Gaussian 09 GINC-KIMIK2024 CBGUSER 000289709 EM64L-G09RevD.01 13-Apr-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 360.30129999999974 0 1 AuxInfo=1/0/N:26,27,22,23,24,25,16,17,20,21,13,14,18,19,11,12,10,15,7,8,9,5,6,2,3,4,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,25.1,26.1/rA:43SOO1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s5;s6s7;s5s6;s9;s7;s8;s10;s10;s1;s11;s11;s13s15;s14s15;s12;s12;s16;s17;s20;s21;s22s23;s24s25;s5;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28633.inp" -scrdir="/scratch/" chk=000289709.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 000289709 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 2 5 5 5 6 6 7 7 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 21 21 22 22 23 23 24 24 25 25 26 27 2 3 4 15 43 7 9 28 8 9 8 11 12 10 13 14 16 17 20 21 18 29 19 30 18 19 22 31 23 32 33 34 24 35 25 36 26 37 26 38 27 39 27 40 41 42 1.6902 1.4406 1.4363 1.715 0.9673 1.4029 1.4111 1.0042 1.3955 1.3595 1.4132 1.46 1.4636 1.4649 1.4065 1.4065 1.4048 1.4053 1.4059 1.4053 1.3947 1.0952 1.3958 1.0879 1.4003 1.3994 1.3972 1.0883 1.3964 1.0911 1.0971 1.097 1.3966 1.0913 1.3967 1.0896 1.3986 1.0894 1.3991 1.0897 1.3987 1.0889 1.3987 1.0887 1.0891 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|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 2 2 2 3 3 4 1 7 7 9 8 5 5 8 6 6 7 5 5 6 9 9 13 7 7 16 8 8 20 10 10 18 10 10 19 1 1 18 11 11 22 11 11 23 13 13 15 14 14 15 12 12 24 12 12 25 16 16 26 17 17 26 20 20 27 21 21 27 22 22 23 24 24 25 1 1 1 1 1 1 2 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 3 4 15 4 15 15 43 9 28 28 9 8 11 11 7 12 12 6 10 10 13 14 14 16 17 17 20 21 21 18 29 29 19 30 30 18 19 19 22 31 31 23 32 32 15 33 33 15 34 34 24 35 35 25 36 36 26 37 37 26 38 38 27 39 39 27 40 40 23 41 41 25 42 42 103.6055 106.0455 99.9563 120.8816 112.3284 111.2545 116.2583 107.3065 125.3839 127.3083 107.0075 106.1088 122.2475 131.6331 109.5622 121.6326 128.8046 110.0148 124.2977 125.686 118.9905 121.039 119.97 120.5289 119.525 119.946 119.9035 120.371 119.7242 119.9077 119.5671 120.5232 119.7258 120.8808 119.3809 120.0172 119.8513 120.1316 119.8059 120.2604 119.9248 119.8243 119.8053 120.3694 120.0503 119.6937 120.2552 120.2064 119.6521 120.1393 119.9518 119.6548 120.3911 119.9294 120.0805 119.9893 120.2219 119.8221 119.9556 120.2148 119.7954 119.9898 120.2227 119.7866 119.9904 120.2541 119.7768 119.9688 119.9858 120.0186 119.9954 119.9144 120.0373 120.0478 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 15 2 2 3 3 4 4 9 9 28 28 7 7 28 28 9 9 8 8 5 5 11 11 5 5 8 8 6 6 7 7 5 5 6 6 9 9 14 14 9 9 13 13 7 7 17 17 7 7 16 16 8 8 21 21 8 8 20 20 10 10 29 29 10 10 30 30 1 1 19 19 1 1 18 18 11 11 31 31 11 11 32 32 12 12 35 35 12 12 36 36 16 16 37 37 17 17 38 38 20 20 39 39 21 21 40 40 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 2 2 2 15 15 15 15 15 15 7 7 7 7 9 9 9 9 8 8 9 9 8 8 8 8 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 43 43 43 18 19 18 19 18 19 8 11 8 11 6 10 6 10 7 12 5 10 6 12 6 12 16 17 16 17 20 21 20 21 13 14 13 14 18 29 18 29 19 30 19 30 22 31 22 31 23 32 23 32 24 35 24 35 25 36 25 36 15 33 15 33 15 34 15 34 13 33 13 33 14 34 14 34 26 37 26 37 26 38 26 38 27 39 27 39 27 40 27 40 23 41 23 41 22 41 22 41 25 42 25 42 24 42 24 42 37.7623 -90.4881 153.8245 -90.965 89.0512 18.3212 -161.6626 157.3571 -22.6267 -0.0097 -178.9569 -179.6113 1.4416 -0.0952 -179.6785 179.4964 -0.0869 -0.1673 -179.9013 0.1609 179.7371 0.1085 179.8179 178.9171 -1.3735 -50.8954 129.0473 130.458 -49.5993 -34.4298 145.1459 145.8918 -34.5325 154.9608 -25.2969 -24.5572 155.1851 -179.4871 1.0315 0.7678 -178.7137 179.4174 -1.8767 -0.8428 177.8631 179.5831 -1.5023 -0.3594 178.5553 -179.6224 0.745 0.3206 -179.312 -179.8017 0.7516 0.6198 -178.8269 179.8064 -0.523 -0.6171 179.0535 0.0014 -179.667 179.4778 -0.1906 0.1502 179.6131 -178.5752 0.8877 179.3201 -1.0134 -0.6962 178.9704 -179.3961 1.1436 0.6201 -178.8402 0.0937 179.857 -178.8246 0.9387 -0.0159 -179.9785 179.6146 -0.3481 -0.1923 179.991 179.2503 -0.5665 0.1872 179.9765 -179.4836 0.3057 0.2111 -179.973 -179.5519 0.264 -0.2502 179.9339 179.7124 -0.1035 -0.2398 -179.9924 179.5765 -0.1761 0.2425 179.995 -179.5464 0.2062 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 239 258 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= 19701 NPrTT= 101190 LenC2= 15278 LenP2D= 47136. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 6.10D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00107 0.00270 0.00693 0.01278 0.01435 0.01566 0.01604 0.01625 0.01731 0.01785 0.01798 0.01877 0.01991 0.02007 0.02035 0.02052 0.02059 0.02072 0.02078 0.02080 0.02082 0.02103 0.02103 0.02105 0.02106 0.02107 0.02112 0.02114 0.02118 0.02120 0.02121 0.02122 0.02123 0.02127 0.02176 0.02591 0.04434 0.04559 0.10659 0.13153 0.15228 0.15842 0.15930 0.15956 0.15985 0.15995 0.15997 0.15999 0.15999 0.16000 0.16000 0.16000 0.16001 0.16006 0.16025 0.16047 0.16779 0.18145 0.19229 0.21998 0.22000 0.22002 0.22002 0.22008 0.23237 0.23481 0.23516 0.23973 0.24861 0.24923 0.24957 0.24983 0.25057 0.25467 0.25641 0.26336 0.27260 0.27827 0.33670 0.34009 0.34021 0.34237 0.34658 0.34711 0.34847 0.34890 0.34927 0.34951 0.34980 0.35001 0.35036 0.35058 0.35242 0.36513 0.36889 0.37781 0.40750 0.41299 0.41461 0.41537 0.41619 0.41630 0.41938 0.43802 0.44772 0.44903 0.45050 0.45084 0.45350 0.45498 0.45632 0.45900 0.45918 0.46165 0.46265 0.46535 0.46700 0.47084 0.48202 0.52196 0.54219 0.69494 0.98919 RFO step: Lambda=-4.50461753D-08. 