Gaussian 09 GINC-KIMIK2020 CBGUSER 000242044 EM64L-G09RevD.01 18-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 336.27659999999975 0 1 AuxInfo=1/0/N:25,23,24,21,22,17,19,18,20,15,16,11,13,12,14,10,8,9,7,6,2,3,4,5,1/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(17,18)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.1,24.1/rA:43SOOO1O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s2;s1s6;s6;s6;s7;s8;s9;s8;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s21s22;s7;s2;s11;s12;s13;s14;s15;s16;s3;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18963.inp" -scrdir="/scratch/" chk=000242044.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 000242044 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 32 16 16 16 16 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 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 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 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 1 1 2 2 3 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 25 3 4 5 7 6 27 34 7 8 9 10 26 11 13 12 14 15 16 17 28 18 29 19 30 20 31 21 32 22 33 23 35 24 36 23 37 24 38 25 39 25 40 41 42 43 1.6785 1.4407 1.444 1.7594 1.4288 1.0097 0.9733 1.5663 1.5255 1.5286 1.5069 1.1297 1.401 1.4025 1.4002 1.4042 1.4045 1.4033 1.3979 1.0934 1.3986 1.0908 1.3972 1.0885 1.3964 1.0934 1.3975 1.0878 1.3966 1.0949 1.3979 1.0887 1.3979 1.0894 1.399 1.0884 1.3987 1.0891 1.3981 1.0889 1.3986 1.0893 1.0884 1.089 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 3 3 3 4 4 5 6 1 2 2 2 7 7 8 1 1 1 6 6 10 6 6 11 6 6 12 7 7 15 8 8 17 9 9 18 8 8 19 9 9 20 10 10 21 10 10 22 11 11 23 12 12 24 13 13 23 14 14 24 15 15 25 16 16 25 17 17 19 18 18 20 21 21 22 1 1 1 1 1 1 2 3 6 6 6 6 6 6 7 7 7 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 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 4 5 7 5 7 7 27 34 7 8 9 8 9 9 6 10 26 10 26 26 11 13 13 12 14 14 15 16 16 17 28 28 18 29 29 19 30 30 20 31 31 21 32 32 22 33 33 23 35 35 24 36 36 23 37 37 24 38 38 25 39 39 25 40 40 19 41 41 20 42 42 22 43 43 102.7338 106.3879 104.5791 120.778 110.0457 110.7114 112.2534 115.3696 108.7794 105.9191 108.9782 110.0154 112.8335 110.0656 110.9871 110.511 108.816 112.7779 105.8528 107.6645 120.1683 119.9492 119.8824 123.3031 117.2599 119.3973 119.0665 121.2264 119.707 119.9796 119.5577 120.4628 120.1374 121.1991 118.6585 119.9073 120.4457 119.6428 120.3799 119.3963 120.2237 119.9573 120.5798 119.4627 119.9753 119.987 120.0318 120.1492 119.7764 120.0744 120.2731 119.6534 120.0722 120.1941 119.8362 119.9694 120.0193 119.887 120.0937 120.2669 119.7415 119.9916 120.3081 119.6661 120.0258 119.8869 120.0865 120.0266 119.7874 120.1024 120.1102 119.7826 120.1099 120.1075 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 4 5 7 3 3 3 4 4 4 5 5 5 27 27 27 2 2 2 8 8 8 9 9 9 2 2 7 7 9 9 2 2 7 7 8 8 1 1 6 6 26 26 6 6 13 13 6 6 11 11 6 6 14 14 6 6 12 12 7 7 16 16 7 7 15 15 8 8 28 28 9 9 29 29 8 8 30 30 9 9 31 31 10 10 32 32 10 10 33 33 11 11 35 35 12 12 36 36 13 13 37 37 14 14 38 38 15 15 39 39 16 16 40 40 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 3 3 3 7 7 7 7 7 7 7 7 7 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 34 34 34 6 10 26 6 10 26 6 10 26 7 8 9 1 10 26 1 10 26 1 10 26 11 13 11 13 11 13 12 14 12 14 12 14 15 16 15 16 15 16 17 28 17 28 19 30 19 30 18 29 18 29 20 31 20 31 21 32 21 32 22 33 22 33 23 35 23 35 24 36 24 36 23 37 23 37 24 38 24 38 25 39 25 39 25 40 25 40 19 41 19 41 20 42 20 42 17 41 17 41 18 42 18 42 22 43 22 43 21 43 21 43 -25.0902 102.7376 -140.0435 -142.0234 -16.1324 101.8853 108.2615 -125.8475 -7.8298 -27.8181 98.0729 -143.9094 -72.2453 169.5308 51.1471 58.8005 -65.8177 176.7074 174.407 49.7888 -67.6861 -62.2551 173.1268 55.6518 9.2268 -170.6386 -108.1719 71.9626 126.8861 -52.9793 -147.0856 35.224 -26.1432 156.1665 97.1669 -80.5234 108.7507 -71.2955 -126.3711 53.5827 -9.9697 169.9841 179.948 -0.0833 -0.1865 179.7822 -179.8576 0.8969 0.2766 -178.969 -178.5 2.3231 -0.8565 179.9665 178.6138 -1.2746 0.8294 -179.059 -179.4877 0.6661 0.5578 -179.2884 179.4858 -1.3909 -0.5607 178.5626 -0.0434 -179.9511 179.9882 0.0805 0.3913 -179.2067 179.589 -0.009 -0.1373 -179.9698 179.1143 -0.7182 -0.3328 179.687 179.5547 -0.4255 -0.168 179.9054 179.6798 -0.2467 0.174 -179.796 -178.9489 1.081 0.1831 -179.8955 -179.9095 0.0119 0.1117 -179.8099 179.708 -0.2136 -0.0925 179.986 179.7398 -0.1816 -0.1406 179.781 179.8396 -0.2388 -0.2203 179.8503 179.7061 -0.2234 0.2175 -179.8531 -179.8125 0.1169 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 243 258 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 43 43 43 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= 18145 NPrTT= 92384 LenC2= 16226 LenP2D= 51078. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 6.96D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 243 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00022 0.00179 0.00421 0.00459 0.00631 0.01236 0.01288 0.01453 0.01554 0.01630 0.02011 0.02060 0.02074 0.02078 0.02083 0.02095 0.02100 0.02102 0.02107 0.02109 0.02109 0.02112 0.02112 0.02113 0.02116 0.02116 0.02117 0.02119 0.02120 0.02121 0.02124 0.02126 0.02142 0.02158 0.02666 0.04915 0.06153 0.06486 0.07350 0.07621 0.08574 0.09272 0.10414 0.11516 0.12730 0.15848 0.15949 0.15990 0.15998 0.15999 0.15999 0.16000 0.16000 0.16001 0.16001 0.16002 0.16006 0.16013 0.16024 0.16066 0.16529 0.17199 0.18032 0.20222 0.20833 0.21478 0.21994 0.21998 0.22005 0.22030 0.22041 0.22304 0.22503 0.23546 0.23638 0.23779 0.25684 0.26692 0.28812 0.29119 0.29761 0.30920 0.32121 0.33723 0.34464 0.34471 0.34655 0.34883 0.34891 0.34917 0.34936 0.34953 0.34965 0.34995 0.35006 0.35021 0.35054 0.35115 0.35369 0.40902 0.41511 0.41644 0.41713 0.41781 0.42107 0.42517 0.44121 0.44940 0.45238 0.45537 0.45551 0.45646 0.45820 0.45920 0.45966 0.46058 0.46106 0.46143 0.47305 0.48684 0.50472 0.54154 0.94305 RFO step: Lambda=-5.23667320D-08. 