Gaussian 09 GINC-KIMIK2034 CBGUSER 000284376 EM64L-G09RevD.01 29-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 316.2884999999998 0 1 AuxInfo=1/0/N:18,23,24,19,21,20,22,14,16,15,17,12,13,9,10,6,11,7,8,5,4,2,3,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(18,19)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1,23.1/rA:42SO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s1s4;s4;s4;s5;s5;;s9s11;s10s11;s7;s8;s7;s8;s11;s14;s15;s16;s17;s19s21;s20s22;s6;s9;s10;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8246.inp" -scrdir="/scratch/" chk=000284376.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 000284376 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 32 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 1 4 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 11 12 13 14 14 15 15 16 16 17 17 18 18 18 19 19 20 20 21 21 22 22 23 24 2 3 5 6 6 7 8 9 10 25 14 16 15 17 12 26 13 27 12 13 18 28 29 19 30 20 31 21 32 22 33 34 35 36 23 37 24 38 23 39 24 40 41 42 1.4618 1.4546 1.7369 1.7272 1.338 1.4906 1.4829 1.3977 1.3977 1.0946 1.4029 1.4033 1.4024 1.406 1.3954 1.0963 1.3954 1.096 1.4058 1.4058 1.4926 1.0878 1.0878 1.3975 1.0896 1.3982 1.0981 1.3971 1.0904 1.3958 1.0896 1.099 1.099 1.101 1.3986 1.089 1.3975 1.0894 1.399 1.0892 1.3998 1.0884 1.0889 1.0888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 2 2 2 3 3 5 6 6 7 1 1 9 1 1 4 4 4 14 4 4 15 5 5 12 5 5 13 12 12 13 9 9 11 10 10 11 7 7 19 8 8 20 7 7 21 8 8 22 11 11 11 34 34 35 14 14 23 15 15 24 16 16 23 17 17 24 19 19 21 20 20 22 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 3 5 6 5 6 6 7 8 8 9 10 10 4 25 25 14 16 16 15 17 17 12 26 26 13 27 27 13 18 18 11 28 28 11 29 29 19 30 30 20 31 31 21 32 32 22 33 33 34 35 36 35 36 36 23 37 37 24 38 38 23 39 39 24 40 40 21 41 41 22 42 42 118.9618 107.9486 108.0692 108.0811 109.4182 103.2257 120.1592 125.5183 114.3219 120.0301 120.0896 119.85 125.6234 115.322 119.054 120.2195 119.7972 119.9833 121.1891 118.9895 119.8104 120.2841 119.9417 119.7703 120.2804 119.9634 119.7525 119.5713 120.2255 120.2013 119.9959 119.8957 120.1055 119.9994 119.8996 120.0984 119.8665 119.978 120.1543 119.855 120.4573 119.6667 119.8531 119.9201 120.2268 120.0217 119.9235 120.0527 112.4875 112.4547 110.6949 106.8361 107.0224 107.0156 120.1409 119.8545 120.0046 120.265 119.5363 120.1928 120.1556 119.8366 120.0074 120.0722 119.9203 120.007 119.9979 120.0136 119.9883 119.9734 120.0622 119.9631 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 6 6 2 2 3 3 5 5 7 7 8 8 6 6 8 8 6 6 7 7 1 1 10 10 1 1 9 9 4 4 16 16 4 4 14 14 4 4 17 17 4 4 15 15 5 5 26 26 5 5 27 27 13 13 18 18 12 12 18 18 12 12 12 13 13 13 7 7 30 30 8 8 31 31 7 7 32 32 8 8 33 33 14 14 37 37 15 15 38 38 16 16 39 39 17 17 40 40 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 5 5 5 5 5 5 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 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 9 10 9 10 9 10 4 25 4 25 4 25 1 25 1 25 14 16 14 16 15 17 15 17 12 26 12 26 13 27 13 27 19 30 19 30 21 32 21 32 20 31 20 31 22 33 22 33 11 28 11 28 11 29 11 29 9 28 9 28 10 29 10 29 34 35 36 34 35 36 23 37 23 37 24 38 24 38 23 39 23 39 24 40 24 40 21 41 21 41 22 42 22 42 19 41 19 41 20 42 20 42 -152.8331 25.1622 -22.952 155.0433 92.8964 -89.1084 64.9961 -114.7007 -65.9293 114.3738 179.1795 -0.5173 179.5484 -0.765 -0.1807 179.5058 -57.3113 122.7344 122.4468 -57.5075 -56.9434 124.2646 123.3136 -55.4784 179.5839 0.3032 1.5838 -177.6969 -179.5782 -0.2849 -1.5793 177.714 179.9655 -0.4242 -0.0803 179.53 -179.5401 0.5312 0.5055 -179.4232 -178.5606 3.1127 0.2216 -178.1051 179.0247 -1.4983 0.2157 179.6927 -0.7805 179.8395 178.5015 -0.8785 0.7717 -179.8212 -178.5232 0.8839 -0.0305 179.3482 179.4679 -1.1534 0.0348 -179.3711 -179.4637 1.1304 29.4453 150.1271 -90.2291 -151.0595 -30.3777 89.2662 -0.326 179.7072 -179.9356 0.0976 -0.3818 -179.5002 177.9582 -1.1601 -0.526 179.6976 179.4025 -0.3739 -0.4943 179.2705 -179.9706 -0.2058 0.3068 -179.8123 -179.7264 0.1545 0.1043 -179.4874 179.2168 -0.3749 0.121 -179.76 179.897 0.016 0.3352 179.9273 -179.4295 0.1627 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 252 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17020 NPrTT= 86462 LenC2= 14349 LenP2D= 44181. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 7.46D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00316 0.00622 0.00871 0.01067 0.01370 0.01549 0.01710 0.01786 0.01912 0.01976 0.02036 0.02050 0.02073 0.02074 0.02082 0.02086 0.02091 0.02100 0.02103 0.02105 0.02107 0.02111 0.02113 0.02114 0.02115 0.02118 0.02125 0.02129 0.02136 0.02141 0.02161 0.02249 0.02440 0.02558 0.03414 0.07158 0.07296 0.10110 0.10846 0.12780 0.14064 0.15808 0.15948 0.15992 0.15998 0.15998 0.15999 0.15999 0.15999 0.16000 0.16000 0.16000 0.16001 0.16008 0.16015 0.16027 0.16066 0.16131 0.17871 0.20989 0.21966 0.21999 0.22003 0.22011 0.22021 0.22675 0.23249 0.23565 0.23829 0.24593 0.24723 0.25001 0.25009 0.25111 0.25513 0.27816 0.32020 0.32559 0.33288 0.33604 0.33794 0.33830 0.33867 0.34098 0.34129 0.34327 0.34720 0.34822 0.34873 0.34890 0.34916 0.34937 0.34947 0.34985 0.35045 0.35072 0.35188 0.35590 0.40885 0.41466 0.41600 0.41678 0.41818 0.42166 0.43292 0.45051 0.45229 0.45367 0.45390 0.45513 0.45729 0.45844 0.45946 0.46091 0.46116 0.46270 0.49063 0.57115 0.62667 0.92275 RFO step: Lambda=-1.29572008D-07. 