1 2 3 0.00125482 0.00000121 0.00000000 0.00000087 0.00000007 0.00000007 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 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 3.51837 3.05850 3.05945 3.52231 1.89286 2.64894 2.63437 1.92595 2.64728 2.56243 2.68703 2.78501 2.79194 2.76329 2.69369 2.69219 2.69169 2.68870 2.68750 2.68722 2.65610 2.06656 2.66068 2.07100 2.65785 2.65339 2.66697 2.07349 2.66434 2.06864 2.06770 2.06778 2.66465 2.06821 2.66670 2.06872 2.67197 2.07018 2.67487 2.07008 2.67409 2.07071 2.67329 2.07084 2.06980 2.07054 1.88796 1.89320 1.67607 2.10464 1.93082 1.92150 1.87418 1.90291 2.16200 2.21544 1.86826 1.82658 2.10116 2.35437 1.91347 2.09222 2.27671 1.91338 2.18635 2.18343 2.06496 2.13700 2.08121 2.10015 2.11244 2.06980 2.07458 2.13678 2.07120 2.10775 2.06284 2.11258 2.10775 2.11296 2.06247 2.06736 2.05719 2.15857 2.10745 2.09071 2.08421 2.10330 2.08417 2.09564 2.05589 2.12137 2.10584 2.05516 2.12427 2.10364 2.10631 2.06797 2.10886 2.10355 2.09428 2.08513 2.09727 2.08988 2.09597 2.10258 2.08599 2.09456 2.09920 2.08940 2.09458 2.10131 2.08703 2.09478 2.08593 2.09856 2.09869 2.08463 2.09985 2.09867 1.10098 -1.20984 3.09154 -1.54606 1.60723 0.40900 -2.72090 2.77879 -0.35111 0.01693 -3.08206 3.08247 -0.01652 -0.01222 3.13547 -3.07481 0.07288 0.00900 -3.09431 0.00189 3.13740 -0.01596 3.08200 3.07375 -0.11147 -0.69411 2.40393 2.50568 -0.67947 -0.46265 2.64024 2.72633 -0.45395 3.12696 -0.01982 -0.00761 3.12879 -3.13926 -0.00352 0.00735 -3.14009 3.13922 -0.00096 -0.00761 3.13540 3.09729 -0.08775 -0.00180 3.09635 -3.10309 0.02525 -0.00432 3.12403 3.12267 -0.00945 0.01830 -3.11382 -3.12113 -0.00230 -0.01816 3.10067 -0.00466 -3.13203 -3.14023 0.01559 0.00516 3.13049 -3.13781 -0.01248 -3.12691 0.00059 0.00226 3.12976 3.12673 0.00120 -0.00251 -3.12804 0.00465 3.13346 -3.09366 0.03515 0.00763 3.13820 -3.12063 0.00995 -0.00542 3.13818 3.12648 -0.01310 0.00517 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0.00002 0.00001 -0.00005 -0.00008 -0.00004 0.00005 -0.00002 0.00000 0.00000 -0.00001 -0.00005 0.00001 -0.00011 0.00000 0.00003 0.00010 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00046 -0.00047 0.00001 -0.00009 -0.00018 0.00028 -0.00003 -0.00004 0.00009 -0.00006 -0.00008 0.00001 0.00005 -0.00005 0.00005 0.00002 -0.00007 0.00006 -0.00008 0.00003 0.00007 -0.00001 -0.00006 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00001 0.00003 0.00003 -0.00006 0.00002 -0.00002 0.00001 0.00010 0.00010 -0.00020 -0.00002 -0.00003 0.00005 -0.00002 -0.00001 0.00003 0.00011 0.00005 -0.00016 0.00011 -0.00006 -0.00005 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00047 0.00059 0.00040 -0.00347 -0.00348 -0.00300 -0.00301 -0.00303 -0.00304 0.00007 -0.00006 -0.00008 -0.00021 0.00000 -0.00006 0.00014 0.00008 0.00012 -0.00003 -0.00007 -0.00001 -0.00012 0.00006 0.00005 0.00022 -0.00040 -0.00035 -0.00058 -0.00053 -0.00003 -0.00004 -0.00022 -0.00022 0.00123 0.00121 0.00116 0.00113 0.00000 -0.00005 0.00003 -0.00002 0.00008 0.00021 0.00005 0.00019 0.00004 0.00010 -0.00001 0.00004 -0.00004 0.00004 0.00001 0.00009 -0.00001 0.00002 0.00000 0.00003 -0.00002 0.00002 -0.00002 0.00001 -0.00012 -0.00006 -0.00007 -0.00001 -0.00004 -0.00008 -0.00017 -0.00022 0.00012 0.00007 0.00014 0.00009 -0.00004 0.00000 -0.00006 -0.00001 0.00000 0.00000 -0.00006 -0.00005 0.00001 0.00000 -0.00008 -0.00008 0.00002 0.00002 -0.00002 -0.00001 0.00003 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00001 3.51878 3.05858 3.05938 3.52172 1.89290 2.64887 2.63444 1.92594 2.64728 2.56242 2.68704 2.78502 2.79189 2.76321 2.69366 2.69223 2.69167 2.68870 2.68750 2.68722 2.65605 2.06657 2.66057 2.07100 2.65788 2.65349 2.66696 2.07349 2.66432 2.06864 2.06772 2.06779 2.66463 2.06821 2.66669 2.06872 2.67195 2.07018 2.67486 2.07007 2.67408 2.07070 2.67328 2.07083 2.06979 2.07054 1.88843 1.89273 1.67608 2.10455 1.93064 1.92178 1.87415 1.90287 2.16209 2.21537 1.86819 1.82659 2.10121 2.35432 1.91352 2.09224 2.27664 1.91344 2.18627 2.18346 2.06503 2.13699 2.08115 2.10014 2.11242 2.06983 2.07458 2.13677 2.07121 2.10778 2.06287 2.11252 2.10777 2.11294 2.06247 2.06746 2.05729 2.15837 2.10743 2.09068 2.08426 2.10328 2.08416 2.09567 2.05600 2.12142 2.10568 2.05527 2.12421 2.10359 2.10631 2.06796 2.10887 2.10353 2.09428 2.08515 2.09727 2.08988 2.09597 2.10258 2.08600 2.09456 2.09919 2.08940 2.09459 2.10132 2.08702 2.09478 2.08595 2.09855 2.09868 2.08464 2.09985 2.09866 1.10145 -1.20925 3.09194 -1.54952 1.60375 0.40600 -2.72391 2.77576 -0.35415 0.01700 -3.08212 3.08240 -0.01672 -0.01222 3.13541 -3.07467 0.07296 0.00911 -3.09434 0.00182 3.13739 -0.01607 3.08206 3.07380 -0.11125 -0.69451 2.40359 2.50510 -0.67999 -0.46269 2.64021 2.72612 -0.45418 3.12819 -0.01861 -0.00645 3.12993 -3.13925 -0.00357 0.00738 -3.14012 3.13930 -0.00075 -0.00756 3.13559 3.09732 -0.08765 -0.00182 3.09639 -3.10314 0.02529 -0.00431 3.12412 3.12266 -0.00943 0.01830 -3.11379 -3.12114 -0.00228 -0.01818 3.10069 -0.00478 -3.13209 -3.14030 0.01558 0.00512 3.13041 -3.13798 -0.01269 -3.12678 0.00066 0.00240 3.12985 3.12669 0.00120 -0.00257 -3.12806 0.00465 3.13346 -3.09372 0.03509 0.00764 3.13821 -3.12070 0.00987 -0.00540 3.13821 3.12647 -0.01311 0.00520 3.13473 -3.11378 0.01574 -0.00136 3.13871 -3.13012 0.00995 -0.00476 3.13836 -3.13527 0.00784 -0.00788 -3.14054 3.13169 -0.00097 0.00798 3.14064 -3.12149 0.01117 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000009 0.009123 0.001255 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.429443e-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 1 1 1 1 2 5 5 5 6 6 7 7 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 21 21 22 22 23 23 24 24 25 25 26 27 2 3 4 15 43 7 9 28 8 9 8 11 12 10 13 14 16 17 20 21 18 29 19 30 18 19 22 31 23 32 33 34 24 35 25 36 26 37 26 38 27 39 27 40 41 42 1.8618 1.6185 1.619 1.8639 1.0017 1.4018 1.394 1.0192 1.4009 1.356 1.4219 1.4738 1.4774 1.4623 1.4254 1.4246 1.4244 1.4228 1.4222 1.422 1.4055 1.0936 1.408 1.0959 1.4065 1.4041 1.4113 1.0972 1.4099 1.0947 1.0942 1.0942 1.4101 1.0944 1.4112 1.0947 1.4139 1.0955 1.4155 1.0954 1.4151 1.0958 1.4146 1.0958 1.0953 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 7 7 9 8 5 5 8 6 6 7 5 5 6 9 9 13 7 7 16 8 8 20 10 10 18 10 10 19 1 1 18 11 11 22 11 11 23 13 13 15 14 14 15 12 12 24 12 12 25 16 16 26 17 17 26 20 20 27 21 21 27 22 22 23 24 24 25 1 1 1 1 1 1 2 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 3 4 15 4 15 15 43 9 28 28 9 8 11 11 7 12 12 6 10 10 13 14 14 16 17 17 20 21 21 18 29 29 19 30 30 18 19 19 22 31 31 23 32 32 15 33 33 15 34 34 24 35 35 25 36 36 26 37 37 26 38 38 27 39 39 27 40 40 23 41 41 25 42 42 108.1723 108.4725 96.0316 120.5869 110.6281 110.0939 107.3827 109.0288 123.8734 126.9351 107.0436 104.6556 120.3878 134.8953 109.6337 119.8755 130.4458 109.6288 125.2688 125.1014 118.3136 122.441 119.2447 120.3297 121.0337 118.5908 118.8648 122.4283 118.6708 120.7654 118.192 121.0417 120.7652 121.0639 118.1708 118.451 117.8683 123.677 120.7479 119.7891 119.4167 120.5104 119.414 120.0712 117.7939 121.5454 120.6556 117.7522 121.7116 120.5296 120.6827 118.4862 120.8288 120.5243 119.9937 119.4693 120.1649 119.741 120.09 120.4692 119.5184 120.0094 120.2752 119.7139 120.0108 120.3964 119.5779 120.0221 119.5153 120.2387 120.246 119.4407 120.3126 120.2447 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 15 2 2 3 3 4 4 9 9 28 28 7 7 28 28 9 9 8 8 5 5 11 11 5 5 8 8 6 6 7 7 5 5 