1 2 3 0.00092422 0.00000146 0.00000000 0.00000143 0.00000013 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 3.54534 3.06285 3.10865 4.25511 2.76673 1.91733 1.89230 2.93162 2.93385 2.92827 2.77547 2.07826 2.67311 2.67945 2.67648 2.68180 2.69738 2.69675 2.66906 2.06483 2.67135 2.06974 2.66700 2.07109 2.66254 2.06784 2.65628 2.07279 2.65731 2.06498 2.67240 2.07079 2.66593 2.06981 2.67246 2.07043 2.67401 2.07055 2.67566 2.06905 2.67672 2.06972 2.07058 2.07031 2.07090 1.86015 1.86395 1.69764 2.03741 2.08735 1.87390 1.86653 1.84316 1.93499 1.87509 1.91921 1.83272 1.98535 1.91150 1.76564 1.85889 1.63365 2.15882 1.97666 1.96825 2.09845 2.09733 2.08739 2.17087 2.03908 2.07196 2.05273 2.15466 2.07573 2.09429 2.07457 2.11397 2.10366 2.12668 2.05261 2.09878 2.09902 2.08483 2.10765 2.07116 2.10435 2.10837 2.08399 2.09082 2.09500 2.07300 2.11516 2.10188 2.08727 2.09404 2.10117 2.08418 2.09776 2.09692 2.09019 2.09602 2.09808 2.08965 2.09545 2.08984 2.09637 2.09695 2.10273 2.08933 2.09109 2.08701 2.09878 2.09737 2.08381 2.09895 2.10039 2.09457 2.09345 2.09516 -1.00461 1.18511 3.11647 -2.48243 -0.20642 1.80130 1.81490 -2.19227 -0.18455 -0.55927 1.71674 -2.55872 -1.15300 3.13675 1.05765 1.13260 -0.93844 2.85850 -3.13069 1.08147 -1.40478 -1.04098 -3.11201 0.68493 0.12471 -3.02184 -1.93619 1.20045 2.20876 -0.93779 -2.55925 0.63737 -0.37722 2.81940 1.66726 -1.41930 1.61763 -1.51238 -2.63887 0.51431 -0.14988 3.00329 -3.14010 -0.02714 0.00642 3.11939 -3.13157 0.04602 0.00510 -3.10050 -3.09471 0.07057 -0.00911 -3.12702 3.09355 -0.05685 0.00373 3.13652 3.13478 -0.00734 -0.01785 3.12322 -3.13882 0.00989 0.01450 -3.11998 -0.01571 3.12600 -3.12801 0.01369 0.01006 -3.11831 3.12895 0.00059 -0.00743 -3.13713 3.09846 -0.03124 0.00077 3.13812 -3.13186 0.00550 0.01310 -3.13680 -3.12796 0.00533 -0.00662 -3.13979 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0.00001 0.00010 0.00004 0.00007 0.00001 -0.00003 -0.00002 -0.00004 -0.00002 0.00006 0.00005 0.00010 0.00009 -0.00001 -0.00006 0.00018 0.00050 0.00003 0.00005 -0.00001 0.00001 0.00000 0.00003 0.00002 -0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 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 0.00018 -0.00016 0.00011 0.00001 0.00003 -0.00016 0.00010 0.00001 0.00005 -0.00015 -0.00005 0.00002 0.00011 0.00000 -0.00013 -0.00013 -0.00009 0.00011 0.00009 0.00002 -0.00008 0.00005 0.00002 0.00002 -0.00002 -0.00001 -0.00002 0.00004 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 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0.00004 0.00002 0.00000 0.00002 -0.00001 0.00001 0.00003 -0.00003 -0.00001 -0.00022 -0.00004 0.00032 0.00116 0.00010 0.00004 -0.00001 -0.00023 0.00014 -0.00005 0.00000 0.00003 -0.00005 0.00001 -0.00008 0.00003 0.00003 0.00003 0.00002 0.00001 0.00005 -0.00001 -0.00003 0.00000 -0.00003 0.00000 -0.00003 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00004 0.00000 0.00002 0.00000 0.00004 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00026 -0.00012 0.00028 -0.00008 0.00010 -0.00036 0.00012 0.00023 0.00006 -0.00012 -0.00005 0.00000 0.00027 -0.00019 -0.00010 -0.00038 0.00002 0.00015 0.00018 -0.00002 -0.00008 0.00002 0.00006 0.00003 -0.00009 0.00006 -0.00008 0.00010 -0.00002 -0.00003 0.00001 0.00003 -0.00004 0.00003 0.00001 -0.00004 0.00002 0.00001 -0.00002 0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00004 0.00005 -0.00001 0.00000 0.00001 0.00001 -0.00004 0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00467 -0.00468 -0.00500 0.00002 -0.00006 -0.00016 -0.00053 -0.00060 -0.00070 -0.00010 -0.00017 -0.00027 -0.00019 -0.00015 0.00018 0.00000 0.00051 0.00002 -0.00011 0.00040 -0.00009 -0.00020 0.00031 -0.00018 -0.00062 -0.00038 -0.00064 -0.00039 -0.00085 -0.00061 0.00048 0.00047 0.00073 0.00072 0.00077 0.00076 -0.00030 -0.00024 -0.00068 -0.00062 -0.00013 -0.00007 0.00025 0.00032 0.00000 0.00008 -0.00023 -0.00022 0.00001 0.00003 0.00008 0.00014 0.00009 0.00015 -0.00007 -0.00008 -0.00008 -0.00009 0.00013 0.00009 0.00007 0.00004 -0.00008 -0.00009 -0.00002 -0.00003 0.00001 0.00000 -0.00007 -0.00008 -0.00006 -0.00002 -0.00011 -0.00008 -0.00004 -0.00001 -0.00005 -0.00003 0.00004 0.00000 0.00004 0.00001 -0.00006 -0.00005 -0.00002 -0.00001 -0.00005 -0.00006 -0.00005 -0.00005 -0.00003 -0.00003 -0.00002 -0.00002 0.00001 -0.00001 -0.00003 -0.00004 0.00005 0.00004 0.00002 0.00002 0.00000 0.00002 0.00004 0.00005 -0.00001 -0.00002 -0.00002 -0.00003 0.00007 0.00008 0.00007 0.00008 3.54512 3.06281 3.10897 4.25628 2.76683 1.91738 1.89229 2.93139 2.93399 2.92822 2.77547 2.07829 2.67306 2.67947 2.67640 2.68183 2.69741 2.69678 2.66908 2.06484 2.67140 2.06973 2.66697 2.07109 2.66250 2.06784 2.65625 2.07280 2.65731 2.06497 2.67238 2.07079 2.66590 2.06981 2.67248 2.07043 2.67405 2.07055 2.67568 2.06905 2.67670 2.06972 2.07058 2.07031 2.07089 1.86041 1.86384 1.69792 2.03733 2.08745 1.87353 1.86665 1.84339 1.93505 1.87497 1.91916 1.83272 1.98562 1.91131 1.76554 1.85850 1.63367 2.15897 1.97684 1.96823 2.09837 2.09735 2.08745 2.17091 2.03899 2.07202 2.05266 2.15476 2.07571 2.09426 2.07458 2.11399 2.10362 2.12671 2.05262 2.09874 2.09904 2.08484 2.10762 2.07116 2.10437 2.10839 2.08399 2.09081 2.09499 2.07296 2.11521 2.10187 2.08727 2.09405 2.10118 2.08414 2.09778 2.09691 2.09021 2.09600 2.09807 2.08968 2.09543 2.08983 2.09638 2.09694 2.10274 2.08932 2.09109 2.08703 2.09877 2.09736 2.08382 2.09897 2.10037 2.09458 2.09344 2.09516 -1.00928 1.18043 3.11147 -2.48241 -0.20648 1.80115 1.81437 -2.19288 -0.18525 -0.55937 1.71657 -2.55899 -1.15318 3.13660 1.05782 1.13259 -0.93793 2.85852 -3.13080 1.08187 -1.40487 -1.04117 -3.11169 0.68475 0.12409 -3.02221 -1.93682 1.20006 2.20790 -0.93840 -2.55877 0.63784 -0.37649 2.82012 1.66803 -1.41855 1.61733 -1.51262 -2.63955 0.51368 -0.15001 3.00322 -3.13985 -0.02681 0.00643 3.11947 -3.13180 0.04580 0.00511 -3.10047 -3.09462 0.07071 -0.00901 -3.12687 3.09348 -0.05693 0.00365 3.13643 3.13491 -0.00724 -0.01778 3.12325 -3.13889 0.00981 0.01448 -3.12000 -0.01570 3.12600 -3.12808 0.01361 0.01000 -3.11833 3.12884 0.00051 -0.00746 -3.13714 3.09841 -0.03127 0.00080 3.13812 -3.13181 0.00550 0.01304 -3.13685 -3.12798 0.00531 -0.00667 -3.13985 3.12764 -0.00554 0.01332 -3.13627 -3.12838 0.00521 -0.00541 -3.13857 3.12282 -0.01034 -0.00172 -3.13532 3.12791 -0.00568 0.00004 3.13320 -3.13726 -0.00410 -0.00490 3.13209 -3.13819 -0.00120 0.00176 -3.13522 3.13493 -0.00206 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000095 0.000011 0.007646 0.000924 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.501129e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 1 1 2 2 3 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 25 3 4 5 7 6 27 34 7 8 9 10 26 11 13 12 14 15 16 17 28 18 29 19 30 20 31 21 32 22 33 23 35 24 36 23 37 24 38 25 39 25 40 41 42 43 1.8761 1.6208 1.645 2.2517 1.4641 1.0146 1.0014 1.5513 1.5525 1.5496 1.4687 1.0998 1.4145 1.4179 1.4163 1.4191 