1 2 3 0.00153596 0.00000102 0.00000000 0.00000065 0.00000020 0.00000020 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 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 3.11104 3.09501 3.58466 3.55280 2.58322 2.83501 2.81640 2.65188 2.65191 2.06711 2.68801 2.68808 2.68803 2.68939 2.66962 2.06977 2.67049 2.06973 2.68489 2.68461 2.86881 2.07152 2.07148 2.66618 2.07115 2.66499 2.07210 2.66613 2.06917 2.66358 2.07027 2.08568 2.08581 2.09264 2.67287 2.07027 2.67140 2.06956 2.67339 2.07021 2.67395 2.07026 2.07039 2.07079 2.10728 1.85805 1.90582 1.86929 1.93076 1.75809 2.03480 2.17954 2.06849 2.06044 2.06707 2.15400 2.20003 1.91123 2.17160 2.11145 2.10009 2.07148 2.11796 2.08944 2.07574 2.05542 2.09810 2.12910 2.05506 2.09847 2.12897 2.07281 2.10504 2.10533 2.11435 2.08360 2.08520 2.11439 2.08326 2.08549 2.10634 2.08353 2.09274 2.09853 2.09764 2.08698 2.10374 2.08436 2.09496 2.10490 2.08659 2.09147 1.94699 1.94713 1.93476 1.88715 1.87237 1.87200 2.09735 2.09050 2.09527 2.10258 2.08357 2.09703 2.09983 2.08861 2.09474 2.09589 2.09068 2.09660 2.08748 2.09792 2.09774 2.08855 2.09760 2.09704 -2.68254 0.39903 -0.40612 2.67545 1.61294 -1.58868 1.53429 -1.63375 -0.82501 2.29014 -2.79767 0.31748 3.01333 -0.09804 -0.15749 3.01432 -0.67891 2.44259 2.48997 -0.67172 -0.68165 2.46977 2.43020 -0.70157 3.10173 -0.00416 0.02338 -3.08251 -3.10285 -0.00025 -0.02472 3.07787 3.10844 -0.06935 -0.01339 3.09201 -3.10365 0.02098 0.01831 -3.14025 3.14012 -0.01224 -0.01123 3.11961 -3.13079 -0.01212 0.02039 3.13906 -0.00210 -3.13416 3.10310 -0.02895 0.00484 3.13526 -3.09703 0.03339 -0.01627 3.11578 3.12244 -0.02870 0.01485 -3.11555 -3.12385 0.02893 0.50726 2.61996 -1.57817 -2.63727 -0.52457 1.56049 0.00013 3.12928 -3.10508 0.02407 -0.00228 -3.13994 -3.13317 0.01234 -0.01002 3.12916 -3.13455 0.00463 -0.01601 3.12205 -3.13461 0.00345 0.00843 3.14063 -3.12069 0.01151 0.00688 -3.13573 -3.13867 0.00191 -0.00351 -3.13571 3.14050 0.00830 0.00224 -3.13834 -3.13580 0.00680 -0.00002 -0.00002 0.00003 0.00003 -0.00004 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00004 0.00002 0.00000 0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00003 -0.00002 -0.00001 0.00000 -0.00012 0.00012 0.00001 -0.00003 0.00002 -0.00003 -0.00002 0.00005 0.00000 0.00003 -0.00002 -0.00003 0.00004 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 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0.00039 0.00005 0.00021 -0.00013 0.00003 0.00010 -0.00011 -0.00004 -0.00010 -0.00006 0.00001 0.00005 0.00000 -0.00007 0.00006 -0.00001 0.00004 0.00000 -0.00003 -0.00007 -0.00054 -0.00058 -0.00056 -0.00048 -0.00051 -0.00049 0.00002 -0.00009 0.00031 0.00020 0.00012 0.00022 -0.00002 0.00007 -0.00006 0.00012 0.00007 0.00025 -0.00010 0.00001 0.00024 0.00035 0.00007 -0.00008 0.00018 0.00003 -0.00002 0.00005 -0.00011 -0.00004 -0.00005 0.00010 -0.00023 -0.00008 0.00001 -0.00006 -0.00011 -0.00018 -0.00001 0.00004 0.00033 0.00022 -0.00011 -0.00001 0.00007 -0.00005 -0.00005 0.00000 0.00004 0.00000 -0.00007 0.00005 0.00006 0.00000 0.00005 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00003 0.00001 0.00004 0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00002 0.00001 0.00004 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00001 0.00016 -0.00031 0.00009 0.00015 -0.00007 -0.00006 0.00014 -0.00041 0.00026 0.00005 -0.00022 0.00017 -0.00003 -0.00041 0.00045 0.00004 0.00010 -0.00014 -0.00006 0.00008 -0.00001 -0.00008 0.00017 -0.00009 -0.00010 -0.00004 0.00014 0.00006 -0.00002 -0.00004 -0.00004 0.00003 0.00000 -0.00002 0.00002 -0.00001 0.00008 0.00006 -0.00015 0.00000 0.00005 -0.00005 0.00007 0.00002 -0.00010 0.00003 0.00003 -0.00006 0.00002 0.00002 0.00005 -0.00007 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00003 -0.00002 0.00000 0.00003 -0.00005 0.00002 -0.00001 0.00001 0.00000 -0.00007 0.00003 0.00004 -0.00002 0.00001 0.00001 -0.00174 -0.00194 -0.00166 -0.00185 -0.00172 -0.00191 0.00062 0.00084 0.00038 0.00060 0.00028 0.00049 0.00026 0.00002 0.00034 0.00011 0.00100 0.00072 0.00093 0.00065 0.00028 -0.00041 0.00037 -0.00032 -0.00019 -0.00012 0.00002 0.00009 0.00022 0.00022 0.00001 0.00001 -0.00028 -0.00062 -0.00001 -0.00035 0.00019 0.00003 -0.00008 -0.00024 -0.00061 -0.00056 0.00008 0.00013 0.00053 0.00038 -0.00015 -0.00030 -0.00004 0.00002 -0.00011 -0.00004 -0.00002 -0.00001 -0.00001 -0.00001 0.00004 -0.00003 0.00009 0.00002 -0.00001 -0.00001 -0.00006 -0.00006 -0.00062 -0.00068 -0.00066 -0.00056 -0.00063 -0.00061 0.00006 0.00001 0.00039 0.00035 0.00002 0.00010 -0.00003 0.00005 0.00012 0.00016 0.00029 0.00032 0.00012 0.00005 0.00027 0.00020 -0.00001 -0.00002 0.00003 0.00002 -0.00005 0.00006 -0.00013 -0.00002 -0.00008 -0.00007 -0.00011 -0.00010 -0.00002 -0.00013 0.00005 -0.00006 3.11104 3.09506 3.58498 3.55302 2.58312 2.83501 2.81647 2.65183 2.65187 2.06711 2.68805 2.68808 2.68796 2.68944 2.66968 2.06976 2.67054 2.06973 2.68490 2.68462 2.86882 2.07150 2.07148 2.66615 2.07115 2.66504 2.07211 2.66615 2.06916 2.66359 2.07026 2.08569 2.08583 2.09265 2.67292 2.07027 2.67140 2.06957 2.67336 2.07022 2.67395 2.07027 2.07039 2.07079 2.10744 1.85774 1.90592 1.86944 1.93068 1.75802 2.03494 2.17913 2.06876 2.06049 2.06684 2.15417 2.20000 1.91082 2.17205 2.11148 2.10018 2.07135 2.11791 2.08951 2.07573 2.05534 2.09826 2.12901 2.05496 2.09843 2.12911 2.07288 2.10502 2.10528 2.11431 2.08364 2.08520 2.11437 2.08328 2.08548 2.10643 2.08359 2.09259 2.09852 2.09768 2.08693 2.10382 2.08438 2.09486 2.10493 2.08662 2.09141 1.94702 1.94715 1.93482 1.88708 1.87236 1.87198 2.09737 2.09050 2.09525 2.10261 2.08354 2.09702 2.09986 2.08856 2.09477 2.09588 2.09070 2.09660 2.08741 2.09795 2.09778 2.08854 2.09760 2.09705 -2.68428 0.39709 -0.40778 2.67360 1.61123 -1.59058 1.53491 -1.63291 -0.82462 2.29074 -2.79739 0.31797 3.01359 -0.09802 -0.15715 3.01443 -0.67791 2.44331 2.49090 -0.67106 -0.68137 2.46936 2.43057 -0.70189 3.10153 -0.00428 0.02340 -3.08241 -3.10263 -0.00003 -0.02472 3.07788 3.10815 -0.06997 -0.01340 3.09166 -3.10346 0.02101 0.01823 -3.14049 3.13951 -0.01280 -0.01115 3.11973 -3.13026 -0.01175 0.02024 3.13876 -0.00215 -3.13414 3.10299 -0.02900 0.00483 3.13525 -3.09705 0.03338 -0.01623 3.11575 3.12253 -0.02867 0.01485 -3.11556 -3.12391 0.02886 0.50665 2.61928 -1.57883 -2.63783 -0.52520 1.55988 0.00018 3.12930 -3.10469 0.02442 -0.00226 -3.13985 -3.13320 0.01239 -0.00990 3.12932 -3.13426 0.00495 -0.01589 3.12210 -3.13434 0.00365 0.00842 3.14061 -3.12065 0.01154 0.00683 -3.13567 -3.13880 0.00189 -0.00359 -3.13578 3.14039 0.00820 0.00222 -3.13847 -3.13576 0.00674 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000120 0.000016 0.005779 0.001536 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.409036e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 1 4 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 11 12 13 14 14 15 15 16 16 17 17 18 18 18 19 19 20 20 21 21 22 22 23 24 2 3 5 6 6 7 8 9 10 25 14 16 15 17 12 26 13 27 12 13 18 28 29 19 30 20 31 21 32 22 33 34 35 36 23 37 24 38 23 39 24 40 41 42 1.6463 1.6378 1.8969 1.8801 1.367 1.5002 1.4904 1.4033 1.4033 1.0939 1.4224 1.4225 1.4224 1.4232 1.4127 1.0953 1.4132 1.0953 1.4208 1.4206 1.5181 1.0962 1.0962 1.4109 1.096 1.4103 1.0965 1.4109 1.095 1.4095 1.0955 1.1037 1.1038 1.1074 1.4144 1.0955 1.4136 1.0952 1.4147 1.0955 1.415 1.0955 1.0956 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 2 2 2 3 3 5 6 6 7 1 1 9 1 1 4 4 4 14 4 4 15 5 5 12 5 5 13 12 12 13 9 9 11 10 10 11 7 7 19 8 8 20 7 7 21 8 8 22 11 11 11 34 34 35 14 14 23 15 15 24 16 16 23 17 17 24 19 19 21 20 20 22 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 3 5 6 5 6 6 7 8 8 9 10 10 4 25 25 14 16 16 15 17 17 12 26 26 13 27 27 13 18 18 11 28 28 11 29 29 19 30 30 20 31 31 21 32 32 22 33 33 34 35 36 35 36 36 23 37 37 24 38 38 23 39 39 24 40 40 21 41 41 22 42 42 120.7382 106.4586 109.1957 107.1024 110.6242 100.7309 116.5854 124.8782 118.5159 118.0547 118.4341 123.4152 126.0525 109.5054 124.4236 120.9769 120.3261 118.6872 121.3504 119.7158 118.9314 117.7667 120.2121 121.9883 117.746 120.2336 121.9811 118.7634 120.6101 120.6262 121.1431 119.3816 119.473 121.1455 119.3617 119.4897 120.6847 119.3775 119.9054 120.2366 120.1856 119.5749 120.5355 119.4251 120.0322 120.6021 119.5527 119.8322 111.5545 111.5626 110.8538 108.1257 107.2789 107.2578 120.1693 119.777 120.0499 120.4692 119.3796 120.1508 120.3113 119.6687 120.0199 120.0858 119.7874 120.1265 119.604 120.2021 120.1917 119.6653 120.1834 120.1513 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 3 3 6 6 2 2 3 3 5 5 7 7 8 8 6 6 8 8 6 6 7 7 1 1 10 10 1 1 9 9 4 4 16 16 4 4 14 14 4 4 17 17 4 4 15 15 5 5 26 26 5 5 27 27 13 13 18 18 12 12 18 18 12 12 12 13 13 13 7 7 30 30 8 8 31 31 7 7 32 32 8 8 33 33 14 14 37 37 15 15 38 38 16 16 39 39 17 17 40 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 5 5 5 5 5 5 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 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 9 10 9 10 9 10 4 25 4 25 4 25 1 25 1 25 14 16 14 16 15 17 15 17 12 26 12 26 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-179.8326 0.1093 -0.2011 -179.6631 179.9375 0.4756 0.1284 -179.8135 -179.6683 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.2884999999998 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7.766194 9.420201 11.278676 10.678299 0.000000 6.702415 7.102260 7.456174 8.789871 4.840466 7.446248 9.426824 9.819013 4.613770 4.110256 2.180504 3.425391 2.717543 8.963741 9.921156 10.711226 10.930844 1.103764 9.857694 11.085099 11.465791 11.990943 11.080448 12.066243 6.805154 5.573371 4.831612 3.745421 2.510549 8.071254 9.241107 11.215859 11.063611 1.787294 0.000000 6.688341 7.404701 7.413831 8.302897 4.815320 7.042249 8.705965 9.477589 4.354113 4.349822 2.174360 3.087405 3.080249 8.010685 9.833152 10.010899 10.471383 1.107377 8.752053 11.076738 10.609530 11.641633 10.041304 11.923681 6.272777 5.213765 5.208006 3.201212 3.189356 7.068361 9.284782 10.660166 10.432073 1.780583 1.780396 0.000000 6.746022 7.820027 7.323242 4.715994 6.872136 5.008423 3.451627 5.913594 6.946434 7.404549 8.014289 7.531798 7.950658 2.173943 7.191348 3.920932 6.052009 8.924770 1.095538 8.349129 3.439495 7.394897 2.180065 8.445055 4.533248 6.872607 7.670188 7.874459 8.575098 2.501491 7.417153 5.015888 5.300596 9.476566 9.734169 8.473970 0.000000 4.814773 4.370568 4.609984 4.706274 6.680671 5.182810 5.888274 3.444209 7.500409 7.372101 9.447948 8.868012 8.761508 7.184223 2.168782 6.003466 3.916398 10.957464 8.339653 1.095166 7.347728 3.440117 8.416263 2.180136 6.211776 7.218794 6.982754 9.607667 9.432097 7.412832 2.488758 5.230714 5.011924 11.393373 11.331954 11.488007 9.315833 0.000000 7.525909 7.977135 8.121917 4.706552 8.570672 5.755208 3.449578 5.090318 9.168786 9.059304 10.620243 10.186146 10.087955 3.917872 6.073301 2.172730 4.958472 11.845551 3.439296 6.814091 1.095508 5.853666 2.179964 6.725771 5.873197 9.039783 8.847483 10.802061 10.636949 5.013364 6.497079 2.501135 4.523310 12.522043 12.472288 11.645381 4.347060 7.690922 0.000000 6.417703 7.029926 5.744784 4.691358 8.089905 5.847113 5.076521 3.450566 8.378774 9.186063 10.711157 9.747336 10.442349 6.096786 3.924628 4.937448 2.172818 12.161525 6.865505 3.440081 5.864334 1.095536 6.770559 2.181399 6.810090 7.699439 9.175620 10.173157 11.332440 6.500243 5.021068 4.460159 2.498742 12.457905 12.865397 12.439349 7.752447 4.348552 6.131148 0.000000 8.040142 8.812352 8.662247 5.442975 8.593563 6.165934 3.943197 6.302979 8.928792 9.057908 10.108484 9.689464 9.806183 3.442083 7.514281 3.443437 6.226089 11.121097 2.181751 8.482288 2.181886 7.373745 1.095602 8.428728 5.920787 8.837734 9.069410 10.151421 10.348674 4.346077 7.852434 4.347071 5.497807 11.757974 11.839020 10.714361 2.514185 9.437198 2.513765 7.607341 0.000000 6.331908 6.415077 5.694600 5.429449 8.187325 6.318382 6.277604 3.939209 8.713567 9.133691 10.949458 10.124574 10.485000 7.522507 3.443568 6.175358 3.440363 12.454310 8.500699 2.181023 7.338246 2.181896 8.426293 1.095815 7.391340 8.161883 8.932080 10.685810 11.286298 7.856872 4.343081 5.407011 4.343934 12.781869 12.992565 12.907970 9.468914 2.514661 7.552662 2.515273 9.352401 0.000000 0.3076731 0.1356613 0.1034989 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= 270 270 270 270 270 MxSgAt= 42 MxSgA2= 42. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F 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= 17020 NPrTT= 86462 LenC2= 14218 LenP2D= 43596. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 8.56D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 272 272 272 272 273 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1357.28653665610 -1357.25025606582 0.036280590286 -1357.73613442195 -0.485878356131 -1357.73734941303 -0.001214991079 -1357.88715055428 -0.149801141253 -1357.92573582951 -0.038585275234 -1357.92884744790 -0.003111618391 -1357.92920280005 -0.000355352141 -1357.92926523346 -0.000062433417 -1357.92927006322 -0.000004829755 -1357.92962026607 -0.000350202853 -1357.92962107339 -0.000000807320 -1357.92962108755 -0.000000014157 -1357.92962181510 -0.000000727557 -1357.92962187342 -0.000000058318 -1357.92962187568 -0.000000002261 -1357.92962187604 -0.000000000353 -1357.92962187608 -0.000000000044 -1357.92962187615 -0.000000000071 -1357.92962188 19 1.354247778822e+03 -7.334212131450e+03 2.544525919543e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769115. IVT= 264010 IEndB= 264010 NGot= 939524096 MDV= 120329402 LenX= 120329402 LenY= 120248305 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.89121830e-01 -2.12633269e+00 6.00861506e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.017562168 -0.099593800 0.001353141 0.015027660 0.077800256 -0.158179014 0.018321344 0.102663951 0.153953991 0.025237546 0.002717563 -0.000087263 -0.053801876 -0.025460643 0.000829749 0.012276145 -0.057889138 0.002673541 -0.011493670 0.007076873 0.002776504 -0.007036640 -0.003432592 -0.000812862 0.009533982 0.003378202 0.016286689 0.009744145 0.000538710 -0.015921469 -0.006287964 -0.002259795 0.000182450 -0.000804236 0.000982073 -0.000572043 -0.000673115 0.001070404 0.000147173 -0.005910840 -0.001845440 0.005176526 -0.008408993 0.002281876 -0.013722914 0.004319621 0.005288589 -0.006226299 0.003421082 -0.005361910 0.004627138 -0.012307140 -0.004594476 0.000163435 -0.001162191 -0.006803407 0.007970413 -0.000822454 0.005439631 -0.007046254 0.005985979 -0.000959609 -0.008019256 0.005633475 0.000975148 0.007503604 0.005625395 -0.009764561 0.001144125 0.006095130 0.009156227 -0.000699129 -0.003259446 0.000977732 -0.000913314 0.001573945 0.000910575 -0.001004093 0.001458059 0.001090694 0.000692672 -0.002834725 -0.000450644 0.004232283 -0.002677126 -0.001157452 -0.004190280 -0.002687012 0.001791227 0.002805277 0.003548404 -0.000443860 0.003072707 0.000201846 0.002495099 -0.002138311 0.000503403 -0.002930735 0.002806097 -0.000627814 0.000913594 0.003554072 -0.000550757 0.000331077 -0.003679975 -0.000416798 -0.004519283 0.000319358 -0.000290203 -0.002864033 0.003630866 -0.000282637 0.002550189 -0.003157774 0.002656331 -0.001044609 -0.003278531 0.003215424 0.000842942 0.003634423 0.002603167 -0.003899371 0.000367998 0.002915719 0.004002723 -0.000255451 0.158179014 0.026188655 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1358.01120631228 -1358.01124124723 -0.000034934950 -1358.01123877344 0.000002473794 -1358.01124153554 -0.000002762105 -1358.01124156096 -0.000000025421 -1358.01124160452 -0.000000043555 -1358.01124160872 -0.000000004208 -1358.01124160893 -0.000000000208 -1358.01124160894 -0.000000000009 -1358.01124160902 -0.000000000080 -1358.01124161 10 1.351999726592e+03 -7.219855349448e+03 2.488955743214e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769115. IVT= 264010 IEndB= 264010 NGot= 939524096 MDV= 120329402 LenX= 120329402 LenY= 120248305 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= 40470 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.280774 -18.745243 -18.743804 -9.951296 -9.950259 -9.940396 -9.938265 -9.935205 -9.930876 -9.930839 -9.924853 -9.924836 -9.924071 -9.921429 -9.921346 -9.920611 -9.919830 -9.919422 -9.910099 -9.909708 -9.908420 -9.906611 -9.904895 -9.903705 -7.872492 -5.892070 -5.890698 -5.889666 -0.948794 -0.855390 -0.803890 -0.803213 -0.780675 -0.749652 -0.729021 -0.697653 -0.692353 -0.688662 -0.680587 -0.675323 -0.650806 -0.618010 -0.575081 -0.571218 -0.559811 -0.550258 -0.543769 -0.535483 -0.505677 -0.488415 -0.474502 -0.460140 -0.437901 -0.434670 -0.431337 -0.422182 -0.412071 -0.410758 -0.402553 -0.396210 -0.393001 -0.389246 -0.387713 -0.386579 -0.380352 -0.373801 -0.367850 -0.354334 -0.341332 -0.337449 -0.333145 -0.329023 -0.324092 -0.319402 -0.316305 -0.306108 -0.301551 -0.282944 -0.247899 -0.245037 -0.241409 -0.239064 -0.235032 -0.226882 -0.225284 -0.220696 -0.214710 -0.206642 -0.095132 -0.068023 -0.059433 -0.057328 -0.050887 -0.047154 -0.035919 -0.007681 -0.005129 0.016035 0.046128 0.078960 0.081301 0.084091 0.091978 0.096303 0.100420 0.107003 0.114929 0.121611 0.126778 0.128728 0.133356 0.138763 0.140768 0.143572 0.145362 0.147221 0.150385 0.154373 0.166167 0.171803 0.178907 0.189014 0.191059 0.195689 0.206980 0.211587 0.217774 0.220701 0.225017 0.235775 0.238287 0.248198 0.251392 0.256179 0.265221 0.274420 0.280597 0.282836 