6 6 9 9 14 14 9 9 13 13 7 7 17 17 7 7 16 16 8 8 21 21 8 8 20 20 10 10 29 29 10 10 30 30 1 1 19 19 1 1 18 18 11 11 31 31 11 11 32 32 12 12 35 35 12 12 36 36 16 16 37 37 17 17 38 38 20 20 39 39 21 21 40 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 2 2 2 15 15 15 15 15 15 7 7 7 7 9 9 9 9 8 8 9 9 8 8 8 8 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 43 43 43 18 19 18 19 18 19 8 11 8 11 6 10 6 10 7 12 5 10 6 12 6 12 16 17 16 17 20 21 20 21 13 14 13 14 18 29 18 29 19 30 19 30 22 31 22 31 23 32 23 32 24 35 24 35 25 36 25 36 15 33 15 33 15 34 15 34 13 33 13 33 14 34 14 34 26 37 26 37 26 38 26 38 27 39 27 39 27 40 27 40 23 41 23 41 22 41 22 41 25 42 25 42 24 42 24 63.0816 -69.3186 177.1321 -88.5824 92.0876 23.4339 -155.8961 159.2128 -20.1172 0.9702 -176.5889 176.6128 -0.9464 -0.7002 179.6493 -176.1737 4.1759 0.5154 -177.2907 0.1086 179.7598 -0.9142 176.5859 176.1131 -6.3868 -39.7694 137.7351 143.565 -38.9305 -26.5081 151.2748 156.2074 -26.0096 179.1616 -1.1357 -0.436 179.2667 -179.8662 -0.2016 0.4213 -179.9141 179.864 -0.055 -0.4359 179.6451 177.4614 -5.0276 -0.1033 177.4077 -177.7942 1.4467 -0.2473 178.9937 178.9156 -0.5417 1.0483 -178.4089 -178.8274 -0.1316 -1.0403 177.6555 -0.267 -179.452 -179.922 0.893 0.2955 179.3639 -179.7832 -0.7149 -179.1586 0.034 0.1297 179.3223 179.1484 0.0685 -0.1437 -179.2236 0.2666 179.534 -177.2535 2.0139 0.4373 179.8058 -178.7987 0.5698 -0.3103 179.8047 179.1342 -0.7508 0.2964 179.6056 -178.4063 0.9029 -0.079 179.8349 -179.3438 0.57 -0.2715 179.8147 -179.6369 0.4493 -0.4513 -179.9388 179.4335 -0.0541 0.4582 179.9461 -178.8479 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 360.30129999999974 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3.689276 3.637080 1.462271 0.000000 9.529654 9.932273 10.414987 9.955397 2.495387 3.765764 1.473764 2.674319 3.669762 5.002542 0.000000 9.442857 9.806606 9.866087 10.353224 3.691594 2.491423 2.632550 1.477433 3.614187 4.957997 3.423642 0.000000 4.124114 4.687421 4.550337 5.240417 3.793353 2.921716 4.732957 4.289306 2.479386 1.425442 6.148229 5.362016 0.000000 4.118768 4.712035 5.240724 4.516580 3.032204 3.792235 4.400952 4.726937 2.530385 1.424643 5.475998 6.144248 2.458800 0.000000 1.863928 2.769475 2.866938 2.858125 5.205424 5.131050 6.457514 6.388608 4.252251 2.790597 7.699744 7.621263 2.407764 2.407289 0.000000 9.765805 10.027855 10.827103 10.046676 3.018386 4.747413 2.514145 3.838919 4.353631 5.494619 1.424380 4.675657 6.771701 5.664106 8.005043 0.000000 10.648364 11.170784 11.431520 11.074476 3.692629 4.558223 2.521584 3.301533 4.717615 6.093703 1.422798 3.564907 7.140106 6.652902 8.814006 2.448037 0.000000 2.819619 3.506410 3.165793 4.111679 4.991901 4.327241 6.055007 5.690297 3.778815 2.461129 7.429052 6.759572 1.405549 2.840644 1.406472 7.942207 8.458201 0.000000 2.809360 3.537303 4.101045 3.126181 4.438905 4.963349 5.799476 6.031772 3.814866 2.462532 6.881008 7.402277 2.841455 1.407970 1.404114 7.016368 8.050295 2.477871 0.000000 9.529038 9.972766 9.717893 10.567308 4.673029 2.916987 3.835946 2.496798 4.232663 5.363691 4.750746 1.422164 5.417839 6.687709 7.793596 6.048686 4.767570 6.745383 7.811684 0.000000 10.672808 10.922636 11.177297 11.543437 4.486081 3.755514 3.205920 2.541291 4.719147 6.121844 3.443281 1.422017 6.639333 7.202953 8.835692 4.549083 3.328309 8.037036 8.514313 2.446471 0.000000 11.036560 11.308692 12.140004 11.209225 4.383057 6.096448 3.811154 5.084669 5.737752 6.860439 2.464980 5.725592 8.159531 6.933744 9.311245 1.411299 2.827040 9.311975 8.252559 7.104031 5.351666 0.000000 11.823966 12.331622 12.681567 12.138957 4.869658 5.947693 3.812664 4.688826 6.016483 7.347433 2.459488 4.857056 8.466163 7.761363 10.014293 2.820475 1.409907 9.754492 9.146995 6.047781 4.356054 2.444345 0.000000 10.800987 11.199820 10.893021 11.897235 6.019544 4.307194 5.061805 3.799055 5.631285 6.747144 5.770743 2.461189 6.709266 8.086137 9.107236 7.059516 5.558167 7.992789 9.189626 1.410072 2.824256 7.979500 6.684888 0.000000 11.821676 12.052870 12.211762 12.771711 5.876006 4.913238 4.603332 3.828158 6.005291 7.363840 4.754019 2.460064 7.728422 8.517152 10.012965 5.827927 4.387840 9.108340 9.793702 2.821342 1.411159 6.470925 5.206367 2.443666 0.000000 12.007394 12.401577 13.013444 12.206740 5.155642 6.608554 4.323128 5.435744 6.452160 7.685377 2.850029 5.806313 8.922364 7.890211 10.243803 2.448762 2.452620 10.143225 9.243359 7.109277 5.275503 1.413944 1.415478 7.821475 6.204134 0.000000 11.888599 12.188674 12.091194 12.941717 6.533482 5.143458 5.379777 4.325959 6.394888 7.640965 5.778446 2.849198 7.767490 8.913341 10.142772 6.972583 5.403942 9.097733 10.103055 2.450028 2.452091 7.710933 6.323995 1.415066 1.414643 7.430196 0.000000 6.986986 7.443911 8.041470 7.274641 1.019166 3.229926 2.143864 3.218591 2.165542 2.876821 2.748438 4.646982 4.271469 2.868527 5.234822 2.843957 3.993351 5.293584 4.236319 5.670081 5.325591 4.106234 4.970169 7.005822 6.730739 5.023080 7.468401 0.000000 5.000281 5.486772 5.173936 6.224249 4.049376 2.544766 4.697854 3.939780 2.655409 2.168100 6.166254 4.769432 1.093574 3.439454 3.413161 6.957996 7.035856 2.180984 3.934664 4.609262 6.089450 8.351986 8.415066 5.822046 7.050901 9.004305 6.945939 4.732502 0.000000 4.963425 5.497450 6.196189 5.088116 2.749073 4.144521 4.145363 4.794375 2.790214 2.200432 4.977078 6.266015 3.461318 1.095924 3.395662 4.960691 6.187659 3.936418 2.154149 7.001067 7.183158 6.137887 7.165092 8.402993 8.555606 7.150188 9.102552 2.234124 4.354737 0.000000 9.102347 9.228369 10.250668 9.367312 2.803375 4.682747 2.734199 4.029943 4.085843 5.045761 2.187630 5.042713 6.351796 5.071506 7.393635 1.097245 3.445135 7.430238 6.363711 6.391565 5.049735 2.171835 3.917024 7.484853 6.379010 3.438238 7.486897 2.468635 6.646964 4.335577 0.000000 10.692167 11.306188 11.331618 11.208447 3.968734 4.329066 2.737862 3.071133 4.733554 6.127541 2.180025 3.048121 7.015115 6.856565 8.855381 3.440759 1.094678 8.361655 8.230415 4.043285 2.943205 3.921616 2.175517 4.753038 3.861571 3.443659 4.680504 4.454856 6.778999 6.537936 4.351964 0.000000 2.936412 3.557986 2.728489 4.429804 5.952602 4.991471 6.918098 6.388808 4.664856 3.461587 8.334216 7.307891 2.186780 3.934506 2.178240 8.919534 9.308615 1.094181 3.460448 7.103870 8.614829 10.303177 10.640466 8.249341 9.580151 11.096694 9.426675 6.329349 2.541957 5.030115 8.430748 9.129950 0.000000 2.917747 3.610927 4.400133 2.663385 5.127359 5.941014 6.523507 6.917668 