1.4274 1.4271 1.4124 1.0927 1.4136 1.0953 1.4113 1.096 1.409 1.0943 1.4056 1.0969 1.4062 1.0927 1.4142 1.0958 1.4108 1.0953 1.4142 1.0956 1.415 1.0957 1.4159 1.0949 1.4165 1.0952 1.0957 1.0956 1.0959 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 3 3 3 4 4 5 6 1 2 2 2 7 7 8 1 1 1 6 6 10 6 6 11 6 6 12 7 7 15 8 8 17 9 9 18 8 8 19 9 9 20 10 10 21 10 10 22 11 11 23 12 12 24 13 13 23 14 14 24 15 15 25 16 16 25 17 17 19 18 18 20 21 21 22 1 1 1 1 1 1 2 3 6 6 6 6 6 6 7 7 7 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 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 4 5 7 5 7 7 27 34 7 8 9 8 9 9 6 10 26 10 26 26 11 13 13 12 14 14 15 16 16 17 28 28 18 29 29 19 30 30 20 31 31 21 32 32 22 33 33 23 35 35 24 36 36 23 37 37 24 38 38 25 39 39 25 40 40 19 41 41 20 42 42 22 43 43 106.5788 106.7967 97.2677 116.7347 119.5964 107.3663 106.9444 105.6051 110.8666 107.4345 109.9625 105.007 113.7523 109.5211 101.1637 106.5063 93.6012 123.6911 113.2545 112.7723 120.2326 120.1682 119.5986 124.3819 116.8305 118.7147 117.613 123.4532 118.9306 119.9938 118.8641 121.1213 120.5307 121.85 117.606 120.2513 120.2649 119.452 120.7592 118.6685 120.5703 120.8006 119.4041 119.7953 120.0347 118.7741 121.1899 120.4287 119.592 119.9794 120.3882 119.4145 120.193 120.1444 119.7592 120.0928 120.2112 119.728 120.0604 119.739 120.113 120.1463 120.4777 119.7098 119.8108 119.5768 120.251 120.1706 119.3938 120.2612 120.3432 120.0103 119.9456 120.0436 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 4 5 7 3 3 3 4 4 4 5 5 5 27 27 27 2 2 2 8 8 8 9 9 9 2 2 7 7 9 9 2 2 7 7 8 8 1 1 6 6 26 26 6 6 13 13 6 6 11 11 6 6 14 14 6 6 12 12 7 7 16 16 7 7 15 15 8 8 28 28 9 9 29 29 8 8 30 30 9 9 31 31 10 10 32 32 10 10 33 33 11 11 35 35 12 12 36 36 13 13 37 37 14 14 38 38 15 15 39 39 16 16 40 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 3 3 3 7 7 7 7 7 7 7 7 7 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 34 34 34 6 10 26 6 10 26 6 10 26 7 8 9 1 10 26 1 10 26 1 10 26 11 13 11 13 11 13 12 14 12 14 12 14 15 16 15 16 15 16 17 28 17 28 19 30 19 30 18 29 18 29 20 31 20 31 21 32 21 32 22 33 22 33 23 35 23 35 24 36 24 36 23 37 23 37 24 38 24 38 25 39 25 39 25 40 25 40 19 41 19 41 20 42 20 42 17 41 17 41 18 42 18 42 22 43 22 43 21 43 21 -57.5597 67.9019 178.5606 -142.2327 -11.8269 103.2072 103.9861 -125.608 -10.574 -32.044 98.3618 -146.6041 -66.0619 179.7227 60.5987 64.893 -53.7684 163.7802 -179.3752 61.9634 -80.488 -59.6435 -178.3048 39.2437 7.1456 -173.1384 -110.9352 68.7807 126.5524 -53.7317 -146.6342 36.5186 -21.6132 161.5397 95.527 -81.3202 92.6835 -86.6531 -151.1959 29.4675 -8.5875 172.076 -179.9145 -1.5547 0.368 178.7277 -179.4257 2.6367 0.292 -177.6456 -177.3137 4.0432 -0.5218 -179.1649 177.2471 -3.2572 0.2139 179.7095 179.6099 -0.4204 -1.0226 178.9471 -179.841 0.5668 0.8307 -178.7615 -0.8999 179.1066 -179.2219 0.7845 0.5764 -178.6658 179.2757 0.0335 -0.4256 -179.7443 177.5288 -1.79 0.0438 179.801 -179.4422 0.315 0.7506 -179.7251 -179.219 0.3053 -0.3792 -179.8969 179.2029 -0.3148 0.7649 -179.6937 -179.2416 0.2998 -0.3103 -179.8266 178.926 -0.5903 -0.1014 -179.6432 179.215 -0.3268 0.0024 179.5183 -179.754 -0.2381 -0.2798 179.4568 -179.8039 -0.0672 0.0968 -179.6396 179.614 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.27659999999975 AuxInfo=1/0/N:25,23,24,21,22,17,19,18,20,15,16,11,13,12,14,10,8,9,7,6,2,3,4,5,1/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(17,18)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.1,24.1/rA:43SOOO1O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s2;s1s6;s6;s6;s7;s8;s9;s8;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s21s22;s7;s2;s11;s12;s13;s14;s15;s16;s3;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.046711 0.000000 1.678501 4.101388 0.000000 1.440723 4.237722 2.441132 0.000000 1.443961 2.580610 2.504002 2.507945 0.000000 2.742765 1.428765 4.005743 3.623622 2.912727 0.000000 1.759433 2.436261 2.720241 2.628504 2.641518 1.566261 0.000000 4.102479 2.358843 5.128135 4.927233 4.384376 1.525497 2.532967 0.000000 3.211000 2.408050 4.796723 3.603787 3.248184 1.528649 2.578401 2.502812 0.000000 2.687788 3.005077 2.751306 3.714354 3.490109 2.559565 1.506876 2.924375 3.914739 0.000000 4.993077 2.634672 5.792794 6.032956 5.045612 2.537329 3.520446 1.401002 3.633357 3.439185 0.000000 3.386875 3.671334 4.982717 3.191341 3.793898 2.578312 2.976697 3.434845 1.400178 4.434413 4.746238 0.000000 4.834828 3.675750 5.879379 5.337325 5.380867 2.535831 3.187855 1.402516 3.000098 3.634049 2.426478 3.443762 0.000000 4.274593 2.753014 5.859931 4.731219 3.875792 2.504972 3.829429 3.207253 1.404200 5.043936 3.982206 2.421255 3.803107 0.000000 3.659935 4.347966 3.412114 4.337261 4.719371 3.675669 2.509923 3.698816 4.902274 1.404503 4.229456 5.154482 3.964866 6.138704 0.000000 3.318859 2.870476 3.122460 4.612022 3.623996 3.088372 2.536262 3.392491 4.565135 1.403344 3.372463 5.376787 4.422558 5.426112 2.428069 0.000000 6.284687 4.028184 6.999255 7.255105 6.430215 3.822857 4.696935 2.423654 4.778949 4.438690 1.397880 5.768194 2.798281 5.057709 4.906774 4.385561 0.000000 4.521436 4.778997 6.144559 4.080936 4.748046 3.852090 4.357591 4.618760 2.425496 5.828894 5.871002 1.398607 4.495779 2.791747 6.528169 6.737686 6.814766 0.000000 6.158669 4.772161 7.069302 6.687907 6.694875 3.820891 4.452156 2.423453 4.317818 4.589132 2.797150 4.756518 1.397154 4.918364 4.679024 5.232836 2.420860 5.675909 0.000000 5.219659 4.116692 6.874568 5.371573 4.814486 3.803971 4.978910 4.452271 2.430041 6.304260 5.272700 2.797805 4.776493 1.396420 7.329028 6.776506 6.224805 2.419300 5.811869 0.000000 4.819910 5.283091 4.216671 5.581431 5.759086 4.836520 3.797901 4.664245 6.177054 2.426086 4.848587 6.527289 4.959359 7.335771 1.397499 2.797836 5.295706 7.907857 5.394919 8.585952 0.000000 4.566356 4.156543 3.986024 5.795915 4.904280 4.407473 3.814391 4.425400 5.913130 2.424540 4.124617 6.702719 5.330412 6.752069 2.797198 1.396620 4.818179 8.080186 5.879534 8.120272 2.419341 0.000000 6.783384 4.914840 7.563720 7.538315 7.144826 4.325565 5.078250 2.800070 5.058059 4.931801 2.423064 5.774965 2.423930 5.456578 5.106865 5.218967 1.397935 6.734385 1.399029 6.463128 5.552995 5.655523 0.000000 5.324095 4.960385 6.999208 5.098512 5.191896 4.333221 5.193783 5.037726 2.806325 6.636634 6.094979 2.425162 5.071470 2.420862 7.497855 7.344281 7.016256 1.397889 6.150502 1.398679 8.838817 8.708508 7.043311 