Gaussian 09 GINC-KIMIK2028 CBGUSER 000190097 EM64L-G09RevD.01 23-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 354.2719999999997 0 1 AuxInfo=1/0/N:13,26,24,19,20,15,16,21,22,17,18,9,10,11,12,23,8,14,25,7,6,3,4,5,2,1/E:(4,5)(6,7)(8,9)(10,11)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,18.3,19.3,21.1,22.1,23.1/rA:47SOO1O1OO1NCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;s1;s2;s7s8;s2s8;s7;s11;s11;s1;s12;s12;s14;s14;s15;s16;s17;s18;s21s22;s19s20;s5s6s23;s5;s8;s9;s9;s10;s10;s11;s13;s13;s13;s15;s16;s17;s18;s19;s20;s21;s22;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24811.inp" -scrdir="/scratch/" chk=000190097.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 000190097 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 32 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 1 1 2 2 5 5 6 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 26 26 26 3 4 7 14 8 10 25 26 25 9 11 9 10 27 28 29 30 31 12 13 32 15 16 33 34 35 17 18 19 36 20 37 21 38 22 39 24 40 24 41 23 42 23 43 25 44 45 46 47 1.448 1.4544 1.7207 1.7392 1.4678 1.4638 1.3788 1.4539 1.2089 1.4833 1.4942 1.5206 1.5022 1.0981 1.1259 1.1174 1.0891 1.0874 1.5246 1.5294 1.1301 1.4036 1.4004 1.0979 1.095 1.104 1.3952 1.399 1.3974 1.0882 1.3978 1.0985 1.4001 1.1039 1.3965 1.0973 1.3986 1.0883 1.3981 1.0893 1.4008 1.0946 1.4026 1.0933 1.4906 1.0882 1.0948 1.0946 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 3 3 3 4 4 7 25 1 1 9 2 2 9 9 10 7 7 7 8 8 28 2 2 8 8 30 7 7 7 12 12 13 11 11 15 11 11 11 33 33 34 1 1 17 12 12 19 12 12 20 14 14 21 14 14 22 15 15 24 16 16 24 17 17 23 18 18 23 21 21 22 19 19 20 5 5 6 5 5 5 45 45 46 1 1 1 1 1 1 5 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 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 26 26 26 26 26 26 4 7 14 7 14 14 26 9 11 11 9 27 10 27 27 8 28 29 28 29 29 30 31 30 31 31 12 13 32 13 32 32 15 16 16 33 34 35 34 35 35 17 18 18 19 36 36 20 37 37 21 38 38 22 39 39 24 40 40 24 41 41 23 42 42 23 43 43 22 25 25 20 44 44 6 23 23 45 46 47 46 47 47 118.9371 106.5188 109.7734 109.5757 107.9358 102.9358 116.3032 116.747 122.8766 114.3844 116.5657 112.0918 124.1862 113.4871 118.7546 112.8622 110.4582 111.0183 107.8251 108.9529 105.404 114.112 114.19 120.8337 120.5816 114.7609 112.5763 111.2557 105.3403 111.3717 108.4032 107.5456 118.717 121.8241 119.4585 110.1926 112.1781 112.6308 107.5491 106.0429 107.9352 120.2914 119.0796 120.6177 120.2684 120.2738 119.4568 120.1708 120.1524 119.6766 119.7696 120.9398 119.2869 119.9565 120.177 119.866 120.085 119.9309 119.984 120.2529 119.6686 120.0785 119.577 120.4025 120.0205 119.4302 120.7056 119.8635 120.6487 118.0089 121.3422 119.7642 120.1069 120.1289 121.558 110.2411 128.2008 109.5063 109.6632 102.4412 110.7112 112.0463 112.1437 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 14 14 3 3 4 4 7 7 26 26 25 25 25 1 1 1 11 11 11 1 1 1 9 9 9 2 2 2 10 10 10 27 27 27 9 9 27 27 7 7 13 13 32 32 7 7 7 12 12 12 32 32 32 11 11 16 16 11 11 15 15 1 1 18 18 1 1 17 17 12 12 36 36 12 12 37 37 14 14 38 38 14 14 39 39 15 15 40 40 16 16 41 41 17 17 42 42 18 18 43 43 21 21 22 22 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 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 7 7 7 7 7 7 14 14 14 14 14 14 25 25 26 26 26 9 9 9 9 9 9 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 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 24 24 24 24 24 24 24 24 23 23 23 23 23 23 23 23 25 25 25 25 9 11 9 11 9 11 17 18 17 18 17 18 6 23 45 46 47 8 28 29 8 28 29 12 13 32 12 13 32 7 28 29 7 28 29 7 28 29 30 31 30 31 15 16 15 16 15 16 33 34 35 33 34 35 33 34 35 19 36 19 36 20 37 20 37 21 38 21 38 22 39 22 39 24 40 24 40 24 41 24 41 23 42 23 42 23 43 23 43 20 44 20 44 19 44 19 44 22 25 22 25 21 25 21 25 5 6 5 6 -5.3134 145.8779 -135.1875 16.0038 110.1651 -98.6435 51.6505 -127.1358 -177.2938 3.9198 -61.465 119.7486 -0.4737 179.6226 -61.6511 60.0176 179.2748 -120.042 0.7464 117.301 86.3395 -152.8721 -36.3175 -85.7734 40.0437 156.2836 66.0317 -168.1511 -51.9113 70.5105 -51.7675 -165.6857 1.339 -120.939 125.1427 -156.9772 80.7448 -33.1735 1.4115 -155.4184 158.6723 1.8424 -110.6682 69.58 123.5774 -56.1744 5.4539 -174.298 173.1958 53.4032 -68.6177 -60.3217 179.8858 57.8648 58.3169 -61.4757 176.5034 -179.8112 -0.1634 -0.0534 179.5945 179.894 -0.2578 0.144 179.9922 -178.9853 1.7264 -0.2178 -179.5061 178.9164 -0.8246 0.1341 -179.6069 -0.0757 179.8903 -179.7264 0.2396 -0.1061 179.8269 -179.955 -0.022 0.148 -179.8824 179.4482 -0.5822 0.0186 -179.6814 179.7604 0.0605 0.1142 -179.9054 -179.8517 0.1287 -0.0236 179.996 -179.9564 0.0633 0.0036 -179.8636 -179.9661 0.1667 -0.0869 179.7758 179.6156 -0.5218 -173.7805 6.324 6.3533 -173.5422 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 251 282 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20503 NPrTT= 103893 LenC2= 16986 LenP2D= 52010. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 5.83D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00291 0.00346 0.00396 0.00741 0.00802 0.00907 0.00982 0.01305 0.01429 0.01455 0.01709 0.01808 0.01970 0.02046 0.02063 0.02076 0.02081 0.02090 0.02094 0.02095 0.02109 0.02110 0.02112 0.02113 0.02116 0.02118 0.02127 0.02240 0.02366 0.02921 0.03124 0.04602 0.04739 0.05009 0.05489 0.05582 0.05789 0.05827 0.05933 0.06780 0.09382 0.09438 0.10157 0.10386 0.10641 0.12132 0.12818 0.13169 0.13255 0.15591 0.15804 0.15828 0.15940 0.15998 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16004 0.16015 0.16022 0.16026 0.16062 0.16099 0.16489 0.18349 0.18921 0.19792 0.21188 0.21492 0.21911 0.21996 0.22012 0.22284 0.23362 0.23591 0.23681 0.24802 0.24897 0.25002 0.25135 0.25519 0.26306 0.27583 0.28959 0.29570 0.29867 0.30671 0.30926 0.31307 0.31818 0.32404 0.32628 0.32997 0.33290 0.33407 0.33846 0.33892 0.33980 0.34023 0.34055 0.34233 0.34256 0.34275 0.34289 0.34315 0.34456 0.34895 0.34915 0.35015 0.35017 0.35050 0.35112 0.35682 0.37930 0.40318 0.41474 0.41606 0.41818 0.42862 0.44549 0.45211 0.45413 0.45692 0.45832 0.45968 0.46068 0.46764 0.48588 0.49918 0.54474 0.93512 0.98136 RFO step: Lambda=-1.81873353D-07. 1 2 3 0.00210108 0.00000189 0.00000000 0.00000113 0.00000064 0.00000064 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 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 3.08404 3.09771 3.67295 3.57002 2.85716 2.86154 2.63961 2.80089 2.37161 2.79563 2.85186 2.88377 2.82855 2.07866 2.09898 2.09537 2.07211 2.07210 2.90392 2.91787 2.10321 2.68094 2.68326 2.08539 2.08796 2.08257 2.65639 2.65294 2.67212 2.07572 2.66873 2.07242 2.66577 2.07388 2.66635 2.06816 2.67008 2.07089 2.67440 2.07087 2.68378 2.06834 2.68104 2.06507 2.82489 2.07081 2.08398 2.08416 2.07627 2.07403 1.83400 1.89660 2.02124 1.85670 1.75210 2.01469 1.91961 2.04853 2.02446 2.04627 1.96300 2.15725 1.98142 2.06176 1.95034 1.90308 1.94192 1.88625 1.90715 1.87264 1.98012 2.00299 2.06549 2.09286 2.03983 2.03133 1.94929 1.76373 1.97484 1.85900 1.86211 2.07724 2.13183 2.07405 1.90404 1.92868 1.95115 1.89312 1.88326 1.90219 2.06618 2.04322 2.17258 2.11132 2.08603 2.08581 2.09787 2.09048 2.09482 2.04213 2.11581 2.12503 2.05295 2.09782 2.13240 2.09145 2.09401 2.09772 2.10491 2.08544 2.09284 2.10304 2.10642 2.07373 2.09316 2.10555 2.08447 2.10250 2.05533 2.12535 2.08675 2.09798 2.09845 2.14429 1.95438 2.18452 1.92280 1.92349 1.82898 1.90482 1.94142 1.94154 0.20208 2.56726 -2.12347 0.24171 2.16960 -1.74840 0.93784 -2.15338 -3.09315 0.09882 -0.98107 2.21089 -0.00623 3.13475 -1.04326 1.05967 -3.13314 -2.11721 -0.03319 2.02888 1.78906 -2.41011 -0.34804 -1.46016 0.84428 2.81856 0.85925 -3.11949 -1.14522 1.00492 -1.08901 -3.12141 -0.23566 -2.32959 1.92120 -2.94176 1.24750 -0.78489 0.04339 -2.65379 2.73095 0.03376 -1.97091 1.18317 2.01966 -1.10944 -0.02076 3.13332 2.91432 0.83448 -1.28743 -1.03631 -3.11615 1.04513 1.00229 -1.07755 3.08372 -3.12360 0.00960 0.00592 3.13912 3.12722 