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5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 0.74102 1.22740 0.97774 1.00508 1.12321 0.65591 1.79788 1.79696 1.79662 0.20967 0.20921 0.20797 0.70443 0.69797 0.70701 0.56206 0.44761 0.29627 1.13286 0.85895 0.97519 1.01977 1.24781 1.17940 0.83332 0.51616 0.48423 0.30522 1.13287 0.85891 0.97865 1.01925 1.23769 1.06993 0.94944 0.50656 0.41622 0.36364 1.17443 0.81378 0.76311 0.39841 0.91797 0.91225 0.74416 -0.15624 -0.19818 0.18623 1.17445 0.81390 0.74691 0.57542 0.80313 0.82756 0.94056 0.02978 0.17124 -0.01089 1.17443 0.81381 0.73869 0.75010 0.90008 0.82710 0.85683 0.08816 0.21624 0.29390 1.17437 0.81384 0.75109 0.48775 0.89283 0.88138 0.82165 -0.10099 -0.07908 0.07998 1.17434 0.81383 0.74886 0.48741 0.85733 0.87947 0.87057 0.05761 -0.08938 -0.07629 1.17439 0.81404 0.75587 0.53040 0.89146 0.79084 0.92957 0.06900 0.18982 0.09757 1.17439 0.81405 0.75536 0.53632 0.88044 0.78098 0.95069 0.02112 0.16555 0.17003 1.17446 0.81405 0.76215 0.39065 0.87247 0.77338 0.91384 -0.06519 0.13903 -0.22165 1.17440 0.81405 0.75287 0.55477 0.88077 0.79455 0.93280 0.10434 0.19779 0.16429 1.17440 0.81405 0.75284 0.55516 0.88563 0.79608 0.92622 0.13852 0.22398 0.10446 1.17440 0.81399 0.75242 0.56380 0.90140 0.89544 0.81152 0.22667 0.06859 0.19945 1.17440 0.81392 0.75440 0.58589 0.86102 0.87886 0.86744 0.17426 0.07091 0.19630 1.17440 0.81396 0.75385 0.56523 0.88206 0.92106 0.80371 0.11512 0.12700 0.22672 1.17439 0.81396 0.75356 0.55861 0.83858 0.91345 0.85601 0.14209 0.13442 0.18911 1.17419 0.81433 0.72360 0.73223 0.87905 0.91768 0.93727 0.15870 0.21327 0.25037 1.17441 0.81414 0.75519 0.52746 0.88726 0.90950 0.80840 0.03606 0.10792 0.20542 1.17441 0.81413 0.75591 0.53151 0.84280 0.90397 0.85952 0.08285 0.13216 0.13772 1.17442 0.81414 0.75594 0.52406 0.90684 0.89563 0.80249 0.17294 -0.00813 0.18457 1.17441 0.81414 0.75458 0.52697 0.85777 0.88850 0.86139 0.19552 0.00339 0.15663 1.17443 0.81415 0.75678 0.53873 0.88769 0.91656 0.79360 0.06287 0.13817 0.15576 1.17444 0.81414 0.75732 0.53984 0.84887 0.90484 0.84235 0.14402 0.13794 0.07226 0.50602 0.20262 0.50683 0.20464 0.50666 0.20316 0.51458 0.24315 0.51453 0.24327 0.51506 0.23253 0.50786 0.20387 0.51387 0.22118 0.51525 0.23103 0.50944 0.25982 0.50934 0.25959 0.50595 0.25431 0.51556 0.25384 0.51527 0.25020 0.51537 0.25213 0.51598 0.25566 0.51536 0.25095 0.51570 0.25363 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 S O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.836001 -0.552912 -0.533168 0.444069 -0.072060 -0.659336 0.277164 0.276265 -0.242970 -0.248922 0.446804 -0.370629 -0.371345 -0.407686 -0.377392 -0.383107 -0.374193 -0.800692 -0.225766 -0.234979 -0.222889 -0.233286 -0.238757 -0.236025 0.291358 0.288533 0.290185 0.242264 0.242206 0.252418 0.288267 0.264954 0.253718 0.230740 0.231070 0.239744 0.230604 0.234529 0.232501 0.228361 0.233691 0.230670 0.00000 -1.30573483e-01 -2.28259906e+00 5.96277716e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3319 -5.8018 1.5156 6.0057 -110.5688 -145.9475 -148.6681 12.8546 -2.7487 -1.4792 24.4927 -10.8860 -13.6066 12.8546 -2.7487 -1.4792 -47.1428 -66.0950 51.4964 89.1354 -57.6135 24.0397 -0.1897 -20.3741 18.6711 -5.4379 -8381.3305 -3533.2988 -866.0042 95.8573 -43.2553 -110.3328 70.0310 -42.7682 237.1282 -2002.8751 -1626.5622 -809.4596 150.6276 -16.2300 1.1881 0 -1358.0112416 3.96E-9 1.829E-5 18.2096962,-8.0935023,-10.1161939,9.5570985,-2.0435896,-1.0997849 C01 [X(C21H18O2S1)] -0.1305735 -2.2825991 0.5962777 @ 0.000017497 0.000061593 -0.000033204 -0.000015989 -0.000016412 0.000016568 0.000010266 -0.000001488 -0.000023384 0.000020727 -0.000001632 0.000010536 -0.000048221 -0.000040448 0.000010721 0.000081215 -0.000021807 0.000019360 -0.000016707 0.000015908 0.000013779 -0.000055067 -0.000015792 -0.000064170 0.000049127 0.000003774 -0.000013312 0.000006164 0.000024458 -0.000037919 0.000001185 0.000003203 0.000002011 -0.000015688 0.000003277 0.000011713 -0.000005328 -0.000004785 0.000005966 0.000002254 -0.000011253 -0.000023121 -0.000025612 -0.000023880 0.000033318 -0.000010993 -0.000007144 0.000015525 0.000018178 0.000020652 0.000010370 0.000008221 -0.000000811 0.000001621 -0.000021146 0.000007186 0.000013359 0.000001831 0.000007547 -0.000010015 -0.000002881 -0.000015993 0.000004663 0.000000625 -0.000006474 0.000010606 0.000026683 -0.000011403 0.000001493 0.000014626 0.000012148 -0.000005915 -0.000031336 0.000013905 0.000003711 -0.000010473 0.000000381 0.000007254 0.000012151 0.000000328 0.000005242 -0.000002059 0.000003812 -0.000000423 -0.000002205 -0.000004697 -0.000000385 0.000001091 -0.000000036 0.000018997 0.000000471 -0.000000426 -0.000013564 0.000002885 -0.000011670 -0.000008266 0.000001629 0.000011412 0.000008830 -0.000003107 0.000003741 0.000006469 -0.000008864 0.000005275 -0.000003367 -0.000005769 -0.000005133 -0.000000879 -0.000005341 -0.000001452 0.000008279 -0.000004168 -0.000001000 -0.000007224 0.000008445 0.000004585 0.000006015 0.000008477 -0.000001583 -0.000004200 -0.000001874 -0.000003470 0.000006354 -0.000000921 0.000005604 -0.000003410 316.2884999999998 AuxInfo=1/0/N:18,23,24,19,21,20,22,14,16,15,17,12,13,9,10,6,11,7,8,5,4,2,3,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(18,19)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1,23.1/rA:42SO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s1s4;s4;s4;s5;s5;;s9s11;s10s11;s7;s8;s7;s8;s11;s14;s15;s16;s17;s19s21;s20s22;s6;s9;s10;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000284376 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C21H18O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 316.2884999999998 0 1 