Gaussian 09 GINC-KIMIK2070 CBGUSER 000118727 EM64L-G09RevD.01 3-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 362.2939999999997 0 1 AuxInfo=1/0/N:27,20,19,18,17,22,23,24,25,16,21,26,10,9,14,15,8,7,12,13,11,6,3,5,4,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1/rA:42SOOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;s7;;s9;s4s7s9;s6s7;s5s8s10;s3s8;s2s12;s14s15;s9;s10;s17;s18s19;s2;s21;s21;s22;s23;s1s24s25;s1;s16;s17;s18;s19;s20;s6;s6;s3;s22;s23;s24;s25;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18038.inp" -scrdir="/scratch/" chk=000118727.chk nprocshared=4 mem=3GB #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 000118727 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 32 16 16 16 16 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 31.9720718 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 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 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 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 12 14 15 16 17 17 18 18 19 19 20 21 21 22 22 23 23 24 24 25 25 27 27 27 26 27 15 21 14 35 11 13 12 33 34 8 11 12 13 14 10 11 17 13 18 15 16 16 28 19 29 20 30 20 31 32 22 23 24 36 25 37 26 38 26 39 40 41 42 1.7599 1.8091 1.3898 1.4012 1.3639 0.9929 1.2252 1.2141 1.384 1.0095 1.024 1.4288 1.4815 1.4061 1.4868 1.3934 1.4025 1.4912 1.4018 1.4985 1.4001 1.4561 1.4266 1.3683 1.0881 1.3987 1.0944 1.3992 1.0947 1.3977 1.0899 1.0901 1.398 1.4028 1.3986 1.0885 1.3956 1.0882 1.3974 1.093 1.3994 1.0924 1.0946 1.095 1.0986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 15 14 12 12 33 8 8 11 7 7 13 10 10 11 9 9 13 4 4 7 6 6 7 5 5 8 3 3 8 2 2 12 14 14 15 9 9 19 10 10 20 17 17 20 18 18 19 2 2 22 21 21 24 21 21 25 22 22 26 23 23 26 1 1 24 1 1 1 40 40 41 1 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 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 27 27 27 27 21 35 33 34 34 11 12 12 13 14 14 11 17 17 13 18 18 7 9 9 7 15 15 8 10 10 8 16 16 12 16 16 15 28 28 19 29 29 20 30 30 20 31 31 19 32 32 22 23 23 24 36 36 25 37 37 26 38 38 26 39 39 24 25 25 40 41 42 41 42 42 102.6433 119.6237 112.2093 118.6163 118.7454 116.4479 119.9395 120.4046 119.6527 121.8562 119.3014 118.8421 121.2513 119.8731 118.8754 121.2545 119.9132 118.8323 121.745 119.7525 118.4983 124.1474 118.1408 117.585 122.3547 120.5216 117.1237 117.448 120.5152 122.0355 112.7828 124.259 122.7631 117.8353 120.4157 121.7446 120.0469 119.2029 120.7502 120.0569 119.1656 120.7774 120.0433 119.8388 120.118 120.0666 119.8194 120.114 123.3123 113.358 123.1679 117.9205 121.1926 120.8753 117.9585 120.2505 121.7884 119.7551 119.6459 120.5976 119.7017 119.7418 120.5565 118.6439 119.7676 121.4923 112.0279 111.8871 107.4597 108.81 108.2745 108.2444 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 27 26 26 26 21 21 15 15 35 35 33 33 34 34 11 11 12 12 8 8 12 12 8 8 11 11 7 7 14 14 7 7 13 13 11 11 17 17 10 10 17 17 10 10 11 11 9 9 18 18 9 9 13 13 6 6 7 7 3 3 8 8 2 2 12 12 9 9 29 29 10 10 30 30 17 17 31 31 2 2 23 23 2 2 22 22 21 21 36 36 21 21 37 37 