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0.00016 0.00006 0.00011 0.00006 -0.00015 -0.00013 -0.00007 0.00020 0.00018 -0.00004 0.00011 -0.00010 -0.00011 0.00013 0.00007 0.00019 -0.00037 -0.00006 0.00011 -0.00003 0.00001 0.00002 -0.00002 0.00007 -0.00016 0.00002 0.00002 0.00008 -0.00025 0.00018 0.00006 -0.00001 -0.00001 0.00002 -0.00001 0.00013 -0.00012 -0.00008 -0.00001 0.00008 0.00001 0.00005 -0.00005 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00003 -0.00002 0.00000 -0.00004 0.00004 0.00000 0.00003 -0.00003 0.00000 -0.00001 -0.00001 0.00002 0.00009 -0.00007 -0.00002 0.00001 0.00003 0.00003 0.00000 -0.00003 -0.00004 0.00041 0.00167 0.00039 0.00164 0.00014 0.00140 -0.00204 -0.00185 -0.00206 -0.00187 -0.00186 -0.00167 -0.00010 -0.00016 0.00000 0.00002 0.00001 0.00067 0.00061 0.00079 -0.00074 -0.00080 -0.00062 -0.00087 -0.00122 -0.00097 0.00077 0.00042 0.00067 0.00063 0.00059 0.00046 0.00098 0.00093 0.00081 0.00056 0.00052 0.00039 -0.00052 -0.00023 -0.00006 0.00023 -0.00127 -0.00107 -0.00113 -0.00092 -0.00102 -0.00082 0.00049 0.00044 0.00040 0.00039 0.00034 0.00030 0.00018 0.00013 0.00009 0.00023 0.00041 0.00003 0.00021 -0.00013 0.00018 0.00007 0.00039 0.00021 0.00048 0.00000 0.00027 -0.00007 0.00006 0.00014 0.00027 -0.00011 -0.00014 -0.00028 -0.00031 -0.00011 -0.00014 -0.00043 -0.00046 -0.00006 -0.00013 -0.00033 -0.00041 -0.00023 -0.00017 -0.00037 -0.00030 0.00007 0.00006 0.00010 0.00009 0.00003 0.00004 0.00007 0.00008 -0.00004 -0.00017 0.00004 -0.00009 0.00019 0.00032 0.00013 0.00026 -0.00052 -0.00059 -0.00065 -0.00072 3.08415 3.09753 3.67249 3.57005 2.85733 2.86119 2.63960 2.80085 2.37154 2.79580 2.85166 2.88380 2.82863 2.07862 2.09894 2.09535 2.07212 2.07214 2.90402 2.91790 2.10322 2.68088 2.68326 2.08538 2.08797 2.08260 2.65643 2.65287 2.67211 2.07573 2.66876 2.07242 2.66577 2.07386 2.66635 2.06818 2.67008 2.07090 2.67440 2.07087 2.68379 2.06834 2.68102 2.06508 2.82501 2.07081 2.08401 2.08418 2.07628 2.07404 1.83390 1.89638 2.02135 1.85686 1.75210 2.01463 1.92032 2.04893 2.02449 2.04610 1.96295 2.15719 1.98158 2.06182 1.95045 1.90313 1.94177 1.88611 1.90707 1.87284 1.98030 2.00295 2.06560 2.09276 2.03972 2.03146 1.94936 1.76392 1.97447 1.85894 1.86222 2.07720 2.13184 2.07407 1.90403 1.92875 1.95098 1.89313 1.88327 1.90228 2.06593 2.04340 2.17264 2.11131 2.08602 2.08582 2.09787 2.09060 2.09470 2.04205 2.11580 2.12511 2.05296 2.09787 2.13234 2.09146 2.09401 2.09771 2.10490 2.08543 2.09285 2.10306 2.10639 2.07373 2.09312 2.10558 2.08447 2.10253 2.05531 2.12535 2.08675 2.09797 2.09847 2.14438 1.95431 2.18450 1.92281 1.92352 1.82902 1.90482 1.94139 1.94151 0.20249 2.56893 -2.12308 0.24336 2.16974 -1.74701 0.93580 -2.15523 -3.09520 0.09695 -0.98294 2.20922 -0.00633 3.13459 -1.04326 1.05969 -3.13313 -2.11654 -0.03258 2.02967 1.78831 -2.41091 -0.34866 -1.46103 0.84306 2.81758 0.86002 -3.11908 -1.14456 1.00555 -1.08843 -3.12094 -0.23468 -2.32865 1.92202 -2.94119 1.24802 -0.78450 0.04287 -2.65402 2.73088 0.03399 -1.97219 1.18210 2.01854 -1.11036 -0.02178 3.13251 2.91481 0.83492 -1.28703 -1.03591 -3.11581 1.04543 1.00247 -1.07742 3.08381 -3.12336 0.01001 0.00596 3.13933 3.12709 -0.02091 -0.00183 3.13335 -3.09356 0.07010 -0.00659 -3.12611 3.09153 -0.04465 0.00392 -3.13226 -0.00595 3.13886 -3.13932 0.00548 -0.00230 3.13866 -3.13746 0.00350 0.00579 -3.13751 3.12518 -0.01812 -0.00041 -3.13805 3.13566 -0.00198 0.00174 -3.13803 3.14011 0.00034 0.00235 -3.14107 -3.13860 0.00116 -0.00271 3.13821 3.14056 -0.00170 -0.00009 -3.14100 3.13760 -0.00331 -3.12415 0.01675 0.01677 -3.12551 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000114 0.000020 0.009595 0.002101 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.114153e-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 R45 R46 R47 R48 R49 1 1 1 1 2 2 5 5 6 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 26 26 26 3 4 7 14 8 10 25 26 25 9 11 9 10 27 28 29 30 31 12 13 32 15 16 33 34 35 17 18 19 36 20 37 21 38 22 39 24 40 24 41 23 42 23 43 25 44 45 46 47 1.632 1.6392 1.9436 1.8892 1.5119 1.5143 1.3968 1.4822 1.255 1.4794 1.5091 1.526 1.4968 1.1 1.1107 1.1088 1.0965 1.0965 1.5367 1.5441 1.113 1.4187 1.4199 1.1035 1.1049 1.102 1.4057 1.4039 1.414 1.0984 1.4122 1.0967 1.4107 1.0974 1.411 1.0944 1.4129 1.0959 1.4152 1.0959 1.4202 1.0945 1.4187 1.0928 1.4949 1.0958 1.1028 1.1029 1.0987 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 3 3 3 4 4 7 25 1 1 9 2 2 9 9 10 7 7 7 8 8 28 2 2 8 8 30 7 7 7 12 12 13 11 11 15 11 11 11 33 33 34 1 1 17 12 12 19 12 12 20 14 14 21 14 14 22 15 15 24 16 16 24 17 17 23 18 18 23 21 21 22 19 19 20 5 5 6 5 5 5 45 45 46 1 1 1 1 1 1 5 7 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119.9108 120.4951 120.6889 118.816 119.9291 120.6391 119.4315 120.4644 117.7619 121.7737 119.5623 120.2053 120.2323 122.8588 111.9777 125.1635 110.1683 110.2079 104.7931 109.1381 111.2354 111.2423 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 4 14 14 3 3 4 4 7 7 26 26 25 25 25 1 1 1 11 11 11 1 1 1 9 9 9 2 2 2 10 10 10 27 27 27 9 9 27 27 7 7 13 13 32 32 7 7 7 12 12 12 32 32 32 11 11 16 16 11 11 15 15 1 1 18 18 1 1 17 17 12 12 36 36 12 12 37 37 14 14 38 38 14 14 39 39 15 15 40 40 16 16 41 41 17 17 42 42 18 18 43 43 21 21 22 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 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 7 7 7 7 7 7 14 14 14 14 14 14 25 25 26 26 26 9 9 9 9 9 9 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 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 24 24 24 24 24 24 24 24 23 23 23 23 23 23 23 23 25 25 25 9 11 9 11 9 11 17 18 17 18 17 18 6 23 45 46 47 8 28 29 8 28 29 12 13 32 12 13 32 7 28 29 7 28 29 7 28 29 30 31 30 31 15 16 15 16 15 16 33 34 35 33 34 35 33 34 35 19 36 19 36 20 37 20 37 21 38 21 38 22 39 22 39 24 40 24 40 24 41 24 41 23 42 23 42 23 43 23 43 20 44 20 44 19 44 19 44 22 25 22 25 21 25 21 25 5 6 5 11.5782 147.0931 -121.6658 13.8491 124.3089 -100.1762 53.7342 -123.3797 -177.2242 5.662 -56.2114 126.6747 -0.3572 179.6077 -59.7741 60.7146 -179.5155 -121.307 -1.9014 116.2463 102.5053 -138.0891 -19.9413 -83.6609 48.3739 161.4913 49.2313 -178.7338 -65.6164 57.5774 -62.3958 -178.8435 -13.5022 -133.4755 110.0768 -168.5502 71.4765 -44.9711 2.4862 -152.0512 156.4717 1.9343 -112.925 67.7907 115.7183 -63.5661 -1.1894 179.5263 166.9785 47.8124 -73.7641 -59.376 -178.542 59.8814 57.4269 -61.7392 176.6843 -178.9688 0.5503 0.3395 179.8586 179.1768 -1.2089 -0.1088 179.5055 -177.2599 3.9892 -0.3778 -179.1287 177.136 -2.5614 0.2165 -179.4809 -0.3347 179.8511 -179.8539 0.3319 -0.1254 179.8401 -179.7388 0.2267 0.3349 -179.7585 179.0787 -1.0147 -0.0099 -179.7871 179.681 -0.0962 0.0954 -179.7994 179.9092 0.0144 0.1328 -179.9725 -179.8326 0.0621 -0.1532 179.816 179.9384 -0.0923 -0.0163 -179.9842 179.7637 -0.2043 -178.9705 0.9935 0.9983 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 354.2719999999997 AuxInfo=1/0/N:13,26,24,19,20,15,16,21,22,17,18,9,10,11,12,23,8,14,25,7,6,3,4,5,2,1/E:(4,5)(6,7)(8,9)(10,11)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,18.3,19.3,21.1,22.1,23.1/rA:47SOO1O1OO1NCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;s1;s2;s7s8;s2s8;s7;s11;s11;s1;s12;s12;s14;s14;s15;s16;s17;s18;s21s22;s19s20;s5s6s23;s5;s8;s9;s9;s10;s10;s11;s13;s13;s13;s15;s16;s17;s18;s19;s20;s21;s22;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.996678 0.000000 1.447976 4.015773 0.000000 1.454356 5.365481 2.499927 0.000000 6.640188 7.422558 7.365134 6.966396 0.000000 6.811801 6.339401 7.320253 7.561861 2.259981 0.000000 1.720657 3.158297 2.544424 2.598598 7.402220 7.273923 0.000000 3.820152 1.467753 3.931371 5.023524 8.349537 7.522309 2.502995 0.000000 2.730964 2.542195 2.803469 3.804749 8.393392 7.928393 1.483308 1.520588 0.000000 4.194134 1.463767 4.652961 5.346900 7.436496 6.508650 2.943691 1.502152 2.671238 0.000000 2.825725 4.191280 3.879487 3.043244 