AuxInfo=1/0/N:18,23,24,19,21,20,22,14,16,15,17,12,13,9,10,6,11,7,8,5,4,2,3,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(18,19)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1,23.1/rA:42SO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s1s4;s4;s4;s5;s5;;s9s11;s10s11;s7;s8;s7;s8;s11;s14;s15;s16;s17;s19s21;s20s22;s6;s9;s10;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9045.inp" -scrdir="/scratch/" chk=000284376-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 000284376 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 32 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000128 0.000039 0.103838 0.026715 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.238436e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2020.8885728989 284 660 284 88 88 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.2884999999998 AuxInfo=1/0/N:18,23,24,19,21,20,22,14,16,15,17,12,13,9,10,6,11,7,8,5,4,2,3,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(18,19)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1,23.1/rA:42SO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s1s4;s4;s4;s5;s5;;s9s11;s10s11;s7;s8;s7;s8;s11;s14;s15;s16;s17;s19s21;s20s22;s6;s9;s10;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.646293 0.000000 1.637812 2.854640 0.000000 2.903154 3.730875 3.450964 0.000000 1.896918 2.842208 2.847459 4.219155 0.000000 1.880058 2.877538 2.895902 1.366984 2.908778 0.000000 4.247969 5.068456 4.830794 1.500224 5.234347 2.440266 0.000000 3.345840 3.926466 3.412912 1.490374 5.038361 2.533747 2.570357 0.000000 2.841040 4.083225 3.107274 4.859687 1.403312 3.686334 5.758803 5.663906 0.000000 2.846517 3.100850 4.087463 5.036584 1.403333 3.676231 5.934826 5.944338 2.471363 0.000000 4.697560 5.390086 5.395609 6.729150 2.801386 5.409626 7.426407 7.734570 2.467887 2.468184 0.000000 4.155788 5.205798 4.491289 6.112440 2.410844 4.894835 6.858872 7.024536 1.412704 2.835502 1.420784 0.000000 4.159804 4.485827 5.211015 6.252199 2.410989 4.886979 7.005117 7.250152 2.835307 1.413160 1.420636 2.445267 0.000000 4.758581 5.805983 5.341795 2.543752 5.265039 2.958065 1.422436 3.795821 5.550618 5.943683 7.021104 6.448653 6.785486 0.000000 3.257576 3.283539 3.367546 2.539780 5.133242 3.112942 3.784435 1.422444 5.948618 5.906098 7.928372 7.326525 7.292672 5.040543 0.000000 5.380260 5.931310 5.955354 2.535569 6.523010 3.648293 1.422468 3.047953 7.141762 7.125537 8.759751 8.253104 8.238584 2.447301 4.129950 0.000000 4.560812 5.280859 4.247036 2.519806 6.176836 3.717627 3.042431 1.423167 6.584378 7.202016 8.793710 7.939374 8.453267 4.151208 2.450997 3.223829 0.000000 6.215662 6.856734 6.862137 8.161179 4.319345 6.855604 8.748917 9.217237 3.857485 3.857972 1.518108 2.553398 2.553475 8.203700 9.443291 10.078328 10.247304 0.000000 6.147499 7.125842 6.745968 3.839407 6.543289 4.324044 2.462151 4.973441 6.778107 7.110105 8.037156 7.537825 7.833495 1.410881 6.241920 2.825508 5.125200 9.090529 0.000000 4.409874 4.300755 4.155405 3.829159 6.305449 4.489089 4.949947 2.456116 7.041276 7.113813 9.103661 8.438854 8.499262 6.240183 1.410255 5.080230 2.821248 10.621278 7.375171 0.000000 6.638430 7.225865 7.240915 3.832733 7.589542 4.820169 2.460332 4.429560 8.130282 8.120326 9.589921 9.126800 9.117194 2.822372 5.532764 1.410858 4.410158 10.808792 2.445186 6.424621 0.000000 5.439345 5.962738 4.888826 3.818271 7.175332 4.926844 4.413973 2.460584 7.579859 8.216667 9.860478 8.969719 9.508493 5.550435 2.829122 4.384628 1.409507 11.335924 6.462861 2.445529 5.497336 0.000000 6.969516 7.752139 7.586149 4.347411 7.603796 5.097843 2.847596 5.235203 7.978806 8.118417 9.272790 8.817207 8.941372 2.448870 6.452729 2.450830 5.239259 10.365826 1.414423 7.459937 1.414696 6.447069 0.000000 5.381033 5.558193 4.853297 4.333653 7.235675 5.243364 5.211538 2.843402 7.787350 8.182570 10.004986 9.199845 9.533559 6.460081 2.451328 5.194083 2.447148 11.511687 7.477418 1.413642 6.417819 1.414994 7.465728 0.000000 2.470728 3.383373 3.668827 2.180778 2.763614 1.093867 2.694983 3.542544 3.526756 3.274986 4.852595 4.508969 4.316301 2.758672 4.154934 3.939217 4.653263 6.213044 4.003585 5.549485 4.888952 5.931056 4.920374 6.309954 0.000000 2.938109 4.397586 2.643267 4.680032 2.171581 3.725211 5.604628 5.320648 1.095274 3.452464 3.469831 2.198797 3.929651 5.427367 5.701787 6.990543 6.055428 4.750431 6.681207 6.686835 8.001684 6.984326 7.874501 7.271471 3.793960 0.000000 2.947775 2.635976 4.400176 5.000013 2.171815 3.710163 5.921365 5.834580 3.452508 1.095257 3.469927 3.929680 2.199121 6.117974 5.624529 6.964667 7.185923 4.750789 7.265478 6.820600 7.987523 8.152032 8.124974 7.997594 3.378045 4.337711 0.000000 5.012454 6.176190 5.079187 6.811376 3.407157 5.689662 7.487544 7.689586 2.171855 3.931599 2.180107 1.096200 3.439062 6.962704 8.079202 8.904584 8.469706 2.755929 7.985344 9.137083 9.722826 9.477394 9.320294 9.787459 5.332766 2.531026 5.025510 0.000000 5.018133 5.073682 6.180995 7.033020 3.407187 5.677484 7.724289 8.052914 3.931391 2.172034 2.180140 3.439179 1.096181 7.510015 8.024314 8.880527 9.311410 2.756409 8.475981 9.235752 9.706710 10.368605 9.528157 10.339158 5.041397 5.025500 2.531067 4.345502 0.000000 4.324470 5.566743 4.849457 2.753320 4.533568 2.736923 2.180392 4.077469 4.633948 5.290000 6.103171 5.458981 6.019200 1.096003 5.260269 3.440200 4.528969 7.255150 2.175710 6.500666 3.917883 5.925924 3.440775 6.787363 2.387353 4.507399 5.637541 5.912573 6.810689 0.000000 2.765355 2.351333 3.297430 2.768342 4.587832 2.902461 4.085541 2.189554 5.595804 5.164242 7.352010 6.914963 6.574687 5.265518 1.096508 4.533241 3.449332 8.859321 6.503133 2.172001 5.924751 3.925543 6.785805 3.440561 