22 22 38 38 23 23 39 39 1 1 1 1 1 2 2 2 2 3 3 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 27 27 27 15 15 21 21 14 14 12 12 12 12 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 10 10 10 10 11 11 11 11 17 17 17 17 13 13 13 13 18 18 18 18 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 24 25 40 41 42 12 16 22 23 8 16 7 15 7 15 13 14 13 14 4 9 4 9 6 15 6 15 5 10 5 10 3 16 3 16 13 18 13 18 4 7 4 7 19 29 19 29 5 8 5 8 20 30 20 30 2 16 2 16 15 28 15 28 14 28 14 28 20 31 20 31 19 32 19 32 18 32 18 32 24 36 24 36 25 37 25 37 26 38 26 38 26 39 26 39 1 25 1 25 1 24 1 24 -105.055 78.4575 -61.3485 61.1569 179.845 -148.361 36.6042 35.7757 -148.7219 -179.187 0.4236 166.036 -18.1652 14.6419 -169.5592 2.8333 -177.3535 -177.8205 1.9926 178.483 -0.7693 -0.8681 179.8796 172.5925 -3.2279 -8.0595 176.12 176.6635 -3.3604 -3.1505 176.8256 179.9612 0.357 -0.2199 -179.8242 0.0493 -179.8718 179.9156 -0.0055 -179.932 -0.6644 0.2004 179.468 0.0528 -179.9184 179.9224 -0.0489 -178.1334 1.89 1.7885 -178.188 -0.0453 179.9023 -179.9683 -0.0207 11.1117 -173.7682 -172.8106 2.3095 179.1127 -1.6417 -1.295 177.9507 174.4856 -4.7494 -0.0692 -179.3042 -0.0495 179.9835 179.9214 -0.0457 0.0488 -179.9851 -179.8979 0.0681 -0.0014 -179.9673 179.9655 -0.0004 175.1391 -3.6288 0.0727 -178.6951 -175.1239 4.2984 0.3859 179.8082 -0.1661 -179.7494 178.6059 -0.9774 -0.7456 179.1982 179.8415 -0.2147 -176.6293 -0.2051 2.95 179.3742 177.0606 0.6758 -2.8827 -179.2675 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 230 252 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19306 NPrTT= 99401 LenC2= 14934 LenP2D= 46375. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 1.32D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00168 0.00194 0.00636 0.01035 0.01256 0.01322 0.01490 0.01600 0.01657 0.01676 0.01767 0.01785 0.01847 0.01881 0.01901 0.01982 0.01994 0.02021 0.02059 0.02082 0.02088 0.02092 0.02096 0.02105 0.02107 0.02109 0.02113 0.02118 0.02130 0.02192 0.02207 0.02234 0.02395 0.02805 0.04224 0.04473 0.06279 0.09634 0.10297 0.13937 0.15734 0.15788 0.15884 0.15986 0.15999 0.16000 0.16001 0.16013 0.16019 0.16048 0.16128 0.16195 0.16252 0.16365 0.21708 0.21999 0.22055 0.22191 0.22626 0.23256 0.23581 0.24262 0.24485 0.24689 0.24945 0.24978 0.25004 0.25008 0.25041 0.25228 0.25292 0.25918 0.27024 0.29280 0.30955 0.31646 0.32668 0.32723 0.33818 0.33885 0.34270 0.34288 0.34317 0.34404 0.34524 0.34804 0.34833 0.34880 0.35027 0.35063 0.35519 0.35753 0.37206 0.39269 0.39930 0.41402 0.41604 0.41701 0.42149 0.42810 0.43615 0.44665 0.45057 0.45440 0.45622 0.45790 0.45836 0.46016 0.46072 0.46449 0.47262 0.48139 0.48546 0.49020 0.50584 0.52208 0.53964 0.79258 0.84757 0.95336 RFO step: Lambda=-3.43692566D-08. 