0.000000 5.194920 5.209778 4.462989 6.210342 5.838867 5.137232 4.310241 4.974871 6.608478 2.803560 4.807862 7.199358 5.566290 7.604448 2.424336 2.424437 5.259217 8.597944 5.956991 8.938635 1.398132 1.398551 5.816604 9.380839 0.000000 2.377810 3.376001 3.313833 2.638125 3.498906 2.167047 1.129703 2.792536 2.743989 2.140098 4.002305 2.652266 2.915794 4.131699 2.544383 3.432915 4.988715 4.001939 4.168282 5.103602 3.938797 4.560548 5.057763 5.053662 4.764849 0.000000 2.734374 1.009725 3.859289 3.896289 1.848435 2.038036 2.754639 3.269950 2.568310 3.500218 3.640245 3.711403 4.498247 2.783005 4.881118 3.354446 5.030033 4.688401 5.679788 3.995333 5.855494 4.663757 5.901043 4.806640 5.770190 3.719278 0.000000 4.902686 2.229950 5.597243 6.108053 4.698429 2.731864 3.701112 2.160925 3.908015 3.527703 1.093383 5.164512 3.414893 4.098810 4.533574 3.058123 2.167788 6.286372 3.890514 5.445200 5.056432 3.794989 3.416634 6.407252 4.747338 4.437599 3.166701 0.000000 3.107213 4.069218 4.523425 2.676267 3.913544 2.826007 2.651516 3.620128 2.175500 4.036328 4.998183 1.090833 3.462885 3.420052 4.522049 5.176652 5.974255 2.146947 4.766843 3.888361 5.916862 6.428399 5.881261 3.403403 6.744238 1.991081 4.162077 5.481562 0.000000 4.632188 4.091517 5.776408 4.841861 5.336120 2.742626 3.139464 2.167690 2.803269 3.877294 3.415986 2.787580 1.088455 3.787577 4.103666 4.904339 3.886632 3.770442 2.154312 4.559620 5.258660 5.901844 3.407287 4.555089 6.057206 2.537704 4.749617 4.317058 2.653068 0.000000 4.655068 2.416129 6.102790 5.374154 4.042768 2.672227 4.145751 3.186296 2.162042 5.128123 3.571332 3.409783 4.048002 1.093365 6.318862 5.234448 4.644398 3.885079 5.019552 2.163919 7.386366 6.485686 5.273995 3.413441 7.462553 4.657208 2.534638 3.478845 4.323944 4.309981 0.000000 3.850607 4.883522 3.782525 4.172572 5.092878 3.937973 2.716806 3.955423 4.909998 2.170360 4.740417 4.874846 3.876339 6.241502 1.087802 3.418471 5.349722 6.177520 4.601226 7.303115 2.152153 3.884931 5.289055 7.278024 3.405526 2.276842 5.382408 5.215563 4.080462 3.754816 6.590820 0.000000 3.251043 2.185472 3.313126 4.665280 3.102628 2.889074 2.753000 3.417102 4.277524 2.168867 3.282156 5.273049 4.663256 4.910807 3.421236 1.094868 4.459202 6.553215 5.551380 6.265257 3.892581 2.163300 5.468977 6.978994 3.416029 3.820393 2.550248 2.677649 5.277952 5.179122 4.578656 4.326261 0.000000 2.272564 4.991845 0.973283 2.516487 3.081266 4.843925 3.523063 6.006280 5.468843 3.631864 6.738103 5.467466 6.666964 6.539594 4.087170 4.059696 7.936815 6.518825 7.875024 7.440402 4.834559 4.810772 8.444700 7.432368 5.157779 3.932776 4.657527 6.564006 4.930620 6.454955 6.864735 4.304621 4.264898 0.000000 7.070185 4.636915 7.669357 8.139443 7.098088 4.692617 5.560051 3.409027 5.695853 5.143458 2.156597 6.769410 3.886980 5.841502 5.617677 4.830100 1.088700 7.801673 3.408432 7.011646 5.798230 5.041637 2.159825 7.911463 5.531415 5.957253 5.611362 2.492869 7.009774 4.975323 5.272944 6.175840 4.835295 8.627002 0.000000 5.046307 5.744180 6.575976 4.311872 5.445489 4.731781 4.986862 5.465132 3.410000 6.441395 6.779153 2.156544 5.166348 3.881169 6.980414 7.470000 7.669469 1.089439 6.292627 3.407874 8.373413 8.783403 7.462031 2.160372 9.185679 4.450037 5.632962 7.252609 2.460782 4.289585 4.974503 6.483875 7.380518 6.821576 8.691524 0.000000 6.872069 5.758688 7.785289 7.225531 7.522583 4.690899 5.191305 3.409420 4.998463 5.375527 3.885593 5.185254 2.156372 5.625730 5.263188 6.152719 3.407309 5.963029 1.088445 6.349300 5.961386 6.756499 2.159479 6.504191 6.674934 4.705352 6.624510 4.978954 5.106232 2.477049 5.852571 4.991462 6.546545 8.528203 4.307807 6.429747 0.000000 6.132861 4.744334 7.759809 6.352782 5.552068 4.661610 5.933625 5.210866 3.415487 7.195012 5.835355 3.886930 5.593583 2.156821 8.275741 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5.040017 3.533378 4.359973 5.238610 4.137791 2.669184 4.435852 5.020060 2.185858 5.315634 4.897055 4.428066 6.398203 1.096876 3.451863 6.062915 6.187175 5.294443 7.429885 2.170539 3.918464 6.054109 7.345971 3.434595 2.293473 5.215046 5.713201 4.050215 4.193588 6.790241 0.000000 3.797903 2.243644 3.819621 5.384017 3.713989 2.877369 2.775648 3.283320 4.342468 2.175283 3.118735 5.365411 4.510605 5.005258 3.443699 1.092742 4.268415 6.681481 5.364758 6.393524 3.930458 2.182426 5.268814 7.127038 3.447466 3.838860 2.631250 2.581759 5.372023 5.068560 4.647976 4.347436 0.000000 2.352289 4.978184 1.001362 2.921871 3.022650 5.041052 4.016567 6.341680 5.577797 3.955937 7.057991 5.676877 7.098746 6.525139 4.233566 4.354541 8.335557 6.673880 8.365055 7.410654 4.856473 4.954548 8.922419 7.482256 5.184615 4.345230 4.313040 6.797915 5.276529 6.902592 6.775367 4.421727 4.616413 0.000000 7.479350 4.728465 8.109897 8.747221 7.421408 4.745794 5.539701 3.438402 5.746871 5.440103 2.173547 6.823986 3.916745 5.885081 6.309774 5.007486 1.095816 7.845974 3.438432 7.038639 6.727726 5.527096 2.179314 7.945574 6.375258 6.130644 5.732439 2.518377 7.096377 5.011963 5.332979 6.912827 4.658426 9.011807 0.000000 4.944602 5.839517 6.651892 4.190266 5.505845 4.792978 5.060717 5.510832 3.443894 6.483101 6.831554 2.172289 5.203424 3.911583 6.987974 7.576812 7.715539 1.095298 6.327161 3.435837 8.389998 8.883150 7.506065 2.178094 9.246865 4.455420 5.713858 7.295374 2.459132 4.316157 5.005691 6.434045 7.511019 7.023711 8.738576 0.000000 7.174989 5.868874 8.120452 7.745735 7.849521 4.748698 5.095073 3.443952 5.056892 5.534507 3.923222 5.221956 2.174214 5.705798 5.805632 6.195178 3.439013 5.997030 1.095627 6.416666 6.637252 6.979541 2.180404 6.553325 7.184356 4.829411 6.697726 5.015592 5.148075 2.494197 5.960249 5.679475 6.361728 9.058870 4.346686 6.455225 0.000000 6.056249 4.817346 7.865029 6.279235 5.419558 4.701321 5.997991 5.248184 3.447508 7.316203 5.863934 3.916050 5.654183 2.171806 8.462986 7.705792 6.745232 3.434690 6.574540 1.095686 9.742567 9.092340 7.075456 2.180843 10.025039 6.181534 4.804117 5.911743 5.010479 5.539453 2.508841 8.460678 7.055701 8.244377 7.410275 4.345229 7.130803 0.000000 5.689067 6.551800 4.672958 6.449245 6.889485 6.015685 4.649295 6.072010 7.199655 3.454937 6.487443 7.303079 6.198570 8.485657 2.172308 3.932774 6.993178 8.639022 6.715050 9.656508 1.094896 3.446004 7.096806 9.730827 2.181898 4.647737 6.780903 6.733828 6.524798 6.258911 8.664350 2.500012 5.025332 5.445554 7.575907 8.930289 7.113994 10.628950 0.000000 5.677940 4.753696 