7.954272 8.009506 1.494238 3.288354 2.502613 3.473577 0.000000 3.584971 5.295494 4.379530 3.442261 9.307607 9.470458 2.511273 4.145918 3.083581 4.696685 1.524634 0.000000 3.140523 5.085727 4.503537 2.906100 7.124431 7.529848 2.495778 4.497083 3.835053 4.277471 1.529428 2.522531 0.000000 1.739242 3.880591 2.612574 2.588054 4.946370 5.095441 2.706563 4.255438 3.727046 4.068357 3.690603 4.863358 3.533388 0.000000 4.827742 5.740860 5.453821 4.826224 10.471894 10.470397 3.507971 4.393191 3.601693 5.032183 2.520151 1.403627 3.616752 6.074385 0.000000 3.631349 6.233794 4.330352 3.023286 9.573718 9.984936 3.197007 5.193583 3.889773 5.832600 2.556798 1.400368 3.084199 5.098562 2.421679 0.000000 2.723849 3.042791 3.142038 3.879801 4.772943 4.309606 3.214323 3.863523 3.804057 3.487133 4.348110 5.643358 4.422037 1.395172 6.680384 6.107514 0.000000 2.710606 5.161468 3.718286 2.872960 4.097808 4.841637 3.769151 5.533292 4.988539 5.164551 4.390037 5.522173 3.731006 1.399006 6.818991 5.589858 2.427326 0.000000 5.831139 6.968170 6.307793 5.652690 11.722567 11.801166 4.705853 5.577429 4.689886 6.357994 3.813212 2.429026 4.783052 7.234484 1.397388 2.796702 7.917382 7.942889 0.000000 4.886634 7.378012 5.365514 4.219636 10.928504 11.372878 4.477749 6.225480 4.912669 7.007102 3.836531 2.425354 4.394331 6.437064 2.793195 1.397784 7.440044 6.917137 2.419187 0.000000 4.023569 3.874008 4.470913 5.004438 3.643789 2.912691 4.501530 4.925508 5.108487 4.225048 5.467747 6.854834 5.300488 2.417992 7.878606 7.348397 1.400135 2.802908 9.162166 8.710326 0.000000 4.013125 5.696597 4.892533 4.267002 2.702445 3.661613 4.913472 6.324497 6.044237 5.693823 5.500545 6.753695 4.737191 2.420445 7.995541 6.920776 2.806923 1.396495 9.182602 8.264442 2.435716 0.000000 4.523311 5.152527 5.190810 5.152039 2.354835 2.431541 5.205070 6.060131 6.086471 5.284386 5.957327 7.332896 5.428318 2.784287 8.462481 7.693458 2.420486 2.417113 9.728136 9.067466 1.400791 1.402615 0.000000 5.857780 7.702639 6.271432 5.406629 11.931857 12.214402 5.103292 6.392635 5.253469 7.235448 4.330243 2.805994 5.101382 7.392070 2.422447 2.424427 8.251615 7.987707 1.398617 1.398148 9.533805 9.303486 9.999628 0.000000 6.013563 6.223732 6.634735 6.607489 1.378822 1.208949 6.629976 7.262957 7.456713 6.331557 7.316478 8.732620 6.708243 4.274466 9.823056 9.133280 3.770199 3.794779 11.117557 10.513508 2.478970 2.522755 1.490620 11.431677 0.000000 8.087092 8.610680 8.779849 8.414108 1.453865 2.669806 8.806381 9.613788 9.760014 8.614979 9.328429 10.705169 8.467792 6.382752 11.840801 10.999138 6.108781 5.548733 13.109080 12.355007 4.873889 4.153271 3.707500 13.347001 2.406544 0.000000 4.782144 2.138335 4.717932 5.952139 9.374659 8.419387 3.440926 1.098110 2.202041 2.247075 4.071169 4.670649 5.394618 5.327470 4.614480 5.754618 4.884387 6.623354 5.656878 6.617511 5.902017 7.409796 7.090811 6.578482 8.244933 10.606892 0.000000 2.694674 2.736685 2.178386 3.887608 8.488095 7.987925 2.152983 2.151283 1.125910 3.376784 3.426251 3.869322 4.638137 3.756015 4.460979 4.378990 3.762734 5.090685 5.381830 5.312231 5.106631 6.152730 6.151681 5.757060 7.529776 9.857687 2.668192 0.000000 3.462154 3.461217 3.500802 4.252476 9.416268 9.012822 2.153525 2.159728 1.117383 3.407662 2.628204 2.654571 4.127316 4.691331 2.831832 3.499051 4.897875 5.872064 3.763162 4.285318 6.206691 7.002184 7.137825 4.398988 8.520379 10.793859 2.395230 1.784535 0.000000 3.736483 2.152011 4.492201 4.751046 6.598989 5.904667 2.627677 2.262635 2.932678 1.089064 3.015919 4.435612 3.475756 3.381406 4.990923 5.500546 2.975365 4.304236 6.371290 6.776857 3.649864 4.799780 4.512485 7.151453 5.595245 7.808726 3.190509 3.687328 3.739552 0.000000 5.274445 2.151591 5.725082 6.393343 7.933438 6.814857 3.974681 2.258496 3.614791 1.087355 4.298569 5.466312 5.045578 5.053526 5.600184 6.696883 4.363633 6.069616 6.905073 7.819278 4.876753 6.454020 5.919277 7.912835 6.791987 9.003308 2.583932 4.327441 4.193075 1.833130 0.000000 3.687527 3.898573 4.637037 4.116553 8.243272 8.067856 2.098445 2.908376 2.642607 2.879599 1.130143 2.165566 2.158360 4.288979 2.563093 3.459560 4.650595 5.049948 3.959048 4.589202 5.656660 5.990145 6.248716 4.790590 7.507532 9.552902 3.571039 3.732615 2.715033 2.550080 3.501992 0.000000 4.218067 5.896658 5.557081 3.848013 7.780673 8.251185 3.442946 5.201148 4.642645 4.904729 2.168825 2.774919 1.097917 4.593667 3.586182 3.377517 5.435991 4.662659 4.655584 4.497079 6.218915 5.553334 6.264572 5.038708 7.445182 9.057207 5.997402 5.540129 4.759707 4.129399 5.516768 2.472859 0.000000 3.239496 4.750611 4.633837 3.267260 6.166392 6.516787 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AuxInfo=1/0/N:13,26,24,19,20,15,16,21,22,17,18,9,10,11,12,23,8,14,25,7,6,3,4,5,2,1/E:(4,5)(6,7)(8,9)(10,11)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,18.3,19.3,21.1,22.1,23.1/rA:47SOO1O1OO1NCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;s1;s2;s7s8;s2s8;s7;s11;s11;s1;s12;s12;s14;s14;s15;s16;s17;s18;s21s22;s19s20;s5s6s23;s5;s8;s9;s9;s10;s10;s11;s13;s13;s13;s15;s16;s17;s18;s19;s20;s21;s22;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.023479 0.000000 1.632002 3.880098 0.000000 1.639236 5.611831 2.816177 0.000000 6.826600 7.900724 7.611050 7.176390 0.000000 6.929052 6.754760 7.448852 7.767286 2.329893 0.000000 1.943639 3.060474 2.844596 3.039577 7.659499 7.411616 0.000000 3.921128 1.511943 3.866357 5.334002 8.899621 7.999965 2.488007 0.000000 2.816345 2.593662 2.895287 4.033474 8.782813 8.268600 1.479382 1.526027 0.000000 4.455761 1.514259 4.757903 5.855696 8.254136 7.201329 2.921523 1.496803 2.664082 0.000000 2.958454 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1.403875 7.074391 5.783142 2.486207 0.000000 6.046123 7.084626 6.704928 5.931009 11.985976 12.028829 4.844079 5.702511 4.762697 6.335675 3.859520 2.465100 4.819650 7.510246 1.414024 2.831307 8.137517 8.202107 0.000000 4.987688 7.342397 5.631886 4.353232 11.170811 11.553793 4.599805 6.174879 4.798973 6.995005 3.879265 2.455179 4.519447 6.642708 2.814582 1.412232 7.592568 7.113687 2.443855 0.000000 4.145391 4.235925 4.651900 5.227698 3.700020 2.888457 4.623196 5.341297 5.436064 4.813655 5.578800 6.994540 5.293082 2.401421 8.070768 7.475132 1.410667 2.842760 9.380636 8.868421 0.000000 4.136063 6.073902 5.086658 4.415434 2.766205 3.710978 5.169526 6.788870 6.362652 6.440965 5.742063 6.980706 4.923380 2.408045 8.249267 7.122664 2.855376 1.410971 9.439963 8.469104 2.464327 0.000000 4.657762 5.564691 5.383164 5.347088 2.397629 2.443467 5.404525 6.540735 6.433359 6.011829 6.146417 7.525805 5.520760 2.769820 8.692821 7.868343 2.457695 2.449733 9.971931 9.257754 1.420195 1.418746 0.000000 6.029912 7.744427 6.621180 5.612189 12.189951 12.429023 5.248934 6.418252 5.234756 7.206947 4.383074 2.846945 5.189375 7.647474 2.446143 2.456056 8.456274 8.221463 1.412947 1.415233 9.737492 9.539503 10.226199 0.000000 6.151876 6.676949 6.816053 6.800460 1.396822 1.255000 6.821920 7.778609 7.820683 7.094809 7.509820 8.928025 6.803960 4.264008 10.051407 9.315294 3.803336 3.832175 11.357850 10.708117 2.495867 2.545776 1.494865 11.657444 0.000000 8.294435 9.100018 9.031606 8.654985 1.482168 2.729133 9.069834 10.179891 10.166127 9.439410 9.591983 10.967472 8.655574 6.439255 12.112019 11.268060 6.191463 5.658880 13.389873 12.628686 4.926440 4.247994 3.761224 13.629694 2.434369 0.000000 4.823178 2.183411 4.518254 6.198775 9.919767 8.911034 3.455159 1.099979 2.208813 2.236717 4.321690 4.819052 5.682012 5.608851 4.924444 5.718950 5.167204 6.971540 5.888880 6.560282 6.304190 7.842270 7.554106 6.642265 8.761027 11.177109 0.000000 2.623980 2.859048 2.103126 3.893882 8.842822 8.352031 2.119982 2.148076 1.110734 3.430046 3.365695 3.740260 4.579067 3.975595 4.498431 4.080519 4.092498 5.246069 5.398017 5.046108 5.478964 6.382501 6.478187 5.637094 7.887175 10.239054 2.605821 0.000000 