4.716825 3.463847 7.463919 8.330332 3.935294 2.190744 2.174812 7.434332 8.651412 3.459951 1.094224 8.815877 9.386126 8.574191 9.648016 10.205804 10.702240 9.619705 11.079705 4.731375 5.028653 2.500806 6.728698 8.918937 4.348774 0.000000 8.707997 9.253312 8.790716 9.782933 4.588536 2.574745 4.047234 2.678052 3.875653 4.796575 5.171237 2.169121 4.657505 6.165094 7.033054 6.460147 5.321953 5.921233 7.178409 1.094447 3.432122 7.611647 6.670813 2.183546 3.915597 7.707978 3.446626 5.582469 3.788749 6.610533 6.707944 4.603537 6.207931 8.212806 0.000000 10.826409 11.008384 11.477553 11.596304 4.274957 4.088838 2.952110 2.777670 4.793555 6.223044 2.820820 2.185626 6.932227 7.144837 8.974905 3.714579 2.802620 8.318960 8.500548 3.442527 1.094722 4.414956 3.673741 3.918630 2.170199 4.402329 3.439058 4.975262 6.529080 6.975202 4.246418 2.780810 8.995394 9.289745 4.339855 0.000000 11.372228 11.546239 12.574028 11.449636 5.064313 6.911548 4.686305 5.992107 6.427925 7.428143 3.454044 6.693792 8.767611 7.336956 9.718669 2.173895 3.922501 9.840733 8.582369 8.090496 6.299621 1.095494 3.439345 8.977970 7.407183 2.180028 8.683670 4.637018 9.046723 6.459271 2.493902 5.017097 10.860551 8.791225 8.582406 5.314483 0.000000 12.698462 13.277030 13.487907 13.021691 5.799923 6.678656 4.689475 5.390495 6.865644 8.213085 3.447851 5.340969 9.269376 8.683410 10.888131 3.915895 2.170195 10.574066 10.062674 6.389170 4.752862 3.438521 1.095437 6.851512 5.360020 2.180498 6.396670 5.950663 9.150504 8.121324 5.012440 2.498174 11.423170 10.582256 7.057614 4.203802 4.347298 0.000000 11.040468 11.487433 10.971934 12.203346 6.836589 4.952760 5.987166 4.668683 6.294195 7.271141 6.775548 3.450533 7.042038 8.650942 9.434990 8.088480 6.548929 8.234376 9.658345 2.172730 3.920010 9.030973 7.680179 1.095772 3.438503 8.855937 2.180419 7.833959 6.073023 9.066867 8.492899 5.683989 8.357525 10.704095 2.514148 5.014330 10.038367 7.792911 0.000000 12.763681 12.928900 13.210921 13.684035 6.610532 5.869976 5.288539 4.710532 6.880797 8.265960 5.185681 3.448992 8.702335 9.356620 10.944495 6.099192 4.714055 10.084463 10.660682 3.917095 2.172297 6.542500 5.269095 3.438659 1.095842 6.174226 2.180217 7.392576 8.061427 9.316536 6.697084 4.323536 10.583192 11.532985 5.011254 2.490676 7.416413 5.329174 4.347187 0.000000 13.000996 13.391698 14.038602 13.134853 6.223241 7.702386 5.418356 6.517015 7.535159 8.745024 3.945316 6.817395 10.000134 8.887671 11.261205 3.442017 3.444612 11.204677 10.218424 8.099365 6.187137 2.181452 2.182912 8.728707 6.993093 1.095289 8.239760 6.029457 10.096866 8.098687 4.342293 4.347660 12.169409 10.537270 8.733719 5.299453 2.514790 2.515076 9.758317 6.836734 0.000000 12.874100 13.155117 13.012674 13.964755 7.627745 6.210344 6.459558 5.421589 7.478213 8.701313 6.785099 3.944881 8.764317 9.990523 11.155147 7.951016 6.313150 10.067990 11.161752 3.443580 3.444863 8.603776 7.113783 2.183582 2.182474 8.232740 1.095684 8.558154 7.898508 10.195373 8.493899 5.574046 10.336266 12.149613 4.354909 4.342355 9.564539 7.070027 2.516144 2.514842 8.968286 0.000000 2.363064 1.001656 3.009037 3.063587 8.478970 8.376460 9.727504 9.640338 7.587073 6.190854 10.927772 10.783846 5.629921 5.671885 3.666629 11.001694 12.167913 4.387851 4.439679 10.913395 11.905019 12.268607 13.322597 12.119489 13.019030 13.375886 13.126861 8.418930 6.392014 6.427696 10.186045 12.302095 4.291423 4.383503 10.171888 11.999052 12.477807 14.269376 12.369838 13.897430 14.357118 14.078572 0.000000 0.3081039 0.0701102 0.0588101 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= 287 287 287 288 288 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 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= 19701 NPrTT= 101190 LenC2= 15162 LenP2D= 46574. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 6.01D-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= 286 287 288 288 288 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1540.60198309862 -1540.83903986633 -0.237056767711 -1541.09468516639 -0.255645300062 -1539.46049939191 1.634185774483 -1541.09796925494 -1.637469863032 -1541.24789462744 -0.149925372503 -1541.27933410434 -0.031439476900 -1541.28502083542 -0.005686731082 -1541.28542530679 -0.000404471364 -1541.28543560459 -0.000010297802 -1541.28543927544 -0.000003670856 -1541.28499143202 0.000447843421 -1541.28501464487 -0.000023212845 -1541.28501244510 0.000002199772 -1541.28501490426 -0.000002459165 -1541.28501497790 -0.000000073642 -1541.28501497912 -0.000000001215 -1541.28501497961 -0.000000000494 -1541.28501497973 -0.000000000114 -1541.28501497969 0.000000000036 -1541.28501498 20 1.536906227938e+03 -8.305993558095e+03 2.879142706720e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310656 IEndB= 310656 NGot= 939524096 MDV= 939326491 LenX= 939326491 LenY= 939229950 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. -2.46601953e+00 1.29552596e+00 7.45408185e-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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.072134859 0.020830501 0.077875107 -0.021643127 0.030936179 0.051783620 0.067121714 -0.183996417 -0.016134739 0.068780603 0.140196138 -0.119401976 -0.004124995 -0.029222323 -0.003620328 0.008783755 0.002376845 0.000630817 0.005204915 -0.000384263 0.000321815 0.008681018 0.006663706 -0.001322140 -0.005338378 0.002629454 0.000604381 -0.020586465 0.000736440 0.000942568 0.007648277 -0.005855929 -0.001789868 0.007239697 0.006772394 0.001173530 0.000196028 -0.010314791 -0.000245537 0.003641608 0.002796284 0.000545549 -0.058283703 0.001427198 -0.000413979 0.003955811 0.003573639 0.003610326 -0.003338539 -0.003758109 -0.006931028 0.005664700 -0.014861026 0.005248867 0.006950819 0.016423131 -0.003679265 0.007459804 -0.002949432 -0.004195445 -0.003410228 0.004287962 0.004538822 0.000551278 0.007672037 0.008518278 -0.007443537 -0.001682843 -0.007735217 0.001888214 -0.007686808 -0.006007811 -0.007802514 0.002798932 0.005700783 -0.008569030 0.007741836 0.001550584 -0.008801282 -0.006974111 -0.001099493 0.004124744 0.012946653 0.002049703 -0.000504494 0.001959909 -0.000323491 -0.001966885 0.004045923 -0.001829902 0.003851881 -0.000807641 0.003793828 0.000758973 -0.001132103 -0.001754435 0.000799463 0.001633438 -0.000321894 0.000911339 -0.001688536 0.000135745 0.002408211 0.000981689 -0.000560076 -0.000078872 0.001769308 0.002428774 -0.000199128 0.002668493 0.003307117 -0.002746777 0.000062722 -0.002731947 0.000249767 -0.003654050 -0.002951670 -0.003958065 0.000569801 0.002825085 -0.003320995 0.002865509 0.000509273 -0.004067266 -0.003304627 -0.000386981 0.021446524 -0.009093113 0.005342649 0.183996417 0.027969533 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1541.36828038435 -1541.36824683644 0.000033547913 -1541.36824493343 0.000001903008 -1541.36824381926 0.000001114172 -1541.36825159123 -0.000007771974 -1541.36822686390 0.000024727328 -1541.36825552422 -0.000028660323 -1541.36825680528 -0.000001281056 -1541.36825681081 -0.000000005530 -1541.36825681168 -0.000000000866 -1541.36825681187 -0.000000000198 -1541.36825681187 0.000000000002 -1541.36825681 12 1.534724826479e+03 -8.204670028754e+03 2.830132944314e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310656 IEndB= 310656 NGot= 939524096 MDV= 939326491 LenX= 939326491 LenY= 939229950 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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.321382 -18.802541 -18.785252 -18.785151 -14.077991 -14.005814 -9.985830 -9.974114 -9.967704 -9.959033 -9.949933 -9.948057 -9.946566 -9.946402 -9.946153 -9.935453 -9.930449 -9.927929 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0.120314 0.123452 0.128593 0.131252 0.134428 0.135944 0.139695 0.144261 0.148668 0.150002 0.159829 0.168471 0.168685 0.180245 0.188304 0.190667 0.203590 0.206093 0.208831 0.214643 0.230893 0.232533 0.236939 0.243222 0.249225 0.253577 0.259077 0.264067 0.266906 0.274884 0.281653 0.285195 0.291356 0.297829 0.302030 0.307646 0.312754 0.314109 0.320188 0.325535 0.325909 0.331132 0.335432 0.342247 0.350025 0.353978 0.354173 0.357512 0.359935 0.364321 0.369494 0.372266 0.375986 0.378702 0.382998 0.385045 0.386672 0.388981 0.396133 0.402663 0.409573 0.414852 0.416096 0.418829 0.422697 0.424322 0.434865 0.439995 0.440704 0.454441 0.459205 0.463787 0.475863 0.479132 0.486121 0.496865 0.505774 0.507356 0.512388 0.523938 0.528214 0.546099 0.554139 0.565442 0.586115 0.587908 0.590592 0.592421 0.600618 0.603440 0.608623 0.613397 0.619068 0.628446 0.634976 0.640775 0.651033 0.655108 0.666165 0.673181 0.681019 0.686521 0.700983 0.707781 0.718991 0.722537 0.738863 0.740850 0.759290 0.784256 0.790188 0.798095 0.804145 0.822715 0.825482 0.842596 0.858316 0.863757 0.883141 0.895250 0.907613 0.917200 0.923303 0.927296 0.931500 0.948443 0.957667 0.963163 0.986099 0.989953 1.011765 1.019890 1.032379 1.037577 1.059950 1.069267 1.073712 1.095811 1.110420 1.128340 1.147797 1.164426 1.177495 1.190180 1.214267 1.236907 1.253292 1.266533 1.284858 1.295112 1.326119 1.337861 1.355123 1.390105 1.405536 1.443159 1.481928 1.498916 1.566923 1.588758 5.007285 5.046901 5.079766 7.314309 22.250697 22.344439 22.413516 22.473319 22.493852 22.532991 22.540804 22.555689 22.569789 22.574268 22.595256 22.639797 22.658693 22.667011 22.687031 22.691037 22.694648 22.738280 22.753731 22.757726 22.780114 31.459777 31.581846 41.353132 41.407724 41.447535 191.548177 121.098357 29.119382 29.118434 29.118419 22.043783 22.045774 15.953851 15.952900 15.953824 15.953805 15.954284 15.953178 15.954414 15.954273 15.953976 15.953947 15.954515 15.955770 15.955881 15.955023 15.955098 15.953735 15.955410 15.955647 15.954773 15.955737 15.954260 18.407956 17.470620 17.476608 17.477050 2.581711 1.795512 2.775728 2.868540 1.969458 1.574024 1.529016 1.530532 1.697362 1.740031 1.628593 1.635516 1.672856 1.645342 1.901323 2.171350 1.643222 1.676692 1.617933 1.629269 1.521295 1.549518 1.547196 1.421116 1.381137 1.562101 1.750811 1.874953 1.199079 1.572352 1.524886 1.531175 1.280668 1.359808 1.411947 1.848072 1.523853 1.648027 1.363411 1.201188 1.477939 1.543262 1.408348 1.568081 1.062656 1.971913 1.023388 1.382604 1.158948 1.315622 1.340097 1.456521 1.359532 1.298441 2.174466 1.459789 2.200703 2.051617 1.395480 2.146189 1.428803 1.135012 2.476004 1.797260 1.381532 1.203529 1.367388 3.104177 2.113814 1.557338 1.438976 1.371413 2.607719 1.610151 1.429896 2.543518 2.180226 2.952185 1.769570 1.627699 1.484995 1.723074 1.219789 1.856474 1.231997 1.212922 1.691541 1.173489 1.264672 1.210956 1.183001 1.242915 1.360279 1.595206 1.285943 1.582934 1.326883 1.452261 1.457388 1.621394 1.290787 1.306023 1.338619 1.103207 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2.946019 2.905499 2.950163 2.892793 3.003743 3.048214 2.930029 2.986940 3.034892 2.928542 2.734037 2.610644 2.619718 2.600543 3.038095 2.954967 2.625027 2.722737 2.739935 2.910808 3.001060 2.843149 4.573538 2.760859 2.773120 3.796762 4.057189 3.552305 3.032092 2.939904 2.918979 4.250972 4.784533 13.805671 13.879018 13.877661 29.718366 57.410311 57.409435 57.405556 57.413911 57.411062 57.406069 57.406933 57.405864 57.404012 57.405479 57.402017 57.403070 57.396729 57.395984 57.397433 57.396073 57.398215 57.393951 57.382668 57.379645 57.380396 80.071190 80.069853 105.861230 105.855814 105.853055 495.333114 1.534724826479D+03 PT11292.800S 2018-04-13T06:02:45.000+02:00 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 N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 1.146274 -0.630034 -0.549502 -0.523113 -0.467456 -0.089864 0.188971 -0.014316 0.057528 0.390572 0.301023 0.334027 -0.369534 -0.375519 -0.120222 -0.437073 -0.397373 -0.242055 -0.227651 -0.411068 -0.393861 -0.227645 -0.224870 -0.238092 -0.244499 -0.243042 -0.249556 0.324596 0.285905 0.236319 0.252816 0.270664 0.278251 0.276376 0.264856 0.259843 0.235093 0.237689 0.231410 0.231666 0.238085 0.232778 0.401602 0.00000 -14.00581 -9.98583 -9.97411 -9.96770 -9.95903 -9.94993 -9.94806 -9.94657 -9.94640 -9.94615 -9.93545 -9.93045 -9.92793 -9.92618 -9.92582 -9.92551 -9.92379 -9.90963 -9.90923 -9.90903 -9.90816 -9.90483 -7.91191 -5.93150 -5.93055 -5.92906 -1.00392 -0.96042 -0.91791 -0.90099 -0.82985 -0.82299 -0.79978 -0.77972 -0.75502 -0.72460 -0.71612 -0.69679 -0.69497 -0.67685 -0.67530 -0.64564 -0.60029 -0.59249 -0.57996 -0.57653 -0.56497 -0.54940 -0.54474 -0.52245 -0.51641 -0.49623 -0.48059 -0.47186 -0.46293 -0.45164 -0.44529 -0.43320 -0.42866 -0.42323 -0.41626 -0.41288 -0.40924 -0.40709 -0.40183 -0.39373 -0.38976 -0.38139 -0.37567 -0.37298 -0.36484 -0.35972 -0.34726 -0.34062 -0.33511 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EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C21H16N2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 360.30129999999974 0 1 