4.888562 7.184213 5.816887 5.235213 4.714254 5.295658 6.752495 3.445978 4.859279 7.633089 6.265522 7.500147 3.916840 2.168761 5.516300 9.008764 6.778430 8.893468 3.443953 1.095248 6.446896 9.576493 2.179085 5.578865 5.073496 4.405160 7.425083 6.883935 7.119263 5.013654 2.514964 5.600058 5.600046 9.743983 7.677861 9.558501 4.349214 0.000000 8.239869 6.087363 8.991989 9.191620 8.579186 5.484063 6.068487 3.931551 6.179631 6.140163 3.446003 6.836958 3.441977 6.528121 6.626435 6.235879 2.182136 7.724082 2.181303 7.445364 7.135349 6.775277 1.095706 8.003811 7.207658 6.231298 7.076656 4.357232 6.945167 4.341460 6.347488 6.895009 6.215531 9.957528 2.513751 8.407346 2.514237 7.940401 7.740607 7.148808 0.000000 6.174777 6.116350 8.042556 5.760819 6.065302 5.488511 6.342971 6.136529 3.942320 7.805468 7.166698 3.444061 6.092664 3.442025 8.647457 8.589125 8.021832 2.179043 7.089562 2.183771 10.036587 9.984764 7.997587 1.095563 10.642908 6.099718 5.989361 7.463750 4.323170 5.524853 4.351304 8.327130 8.209340 8.354953 8.893575 2.513712 7.349781 2.517328 10.746536 10.665885 8.855447 0.000000 6.418086 6.444481 5.244469 7.608943 7.116316 6.431155 5.401981 6.410857 7.878978 3.934813 6.309047 8.398443 6.951023 8.928326 3.433050 3.441120 6.767210 9.805360 7.357722 10.259684 2.180549 2.182105 7.273146 10.660264 1.095871 5.879002 6.726679 6.224751 7.873408 7.358764 8.797789 4.339242 4.352783 5.958741 7.016458 10.325056 8.003751 11.087698 2.512803 2.509604 7.860705 11.738404 0.000000 0.2540625 0.2077826 0.1377764 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= 283 283 283 283 284 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 18145 NPrTT= 92384 LenC2= 16040 LenP2D= 49990. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 7.56D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 281 283 283 284 284 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1469.45706084199 -1469.52274181735 -0.065680975353 -1469.99340022706 -0.470658409710 -1470.05384707093 -0.060446843874 -1470.15752076944 -0.103673698513 -1470.16382185513 -0.006301085687 -1470.16408555601 -0.000263700884 -1470.16431348181 -0.000227925799 -1470.16433015215 -0.000016670341 -1470.16449118267 -0.000161030513 -1470.16449792220 -0.000006739537 -1470.16449408580 0.000003836405 -1470.16449955433 -0.000005468536 -1470.16449968242 -0.000000128083 -1470.16449969109 -0.000000008670 -1470.16449969124 -0.000000000156 -1470.16449969138 -0.000000000133 -1470.16449969138 0.000000000001 -1470.16449969 18 1.466175955383e+03 -8.396058228923e+03 2.984770193639e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281472 IEndB= 281472 NGot= 939524096 MDV= 939345995 LenX= 939345995 LenY= 939259118 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -3.98156536e-01 -7.33883114e-01 -6.40855380e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 16 8 8 8 8 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 -0.081988612 -0.053417256 -0.024781236 0.002412733 0.002360847 0.033803078 -0.064261263 -0.005982412 0.016457443 0.092288753 0.089022012 -0.152153922 0.069049764 0.030323568 0.170593578 0.008177418 0.006240656 0.003475687 -0.014472947 -0.074726958 -0.027707910 -0.000695814 0.006291055 -0.003194442 -0.005027580 -0.000756134 -0.000862836 0.002678040 -0.003315353 -0.002342570 -0.003864823 0.003970307 0.010776077 -0.004294715 0.001479201 -0.007044038 0.000604235 0.003113878 -0.004183468 -0.000124030 -0.003940562 0.009572193 0.002213702 0.000575788 -0.001868712 0.002073608 0.003435457 0.011385996 -0.002519591 -0.003999226 0.006162469 0.003041074 0.003339875 -0.008706089 0.002104047 -0.003410531 -0.008872112 0.004567035 -0.002406558 0.007351982 -0.005270063 -0.002761817 -0.008928149 -0.002349749 -0.000559605 0.007833497 -0.001773360 -0.010574055 -0.001544846 0.010214401 0.002409181 -0.003666564 -0.009403336 -0.002484421 0.001229991 -0.005132961 0.013743362 0.014558778 -0.004759153 -0.007760827 -0.010037663 0.001073332 0.000355611 -0.001550673 -0.000438553 0.001411353 -0.002355927 0.003110023 0.002455036 -0.003542926 -0.000847296 -0.000204258 0.000221316 0.003322862 0.000945487 -0.005268193 -0.001530400 0.000384362 -0.002532167 0.004089509 0.015587108 -0.009783623 -0.001942006 -0.002547306 0.003478374 0.001142819 0.001631606 -0.003553910 0.001259177 -0.002213116 -0.004364238 0.003011789 -0.000986363 0.003080502 -0.002646876 -0.001210880 -0.003672066 -0.001707842 -0.000196721 0.003938541 -0.000750146 -0.005092821 -0.000823590 0.004416093 0.000948400 -0.000963860 -0.005049295 -0.001476972 0.000386226 0.170593578 0.027780387 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1470.26245132008 -1470.26247682582 -0.000025505736 -1470.26245776989 0.000019055930 -1470.26247707023 -0.000019300342 -1470.26247804278 -0.000000972551 -1470.26247811603 -0.000000073256 -1470.26247813540 -0.000000019370 -1470.26247813578 -0.000000000376 -1470.26247813583 -0.000000000048 -1470.26247813588 -0.000000000056 -1470.26247814 10 1.463830960188e+03 -8.208662671509e+03 2.893179354883e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281472 IEndB= 281472 NGot= 939524096 MDV= 939345995 LenX= 939345995 LenY= 939259118 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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0.51499 0.24995 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 S O O O O 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 0.970123 -0.482567 -0.565111 -0.515531 -0.552981 -0.018520 -0.532858 0.391692 0.419254 0.549685 -0.375537 -0.382170 -0.367949 -0.376630 -0.379423 -0.358245 -0.222799 -0.252941 -0.240201 -0.223811 -0.227879 -0.227450 -0.238814 -0.240353 -0.223112 0.280508 0.380923 0.282920 0.228341 0.244101 0.272591 0.229199 0.305001 0.372656 0.228654 0.230012 0.227981 0.226603 0.234392 0.234226 0.230480 0.230481 0.235062 0.00000 -1.08761118e+00 -1.54286525e+00 -6.12033816e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7644 -3.9216 -1.5556 5.0439 -132.5528 -158.8866 -144.9661 -3.3447 -1.7843 -0.4671 12.9157 -13.4181 0.5024 -3.3447 -1.7843 -0.4671 -30.4883 -127.4933 15.6468 -41.2567 -4.7209 7.9437 -9.6170 -45.2168 20.4451 4.0780 -4735.7680 -3826.9280 -1104.6545 79.8479 68.1067 -259.6564 213.2968 33.0342 133.1898 -1751.3348 -1008.7098 -929.7025 3.9675 -26.9959 -13.1239 0 -1470.2624781 7.143E-9 1.985E-5 9.6024866,-9.976045,0.3735584,-2.4866708,-1.3266033,-0.3472427 C01[X(C20H18O4S1)] -1.0876112 -1.5428652 -0.6120338 @ -0.000052749 0.000065265 -0.000132917 0.000003783 -0.000005235 0.000016561 0.000020973 0.000013800 0.000013175 -0.000011311 -0.000028116 0.000023971 0.000026515 -0.000007718 0.000095235 -0.000001202 0.000021454 -0.000041551 0.000060500 -0.000046252 0.000010240 -0.000004346 -0.000027139 0.000001903 0.000006268 -0.000008076 -0.000018879 -0.000024645 0.000005104 0.000008628 0.000006907 0.000013198 -0.000003872 -0.000019029 -0.000007314 0.000011790 -0.000001498 -0.000006202 -0.000009726 0.000008344 -0.000003362 0.000006118 0.000002278 0.000003277 0.000005492 -0.000002155 0.000006711 0.000006055 -0.000002153 -0.000006270 -0.000006159 0.000018310 -0.000004706 0.000005788 -0.000003302 0.000007888 -0.000005653 -0.000009100 -0.000012215 0.000008254 0.000001985 0.000006214 0.000000067 -0.000004042 0.000002766 -0.000002919 -0.000005830 0.000001408 0.000005977 -0.000002741 0.000001052 -0.000016492 0.000000964 0.000004140 0.000007756 -0.000007610 -0.000004509 -0.000009126 0.000008283 0.000008639 0.000017850 -0.000003845 0.000001514 0.000001754 0.000002026 0.000000951 0.000000299 -0.000002579 -0.000001120 0.000000242 -0.000000468 -0.000003128 -0.000000543 -0.000001115 0.000001468 0.000000220 -0.000000385 0.000000300 -0.000002132 0.000004649 0.000004660 0.000005468 -0.000003298 0.000000277 -0.000001120 -0.000002227 -0.000003567 -0.000002750 -0.000006071 -0.000000806 -0.000001223 0.000002725 -0.000005012 -0.000004448 -0.000000778 0.000005700 0.000003787 0.000001589 0.000003417 0.000003087 -0.000004940 0.000000560 -0.000002116 0.000001169 -0.000006272 -0.000001680 0.000000150 0.000007257 0.000003589 336.27659999999975 AuxInfo=1/0/N:25,23,24,21,22,17,19,18,20,15,16,11,13,12,14,7,10,8,9,6,2;3,4,5,1/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(18,19);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3;2.1,3.1,4.3/rA:43S3OOO1O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s2;s6;s6;s6;s7;s8;s9;s8;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s21s22;s7;s2;s11;s12;s13;s14;s15;s16;s3;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000242044 EM64L-G09RevD.01 18-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C20H18O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 336.27659999999975 0 1 AuxInfo=1/0/N:25,23,24,21,22,17,19,18,20,15,16,11,13,12,14,7,10,8,9,6,2;3,4,5,1/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(18,19);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3;2.1,3.1,4.3/rA:43S3OOO1O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s2;s6;s6;s6;s7;s8;s9;s8;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s21s22;s7;s2;s11;s12;s13;s14;s15;s16;s3;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8025.inp" -scrdir="/scratch/" chk=000242044-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 000242044 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 32 16 16 16 16 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 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 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 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 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| 0.000264 0.000056 0.197645 0.026276 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.420694e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2381.3898861395 294 684 294 93 93 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 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.27659999999975 AuxInfo=1/0/N:25,23,24,21,22,17,19,18,20,15,16,11,13,12,14,7,10,8,9,6,2;3,4,5,1/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(18,19);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3;2.1,3.1,4.3/rA:43S3OOO1O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s2;s6;s6;s6;s7;s8;s9;s8;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s21s22;s7;s2;s11;s12;s13;s14;s15;s16;s3;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.237459 0.000000 1.876110 4.298860 0.000000 1.620788 4.614534 2.807494 0.000000 1.645026 2.730836 2.830125 2.780635 0.000000 2.971450 1.464090 4.247220 4.071743 3.160817 0.000000 2.251708 2.483602 3.107862 3.361855 3.160300 1.551344 0.000000 4.411657 2.432278 5.454433 5.451449 4.679238 1.552527 2.462583 0.000000 3.247232 2.468571 4.947462 3.811303 3.342700 1.549574 2.596993 2.533634 0.000000 3.017709 3.118770 2.960261 4.279898 3.882873 2.663009 1.468718 3.111528 3.988893 0.000000 5.355322 2.713961 6.174506 6.593769 5.349911 2.573488 3.486795 1.414549 3.673620 3.693233 0.000000 3.374286 3.750327 5.112285 3.322270 3.919508 2.624102 3.023662 3.473235 1.416332 4.483582 4.795676 0.000000 5.119460 3.763534 6.189725 5.849272 5.685048 2.575522 3.087085 1.417905 3.043344 3.780511 2.448002 3.478437 0.000000 4.263969 2.816420 5.994870 4.819865 3.839969 2.529876 3.867198 3.244024 1.419147 5.153185 4.020186 2.439541 3.862772 0.000000 3.766910 4.527809 3.278559 4.680869 4.960559 3.882310 2.477494 4.144428 5.036861 1.427394 4.785141 5.214676 4.422426 6.324123 0.000000 3.763018 3.004375 3.460974 5.255137 4.116460 3.180688 2.550381 3.490174 4.673507 1.427061 3.528000 5.475067 4.473439 5.574800 2.458604 0.000000 6.673584 4.122909 7.414583 7.848421 6.756225 3.873089 4.655024 2.448138 4.829244 4.710914 1.412405 5.819255 2.820980 5.107473 5.568019 4.531948 0.000000 4.441240 4.872772 6.244794 4.022309 4.794314 3.909744 4.428583 4.661870 2.457335 5.891097 5.919711 1.413617 4.535179 2.816427 6.586157 6.859541 6.859322 0.000000 6.483906 4.878760 7.421901 7.233528 7.024000 3.876009 4.360922 2.453273 4.374786 4.772968 2.827619 4.798104 1.411313 4.992728 5.251026 5.293942 2.444210 5.715676 0.000000 5.151414 4.195155 6.986593 5.329614 4.732293 3.844878 5.040551 4.489155 2.458528 6.413046 5.305937 2.820383 4.831094 1.408955 7.492741 6.936818 6.260841 2.439685 5.873944 0.000000 4.918305 5.511149 3.999329 5.881492 5.988684 5.080113 3.780358 5.183258 6.352734 2.463343 5.541344 6.610683 5.491677 7.581715 1.405644 2.837886 6.154026 7.988670 6.098831 8.806232 0.000000 4.909321 4.345402 4.141792 6.342100 5.306479 4.563576 3.822806 4.675138 6.066317 2.454116 4.500838 6.814705 5.531041 6.967929 2.821630 1.406187 5.236412 8.212737 6.135040 8.337421 2.453020 0.000000 7.161352 5.027239 7.968406 8.130697 7.488987 4.388357 5.014001 2.835847 5.121460 5.174587 2.453158 5.828478 2.448750 5.529288 5.773868 5.322547 1.414174 6.781306 1.414206 6.519524 6.409875 6.007080 0.000000 5.232002 5.059050 7.101447 4.991819 