3.543268 3.520436 3.659059 4.440312 9.746477 9.311230 2.146591 2.162214 1.108821 3.308462 2.595941 2.560207 4.109169 4.939682 2.894388 3.292793 5.147801 6.098019 3.808352 4.109793 6.491735 7.265390 7.432638 4.334344 8.832469 11.143368 2.460288 1.787592 0.000000 4.096229 2.194759 4.760929 5.356343 7.531117 6.671982 2.559013 2.236336 2.878620 1.096515 3.039833 4.357813 3.692657 4.006882 4.802401 5.500815 3.501914 5.116880 6.179688 6.731022 4.324091 5.705384 5.366254 7.026864 6.459807 8.734160 3.165485 3.733714 3.540547 0.000000 5.551986 2.210490 5.793513 6.942929 8.912130 7.664401 3.980090 2.253806 3.604778 1.096508 4.530767 5.553176 5.443531 5.584438 5.639382 6.758264 4.820718 6.803544 6.882442 7.819789 5.534413 7.316702 6.760296 7.881434 7.706229 10.003516 2.562494 4.361434 4.085813 1.868594 0.000000 3.819998 4.032802 4.872488 4.441075 8.531349 8.277442 2.039686 3.177798 2.717211 3.050798 1.112973 2.138307 2.147089 4.480513 2.547224 3.457471 4.746125 5.321246 3.960698 4.592861 5.794480 6.275263 6.479620 4.799648 7.748941 9.857111 3.972892 3.750511 2.719005 2.451353 3.773145 0.000000 4.335542 6.002824 5.844794 4.147454 7.936064 8.312943 3.459556 5.436619 4.684632 5.180087 2.171800 2.806917 1.103542 4.680554 3.531270 3.527623 5.404324 4.865475 4.639278 4.632463 6.196804 5.743093 6.349178 5.104873 7.532336 9.238188 6.333974 5.478610 4.726427 4.279265 5.925977 2.444642 0.000000 3.339659 4.824439 4.863198 3.610950 6.364029 6.575201 2.698565 4.674449 4.113937 4.244202 2.190931 3.523984 1.104902 3.122279 4.507251 4.234668 3.703526 3.405146 5.792816 5.578736 4.410460 4.172381 4.616091 6.245843 5.827819 7.695752 5.719384 4.797579 4.573848 3.245707 5.090890 2.495733 1.791950 0.000000 2.977564 5.757424 4.564494 2.443907 7.148771 7.736142 2.918154 5.341227 4.291477 5.377819 2.205018 2.851751 1.102049 3.470812 4.098405 2.978787 4.536977 3.520557 5.112578 4.262549 5.439797 4.639973 5.485521 5.182046 6.810279 8.555799 6.303007 4.766905 4.526817 4.560823 6.332244 3.086695 1.783258 1.796576 0.000000 5.462208 5.588250 6.263249 5.792457 10.755089 10.532001 3.772657 4.299685 3.786526 4.544102 2.733029 2.180577 3.816456 6.543350 1.098424 3.439950 6.889049 7.361299 2.176243 3.912996 8.015059 8.425214 8.716910 3.438627 10.004842 12.087489 4.611137 4.747920 3.063245 4.327038 4.969328 2.259763 3.642845 4.519522 4.536847 0.000000 3.030445 6.164066 3.974082 2.190448 9.072801 9.551377 3.202363 5.347831 3.882019 6.036386 2.804079 2.183001 3.116380 4.596347 3.439826 1.096676 5.690135 4.969172 3.927962 2.178758 6.913936 6.343065 7.193750 3.448002 8.649404 10.541470 6.021204 4.014135 3.705487 5.616464 7.026442 3.854258 3.645727 4.030723 2.555946 4.349160 0.000000 2.963714 2.223535 3.116371 4.491102 5.844496 4.982050 3.019638 3.265228 3.426703 3.104782 4.312155 5.599504 4.640539 2.186306 6.564001 6.166083 1.097450 3.472940 7.827753 7.491005 2.196343 3.952498 3.462707 8.236711 4.691204 7.117999 4.186530 3.421703 4.526061 2.947185 3.980825 4.485670 5.636881 4.053166 4.927802 6.509165 5.775375 0.000000 2.909286 6.188300 4.117343 2.477061 4.849245 5.868890 4.292552 6.444667 5.556452 6.474028 4.663062 5.554667 3.845268 2.171216 6.934085 5.359635 3.463050 1.094424 7.940884 6.606176 3.936551 2.198479 3.456393 7.801664 4.739384 6.303931 7.469536 5.515295 6.252256 5.753648 7.500199 5.503480 4.707000 3.573947 3.152349 7.359803 4.446702 4.354483 0.000000 7.047628 7.683324 7.652808 7.010397 12.892583 12.846310 5.711457 6.250030 5.502190 6.827496 4.726174 3.454727 5.699255 8.468129 2.179210 3.927161 9.006045 9.199117 1.095870 3.439812 10.229779 10.402343 10.871435 2.180518 12.229131 14.273605 6.299816 6.183940 4.493707 6.744428 7.227797 4.624902 5.413373 6.622461 6.090814 2.502633 5.023821 8.631744 8.978575 0.000000 5.379194 8.105652 5.920576 4.507359 11.521986 12.050703 5.343668 7.005743 5.560568 7.893078 4.758300 3.444438 5.247604 7.066158 3.910427 2.172288 8.119812 7.418833 3.437550 1.095857 9.386567 8.795701 9.687739 2.179563 11.142671 12.986090 7.388252 5.632924 4.945387 7.629217 8.764087 5.571717 5.406768 6.291400 4.791948 5.008845 2.500381 8.086786 6.792492 4.347074 0.000000 5.022444 4.237401 5.347242 6.230619 4.039825 2.547838 5.277111 5.534091 5.906725 4.861708 6.275758 7.722955 6.106818 3.407580 8.695834 8.313942 2.182659 3.936942 10.035306 9.701348 1.094520 3.445830 2.171035 10.489711 2.668969 5.027821 6.405719 5.968105 6.980759 4.509350 5.403331 6.336874 6.965289 5.184449 6.374958 8.531240 7.826801 2.546931 5.030929 10.823103 10.271756 0.000000 5.000553 7.158672 5.994760 4.994265 2.401047 4.014919 6.097991 7.838709 7.350372 7.471351 6.524039 7.693892 5.531455 3.410053 8.979269 7.741920 3.947987 2.180965 10.125491 9.042845 3.448793 1.092787 2.175015 10.156238 2.761367 3.798720 8.900878 7.373161 8.206225 6.684496 8.334691 7.092598 6.240047 4.822528 5.137414 9.195025 6.915006 5.045205 2.550753 11.101886 9.296588 4.337058 0.000000 7.022675 8.743455 7.521656 6.526265 13.228525 13.507329 6.316088 7.382681 6.218776 8.222975 5.478865 3.942764 6.250478 8.683848 3.441125 3.448160 9.514286 9.229678 2.180639 2.182988 10.806943 10.562621 11.283940 1.095823 12.720961 14.671998 7.516070 6.552467 5.274092 8.087184 8.859725 5.871313 6.113991 7.318796 6.194371 4.345260 4.351493 9.284334 8.758472 2.515342 2.513441 11.564554 11.151645 0.000000 8.658262 9.270468 9.213459 9.124126 2.130747 2.707448 9.505403 10.447703 10.496842 9.755915 10.169193 11.552500 9.348463 6.804206 12.711211 11.838937 6.430286 6.136142 13.995065 13.204683 5.120336 4.751710 4.104032 14.224838 2.722288 1.102796 11.397347 10.482464 11.519141 9.149200 10.298626 10.437749 10.007849 8.390675 9.246903 12.688211 11.090474 7.290936 6.839748 14.886656 13.546507 5.080107 4.416873 15.269290 0.000000 8.686899 9.142049 9.492974 9.125449 2.131314 2.716264 9.241809 10.232369 10.336324 9.350324 9.688470 11.114492 8.744020 6.814997 12.175373 11.538745 6.449519 6.138402 13.490573 12.916179 5.139462 4.750762 4.113088 13.834378 2.729761 1.102889 11.221456 10.511315 11.298547 8.623167 9.816635 9.836223 9.245601 7.727046 8.768673 12.057243 10.892779 7.310640 6.838630 14.320959 13.350901 5.105125 4.406869 14.893299 1.797225 0.000000 8.764738 9.938338 9.572587 8.933116 2.058055 3.794970 9.640547 10.941220 10.810271 10.245149 10.071705 11.383593 9.024181 6.970162 12.562543 11.591550 6.912377 6.012945 13.795712 12.915212 5.741368 4.633697 4.455081 13.960600 3.313831 1.098715 11.965427 10.875487 11.751285 9.487044 10.857324 10.405318 9.555215 8.121608 8.825514 12.597774 10.821838 7.900006 6.494811 14.703167 13.209132 5.973259 3.945343 14.977549 1.816882 1.817034 0.000000 0.3777553 0.0914917 0.0838602 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= 286 286 286 286 288 MxSgAt= 47 MxSgA2= 47. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F 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= 20503 NPrTT= 103893 LenC2= 16732 LenP2D= 50768. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 7.00D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 285 285 286 286 287 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1562.99955438596 -1562.90195513108 0.097599254876 -1563.43558882713 -0.533633696051 -1563.51266929344 -0.077080466306 -1563.67398108625 -0.161311792805 -1563.68742171176 -0.013440625510 -1563.69166828718 -0.004246575426 -1563.69232793102 -0.000659643837 -1563.69235521012 -0.000027279106 -1563.69235928601 -0.000004075883 -1563.69216510321 0.000194182796 -1563.69217136353 -0.000006260323 -1563.69216783111 0.000003532425 -1563.69217212788 -0.000004296771 -1563.69217224850 -0.000000120617 -1563.69217225163 -0.000000003132 -1563.69217225172 -0.000000000090 -1563.69217225174 -0.000000000016 -1563.69217225181 -0.000000000070 -1563.69217225 19 1.559325894845e+03 -8.828817226344e+03 3.124493067765e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310664 IEndB= 310664 NGot= 939524096 MDV= 939326483 LenX= 939326483 LenY= 939229942 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. 