AuxInfo=1/0/N:26,27,22,23,24,25,16,17,20,21,13,14,18,19,11,12,10,15,7,8,9,5,6,2,3,4,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,25.1,26.1/rA:43SOO1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s5;s6s7;s5s6;s9;s7;s8;s10;s10;s1;s11;s11;s13s15;s14s15;s12;s12;s16;s17;s20;s21;s22s23;s24s25;s5;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29630.inp" -scrdir="/scratch/" chk=000289709-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 000289709 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000169 0.000046 0.081303 0.026410 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.726195e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2298.4439497835 310 724 310 98 98 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 0 360.30129999999974 AuxInfo=1/0/N:26,27,22,23,24,25,16,17,20,21,13,14,18,19,11,12,10,15,7,8,9,5,6,2,3,4,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,25.1,26.1/rA:43SOO1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s5;s6s7;s5s6;s9;s7;s8;s10;s10;s1;s11;s11;s13s15;s14s15;s12;s12;s16;s17;s20;s21;s22s23;s24s25;s5;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.861842 0.000000 1.618488 2.822331 0.000000 1.618994 2.828031 2.811995 0.000000 7.039433 7.483229 7.940621 7.536543 0.000000 6.958986 7.395217 7.453644 7.869771 2.247676 0.000000 8.314119 8.726453 9.105255 8.891425 1.401761 2.307143 0.000000 8.241812 8.647423 8.813172 9.044695 2.235030 1.400882 1.421914 0.000000 6.116062 6.590432 6.844835 6.846579 1.394048 1.355978 2.276523 2.216907 0.000000 4.654447 5.202422 5.439607 5.421646 2.536866 2.501447 3.689275 3.637080 1.462271 0.000000 9.529653 9.932272 10.414986 9.955397 2.495387 3.765763 1.473764 2.674319 3.669762 5.002542 0.000000 9.442857 9.806606 9.866087 10.353224 3.691594 2.491423 2.632550 1.477432 3.614187 4.957996 3.423641 0.000000 4.124114 4.687421 4.550337 5.240418 3.793353 2.921716 4.732957 4.289306 2.479386 1.425442 6.148229 5.362016 0.000000 4.118769 4.712036 5.240724 4.516581 3.032203 3.792234 4.400951 4.726937 2.530385 1.424644 5.475998 6.144248 2.458801 0.000000 1.863928 2.769475 2.866938 2.858125 5.205423 5.131050 6.457514 6.388608 4.252251 2.790597 7.699743 7.621263 2.407764 2.407289 0.000000 9.765805 10.027854 10.827102 10.046676 3.018386 4.747412 2.514145 3.838919 4.353631 5.494619 1.424379 4.675657 6.771701 5.664105 8.005042 0.000000 10.648363 11.170784 11.431520 11.074477 3.692629 4.558223 2.521584 3.301533 4.717616 6.093702 1.422799 3.564906 7.140106 6.652901 8.814006 2.448037 0.000000 2.819619 3.506410 3.165793 4.111679 4.991901 4.327240 6.055007 5.690297 3.778814 2.461129 7.429052 6.759572 1.405549 2.840644 1.406473 7.942207 8.458201 0.000000 2.809360 3.537304 4.101045 3.126181 4.438905 4.963349 5.799475 6.031772 3.814865 2.462532 6.881008 7.402276 2.841455 1.407970 1.404113 7.016367 8.050295 2.477872 0.000000 9.529038 9.972765 9.717893 10.567309 4.673029 2.916988 3.835946 2.496797 4.232663 5.363690 4.750745 1.422164 5.417839 6.687709 7.793596 6.048685 4.767570 6.745383 7.811683 0.000000 10.672807 10.922635 11.177297 11.543437 4.486081 3.755514 3.205920 2.541291 4.719147 6.121843 3.443281 1.422016 6.639333 7.202952 8.835692 4.549083 3.328309 8.037035 8.514312 2.446471 0.000000 11.036561 11.308692 12.140005 11.209226 4.383058 6.096448 3.811155 5.084669 5.737753 6.860439 2.464980 5.725592 8.159532 6.933744 9.311246 1.411300 2.827041 9.311976 8.252560 7.104031 5.351667 0.000000 11.823967 12.331622 12.681568 12.138958 4.869659 5.947694 3.812665 4.688827 6.016484 7.347434 2.459489 4.857057 8.466163 7.761363 10.014294 2.820476 1.409908 9.754493 9.146995 6.047782 4.356055 2.444345 0.000000 10.800987 11.199819 10.893021 11.897235 6.019544 4.307194 5.061805 3.799054 5.631285 6.747144 5.770743 2.461189 6.709266 8.086136 9.107236 7.059516 5.558166 7.992789 9.189626 1.410072 2.824255 7.979500 6.684888 0.000000 11.821677 12.052870 12.211762 12.771711 5.876007 4.913239 4.603333 3.828158 6.005292 7.363840 4.754019 2.460064 7.728422 8.517152 10.012966 5.827927 4.387840 9.108340 9.793702 2.821342 1.411160 6.470925 5.206367 2.443666 0.000000 12.007394 12.401577 13.013444 12.206740 5.155642 6.608554 4.323128 5.435743 6.452160 7.685377 2.850029 5.806312 8.922364 7.890210 10.243803 2.448763 2.452621 10.143225 9.243358 7.109277 5.275503 1.413943 1.415478 7.821475 6.204133 0.000000 11.888599 12.188674 12.091194 12.941717 6.533483 5.143459 5.379778 4.325959 6.394889 7.640965 5.778446 2.849199 7.767490 8.913341 10.142773 6.972583 5.403942 9.097733 10.103055 2.450029 2.452091 7.710933 6.323995 1.415066 1.414644 7.430196 0.000000 6.986986 7.443911 8.041470 7.274641 1.019166 3.229925 2.143863 3.218591 2.165543 2.876821 2.748437 4.646982 4.271469 2.868526 5.234822 2.843957 3.993351 5.293584 4.236319 5.670081 5.325590 4.106234 4.970169 7.005822 6.730739 5.023080 7.468401 0.000000 5.000281 5.486771 5.173935 6.224249 4.049376 2.544766 4.697854 3.939780 2.655408 2.168099 6.166254 4.769432 1.093574 3.439455 3.413161 6.957995 7.035856 2.180984 3.934664 4.609262 6.089450 8.351987 8.415067 5.822046 7.050902 9.004305 6.945939 4.732502 0.000000 4.963426 5.497450 6.196190 5.088117 2.749072 4.144520 4.145362 4.794375 2.790214 2.200433 4.977077 6.266014 3.461319 1.095924 3.395662 4.960690 6.187659 3.936419 2.154149 7.001067 7.183157 6.137887 7.165093 8.402993 8.555606 7.150188 9.102552 2.234124 4.354738 0.000000 9.102347 9.228369 10.250668 9.367313 2.803375 4.682747 2.734199 4.029944 4.085843 5.045761 2.187629 5.042713 6.351796 5.071506 7.393635 1.097245 3.445135 7.430239 6.363711 6.391565 5.049735 2.171835 3.917024 7.484853 6.379010 3.438237 7.486898 2.468634 6.646964 4.335576 0.000000 10.692167 11.306188 11.331618 11.208448 3.968734 4.329066 2.737863 3.071133 4.733554 6.127541 2.180026 3.048121 7.015115 6.856565 8.855381 3.440759 1.094677 8.361655 8.230415 4.043285 2.943206 3.921616 2.175517 4.753038 3.861572 3.443659 4.680505 4.454856 6.778999 6.537936 4.351963 0.000000 2.936412 3.557986 2.728488 4.429804 5.952602 4.991471 6.918098 6.388809 4.664856 3.461587 8.334216 7.307891 2.186780 3.934507 2.178241 8.919534 9.308615 1.094181 3.460448 7.103870 8.614828 10.303178 10.640467 8.249341 9.580151 11.096694 9.426675 6.329350 2.541957 5.030115 8.430748 9.129950 0.000000 2.917747 3.610927 4.400132 2.663385 5.127358 5.941014 6.523506 6.917668 4.716825 3.463847 7.463918 8.330331 3.935294 2.190744 2.174811 7.434332 8.651412 3.459951 1.094224 8.815877 9.386126 8.574192 9.648017 10.205804 10.702240 9.619705 11.079705 4.731375 5.028653 2.500806 6.728698 8.918938 4.348774 0.000000 8.707997 9.253312 8.790716 9.782934 4.588536 