1 2 0.00074218 0.00000021 0.00000011 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 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 3.46068 3.54457 2.66264 2.69725 2.63912 1.87556 2.44712 2.40877 2.59105 1.92405 1.95268 2.74353 2.78325 2.71635 2.81410 2.68585 2.68525 2.80523 2.68190 2.83557 2.67892 2.71969 2.69409 2.62756 2.07207 2.65900 2.06767 2.66035 2.06825 2.68339 2.07006 2.07023 2.67145 2.65796 2.66052 2.06856 2.67083 2.06743 2.68631 2.07024 2.67506 2.06690 2.08092 2.08091 2.08008 1.78946 2.10210 1.92128 2.07818 2.02616 2.17884 2.11155 2.10861 2.06302 2.10406 2.06550 2.11363 2.10636 2.09306 2.08376 2.12411 2.08641 2.07266 2.13059 2.08068 2.07192 2.15581 2.06729 2.06008 2.15295 2.08187 2.04837 2.09926 2.07305 2.11087 1.98399 2.17665 2.12196 2.09929 2.09487 2.08899 2.09735 2.06054 2.12530 2.10035 2.05659 2.12624 2.09374 2.09548 2.09397 2.09546 2.09467 2.09306 2.11460 2.05201 2.11290 2.08011 2.10176 2.10122 2.08622 2.08634 2.11062 2.10399 2.08423 2.09490 2.09874 2.07155 2.11290 2.03019 2.16867 2.08432 1.93319 1.93486 1.83633 1.93763 1.90965 1.90932 3.11343 -0.02472 -1.06499 1.09411 -3.12680 -2.90187 0.27608 1.03524 -2.19750 -3.13642 0.00542 -3.13974 0.00136 0.00091 -3.14117 0.00350 -3.13716 -3.13413 0.00839 3.13941 -0.00233 -0.00605 3.13540 3.14154 0.00044 0.00380 -3.13730 3.13814 -0.00214 -0.00441 3.13850 3.13241 -0.00943 -0.00824 3.13310 0.00147 -3.13998 3.14149 0.00004 3.14129 -0.00017 0.00126 -3.14019 0.00012 -3.14079 3.14016 -0.00075 -3.14068 -0.00034 0.00078 3.14112 -0.00006 -3.14158 -3.14153 0.00015 0.02682 3.13334 -3.11523 -0.00872 -3.14036 -0.00661 0.00148 3.13524 3.11040 -0.02338 0.00789 -3.12589 -0.00025 -3.14151 3.14064 -0.00062 -0.00006 -3.14159 3.14145 -0.00008 0.00022 -3.14144 3.14148 -0.00018 3.06024 -0.06724 0.01298 -3.11450 -3.05908 0.07854 -0.00854 3.12908 -0.00612 -3.13541 3.12137 -0.00792 -0.00282 3.14040 -3.14038 0.00283 3.13989 -0.00497 -0.01407 3.12425 -3.13566 0.00948 0.00427 -3.13378 -0.00007 0.00000 0.00001 0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00003 0.00000 0.00003 0.00000 0.00005 0.00000 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 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-0.00005 0.00001 0.00002 0.00003 0.00004 0.00017 0.00012 0.00020 0.00015 0.00002 0.00000 0.00000 -0.00003 0.00004 -0.00013 0.00013 -0.00003 0.00023 0.00011 -0.00008 -0.00020 -0.00008 0.00004 0.00010 0.00022 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00002 0.00004 -0.00001 -0.00003 -0.00001 -0.00003 -0.00013 0.00005 -0.00001 0.00016 0.00001 0.00008 -0.00010 -0.00002 0.00008 0.00017 -0.00010 -0.00001 0.00015 0.00007 0.00007 0.00000 -0.00012 -0.00003 -0.00021 -0.00012 0.00002 -0.00009 0.00009 -0.00001 -0.00030 0.00002 0.00001 0.00005 -0.00002 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00003 -0.00002 -0.00003 -0.00002 -0.00003 0.00001 -0.00001 -0.00002 -0.00003 -0.00001 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00003 -0.00006 -0.00007 0.00000 0.00008 -0.00001 0.00014 0.00000 -0.00008 0.00001 -0.00002 0.00000 -0.00001 0.00002 -0.00005 -0.00001 0.00002 -0.00003 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 -0.00006 0.00004 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00004 0.00002 0.00001 -0.00002 -0.00003 0.00005 0.00000 0.00006 -0.00005 0.00004 0.00000 -0.00004 0.00003 -0.00006 0.00003 -0.00004 0.00010 -0.00006 -0.00011 -0.00003 0.00014 -0.00002 0.00009 -0.00006 0.00006 0.00001 0.00002 -0.00011 -0.00011 -0.00026 -0.00020 0.00089 0.00081 -0.00047 -0.00078 -0.00023 -0.00018 0.00002 0.00007 0.00023 0.00027 0.00009 0.00013 0.00004 -0.00001 0.00018 0.00013 -0.00008 -0.00012 -0.00021 -0.00026 -0.00042 -0.00035 -0.00046 -0.00040 -0.00034 -0.00002 -0.00029 0.00002 -0.00006 -0.00005 -0.00004 -0.00003 -0.00012 -0.00008 -0.00014 -0.00010 0.00003 0.00004 0.00005 0.00006 0.00034 0.00027 0.00033 0.00026 0.00001 -0.00003 0.00002 -0.00002 0.00002 -0.00003 0.00007 0.00001 0.00022 0.00011 -0.00009 -0.00020 0.00003 0.00015 0.00009 0.00021 0.00000 -0.00001 -0.00002 -0.00002 0.00002 0.00003 0.00005 0.00007 -0.00002 -0.00003 -0.00001 -0.00003 -0.00013 0.00001 -0.00004 0.00010 0.00005 0.00007 -0.00005 -0.00002 0.00007 0.00011 -0.00007 -0.00003 0.00009 0.00001 0.00006 -0.00002 -0.00006 -0.00002 -0.00010 -0.00006 -0.00002 -0.00006 0.00007 0.00003 3.46038 3.54459 2.66265 2.69731 2.63909 1.87555 2.44710 2.40877 2.59104 1.92404 1.95270 2.74356 2.78323 2.71632 2.81408 2.68583 2.68526 2.80522 2.68188 2.83554 2.67891 2.71971 2.69410 2.62754 2.07206 2.65900 2.06767 2.66035 2.06825 2.68338 2.07006 2.07023 2.67148 2.65790 2.66045 2.06856 2.67090 2.06742 2.68645 2.07024 2.67497 2.06691 2.08090 2.08091 2.08007 1.78949 2.10205 1.92127 2.07821 2.02614 2.17884 2.11153 2.10861 2.06303 2.10405 2.06549 2.11365 2.10635 2.09307 2.08376 2.12411 2.08641 2.07267 2.13060 2.08065 2.07194 2.15581 2.06730 2.06008 2.15294 2.08185 2.04839 2.09927 2.07303 2.11089 1.98394 2.17670 2.12197 2.09927 2.09487 2.08902 2.09734 2.06055 2.12530 2.10035 2.05660 2.12624 2.09374 2.09549 2.09395 2.09547 2.09467 2.09304 2.11456 2.05202 2.11292 2.08009 2.10173 2.10127 2.08622 2.08640 2.11056 2.10403 2.08423 2.09486 2.09877 2.07148 2.11293 2.03015 2.16878 2.08426 1.93308 1.93483 1.83647 1.93761 1.90975 1.90927 3.11349 -0.02471 -1.06497 1.09401 -3.12691 -2.90213 0.27588 1.03614 -2.19670 -3.13688 0.00465 -3.13997 0.00118 0.00094 -3.14110 0.00372 -3.13689 -3.13405 0.00852 3.13945 -0.00233 -0.00587 3.13553 3.14146 0.00031 0.00359 -3.13756 3.13773 -0.00249 -0.00487 3.13810 3.13208 -0.00945 -0.00853 3.13312 0.00141 -3.14004 3.14145 0.00000 3.14116 -0.00024 0.00112 -3.14029 0.00015 -3.14075 3.14021 -0.00069 -3.14034 -0.00007 0.00111 3.14139 -0.00005 3.14158 -3.14151 0.00013 0.02684 3.13330 -3.11517 -0.00871 -3.14014 -0.00650 0.00139 3.13503 3.11043 -0.02324 0.00799 -3.12568 -0.00025 -3.14152 3.14062 -0.00065 -0.00005 -3.14156 3.14150 -0.00001 0.00020 -3.14147 3.14147 -0.00020 3.06011 -0.06724 0.01294 -3.11441 -3.05903 0.07862 -0.00859 3.12906 -0.00605 -3.13531 3.12131 -0.00795 -0.00272 3.14041 -3.14032 0.00281 3.13983 -0.00499 -0.01417 3.12419 -3.13568 0.00941 0.00434 -3.13375 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000009 0.002671 0.000742 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.462760e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 12 14 15 16 17 17 18 18 19 19 20 21 21 22 22 23 23 24 24 25 25 27 27 27 26 27 15 21 14 35 11 13 12 33 34 8 11 12 13 14 