5.156035 4.393197 5.273954 5.083312 2.846777 6.730881 6.139789 2.450744 5.121830 2.448238 7.611637 7.498732 7.056305 1.410750 6.200991 1.415025 8.991362 8.894235 7.092924 0.000000 5.399403 5.437916 4.380033 6.615800 6.135282 5.357802 4.306228 5.406774 6.790451 2.838946 5.422473 7.305770 5.976392 7.861482 2.440313 2.450349 6.008506 8.713160 6.501888 9.181079 1.415899 1.416458 6.518923 9.565462 0.000000 2.567249 3.439834 3.485048 3.145164 3.801760 2.227860 1.099768 2.910211 2.761036 2.148732 4.143941 2.656366 3.029423 4.167169 2.573863 3.467823 5.151033 4.016403 4.303579 5.140339 3.976620 4.600097 5.220417 5.086373 4.806950 0.000000 2.646236 1.014610 3.784090 4.018781 1.778825 2.009692 2.692334 3.310823 2.629463 3.395027 3.725433 3.755449 4.542370 2.947142 4.755160 3.346031 5.135897 4.788645 5.756293 4.185319 5.760712 4.663383 6.006071 4.972183 5.723439 3.604491 0.000000 5.259581 2.282708 5.981953 6.644331 4.973702 2.750899 3.705152 2.164972 3.927976 3.794683 1.092661 5.202991 3.431707 4.104980 5.041462 3.279454 2.187255 6.322391 3.920054 5.450343 5.708974 4.235215 3.449228 6.432727 5.371994 4.566859 3.256222 0.000000 3.145783 4.159564 4.669730 2.920746 4.129999 2.891463 2.712248 3.681744 2.200631 4.072193 5.075496 1.095262 3.510182 3.448466 4.537495 5.262336 6.053015 2.152400 4.820125 3.914817 5.941444 6.507532 5.954697 3.424487 6.799071 1.997901 4.162521 5.553864 0.000000 4.855586 4.172484 6.040308 5.295988 5.618381 2.779276 3.045585 2.185869 2.836367 3.973626 3.443650 2.809669 1.095972 3.837552 4.445915 4.938866 3.916345 3.799365 2.171181 4.607344 5.649711 6.042632 3.437450 4.597356 6.351572 2.625372 4.771286 4.338372 2.683426 0.000000 4.662699 2.449966 6.233495 5.489345 3.964144 2.677885 4.163103 3.226869 2.168261 5.248178 3.615595 3.426128 4.121644 1.094253 6.543105 5.386749 4.712406 3.910610 5.118510 2.179633 7.689110 6.732394 5.372768 3.443274 7.772491 4.694206 2.711222 3.478701 4.352243 4.370400 0.000000 3.816795 5.040016 3.533377 4.359972 5.238610 4.137790 2.669183 4.435851 5.020059 2.185858 5.315633 4.897055 4.428065 6.398202 1.096876 3.451863 6.062915 6.187175 5.294443 7.429884 2.170538 3.918464 6.054109 7.345971 3.434595 2.293473 5.215046 5.713202 4.050214 4.193587 6.790240 0.000000 3.797903 2.243644 3.819621 5.384017 3.713989 2.877369 2.775648 3.283320 4.342468 2.175283 3.118735 5.365411 4.510605 5.005258 3.443698 1.092742 4.268415 6.681481 5.364759 6.393524 3.930458 2.182427 5.268814 7.127039 3.447466 3.838861 2.631251 2.581760 5.372023 5.068560 4.647976 4.347435 0.000000 2.352288 4.978184 1.001363 2.921871 3.022650 5.041052 4.016567 6.341681 5.577798 3.955937 7.057992 5.676878 7.098746 6.525139 4.233566 4.354541 8.335557 6.673880 8.365055 7.410654 4.856473 4.954548 8.922420 7.482256 5.184615 4.345230 4.313041 6.797915 5.276529 6.902592 6.775367 4.421726 4.616413 0.000000 7.479350 4.728465 8.109897 8.747221 7.421407 4.745794 5.539701 3.438401 5.746870 5.440103 2.173546 6.823985 3.916745 5.885081 6.309773 5.007486 1.095815 7.845973 3.438432 7.038638 6.727726 5.527096 2.179314 7.945573 6.375258 6.130644 5.732438 2.518377 7.096377 5.011963 5.332978 6.912826 4.658426 9.011807 0.000000 4.944602 5.839516 6.651891 4.190265 5.505845 4.792978 5.060716 5.510831 3.443894 6.483101 6.831553 2.172288 5.203423 3.911583 6.987973 7.576812 7.715538 1.095298 6.327160 3.435836 8.389997 8.883150 7.506064 2.178093 9.246864 4.455419 5.713857 7.295374 2.459132 4.316157 5.005690 6.434044 7.511018 7.023711 8.738575 0.000000 7.174989 5.868873 8.120452 7.745734 7.849521 4.748697 5.095073 3.443952 5.056892 5.534507 3.923221 5.221956 2.174214 5.705798 5.805631 6.195178 3.439014 5.997030 1.095626 6.416665 6.637252 6.979541 2.180404 6.553324 7.184356 4.829410 6.697727 5.015592 5.148075 2.494197 5.960249 5.679475 6.361728 9.058870 4.346686 6.455224 0.000000 6.056250 4.817346 7.865029 6.279234 5.419558 4.701321 5.997990 5.248184 3.447508 7.316203 5.863934 3.916050 5.654182 2.171807 8.462986 7.705793 6.745232 3.434690 6.574540 1.095687 9.742567 9.092341 7.075456 2.180843 10.025039 6.181534 4.804117 5.911743 5.010479 5.539453 2.508842 8.460678 7.055701 8.244377 7.410274 4.345228 7.130803 0.000000 5.689067 6.551800 4.672958 6.449245 6.889485 6.015685 4.649295 6.072010 7.199655 3.454937 6.487443 7.303079 6.198570 8.485657 2.172308 3.932774 6.993178 8.639022 6.715050 9.656508 1.094896 3.446004 7.096806 9.730827 2.181898 4.647737 6.780904 6.733828 6.524797 6.258910 8.664350 2.500012 5.025332 5.445554 7.575906 8.930288 7.113993 10.628950 0.000000 5.677940 4.753696 4.888562 7.184213 5.816887 5.235213 4.714255 5.295659 6.752496 3.445978 4.859280 7.633090 6.265523 7.500147 3.916841 2.168761 5.516300 9.008765 6.778430 8.893468 3.443954 1.095248 6.446896 9.576493 2.179085 5.578866 5.073496 4.405160 7.425083 6.883936 7.119263 5.013654 2.514965 5.600059 5.600046 9.743983 7.677861 9.558501 4.349215 0.000000 8.239869 6.087363 8.991988 9.191619 8.579185 5.484063 6.068487 3.931550 6.179630 6.140163 3.446002 6.836958 3.441977 6.528120 6.626435 6.235879 2.182137 7.724082 2.181303 7.445363 7.135348 6.775277 1.095706 8.003811 7.207658 6.231297 7.076656 4.357232 6.945166 4.341460 6.347488 6.895009 6.215531 9.957528 2.513751 8.407345 2.514236 7.940401 7.740607 7.148808 0.000000 6.174777 6.116350 8.042556 5.760818 6.065301 5.488511 6.342971 6.136529 3.942321 7.805468 7.166698 3.444060 6.092664 3.442026 8.647457 8.589125 8.021832 2.179043 7.089561 2.183772 10.036587 9.984764 7.997587 1.095563 10.642908 6.099718 5.989361 7.463750 4.323170 5.524853 4.351304 8.327130 8.209340 8.354953 8.893575 2.513712 7.349781 2.517328 10.746535 10.665885 8.855447 0.000000 6.418087 6.444481 5.244469 7.608943 7.116317 6.431155 5.401982 6.410857 7.878978 3.934813 6.309048 8.398444 6.951024 8.928326 3.433051 3.441120 6.767211 9.805360 7.357722 10.259684 2.180549 2.182106 7.273147 10.660265 1.095871 5.879003 6.726680 6.224751 7.873408 7.358764 8.797789 4.339242 4.352783 5.958742 7.016458 10.325056 8.003751 11.087699 2.512803 2.509605 7.860705 11.738404 0.000000 C20H18O4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.27659999999975 AuxInfo=1/0/N:25,23,24,21,22,17,19,18,20,15,16,11,13,12,14,7,10,8,9,6,2;3,4,5,1/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(18,19);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3;2.1,3.1,4.3/rA:43S3OOO1O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s2;s6;s6;s6;s7;s8;s9;s8;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s21s22;s7;s2;s11;s12;s13;s14;s15;s16;s3;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2540625 0.2077826 0.1377764 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= 18145 NPrTT= 92384 LenC2= 16040 LenP2D= 49990. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 7.56D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 283 284 285 286 286 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1469.51222379724 -1469.72162983305 -0.209406035808 -1469.61748602231 0.104143810740 -1467.58560774860 2.031878273707 -1467.58569182477 -0.000084076169 -1467.92108543789 -0.335393613119 -1460.24155262799 7.679532809901 -1467.58219802288 -7.340645394889 -1469.99264194304 -2.410443920166 -1466.12493616614 3.867705776902 -1469.52128831443 -3.396352148287 -1470.03236270085 -0.511074386419 -1470.18868056782 -0.156317866974 -1470.25642494588 -0.067744378061 -1470.25976029478 -0.003335348895 -1470.26230247423 -0.002542179448 -1470.26245435405 -0.000151879825 -1470.26247618986 -0.000021835814 -1470.26248381736 -0.000007627493 -1470.26248886290 -0.000005045544 -1470.26248993930 -0.000001076395 -1470.26249004423 -0.000000104932 -1470.26249005641 -0.000000012179 -1470.26249005922 -0.000000002813 -1470.26249005995 -0.000000000726 -1470.26249006013 -0.000000000180 -1470.26249006021 -0.000000000079 -1470.26249006 27 1.463830765587e+03 -8.208662103779e+03 2.893178961993e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 281956 IEndB= 281956 NGot= 939524096 MDV= 939345511 LenX= 939345511 LenY= 939258634 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523368 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 132 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.87D-14 1.00D-09 XBig12= 9.41D+02 1.72D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.87D-14 1.00D-09 XBig12= 5.05D+02 6.06D+00. 129 vectors produced by pass 2 Test12= 1.87D-14 1.00D-09 XBig12= 2.91D+00 2.55D-01. 129 vectors produced by pass 3 Test12= 1.87D-14 1.00D-09 XBig12= 3.68D-03 5.23D-03. 105 vectors produced by pass 4 Test12= 1.87D-14 1.00D-09 XBig12= 5.75D-07 4.75D-05. 16 vectors produced by pass 5 Test12= 1.87D-14 1.00D-09 XBig12= 6.13D-11 1.12D-06. 3 vectors produced by pass 6 Test12= 1.87D-14 1.00D-09 XBig12= 1.35D-14 1.97D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 640 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 269.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 320.931 32.071 271.613 4.944 12.610 214.779 653.150 133.211 547.092 22.279 61.865 563.159 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9173.600S 2018-01-18T19:18:31.000+01:00 -88.28275 -18.78944 -18.77528 -18.77241 -18.76166 -9.99952 -9.98602 -9.94352 -9.93157 -9.93121 -9.93034 -9.92593 -9.92380 -9.92378 -9.92249 -9.91615 -9.91505 -9.91462 -9.91368 -9.91248 -9.90950 -9.90886 -9.90833 -9.90759 -9.90457 -7.87371 -5.89382 -5.89313 -5.88912 -0.98051 -0.94118 -0.90312 -0.88175 -0.80567 -0.79077 -0.77929 -0.74979 -0.71126 -0.69554 -0.68367 -0.68025 -0.67751 -0.66000 -0.61770 -0.59849 -0.56855 -0.56216 -0.55269 -0.54669 -0.53888 -0.51871 -0.49141 -0.47444 -0.47116 -0.45883 -0.45296 -0.43862 -0.43447 -0.42776 -0.41334 -0.40587 -0.40405 -0.40194 -0.39541 -0.39478 -0.39239 -0.38401 -0.38070 -0.37795 -0.37368 -0.35540 -0.34714 -0.33400 -0.33024 -0.32561 -0.32090 -0.31984 -0.31694 -0.31022 -0.30440 -0.29015 -0.27504 -0.27132 -0.26394 -0.24903 -0.24552 -0.24471 -0.23615 -0.23263 -0.23043 -0.22744 -0.22499 -0.21772 -0.14199 -0.08994 -0.05825 -0.05187 -0.04553 -0.04023 -0.03786 -0.03498 -0.01864 0.01398 0.05019 0.05920 0.07232 0.08169 0.08451 0.09245 0.09282 0.10239 0.10816 0.11614 0.12086 0.12500 0.13161 0.13384 0.13545 0.13965 0.14842 0.15518 0.16217 0.16711 0.17048 0.18168 0.18585 0.18996 0.19386 0.20300 0.20837 0.21471 0.22146 0.22672 0.24250 0.24535 0.25089 0.25733 0.26008 0.26735 0.27531 0.27682 0.27861 0.28743 0.29228 0.29924 0.30955 0.31284 0.31728 0.32488 0.33095 0.33956 0.34293 0.34325 0.34623 0.35076 0.35543 0.35630 0.36010 0.36708 0.37212 0.37516 0.38035 0.38518 0.38940 0.39140 0.39442 0.40154 0.40364 0.40522 0.41052 0.41506 0.41758 0.42420 0.43250 0.44031 0.44562 0.46006 0.46584 0.47079 0.47203 0.47727 0.48614 0.49607 0.50692 0.51864 0.52139 0.54335 0.55947 0.56657 0.57565 0.58480 0.59021 0.59981 0.60632 0.61301 0.61657 0.61930 0.62848 0.63268 0.63645 0.64233 0.64814 0.65263 0.65928 0.65984 0.67780 0.68591 0.69497 0.70787 0.71944 0.73059 0.75438 0.76024 0.77729 0.78988 0.80323 0.82604 0.83184 0.85768 0.86615 0.88337 0.88901 0.89721 0.90117 0.91176 0.91552 0.92126 0.93065 0.94156 0.95016 0.95901 0.97232 0.97915 1.00672 1.01037 1.02734 1.03731 1.04076 1.06840 1.07938 1.08638 1.09029 1.11812 1.13179 1.13633 1.16103 1.17843 1.19016 1.20856 1.25221 1.25945 1.28865 1.31777 1.32824 1.33923 1.34727 1.38316 1.41504 1.43396 1.46435 1.49936 1.53047 1.56290 1.63412 1.81997 5.09969 5.10830 5.12528 7.25505 22.27395 22.35617 22.38962 22.50957 22.53498 22.54582 22.55334 22.55913 22.58273 22.59673 22.64103 22.66561 22.67678 22.68093 22.69035 22.70264 22.71725 22.75752 22.77350 22.79079 41.37122 41.41907 41.46213 41.59343 191.46543 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 S O O O O 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 0.970307 -0.482471 -0.565186 -0.515558 -0.553005 -0.018651 -0.533078 0.391397 0.419328 0.549705 -0.375747 -0.382179 -0.367749 -0.376659 -0.379579 -0.358102 -0.222741 -0.252884 -0.240175 -0.223785 -0.227822 -0.227382 -0.238834 -0.240392 -0.223141 0.280492 0.380931 0.283115 0.228345 0.244114 0.272679 0.229251 0.304972 0.372659 0.228636 0.229975 0.227961 0.226601 0.234380 0.234210 0.230492 0.230495 0.235076 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 S O O O O C C C C C C C C C C C C C C C C C C C C 0.970307 -0.101540 -0.192527 -0.515558 -0.553005 -0.018651 -0.252586 0.391397 0.419328 0.549705 -0.092632 -0.153834 -0.123635 -0.103981 -0.150328 -0.053130 0.005895 -0.022909 -0.012213 0.002816 0.006557 0.006828 -0.008341 -0.009898 0.011935 0.00000 1.18681921e+00 1.39011293e+00 -7.72674527e-01 3.20930512e+02 3.20712377e+01 2.71612961e+02 4.94448496e+00 1.26103416e+01 2.14779470e+02 -7.1895 -0.0015 -0.0012 0.0006 3.1129 5.8309 31.7316 34.5638 41.7758 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.5328 34.5096 41.7174 45.6470 51.3231 59.4712 64.1447 71.6609 75.2714 94.3650 128.4878 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