1.06696778e-01 1.45837715e+00 -1.05152130e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 16 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.032557883 0.109668254 -0.008332489 -0.025855760 -0.014723281 0.020694549 0.004577687 -0.093087903 0.158925339 0.058265566 -0.078722942 -0.143318837 0.010509036 -0.010679702 -0.011791844 -0.034150149 0.039371627 0.046797884 0.026889329 0.040117501 0.021824834 0.016429841 0.002036568 -0.002139314 0.000594041 -0.007622453 0.005652700 0.004386102 0.010995736 -0.008516503 -0.004793631 0.004971191 -0.002590819 -0.007711279 0.010950034 0.003192751 -0.000100809 -0.001151366 -0.013603202 -0.051069932 0.013121029 -0.014769798 -0.000411867 0.003462104 0.001690234 -0.007857508 -0.012663810 -0.006839725 0.002280271 0.004121463 0.021153143 0.007634056 -0.008219962 -0.013579374 0.009051022 0.005800775 0.002714139 0.000490529 -0.008244043 -0.003200959 0.002203602 0.003109031 0.008268403 -0.001256846 -0.003442109 -0.007893859 -0.012636289 0.004769353 -0.000234598 0.010563534 -0.002019108 0.000236755 0.034042225 -0.031519477 -0.033112440 -0.000723051 -0.003021954 -0.005834138 0.001597046 0.002998467 -0.000451823 0.001753122 0.007272143 -0.009401947 -0.005059044 -0.000067508 -0.003631414 0.002608272 -0.003480573 -0.005838836 0.002376008 0.007191945 0.001790826 -0.000539763 -0.012540463 -0.001427965 0.002898822 0.004455029 -0.000678845 -0.006333793 0.002698796 0.001887554 0.000095351 0.002642736 0.002329076 -0.002496316 0.005890675 0.001732921 0.002130754 0.001997871 0.002121228 -0.001301637 -0.000876251 -0.004680678 0.000487048 0.000703366 0.002133663 0.004040854 0.003148812 0.001555905 0.001012991 -0.003964602 -0.001480821 -0.000439605 -0.000013161 -0.000781561 0.000156947 0.000361770 0.001102195 0.005118996 -0.001413980 -0.000075830 -0.006151125 -0.000133447 0.001970556 -0.004327807 0.004907643 -0.000773065 -0.006418959 0.000844174 -0.002793972 0.158925339 0.026162280 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1563.77374283415 -1563.77377760055 -0.000034766407 -1563.77377505743 0.000002543121 -1563.77377793194 -0.000002874508 -1563.77377799066 -0.000000058715 -1563.77377802231 -0.000000031650 -1563.77377803116 -0.000000008853 -1563.77377803186 -0.000000000700 -1563.77377803188 -0.000000000024 -1563.77377803193 -0.000000000044 -1563.77377803 10 1.557091017264e+03 -8.660853510329e+03 3.042405940064e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310664 IEndB= 310664 NGot= 939524096 MDV= 939326483 LenX= 939326483 LenY= 939229942 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 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 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 V V V V V V V V V V V V V V V -88.298204 -18.819603 -18.782569 -18.772242 -18.771044 -18.771029 -14.045804 -10.041262 -9.969962 -9.969535 -9.962480 -9.959768 -9.957197 -9.948912 -9.941661 -9.940732 -9.937953 -9.935466 -9.935054 -9.920806 -9.913994 -9.913062 -9.911677 -9.909380 -9.903151 -9.895936 -7.889274 -5.909308 -5.907588 -5.906103 -1.019519 -0.975782 -0.969490 -0.941215 -0.883450 -0.850361 -0.815944 -0.781166 -0.738033 -0.721816 -0.708736 -0.684443 -0.678779 -0.671107 -0.656649 -0.634750 -0.610228 -0.587505 -0.578111 -0.567812 -0.551214 -0.542460 -0.524713 -0.516085 -0.495400 -0.481617 -0.468607 -0.459051 -0.449863 -0.443680 -0.438470 -0.434538 -0.428159 -0.422307 -0.412941 -0.409605 -0.405002 -0.402049 -0.395360 -0.393286 -0.389967 -0.381052 -0.376996 -0.375027 -0.365046 -0.358868 -0.356067 -0.344113 -0.340481 -0.334580 -0.333638 -0.331694 -0.324446 -0.314765 -0.308882 -0.302729 -0.282445 -0.269784 -0.265564 -0.263606 -0.255567 -0.252722 -0.244212 -0.242525 -0.240348 -0.232557 -0.231437 -0.225323 -0.210488 -0.112384 -0.104066 -0.065465 -0.048475 -0.044304 -0.042364 -0.012871 -0.009544 0.010017 0.015282 0.033101 0.036201 0.061109 0.081716 0.085945 0.088912 0.089257 0.098549 0.100739 0.105037 0.109770 0.119742 0.123642 0.129017 0.133847 0.141274 0.142022 0.146520 0.149329 0.153608 0.157569 0.163500 0.164731 0.168421 0.168761 0.177634 0.182273 0.183479 0.191538 0.193310 0.196431 0.210438 0.211365 0.215442 0.218226 0.223090 0.231703 0.237733 0.241465 0.244598 0.256360 0.260154 0.266499 0.273526 0.275987 0.282416 0.290353 0.293470 0.297079 0.300076 0.303180 0.310277 0.318361 0.322933 0.324360 0.331208 0.334950 0.338221 0.343947 0.348071 0.351967 0.354055 0.363054 0.366826 0.369795 0.373133 0.377671 0.385490 0.388213 0.392245 0.397662 0.401225 0.405713 0.407481 0.413711 0.417600 0.429424 0.432101 0.437659 0.440036 0.453824 0.462547 0.473489 0.475647 0.484307 0.491525 0.497835 0.513011 0.519795 0.526097 0.539761 0.545601 0.569988 0.594236 0.596242 0.600931 0.602588 0.613278 0.614489 0.617605 0.642527 0.646164 0.650460 0.670479 0.686505 0.689046 0.699676 0.707412 0.711448 0.718430 0.720927 0.726276 0.747325 0.765925 0.783568 0.796511 0.804474 0.819820 0.830454 0.833895 0.845312 0.852255 0.856946 0.871480 0.884648 0.894371 0.910282 0.913939 0.917386 0.925274 0.930252 0.961928 0.965133 0.977672 0.982910 0.994479 1.007760 1.025371 1.035114 1.035522 1.061498 1.066459 1.074946 1.085852 1.098570 1.113496 1.126468 1.136014 1.147144 1.170966 1.181398 1.192241 1.195377 1.205983 1.211562 1.235510 1.248911 1.274667 1.287540 1.337859 1.344245 1.393588 1.407795 1.413611 1.482400 1.501063 1.534477 1.626026 1.642998 1.657326 1.730504 5.095472 5.136500 5.186604 7.430628 22.253367 22.317317 22.393943 22.464024 22.497671 22.527386 22.551847 22.553709 22.558892 22.560937 22.600506 22.629822 22.636146 22.650036 22.671682 22.687407 22.710105 22.765019 22.780330 31.474729 41.434088 41.452314 41.475112 41.496530 41.542301 191.674791 121.098073 29.116009 29.118532 29.118687 29.117057 29.118509 22.048974 15.956216 15.953343 15.957975 15.958681 15.958470 15.957520 15.953830 15.956075 15.954079 15.954356 15.953842 15.954111 15.955054 15.954852 15.955895 15.956159 15.955686 15.953956 15.955701 18.407293 17.469112 17.475150 17.477350 2.487789 2.540653 2.334069 2.818250 2.838722 1.845198 1.544630 1.516577 1.789460 1.525517 1.635062 1.896661 1.615829 1.668780 1.798497 2.046267 1.718073 1.591822 1.517055 1.854351 1.435732 1.514409 1.597502 1.539842 1.539627 1.347489 1.174866 1.531639 1.719403 1.513411 1.412241 1.307533 1.337478 1.361975 1.565760 1.861219 1.534456 1.467565 1.787603 1.823331 1.292405 1.250033 1.254731 1.286308 1.379872 1.567730 1.267502 1.297734 1.355231 1.382600 1.386411 1.654156 1.093973 2.115290 1.404087 1.395554 1.772090 2.181039 1.933346 1.530352 1.339102 2.137945 2.225495 2.330515 2.424179 1.540062 1.214182 1.902572 1.954123 2.343830 2.647990 1.424697 1.586467 1.633948 2.350024 2.580977 2.711114 2.563529 1.999360 2.062806 2.054325 1.348819 1.524217 1.249608 1.693153 1.574618 1.387056 1.243097 1.350133 1.436010 1.234091 1.253615 1.318162 1.341641 1.407221 1.593782 1.490939 1.538113 1.592962 1.240751 1.374883 1.100527 1.359353 1.371582 1.360775 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 0.74108 1.22730 0.97882 1.00408 1.14272 0.61847 1.79801 1.79582 1.79589 0.20969 0.20995 0.20819 0.70497 0.67582 0.69628 0.53710 0.47656 0.26610 1.13273 0.85897 0.97553 0.96921 0.97073 1.08853 1.24742 0.28886 0.34655 0.43396 1.13288 0.85887 0.98133 1.01940 1.23177 1.13489 0.88959 0.50649 0.44429 0.31287 1.13284 0.85892 0.97672 1.01670 1.19668 1.09965 0.97063 0.48670 0.43721 0.36831 1.13240 0.85929 0.95070 0.89429 1.06173 1.23288 1.12116 0.27043 0.44674 0.31667 1.13254 0.85914 0.97645 0.85844 1.20154 1.02830 1.14330 0.35899 0.32364 0.36182 1.15981 0.83044 0.85065 0.87289 1.10837 0.85609 0.91172 0.35503 0.31003 0.09292 1.17448 0.81408 0.76898 0.51367 0.73712 0.88575 0.92534 0.02658 0.01786 0.12280 1.17425 0.81414 0.73066 0.66904 0.92258 0.94170 0.80008 