2.574745 4.047234 2.678052 3.875653 4.796575 5.171237 2.169121 4.657505 6.165094 7.033054 6.460147 5.321952 5.921233 7.178408 1.094447 3.432121 7.611647 6.670813 2.183546 3.915597 7.707978 3.446626 5.582469 3.788749 6.610533 6.707943 4.603536 6.207932 8.212806 0.000000 10.826408 11.008384 11.477552 11.596304 4.274957 4.088838 2.952110 2.777669 4.793555 6.223043 2.820821 2.185626 6.932226 7.144836 8.974905 3.714580 2.802620 8.318959 8.500547 3.442526 1.094721 4.414957 3.673742 3.918629 2.170199 4.402329 3.439058 4.975262 6.529080 6.975201 4.246418 2.780811 8.995393 9.289745 4.339854 0.000000 11.372228 11.546239 12.574028 11.449636 5.064314 6.911548 4.686305 5.992107 6.427926 7.428143 3.454044 6.693792 8.767611 7.336955 9.718669 2.173896 3.922502 9.840733 8.582369 8.090496 6.299622 1.095494 3.439345 8.977970 7.407183 2.180028 8.683671 4.637018 9.046723 6.459270 2.493902 5.017097 10.860552 8.791225 8.582406 5.314484 0.000000 12.698462 13.277031 13.487907 13.021692 5.799923 6.678657 4.689476 5.390496 6.865645 8.213086 3.447852 5.340969 9.269376 8.683410 10.888132 3.915896 2.170195 10.574067 10.062674 6.389170 4.752863 3.438521 1.095437 6.851512 5.360021 2.180498 6.396670 5.950664 9.150505 8.121324 5.012440 2.498174 11.423171 10.582256 7.057613 4.203803 4.347299 0.000000 11.040468 11.487432 10.971933 12.203346 6.836589 4.952761 5.987167 4.668683 6.294195 7.271141 6.775548 3.450534 7.042037 8.650941 9.434990 8.088480 6.548929 8.234375 9.658344 2.172730 3.920010 9.030973 7.680179 1.095773 3.438504 8.855937 2.180419 7.833959 6.073023 9.066867 8.492899 5.683990 8.357525 10.704095 2.514148 5.014330 10.038368 7.792912 0.000000 12.763680 12.928900 13.210920 13.684035 6.610532 5.869977 5.288540 4.710532 6.880798 8.265959 5.185682 3.448992 8.702335 9.356620 10.944495 6.099192 4.714055 10.084462 10.660681 3.917095 2.172298 6.542501 5.269096 3.438658 1.095841 6.174226 2.180216 7.392576 8.061427 9.316536 6.697084 4.323537 10.583193 11.532985 5.011254 2.490676 7.416414 5.329175 4.347187 0.000000 13.000996 13.391698 14.038602 13.134854 6.223241 7.702386 5.418356 6.517015 7.535159 8.745024 3.945316 6.817394 10.000135 8.887671 11.261205 3.442018 3.444612 11.204678 10.218424 8.099365 6.187137 2.181452 2.182912 8.728706 6.993093 1.095289 8.239759 6.029457 10.096866 8.098687 4.342293 4.347660 12.169410 10.537270 8.733718 5.299453 2.514790 2.515077 9.758317 6.836734 0.000000 12.874101 13.155118 13.012674 13.964756 7.627746 6.210345 6.459559 5.421589 7.478214 8.701313 6.785100 3.944882 8.764317 9.990523 11.155147 7.951017 6.313150 10.067991 11.161752 3.443580 3.444864 8.603777 7.113784 2.183582 2.182474 8.232740 1.095684 8.558154 7.898509 10.195373 8.493899 5.574046 10.336266 12.149613 4.354910 4.342355 9.564540 7.070027 2.516145 2.514842 8.968286 0.000000 2.363064 1.001657 3.009036 3.063587 8.478970 8.376460 9.727504 9.640339 7.587073 6.190854 10.927772 10.783846 5.629921 5.671885 3.666629 11.001693 12.167913 4.387851 4.439680 10.913395 11.905019 12.268608 13.322597 12.119489 13.019031 13.375886 13.126861 8.418930 6.392014 6.427696 10.186045 12.302096 4.291424 4.383503 10.171888 11.999051 12.477807 14.269376 12.369837 13.897430 14.357118 14.078572 0.000000 C21H16N2O3S 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 0 360.30129999999974 AuxInfo=1/0/N:26,27,22,23,24,25,16,17,20,21,13,14,18,19,11,12,10,15,7,8,9,5,6,2,3,4,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,25.1,26.1/rA:43SOO1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s5;s6s7;s5s6;s9;s7;s8;s10;s10;s1;s11;s11;s13s15;s14s15;s12;s12;s16;s17;s20;s21;s22s23;s24s25;s5;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3081039 0.0701102 0.0588101 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= 19701 NPrTT= 101190 LenC2= 15162 LenP2D= 46574. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 6.01D-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= 287 287 288 288 288 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1540.64285457713 -1540.39312924764 0.249725329491 -1540.69603628553 -0.302907037892 -1540.05877426055 0.637262024982 -1541.30733233308 -1.248558072535 -1541.18385053791 0.123481795174 -1541.26099045416 -0.077139916255 -1541.36072296832 -0.099732514156 -1541.36763603733 -0.006913069008 -1541.36807473149 -0.000438694161 -1541.36819790921 -0.000123177722 -1541.36821020115 -0.000012291939 -1541.36824633931 -0.000036138164 -1541.36825897568 -0.000012636364 -1541.36825112824 0.000007847439 -1541.36825943654 -0.000008308306 -1541.36826006746 -0.000000630911 -1541.36826008499 -0.000000017536 -1541.36826008701 -0.000000002021 -1541.36826008730 -0.000000000283 -1541.36826008736 -0.000000000059 -1541.36826008737 -0.000000000015 -1541.36826009 22 1.534724689726e+03 -8.204669785914e+03 2.830132886317e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 311164 IEndB= 311164 NGot= 939524096 MDV= 939325983 LenX= 939325983 LenY= 939229442 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= 939523352 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= 650000000 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= 2.08D-14 1.00D-09 XBig12= 1.60D+03 2.17D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 2.08D-14 1.00D-09 XBig12= 4.55D+02 5.81D+00. 129 vectors produced by pass 2 Test12= 2.08D-14 1.00D-09 XBig12= 1.23D+00 2.04D-01. 129 vectors produced by pass 3 Test12= 2.08D-14 1.00D-09 XBig12= 1.59D-03 8.58D-03. 113 vectors produced by pass 4 Test12= 2.08D-14 1.00D-09 XBig12= 6.96D-07 7.00D-05. 24 vectors produced by pass 5 Test12= 2.08D-14 1.00D-09 XBig12= 5.54D-11 9.01D-07. 3 vectors produced by pass 6 Test12= 2.08D-14 1.00D-09 XBig12= 1.11D-14 1.25D-08. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 656 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 334.