3.837442 5.539519 4.747839 7.765857 7.221299 5.405945 0.000000 5.459919 5.780658 5.990133 2.739336 6.836057 3.938494 2.180078 2.758376 7.567080 7.424910 9.258099 8.762441 8.640816 3.439965 3.587115 1.094957 2.925309 10.638663 3.920457 4.363376 2.176185 3.848732 3.442354 4.481717 4.427404 7.403486 7.149245 9.465997 9.265012 4.345476 4.051606 0.000000 5.059353 5.984715 4.752557 2.723800 6.464526 3.956285 2.765422 2.182573 6.721529 7.525263 8.911764 8.005719 8.684297 3.620719 3.444141 2.955752 1.095541 10.305951 4.434595 3.916770 3.913658 2.173305 4.564733 3.438802 4.732456 6.146438 7.609729 8.449475 9.566440 4.044601 4.356967 2.969972 0.000000 6.700234 7.453690 7.106774 8.713091 4.839944 7.445854 9.341085 9.695378 4.106897 4.616033 2.180351 2.713208 3.428371 8.771634 9.938170 10.712376 10.642058 1.103696 9.677794 11.051160 11.462915 11.681355 10.997697 11.874662 6.890164 4.827721 5.576204 2.502348 3.750895 7.766195 9.420202 11.278677 10.678299 0.000000 6.702415 7.102260 7.456173 8.789871 4.840465 7.446248 9.426824 9.819012 4.613769 4.110255 2.180503 3.425391 2.717542 8.963740 9.921155 10.711226 10.930844 1.103764 9.857694 11.085099 11.465791 11.990942 11.080447 12.066243 6.805154 5.573371 4.831611 3.745421 2.510549 8.071254 9.241106 11.215859 11.063611 1.787293 0.000000 6.688341 7.404702 7.413830 8.302896 4.815320 7.042249 8.705965 9.477589 4.354113 4.349821 2.174359 3.087404 3.080249 8.010684 9.833151 10.010899 10.471382 1.107377 8.752053 11.076738 10.609530 11.641632 10.041303 11.923681 6.272776 5.213765 5.208005 3.201212 3.189355 7.068361 9.284782 10.660166 10.432072 1.780583 1.780396 0.000000 6.746022 7.820028 7.323242 4.715994 6.872137 5.008424 3.451627 5.913594 6.946435 7.404549 8.014290 7.531799 7.950658 2.173943 7.191349 3.920932 6.052009 8.924770 1.095537 8.349129 3.439495 7.394896 2.180065 8.445055 4.533248 6.872607 7.670189 7.874459 8.575097 2.501491 7.417153 5.015888 5.300595 9.476567 9.734170 8.473970 0.000000 4.814773 4.370568 4.609985 4.706274 6.680672 5.182810 5.888274 3.444209 7.500409 7.372101 9.447948 8.868012 8.761508 7.184224 2.168782 6.003465 3.916398 10.957464 8.339654 1.095166 7.347728 3.440117 8.416264 2.180136 6.211776 7.218794 6.982754 9.607667 9.432097 7.412832 2.488758 5.230713 5.011924 11.393373 11.331954 11.488007 9.315833 0.000000 7.525908 7.977135 8.121917 4.706552 8.570673 5.755208 3.449577 5.090318 9.168787 9.059304 10.620243 10.186146 10.087955 3.917872 6.073302 2.172730 4.958471 11.845550 3.439296 6.814091 1.095508 5.853665 2.179965 6.725771 5.873197 9.039783 8.847484 10.802061 10.636949 5.013363 6.497079 2.501135 4.523310 12.522043 12.472287 11.645380 4.347060 7.690922 0.000000 6.417702 7.029925 5.744784 4.691357 8.089905 5.847112 5.076521 3.450565 8.378774 9.186063 10.711157 9.747336 10.442348 6.096786 3.924628 4.937448 2.172818 12.161525 6.865505 3.440081 5.864335 1.095535 6.770560 2.181399 6.810090 7.699439 9.175620 10.173156 11.332439 6.500243 5.021068 4.460159 2.498743 12.457905 12.865396 12.439348 7.752447 4.348551 6.131148 0.000000 8.040142 8.812352 8.662247 5.442975 8.593563 6.165934 3.943197 6.302979 8.928793 9.057907 10.108484 9.689463 9.806182 3.442083 7.514281 3.443437 6.226089 11.121096 2.181751 8.482288 2.181886 7.373745 1.095602 8.428729 5.920787 8.837734 9.069410 10.151421 10.348673 4.346076 7.852434 4.347072 5.497807 11.757974 11.839019 10.714361 2.514185 9.437198 2.513765 7.607341 0.000000 6.331909 6.415077 5.694601 5.429449 8.187325 6.318382 6.277603 3.939209 8.713567 9.133692 10.949459 10.124575 10.485000 7.522507 3.443568 6.175358 3.440364 12.454310 8.500699 2.181022 7.338246 2.181896 8.426293 1.095814 7.391340 8.161883 8.932081 10.685810 11.286298 7.856872 4.343081 5.407010 4.343934 12.781870 12.992565 12.907970 9.468914 2.514660 7.552661 2.515273 9.352401 0.000000 C21H18O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.2884999999998 AuxInfo=1/0/N:18,23,24,19,21,20,22,14,16,15,17,12,13,9,10,6,11,7,8,5,4,2,3,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(18,19)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1,23.1/rA:42SO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s1s4;s4;s4;s5;s5;;s9s11;s10s11;s7;s8;s7;s8;s11;s14;s15;s16;s17;s19s21;s20s22;s6;s9;s10;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3076730 0.1356613 0.1034989 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= 17020 NPrTT= 86462 LenC2= 14218 LenP2D= 43596. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 8.56D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 272 272 272 273 274 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1357.33339682291 -1356.66455630190 0.668840521008 -1357.55260475705 -0.888048455147 -1356.96113108111 0.591473675944 -1357.88521925577 -0.924088174657 -1357.88833375103 -0.003114495260 -1358.00776170034 -0.119427949314 -1358.00854832010 -0.000786619759 -1358.01094691141 -0.002398591311 -1358.01114528037 -0.000198368956 -1358.01116368041 -0.000018400040 -1358.01116918844 -0.000005508035 -1358.01117613708 -0.000006948638 -1358.01117223699 0.000003900092 -1358.01117704397 -0.000004806978 -1358.01117683301 0.000000210953 -1358.01117715894 -0.000000325926 -1358.01117718958 -0.000000030642 -1358.01117719056 -0.000000000979 -1358.01117719062 -0.000000000062 -1358.01117719067 -0.000000000049 -1358.01117719 21 1.352000059040e+03 -7.219855551851e+03 2.488955742721e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=830769583. IVT= 264478 IEndB= 264478 NGot= 939524096 MDV= 120328934 LenX= 120328934 LenY= 120247837 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523388 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=830517680. 