0.15811 0.14922 0.03100 1.17441 0.81425 0.76462 0.62158 0.81214 0.86046 0.92228 0.11411 0.10719 0.16984 1.17440 0.81394 0.73092 0.63957 0.85202 0.89110 0.83357 0.07279 0.17244 0.06537 1.17441 0.81395 0.75419 0.39550 0.89145 0.91060 0.77916 -0.16315 -0.26166 0.19474 1.17421 0.81428 0.72128 0.71589 0.90898 0.94689 0.86494 0.18971 0.24609 0.14912 1.17450 0.81384 0.75737 0.56479 0.77840 0.86068 0.91758 -0.00448 0.13474 0.00493 1.17440 0.81404 0.75177 0.55194 0.91915 0.91912 0.77157 0.07189 0.21011 0.26352 1.17439 0.81397 0.75251 0.58256 0.94412 0.92095 0.74888 0.12145 0.12109 0.22396 1.17439 0.81394 0.75743 0.56693 0.90080 0.79607 0.91686 0.00535 0.12069 0.18667 1.17437 0.81402 0.75369 0.55409 0.91172 0.82412 0.88340 0.02709 0.21971 0.10141 1.17442 0.81415 0.75509 0.52347 0.92495 0.91572 0.76339 0.07778 0.04178 0.23351 1.17442 0.81411 0.75565 0.53547 0.91589 0.92960 0.75669 -0.02014 0.14078 0.23967 1.17441 0.81398 0.75575 0.57518 0.90619 0.81165 0.88459 0.09119 0.21390 0.12337 1.17440 0.81399 0.75449 0.57562 0.89886 0.79975 0.90573 0.04905 0.16250 0.18855 1.17436 0.81391 0.75695 0.46454 0.87578 0.83252 0.89617 -0.04115 0.07988 -0.10392 1.17443 0.81416 0.75581 0.53835 0.93783 0.90359 0.75884 0.12511 -0.00079 0.23058 1.17461 0.81386 0.80438 0.24060 0.90014 0.77330 0.77747 0.07931 0.14460 0.10821 1.17437 0.81431 0.75217 0.67304 0.69977 0.96967 0.95859 0.06903 0.19328 0.19487 0.51451 0.25121 0.49582 0.20455 0.50736 0.25604 0.51138 0.25474 0.51342 0.26092 0.51264 0.25641 0.50886 0.25698 0.50887 0.26234 0.50644 0.22970 0.51663 0.25576 0.50647 0.18741 0.49744 0.16476 0.50518 0.19699 0.51603 0.25660 0.51553 0.25384 0.50820 0.20770 0.50990 0.20750 0.51567 0.25403 0.50931 0.24434 0.50949 0.24606 0.51279 0.25218 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 S O O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.913161 -0.312490 -0.512378 -0.544366 -0.286275 -0.244156 -0.347937 0.013324 -0.390783 -0.360879 -0.246108 0.510814 -0.731384 -0.002343 -0.447523 -0.403873 -0.239132 -0.263615 -0.224263 -0.242141 -0.350209 -0.322942 0.250966 -0.237917 0.183515 -0.499091 0.234285 0.299630 0.236593 0.233886 0.225651 0.230952 0.234155 0.228789 0.263865 0.227615 0.306122 0.337808 0.297829 0.227368 0.230637 0.284103 0.282598 0.230301 0.246348 0.244453 0.235038 0.00000 3.52679918e-01 1.60041217e+00 -1.18684260e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8964 4.0678 -3.0167 5.1431 -134.8763 -161.4998 -160.6297 12.8445 21.9256 7.6676 17.4590 -9.1646 -8.2944 12.8445 21.9256 7.6676 -30.6850 45.9568 -13.7895 27.3829 -38.5421 -103.6413 -34.3592 11.9536 1.4194 17.6754 -11107.5732 -1572.7956 -2241.5058 175.8374 294.5880 -30.1586 -221.8655 -354.9304 -263.3347 -2411.7651 -2312.1354 -626.5295 -62.6642 -174.1074 8.2221 0 -1563.773778 5.418E-9 2.956E-5 12.9803352,-6.8136427,-6.1666925,9.5495874,16.3011122,5.7006706 C01 [X(C19H21N1O5S1)] 0.3526799 1.6004122 -1.1868426 @ -0.000035601 -0.000029684 -0.000205314 0.000010393 0.000067255 -0.000020037 -0.000004735 -0.000027714 0.000051217 -0.000054799 0.000025036 0.000103932 -0.000006922 -0.000003311 -0.000027328 0.000000732 0.000005947 0.000003409 0.000017380 -0.000031864 -0.000059970 0.000083366 -0.000007009 0.000030332 0.000029975 0.000032017 0.000064862 -0.000023234 -0.000075681 0.000007490 -0.000038345 0.000003117 0.000062302 0.000035574 -0.000000138 -0.000019696 -0.000007275 0.000005994 -0.000041427 0.000035571 -0.000032854 -0.000048595 -0.000006358 -0.000010875 -0.000025857 -0.000004628 0.000006444 0.000015333 -0.000034975 -0.000004451 0.000046214 -0.000013557 0.000035304 0.000033090 -0.000012317 -0.000004686 0.000001938 0.000013917 0.000004510 -0.000008898 0.000023963 -0.000003433 -0.000007273 0.000002342 0.000005787 0.000007408 0.000022859 -0.000010888 -0.000015267 -0.000008216 -0.000009979 -0.000004209 -0.000036367 0.000005108 0.000020177 0.000022683 0.000005337 0.000021940 -0.000008980 -0.000015429 -0.000000101 -0.000006612 0.000005036 0.000010289 0.000000381 0.000027202 -0.000002004 -0.000012324 0.000019212 0.000006885 -0.000015427 0.000003504 0.000002338 0.000014678 0.000015248 0.000005667 -0.000001320 -0.000005333 0.000010298 0.000004591 0.000003511 0.000002885 0.000008287 -0.000006103 0.000003876 -0.000001078 -0.000003458 0.000008189 0.000013676 -0.000003158 -0.000018725 0.000005200 0.000005280 -0.000010092 -0.000005030 -0.000008468 -0.000007112 -0.000001816 -0.000002951 -0.000007457 -0.000002889 -0.000002551 0.000000683 0.000000591 -0.000000922 0.000005844 -0.000002533 0.000006925 -0.000007165 -0.000001547 -0.000000341 -0.000004651 -0.000003710 -0.000000396 0.000009951 0.000000757 0.000010958 0.000001453 0.000003677 0.000002948 0.000003174 354.2719999999997 AuxInfo=1/0/N:13,26,24,19,20,15,16,21,22,17,18,9,10,11,12,23,8,14,25,7,6,3,4,5,2,1/E:(4,5)(6,7)(8,9)(10,11)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,18.3,19.3,21.1,22.1,23.1/rA:47SOO1O1OO1NCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;s1;s2;s7s8;s2s8;s7;s11;s11;s1;s12;s12;s14;s14;s15;s16;s17;s18;s21s22;s19s20;s5s6s23;s5;s8;s9;s9;s10;s10;s11;s13;s13;s13;s15;s16;s17;s18;s19;s20;s21;s22;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000190097 EM64L-G09RevD.01 23-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C19H21NO5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 354.2719999999997 0 1 AuxInfo=1/0/N:13,26,24,19,20,15,16,21,22,17,18,9,10,11,12,23,8,14,25,7,6,3,4,5,2,1/E:(4,5)(6,7)(8,9)(10,11)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,18.3,19.3,21.1,22.1,23.1/rA:47SOO1O1OO1NCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;s1;s2;s7s8;s2s8;s7;s11;s11;s1;s12;s12;s14;s14;s15;s16;s17;s18;s21s22;s19s20;s5s6s23;s5;s8;s9;s9;s10;s10;s11;s13;s13;s13;s15;s16;s17;s18;s19;s20;s21;s22;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25848.inp" -scrdir="/scratch/" chk=000190097-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 000190097 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 32 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000292 0.000067 0.089996 0.025229 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.424710e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2497.5827571659 310 720 310 99 99 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 354.2719999999997 AuxInfo=1/0/N:13,26,24,19,20,15,16,21,22,17,18,9,10,11,12,23,8,14,25,7,6,3,4,5,2,1/E:(4,5)(6,7)(8,9)(10,11)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,18.3,19.3,21.1,22.1,23.1/rA:47SOO1O1OO1NCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;s1;s2;s7s8;s2s8;s7;s11;s11;s1;s12;s12;s14;s14;s15;s16;s17;s18;s21s22;s19s20;s5s6s23;s5;s8;s9;s9;s10;s10;s11;s13;s13;s13;s15;s16;s17;s18;s19;s20;s21;s22;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.023480 0.000000 1.632002 3.880098 0.000000 1.639236 5.611831 2.816176 0.000000 6.826600 7.900724 7.611050 7.176390 0.000000 6.929052 6.754760 7.448852 7.767286 2.329893 0.000000 1.943639 3.060475 2.844597 3.039576 7.659499 7.411616 0.000000 3.921128 1.511943 3.866358 5.334002 8.899621 7.999965 2.488007 0.000000 2.816345 2.593662 2.895288 4.033474 8.782814 8.268601 1.479382 1.526028 0.000000 4.455761 1.514260 4.757904 5.855696 8.254136 7.201330 2.921523 1.496802 2.664081 0.000000 2.958454 4.263217 4.147493 3.370994 8.199578 8.172983 1.509141 3.464848 2.534366 3.634785 0.000000 3.724394 5.330254 4.681821 3.719269 9.548182 9.643825 2.588484 4.225125 3.056255 4.739451 1.536688 0.000000 3.253979 5.177193 4.783100 3.227368 7.288534 7.598418 2.526613 4.716779 3.883810 4.567058 1.544068 2.571229 0.000000 1.889173 4.091642 2.864616 2.828923 4.985731 5.070164 2.944632 4.582189 4.010205 4.568743 3.872756 5.068301 3.624022 0.000000 5.031501 5.870279 5.829616 5.131523 10.727351 10.681621 3.613538 4.569011 3.695539 5.046032 2.547368 1.418691 3.619811 6.328300 0.000000 3.703050 6.186910 4.564742 3.188796 9.811799 10.148093 