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 531.486 -10.520 323.543 -1.088 -17.668 147.252 902.737 -31.240 718.478 12.798 -58.936 304.294 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6514.700S 2018-04-13T06:30:13.000+02:00 -88.32139 -18.80254 -18.78526 -18.78516 -14.07799 -14.00581 -9.98583 -9.97411 -9.96769 -9.95904 -9.94993 -9.94805 -9.94657 -9.94640 -9.94616 -9.93545 -9.93046 -9.92794 -9.92620 -9.92584 -9.92553 -9.92377 -9.90962 -9.90922 -9.90902 -9.90815 -9.90482 -7.91191 -5.93151 -5.93056 -5.92906 -1.00393 -0.96042 -0.91791 -0.90099 -0.82985 -0.82299 -0.79980 -0.77971 -0.75502 -0.72460 -0.71612 -0.69679 -0.69497 -0.67684 -0.67530 -0.64564 -0.60029 -0.59249 -0.57996 -0.57653 -0.56498 -0.54939 -0.54474 -0.52245 -0.51641 -0.49624 -0.48060 -0.47187 -0.46293 -0.45164 -0.44529 -0.43320 -0.42866 -0.42322 -0.41625 -0.41288 -0.40924 -0.40709 -0.40183 -0.39373 -0.38975 -0.38138 -0.37567 -0.37298 -0.36485 -0.35972 -0.34727 -0.34062 -0.33510 -0.32877 -0.32153 -0.31134 -0.30265 -0.29304 -0.28660 -0.27957 -0.27525 -0.26556 -0.26348 -0.25804 -0.25585 -0.24810 -0.24697 -0.23717 -0.23171 -0.22728 -0.19480 -0.12310 -0.10187 -0.07898 -0.07036 -0.06029 -0.05339 -0.04035 -0.03767 -0.00849 0.00425 0.01146 0.02344 0.02970 0.04891 0.07581 0.07891 0.08612 0.08740 0.09680 0.10172 0.11302 0.12030 0.12345 0.12858 0.13125 0.13443 0.13594 0.13970 0.14427 0.14867 0.15000 0.15983 0.16848 0.16869 0.18025 0.18829 0.19067 0.20359 0.20610 0.20884 0.21464 0.23091 0.23255 0.23696 0.24322 0.24924 0.25357 0.25906 0.26405 0.26692 0.27491 0.28166 0.28521 0.29135 0.29783 0.30203 0.30765 0.31275 0.31412 0.32019 0.32554 0.32586 0.33113 0.33544 0.34224 0.35003 0.35399 0.35416 0.35752 0.35991 0.36423 0.36950 0.37229 0.37599 0.37868 0.38300 0.38502 0.38668 0.38896 0.39612 0.40264 0.40959 0.41486 0.41610 0.41880 0.42269 0.42431 0.43486 0.43999 0.44072 0.45443 0.45918 0.46379 0.47586 0.47912 0.48612 0.49684 0.50579 0.50742 0.51237 0.52393 0.52819 0.54611 0.55414 0.56546 0.58612 0.58791 0.59059 0.59241 0.60063 0.60344 0.60862 0.61339 0.61910 0.62842 0.63498 0.64076 0.65104 0.65512 0.66616 0.67316 0.68104 0.68649 0.70097 0.70777 0.71901 0.72253 0.73890 0.74086 0.75929 0.78425 0.79017 0.79808 0.80414 0.82272 0.82546 0.84261 0.85831 0.86376 0.88313 0.89526 0.90763 0.91719 0.92332 0.92730 0.93151 0.94847 0.95767 0.96318 0.98615 0.98998 1.01179 1.01986 1.03236 1.03758 1.05999 1.06927 1.07365 1.09581 1.11042 1.12835 1.14780 1.16453 1.17753 1.19018 1.21428 1.23691 1.25332 1.26653 1.28485 1.29512 1.32610 1.33784 1.35513 1.39009 1.40553 1.44312 1.48192 1.49892 1.56690 1.58875 5.00729 5.04691 5.07971 7.31427 22.25070 22.34444 22.41352 22.47332 22.49386 22.53298 22.54080 22.55570 22.56979 22.57427 22.59526 22.63980 22.65869 22.66701 22.68704 22.69104 22.69465 22.73829 22.75373 22.75771 22.78013 31.45978 31.58185 41.35313 41.40772 41.44753 191.54817 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 N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.988863 -0.568416 -0.503298 -0.505577 -0.473589 -0.100981 0.208910 -0.000077 0.049933 0.387720 0.299676 0.310846 -0.362200 -0.350748 -0.073007 -0.422238 -0.393981 -0.233804 -0.247561 -0.389884 -0.384829 -0.232197 -0.225227 -0.237948 -0.239809 -0.241913 -0.247844 0.328557 0.290371 0.211845 0.237878 0.268936 0.283078 0.283972 0.263488 0.251852 0.231975 0.235076 0.227372 0.227706 0.235789 0.229377 0.381909 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 27 S O O O N N C C C C C C C C C C C C C C C C C C C C C 0.988863 -0.186508 -0.503298 -0.505577 -0.145032 -0.100981 0.208910 -0.000077 0.049933 0.387720 0.299676 0.310846 -0.071829 -0.138903 -0.073007 -0.184360 -0.125044 0.049274 0.036412 -0.126396 -0.132977 -0.000221 0.009849 -0.010576 -0.012104 -0.006124 -0.018467 0.00000 2.51538065e+00 -1.31086534e+00 4.75998791e-01 5.31486191e+02 -1.05198959e+01 3.23543244e+02 -1.08781632e+00 -1.76675572e+01 1.47252210e+02 -4.4784 -2.7690 -0.0017 -0.0005 0.0010 3.3182 16.7122 24.9353 33.2987 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 16.6749 24.9099 33.2343 39.8973 44.8457 45.8298 70.0735 73.7596 112.6531 127.1875 131.8428 156.9739 164.2004 174.7640 205.8459 243.4220 250.6169 280.0916 282.9038 296.1692 312.9602 346.3191 358.4516 384.2590 402.8816 406.6398 407.3173 418.0160 442.4774 475.7620 500.5459 515.8794 533.3673 559.8007 596.7820 614.4263 616.5777 618.0209 656.1559 668.0054 682.0130 692.8022 700.1755 703.7229 710.1149 728.5965 743.2872 772.9461 782.3797 829.1521 832.0240 851.7840 857.9098 864.7796 924.9342 929.9622 935.0449 962.7080 963.6138 966.1261 979.2978 982.3143 987.6556 988.6735 989.4400 997.4806 1000.3001 1000.5356 1020.5689 1030.9084 1043.0618 1054.1367 1068.8858 1078.6995 1082.3180 1093.5440 1119.8664 1172.8216 1175.5274 1186.6888 1190.9223 1193.8003 1197.8788 1243.6707 1282.4599 1297.0327 1315.5948 1323.7039 1332.3885 1372.3476 1377.6688 1392.0756 1401.1383 1415.5883 1433.4417 1438.3056 1447.1796 1464.1436 1498.0346 1530.7846 1552.3637 1581.6765 1582.8712 1586.1169 1600.2068 1612.9109 1616.5262 3117.6424 3125.2006 3133.0881 3133.2756 3135.2352 3144.9792 3150.2420 3157.5385 3159.6371 3159.7806 3167.0860 3169.3189 3170.2968 3178.4380 3479.6904 3584.0004 7.6047 5.9496 4.2832 6.4421 4.1022 4.5406 5.2019 5.1871 7.2621 5.6297 6.2289 10.0103 2.5970 2.1416 6.2559 4.7877 4.7629 6.4844 3.7684 6.5119 6.5042 7.6335 9.6229 6.0521 2.8375 2.8665 2.8506 8.7396 5.7214 4.8999 3.7169 5.1146 4.7930 6.6062 4.7196 6.4540 6.4667 6.9494 1.1819 6.5317 6.6557 6.6380 1.8608 1.9599 3.5413 5.9390 3.2239 1.8562 2.2335 1.5144 8.8526 1.2476 1.2459 1.4778 1.4253 1.5676 5.3612 6.1571 2.6982 2.5945 1.4248 1.4055 5.2080 5.1498 5.8496 1.3216 1.3732 1.3268 3.1032 2.0362 1.3253 2.2151 2.7051 1.7555 1.6314 2.0921 1.4539 1.0566 1.0556 1.2085 1.1163 1.1204 4.0899 3.2905 2.0595 1.4232 1.6631 1.4305 2.5625 5.5012 7.0008 9.7989 3.7239 3.6330 2.3373 2.3323 2.4002 2.2169 3.0239 5.3738 5.6242 5.9458 6.8917 6.4996 5.8368 6.0878 6.1008 1.0879 1.0848 1.0889 1.0866 1.0886 1.0921 1.0931 1.0958 1.0894 1.0956 1.0956 1.1004 1.1012 1.0971 1.0661 1.0808 0.0012 0.0022 0.0028 0.0060 0.0049 0.0056 0.0150 0.0166 0.0543 0.0537 0.0638 0.1453 0.0413 0.0385 0.1562 0.1671 0.1763 0.2997 0.1777 0.3365 0.3753 0.5394 0.7285 0.5265 0.2714 0.2793 0.2786 0.8998 0.6600 0.6535 0.5487 0.8020 0.8034 1.2197 0.9904 1.4355 1.4485 1.5639 0.2998 1.7173 1.8240 1.8772 0.5375 0.5718 1.0521 1.8575 1.0494 0.6534 0.8055 0.6134 3.6107 0.5333 0.5403 0.6511 0.7184 0.7988 2.7617 3.3621 1.4762 1.4268 0.8051 0.7990 2.9931 2.9658 3.3741 0.7748 0.8095 0.7826 1.9043 1.2750 0.8495 1.4502 1.8209 1.2035 1.1259 1.4741 1.0743 0.8563 0.8594 1.0027 0.9328 0.9408 3.4577 2.9986 1.9957 1.4106 1.6959 1.4767 2.6803 6.1043 7.8286 11.1880 4.3074 4.2894 2.8295 2.8428 2.9617 2.8001 3.9982 7.4192 7.9854 8.7639 10.1735 9.6340 8.8060 9.3311 9.3929 6.2298 6.2422 6.2978 6.2852 6.3044 6.3642 6.3916 6.4367 6.4078 6.4447 6.4748 6.5121 6.5208 6.5303 7.6053 8.1794 0.7568 0.3467 0.1191 0.1303 1.5439 0.2201 0.1578 0.9586 1.8111 2.0704 3.9253 1.2228 29.5497 28.6595 5.2721 1.8408 12.2951 13.1099 52.8933 16.3128 20.3317 3.2405 5.1947 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