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.72D-14 1.00D-09 XBig12= 7.16D+02 1.35D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.72D-14 1.00D-09 XBig12= 2.55D+02 5.44D+00. 126 vectors produced by pass 2 Test12= 1.72D-14 1.00D-09 XBig12= 7.23D-01 8.87D-02. 126 vectors produced by pass 3 Test12= 1.72D-14 1.00D-09 XBig12= 3.06D-04 1.12D-03. 100 vectors produced by pass 4 Test12= 1.72D-14 1.00D-09 XBig12= 9.11D-08 3.49D-05. 14 vectors produced by pass 5 Test12= 1.72D-14 1.00D-09 XBig12= 1.09D-11 1.83D-07. 3 vectors produced by pass 6 Test12= 1.72D-14 1.00D-09 XBig12= 2.56D-15 4.03D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 621 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 270.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 351.726 21.588 273.661 -5.664 11.375 186.176 589.275 48.771 516.661 -28.612 39.235 451.624 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4749.800S 2018-03-29T23:50:34.000+02:00 -88.28076 -18.74523 -18.74380 -9.95130 -9.95026 -9.94040 -9.93826 -9.93521 -9.93088 -9.93084 -9.92486 -9.92484 -9.92407 -9.92142 -9.92134 -9.92061 -9.91983 -9.91942 -9.91009 -9.90970 -9.90841 -9.90662 -9.90489 -9.90370 -7.87249 -5.89206 -5.89069 -5.88966 -0.94879 -0.85539 -0.80389 -0.80321 -0.78066 -0.74965 -0.72902 -0.69766 -0.69235 -0.68866 -0.68059 -0.67533 -0.65081 -0.61801 -0.57508 -0.57122 -0.55981 -0.55026 -0.54377 -0.53548 -0.50567 -0.48841 -0.47449 -0.46012 -0.43790 -0.43467 -0.43134 -0.42218 -0.41207 -0.41076 -0.40255 -0.39621 -0.39300 -0.38925 -0.38771 -0.38658 -0.38035 -0.37381 -0.36785 -0.35434 -0.34133 -0.33745 -0.33315 -0.32903 -0.32409 -0.31940 -0.31630 -0.30611 -0.30155 -0.28295 -0.24790 -0.24504 -0.24141 -0.23906 -0.23503 -0.22688 -0.22528 -0.22069 -0.21471 -0.20664 -0.09513 -0.06802 -0.05943 -0.05733 -0.05088 -0.04716 -0.03592 -0.00767 -0.00513 0.01603 0.04614 0.07896 0.08130 0.08409 0.09199 0.09631 0.10042 0.10702 0.11493 0.12162 0.12677 0.12872 0.13337 0.13876 0.14076 0.14357 0.14536 0.14722 0.15039 0.15437 0.16618 0.17180 0.17890 0.18900 0.19105 0.19570 0.20699 0.21158 0.21778 0.22070 0.22502 0.23578 0.23828 0.24820 0.25139 0.25617 0.26522 0.27440 0.28059 0.28282 0.28628 0.29363 0.29719 0.30241 0.31332 0.31533 0.32107 0.32784 0.32846 0.33818 0.33892 0.34094 0.34846 0.35022 0.35760 0.35999 0.36292 0.36609 0.37050 0.37384 0.37968 0.38031 0.38197 0.38997 0.39359 0.39467 0.39565 0.39957 0.40622 0.40779 0.41242 0.41831 0.42002 0.42826 0.43715 0.44275 0.44808 0.45895 0.47044 0.47741 0.48161 0.49203 0.49753 0.50162 0.50888 0.51468 0.54592 0.55082 0.56372 0.57247 0.58222 0.59517 0.60292 0.60783 0.60998 0.61203 0.61611 0.61964 0.62718 0.63932 0.65166 0.65841 0.66802 0.67524 0.69819 0.71060 0.72305 0.72542 0.73426 0.74908 0.76529 0.77910 0.81286 0.82803 0.83467 0.85435 0.86785 0.87190 0.87931 0.90044 0.90774 0.91978 0.92387 0.93859 0.94074 0.95706 0.96548 0.97938 0.98626 0.99659 0.99808 1.02118 1.03316 1.04085 1.05067 1.07112 1.07369 1.09499 1.10883 1.12640 1.14541 1.15754 1.16309 1.18258 1.19691 1.21435 1.25062 1.25866 1.26758 1.31840 1.32788 1.34782 1.35305 1.42745 1.45058 1.49218 1.51057 1.54320 5.09511 5.14915 5.22874 7.46201 22.25974 22.29416 22.41235 22.49606 22.51202 22.54224 22.55472 22.55916 22.58098 22.59779 22.60008 22.63970 22.64371 22.65987 22.67415 22.68268 22.68791 22.72445 22.76180 22.76468 22.78084 41.43618 41.46216 191.71808 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 S O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.836254 -0.552933 -0.533248 0.443820 -0.072071 -0.659303 0.277301 0.276077 -0.242971 -0.249014 0.446806 -0.370539 -0.371400 -0.407726 -0.377320 -0.383157 -0.373883 -0.800745 -0.225819 -0.234994 -0.222850 -0.233348 -0.238714 -0.235904 0.291312 0.288498 0.290206 0.242237 0.242234 0.252416 0.288258 0.264992 0.253667 0.230748 0.231076 0.239753 0.230627 0.234538 0.232473 0.228377 0.233665 0.230608 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 S O O C C C C C C C C C C C C C C C C C C C C C 0.836254 -0.552933 -0.533248 0.443820 -0.072071 -0.367991 0.277301 0.276077 0.045526 0.041191 0.446806 -0.128302 -0.129167 -0.155310 -0.089062 -0.118166 -0.120216 -0.099168 0.004808 -0.000456 0.009622 -0.004970 -0.005050 -0.005297 0.00000 2.58608347e-01 2.33260837e+00 2.75069854e-01 3.51725976e+02 2.15881923e+01 2.73660924e+02 -5.66388868e+00 1.13751412e+01 1.86176127e+02 -22.6067 -7.7173 -5.0867 -3.8840 0.0006 0.0013 0.0016 20.2452 27.7290 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -22.5034 19.9827 27.6650 30.6783 46.1128 63.4801 67.8797 72.2577 94.1766 129.3646 141.5209 153.0788 176.8581 212.2732 224.3996 249.9077 275.3527 290.0838 298.2641 342.5223 370.9538 395.9974 405.8175 407.5913 409.4349 425.7853 445.6057 480.1354 501.9613 543.9116 582.4630 608.9022 614.3862 617.9830 622.4065 646.5368 674.3779 702.3930 704.1653 711.9343 725.7347 743.6010 770.4378 780.7547 787.3309 789.0052 829.4157 852.7117 854.8425 860.6545 901.4454 912.5290 933.1638 942.9519 962.8656 980.5111 981.6658 986.0376 988.6445 988.9485 989.8011 997.3449 999.3370 1003.4528 1027.0067 1031.1001 1049.6200 1055.2363 1085.6676 1092.4307 1115.9723 1154.6000 1174.7468 1175.8490 1182.0539 1193.5692 1205.8809 1217.7328 1222.0087 1294.3640 1307.7889 1320.9162 1341.6629 1375.4773 1379.2406 1380.1463 1389.6689 1399.0005 1432.4817 1436.1423 1470.9224 1473.4565 1474.1824 1477.4617 1485.5338 1561.8167 1580.5907 1588.9630 1595.6888 1596.1575 1606.9534 1610.4445 2979.5459 3062.0505 3091.9797 3122.4309 3127.0167 3127.8195 3133.0692 3133.9911 3134.3915 3139.5200 3145.5037 3152.3251 3155.5955 3156.0928 3159.3843 3166.1216 3168.5364 3170.8402 1.0134 5.4051 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