3.289833 5.155353 3.753233 5.859943 2.588335 1.419923 3.216645 5.276900 2.443749 0.000000 2.840732 3.272493 3.338069 4.123934 4.855245 4.298624 3.318171 4.178271 4.089336 3.926884 4.432566 5.770663 4.398304 1.405701 6.868546 6.220240 0.000000 2.820207 5.457351 3.922353 3.010843 4.177144 4.890944 4.044513 5.926531 5.263534 5.817460 4.631753 5.748416 3.933648 1.403876 7.074391 5.783141 2.486207 0.000000 6.046123 7.084627 6.704928 5.931009 11.985976 12.028829 4.844078 5.702511 4.762697 6.335674 3.859519 2.465099 4.819650 7.510245 1.414023 2.831307 8.137517 8.202107 0.000000 4.987688 7.342397 5.631886 4.353232 11.170811 11.553793 4.599804 6.174879 4.798973 6.995005 3.879265 2.455179 4.519446 6.642708 2.814582 1.412232 7.592567 7.113686 2.443855 0.000000 4.145390 4.235924 4.651900 5.227699 3.700021 2.888458 4.623196 5.341297 5.436064 4.813655 5.578800 6.994540 5.293082 2.401422 8.070768 7.475132 1.410667 2.842760 9.380635 8.868421 0.000000 4.136063 6.073903 5.086657 4.415435 2.766205 3.710978 5.169526 6.788870 6.362652 6.440965 5.742064 6.980707 4.923380 2.408045 8.249268 7.122665 2.855376 1.410972 9.439963 8.469104 2.464327 0.000000 4.657762 5.564691 5.383163 5.347088 2.397629 2.443467 5.404526 6.540735 6.433359 6.011829 6.146417 7.525806 5.520760 2.769821 8.692822 7.868344 2.457695 2.449734 9.971931 9.257754 1.420195 1.418746 0.000000 6.029911 7.744427 6.621180 5.612188 12.189951 12.429022 5.248933 6.418252 5.234756 7.206946 4.383074 2.846945 5.189374 7.647473 2.446143 2.456055 8.456274 8.221462 1.412947 1.415232 9.737491 9.539503 10.226199 0.000000 6.151876 6.676949 6.816053 6.800461 1.396822 1.254999 6.821921 7.778609 7.820683 7.094809 7.509821 8.928025 6.803961 4.264008 10.051408 9.315294 3.803336 3.832176 11.357850 10.708118 2.495868 2.545776 1.494865 11.657444 0.000000 8.294435 9.100018 9.031606 8.654986 1.482167 2.729133 9.069835 10.179890 10.166127 9.439410 9.591983 10.967472 8.655574 6.439255 12.112020 11.268060 6.191463 5.658880 13.389872 12.628685 4.926441 4.247993 3.761224 13.629694 2.434369 0.000000 4.823178 2.183412 4.518254 6.198775 9.919767 8.911034 3.455159 1.099979 2.208813 2.236717 4.321689 4.819052 5.682012 5.608851 4.924444 5.718950 5.167204 6.971540 5.888879 6.560281 6.304190 7.842270 7.554106 6.642264 8.761027 11.177108 0.000000 2.623980 2.859048 2.103126 3.893882 8.842822 8.352031 2.119981 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0.000000 3.819998 4.032802 4.872488 4.441075 8.531349 8.277443 2.039686 3.177798 2.717211 3.050797 1.112974 2.138307 2.147090 4.480513 2.547224 3.457471 4.746125 5.321246 3.960697 4.592860 5.794480 6.275264 6.479621 4.799648 7.748942 9.857111 3.972891 3.750511 2.719005 2.451352 3.773144 0.000000 4.335541 6.002824 5.844794 4.147454 7.936064 8.312943 3.459556 5.436618 4.684631 5.180086 2.171800 2.806916 1.103541 4.680553 3.531270 3.527623 5.404324 4.865474 4.639278 4.632462 6.196804 5.743093 6.349178 5.104873 7.532336 9.238187 6.333973 5.478609 4.726427 4.279264 5.925976 2.444642 0.000000 3.339659 4.824440 4.863198 3.610950 6.364028 6.575201 2.698565 4.674449 4.113937 4.244202 2.190931 3.523984 1.104902 3.122279 4.507252 4.234669 3.703527 3.405146 5.792816 5.578736 4.410461 4.172381 4.616091 6.245843 5.827819 7.695752 5.719384 4.797579 4.573849 3.245707 5.090891 2.495734 1.791949 0.000000 2.977564 5.757425 4.564494 2.443907 7.148771 7.736142 2.918153 5.341227 4.291476 5.377819 2.205018 2.851751 1.102048 3.470811 4.098405 2.978788 4.536977 3.520556 5.112578 4.262549 5.439797 4.639973 5.485521 5.182046 6.810279 8.555799 6.303007 4.766904 4.526817 4.560823 6.332244 3.086695 1.783258 1.796576 0.000000 5.462208 5.588251 6.263250 5.792457 10.755090 10.532002 3.772657 4.299685 3.786526 4.544102 2.733030 2.180577 3.816456 6.543350 1.098424 3.439951 6.889049 7.361299 2.176242 3.912996 8.015060 8.425215 8.716910 3.438627 10.004843 12.087490 4.611137 4.747920 3.063245 4.327038 4.969329 2.259764 3.642845 4.519523 4.536847 0.000000 3.030445 6.164066 3.974083 2.190448 9.072802 9.551378 3.202362 5.347831 3.882019 6.036386 2.804078 2.183001 3.116380 4.596347 3.439825 1.096675 5.690135 4.969172 3.927961 2.178758 6.913936 6.343065 7.193750 3.448001 8.649404 10.541470 6.021203 4.014135 3.705487 5.616463 7.026442 3.854258 3.645726 4.030723 2.555946 4.349159 0.000000 2.963715 2.223534 3.116371 4.491103 5.844497 4.982050 3.019638 3.265227 3.426703 3.104781 4.312155 5.599504 4.640539 2.186306 6.564001 6.166083 1.097450 3.472941 7.827753 7.491005 2.196343 3.952499 3.462708 8.236711 4.691204 7.118000 4.186529 3.421702 4.526060 2.947185 3.980825 4.485670 5.636880 4.053166 4.927803 6.509165 5.775376 0.000000 2.909286 6.188300 4.117342 2.477061 4.849246 5.868890 4.292552 6.444667 5.556452 6.474028 4.663062 5.554667 3.845268 2.171216 6.934086 5.359635 3.463050 1.094423 7.940884 6.606176 3.936551 2.198479 3.456393 7.801664 4.739385 6.303931 7.469536 5.515294 6.252256 5.753648 7.500199 5.503481 4.707000 3.573947 3.152349 7.359803 4.446702 4.354483 0.000000 7.047628 7.683325 7.652809 7.010397 12.892583 12.846310 5.711456 6.250030 5.502189 6.827495 4.726174 3.454727 5.699255 8.468128 2.179210 3.927162 9.006045 9.199116 1.095870 3.439812 10.229779 10.402344 10.871436 2.180519 12.229132 14.273605 6.299816 6.183941 4.493707 6.744428 7.227797 4.624902 5.413373 6.622462 6.090814 2.502633 5.023820 8.631744 8.978575 0.000000 5.379194 8.105653 5.920577 4.507358 11.521986 12.050703 5.343668 7.005743 5.560567 7.893077 4.758300 3.444438 5.247604 7.066158 3.910427 2.172287 8.119812 7.418833 3.437550 1.095857 9.386567 8.795702 9.687740 2.179562 11.142672 12.986091 7.388252 5.632924 4.945386 7.629216 8.764087 5.571717 5.406768 6.291400 4.791948 5.008845 2.500381 8.086786 6.792493 4.347073 0.000000 5.022444 4.237401 5.347241 6.230619 4.039825 2.547838 5.277112 5.534091 5.906725 4.861708 6.275758 7.722955 6.106818 3.407580 8.695835 8.313942 2.182659 3.936942 10.035306 9.701347 1.094519 3.445830 2.171034 10.489711 2.668969 5.027821 6.405719 5.968105 6.980759 4.509350 5.403332 6.336874 6.965288 5.184449 6.374957 8.531241 7.826801 2.546931 5.030929 10.823103 10.271756 0.000000 5.000553 7.158671 5.994759 4.994265 2.401047 4.014919 6.097991 7.838709 7.350372 7.471350 6.524038 7.693892 5.531455 3.410053 8.979269 7.741920 3.947987 2.180965 10.125490 9.042845 3.448794 1.092787 2.175015 10.156237 2.761368 3.798720 8.900878 7.373160 8.206225 6.684496 8.334691 7.092598 6.240047 4.822527 5.137413 9.195025 6.915006 5.045205 2.550752 11.101885 9.296588 4.337058 0.000000 7.022676 8.743456 7.521657 6.526265 13.228526 13.507329 6.316088 7.382682 6.218776 8.222974 5.478866 3.942764 6.250478 8.683848 3.441125 3.448161 9.514286 9.229678 2.180639 2.182988 10.806943 10.562622 11.283940 1.095824 12.720961 14.671998 7.516070 6.552468 5.274093 8.087184 8.859725 5.871313 6.113991 7.318797 6.194372 4.345260 4.351493 9.284335 8.758473 2.515343 2.513441 11.564554 11.151645 0.000000 8.658262 9.270468 9.213459 9.124126 2.130747 2.707448 9.505404 10.447703 10.496842 9.755915 10.169194 11.552500 9.348463 6.804207 12.711212 11.838937 6.430286 6.136143 13.995065 13.204683 5.120337 4.751710 4.104032 14.224838 2.722288 1.102796 11.397347 10.482464 11.519141 9.149201 10.298627 10.437749 10.007849 8.390674 9.246903 12.688212 11.090474 7.290937 6.839748 14.886656 13.546507 5.080107 4.416873 15.269291 0.000000 8.686899 9.142049 9.492973 9.125449 2.131314 2.716264 9.241809 10.232368 10.336325 9.350324 9.688470 11.114492 8.744020 6.814997 12.175374 11.538745 6.449519 6.138402 13.490573 12.916179 5.139463 4.750762 4.113088 13.834378 2.729761 1.102889 11.221456 10.511314 11.298547 8.623167 9.816636 9.836223 9.245600 7.727045 8.768673 12.057243 10.892779 7.310640 6.838629 14.320959 13.350902 5.105125 4.406868 14.893299 1.797225 0.000000 8.764738 9.938337 9.572586 8.933116 2.058055 3.794970 9.640548 10.941219 10.810271 10.245149 10.071705 11.383593 9.024181 6.970162 12.562543 11.591550 6.912377 6.012945 13.795711 12.915212 5.741368 4.633697 4.455081 13.960599 3.313830 1.098715 11.965427 10.875487 11.751284 9.487044 10.857324 10.405318 9.555214 8.121607 8.825514 12.597774 10.821838 7.900006 6.494811 14.703166 13.209133 5.973258 3.945343 14.977549 1.816883 1.817034 0.000000 C19H21NO5S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 354.2719999999997 AuxInfo=1/0/N:13,26,24,19,20,15,16,21,22,17,18,9,10,11,12,23,8,14,25,7,6,3,4,5,2,1/E:(4,5)(6,7)(8,9)(10,11)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,18.3,19.3,21.1,22.1,23.1/rA:47SOO1O1OO1NCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;s1;s2;s7s8;s2s8;s7;s11;s11;s1;s12;s12;s14;s14;s15;s16;s17;s18;s21s22;s19s20;s5s6s23;s5;s8;s9;s9;s10;s10;s11;s13;s13;s13;s15;s16;s17;s18;s19;s20;s21;s22;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3777553 0.0914917 0.0838602 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= 20503 NPrTT= 103893 LenC2= 16732 LenP2D= 50768. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 7.00D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 285 285 286 286 287 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1563.03500082453 -1562.35868073148 0.676320093052 -1562.78320706690 -0.424526335420 -1562.32435923588 0.458847831018 -1563.54582614212 -1.221466906239 -1563.57585463864 -0.030028496521 -1563.76672761889 -0.190872980249 -1563.76753023017 -0.000802611281 -1563.77257381186 -0.005043581685 -1563.77386663599 -0.001292824133 -1563.77391676826 -0.000050132264 -1563.77392832270 -0.000011554444 -1563.77374139485 0.000186927845 -1563.77374765533 -0.000006260472 -1563.77373946131 0.000008194016 -1563.77374858225 -0.000009120943 -1563.77374903007 -0.000000447820 -1563.77374904647 -0.000000016399 -1563.77374904805 -0.000000001580 -1563.77374904851 -0.000000000457 -1563.77374904854 -0.000000000028 -1563.77374904853 0.000000000003 -1563.77374905 22 1.557091017377e+03 -8.660853280004e+03 3.042405756412e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 311176 IEndB= 311176 NGot= 939524096 MDV= 939325971 LenX= 939325971 LenY= 939229430 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523312 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= 700000000 NMat= 144 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 2.09D-14 1.00D-09 XBig12= 5.95D+02 1.01D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 2.09D-14 1.00D-09 XBig12= 3.85D+02 2.93D+00. 141 vectors produced by pass 2 Test12= 2.09D-14 1.00D-09 XBig12= 1.03D+00 1.70D-01. 141 vectors produced by pass 3 Test12= 2.09D-14 1.00D-09 XBig12= 5.25D-04 1.59D-03. 109 vectors produced by pass 4 Test12= 2.09D-14 1.00D-09 XBig12= 7.41D-08 1.86D-05. 15 vectors produced by pass 5 Test12= 2.09D-14 1.00D-09 XBig12= 6.24D-12 2.78D-07. 3 vectors produced by pass 6 Test12= 2.09D-14 1.00D-09 XBig12= 2.24D-15 3.61D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 691 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 260.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 369.616 0.608 233.215 12.832 -17.114 178.547 567.527 -10.527 545.594 25.002 -58.582 387.895 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8258.700S 2017-10-23T20:28:36.000+02:00 -88.29821 -18.81960 -18.78257 -18.77225 -18.77104 -18.77104 -14.04581 -10.04125 -9.96996 -9.96953 -9.96249 -9.95977 -9.95719 -9.94891 -9.94167 -9.94073 -9.93795 -9.93546 -9.93505 -9.92082 -9.91400 -9.91306 -9.91168 -9.90938 -9.90315 -9.89594 -7.88928 -5.90932 -5.90760 -5.90611 -1.01951 -0.97579 -0.96949 -0.94121 -0.88345 -0.85036 -0.81594 -0.78117 -0.73803 -0.72182 -0.70873 -0.68444 -0.67878 -0.67111 -0.65665 -0.63475 -0.61023 -0.58750 -0.57811 -0.56781 -0.55122 -0.54246 -0.52471 -0.51609 -0.49540 -0.48162 -0.46861 -0.45905 -0.44986 -0.44368 -0.43847 -0.43453 -0.42816 -0.42231 -0.41294 -0.40960 -0.40500 -0.40205 -0.39536 -0.39329 -0.38997 -0.38105 -0.37700 -0.37503 -0.36505 -0.35887 -0.35607 -0.34411 -0.34048 -0.33458 -0.33364 -0.33170 -0.32445 -0.31476 -0.30888 -0.30273 -0.28244 -0.26978 -0.26557 -0.26360 -0.25556 -0.25273 -0.24422 -0.24253 -0.24034 -0.23256 -0.23143 -0.22532 -0.21049 -0.11238 -0.10407 -0.06546 -0.04847 -0.04430 -0.04236 -0.01288 -0.00956 0.01002 0.01528 0.03310 0.03620 0.06110 0.08171 0.08595 0.08891 0.08925 0.09854 0.10073 0.10503 0.10976 0.11974 0.12364 0.12901 0.13384 0.14128 0.14202 0.14651 0.14933 0.15360 0.15757 0.16350 0.16474 0.16842 0.16877 0.17763 0.18227 0.18348 0.19153 0.19331 0.19643 0.21043 0.21137 0.21544 0.21822 0.22310 0.23171 0.23773 0.24146 0.24459 0.25636 0.26015 0.26649 0.27351 0.27597 0.28241 0.29035 0.29346 0.29708 0.30008 0.30319 0.31028 0.31835 0.32294 0.32437 0.33118 0.33496 0.33820 0.34394 0.34807 0.35194 0.35407 0.36305 0.36682 0.36979 0.37313 0.37768 0.38549 0.38822 0.39225 0.39766 0.40121 0.40572 0.40748 0.41371 0.41760 0.42942 0.43210 0.43764 0.44003 0.45383 0.46251 0.47347 0.47565 0.48434 0.49150 0.49783 0.51301 0.51976 0.52609 0.53979 0.54559 0.56997 0.59421 0.59624 0.60093 0.60259 0.61329 0.61449 0.61762 0.64253 0.64617 0.65045 0.67051 0.68651 0.68905 0.69968 0.70741 0.71144 0.71844 0.72088 0.72629 0.74733 0.76591 0.78356 0.79651 0.80447 0.81981 0.83045 0.83389 0.84531 0.85223 0.85695 0.87148 0.88465 0.89435 0.91028 0.91393 0.91736 0.92527 0.93024 0.96192 0.96514 0.97767 0.98290 0.99448 1.00774 1.02538 1.03511 1.03553 1.06151 1.06645 1.07494 1.08585 1.09858 1.11349 1.12647 1.13601 1.14713 1.17096 1.18138 1.19223 1.19537 1.20597 1.21155 1.23549 1.24890 1.27466 1.28753 1.33785 1.34423 1.39359 1.40779 1.41360 1.48240 1.50107 1.53446 1.62603 1.64300 1.65733 1.73051 5.09546 5.13649 5.18658 7.43061 22.25337 22.31732 22.39395 22.46403 22.49767 22.52738 22.55185 22.55371 22.55889 22.56094 22.60051 22.62982 22.63615 22.65003 22.67168 22.68741 22.71011 22.76502 22.78033 31.47472 41.43408 41.45230 41.47511 41.49654 41.54231 191.67478 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 S O O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.912958 -0.312492 -0.512325 -0.544324 -0.286290 -0.244192 -0.347918 0.013311 -0.390786 -0.360769 -0.246159 0.510584 -0.731326 -0.002209 -0.447474 -0.403625 -0.239165 -0.263656 -0.224254 -0.242152 -0.350268 -0.322935 0.251031 -0.237929 0.183539 -0.499067 0.234300 0.299639 0.236638 0.233868 0.225626 0.230943 0.234166 0.228764 0.263847 0.227603 0.306041 0.337779 0.297871 0.227360 0.230638 0.284089 0.282609 0.230301 0.246328 0.244450 0.235034 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 S O O O O O N C C C C C C C C C C C C C C C C C C C 0.912958 -0.312492 -0.512325 -0.544324 -0.286290 -0.244192 -0.347918 0.247611 0.145490 0.098724 -0.015217 0.510584 -0.004549 -0.002209 -0.219871 -0.097584 0.098614 0.034215 0.003106 -0.011513 -0.066179 -0.040326 0.251031 -0.007628 0.183539 0.226744 0.00000 2.34853245e-01 -1.44338166e-01 -2.00461656e+00 3.69616281e+02 6.07600793e-01 2.33215079e+02 1.28320739e+01 -1.71138649e+01 1.78547109e+02 -7.4461 -5.5831 -0.0019 -0.0012 -0.0009 5.0710 19.6620 28.8883 37.8791 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.5951 28.7023 37.8265 44.0788 55.6105 63.3789 66.2380 76.8256 84.2765 92.5996 104.7248 117.9099 128.0846 147.1331 158.3537 179.9512 193.3721 210.2736 217.5545 235.0219 259.0840 262.6885 272.1528 290.8735 313.4085 320.0053 345.2888 349.7860 375.0463 402.4787 406.5047 408.5033 435.5481 462.5769 477.0589 499.1345 515.3171 550.9017 588.7946 615.2515 616.2803 635.9303 675.2006 680.5971 696.5467 712.7311 732.0185 751.0955 768.2749 776.7933 778.2532 793.6272 812.9081 866.0912 867.8821 886.1544 891.6699 913.5096 918.2650 936.7025 974.5641 987.3386 988.4803 993.5612 995.8359 997.2412 1001.4754 1013.9558 1015.5078 1029.0255 1042.9833 1047.3989 1063.2924 1070.5490 1081.0328 1097.0304 1107.4742 1115.0112 1115.5810 1127.6375 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