10 11 17 13 18 15 16 16 28 19 29 20 30 20 31 32 22 23 24 36 25 37 26 38 26 39 40 41 42 1.8313 1.8757 1.409 1.4273 1.3966 0.9925 1.295 1.2747 1.3711 1.0182 1.0333 1.4518 1.4728 1.4374 1.4892 1.4213 1.421 1.4845 1.4192 1.5005 1.4176 1.4392 1.4257 1.3904 1.0965 1.4071 1.0942 1.4078 1.0945 1.42 1.0954 1.0955 1.4137 1.4065 1.4079 1.0946 1.4133 1.094 1.4215 1.0955 1.4156 1.0938 1.1012 1.1012 1.1007 -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 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 26 15 14 12 12 33 8 8 11 7 7 13 10 10 11 9 9 13 4 4 7 6 6 7 5 5 8 3 3 8 2 2 12 14 14 15 9 9 19 10 10 20 17 17 20 18 18 19 2 2 22 21 21 24 21 21 25 22 22 26 23 23 26 1 1 24 1 1 1 40 40 41 1 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 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 27 27 27 27 21 35 33 34 34 11 12 12 13 14 14 11 17 17 13 18 18 7 9 9 7 15 15 8 10 10 8 16 16 12 16 16 15 28 28 19 29 29 20 30 30 20 31 31 19 32 32 22 23 23 24 36 36 25 37 37 26 38 38 26 39 39 24 25 25 40 41 42 41 42 42 102.5288 120.4416 110.0812 119.0712 116.0906 124.8382 120.9828 120.8145 118.2023 120.5538 118.3442 121.102 120.6854 119.9237 119.3908 121.7027 119.5426 118.7547 122.0739 119.214 118.7122 123.519 118.4471 118.0339 123.3547 119.2824 117.3628 120.279 118.7771 120.944 113.6745 124.7129 121.5791 120.2806 120.0274 119.6905 120.169 118.0602 121.7708 120.3413 117.8342 121.8245 119.9623 120.0622 119.9755 120.0612 120.0155 119.9233 121.1575 117.5712 121.0604 119.1817 120.4222 120.3911 119.5317 119.5384 120.9295 120.5497 119.4177 120.0289 120.249 118.6908 121.0601 116.3212 124.2559 119.4227 110.7637 110.8594 105.2141 111.018 109.415 109.3962 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 27 27 26 26 26 21 21 15 15 35 35 33 33 34 34 11 11 12 12 8 8 12 12 8 8 11 11 7 7 14 14 7 7 13 13 11 11 17 17 10 10 17 17 10 10 11 11 9 9 18 18 9 9 13 13 6 6 7 7 3 3 8 8 2 2 12 12 9 9 29 29 10 10 30 30 17 17 31 31 2 2 23 23 2 2 22 22 21 21 36 36 21 21 37 37 22 22 38 38 23 23 39 1 1 1 1 1 2 2 2 2 3 3 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 26 26 27 27 27 15 15 21 21 14 14 12 12 12 12 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 10 10 10 10 11 11 11 11 17 17 17 17 13 13 13 13 18 18 18 18 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 24 25 40 41 42 12 16 22 23 8 16 7 15 7 15 13 14 13 14 4 9 4 9 6 15 6 15 5 10 5 10 3 16 3 16 13 18 13 18 4 7 4 7 19 29 19 29 5 8 5 8 20 30 20 30 2 16 2 16 15 28 15 28 14 28 14 28 20 31 20 31 19 32 19 32 18 32 18 32 24 36 24 36 25 37 25 37 26 38 26 38 26 39 26 39 1 25 1 25 1 24 1 178.3864 -1.4162 -61.0192 62.6881 -179.1522 -166.265 15.8181 59.315 -125.9076 -179.7034 0.3107 -179.894 0.0779 0.0522 -179.9759 0.2003 -179.7462 -179.5726 0.4809 179.8749 -0.1333 -0.3464 179.6453 179.997 0.0249 0.2179 -179.7541 179.8024 -0.1225 -0.2525 179.8225 179.4741 -0.5404 -0.4722 179.5134 0.0845 -179.9078 179.9944 0.002 179.9825 -0.0095 0.0721 -179.9198 0.0069 -179.9541 179.918 -0.043 -179.9475 -0.0194 0.0449 179.973 -0.0036 180.0009 -179.9962 0.0083 1.5369 179.5269 -178.4896 -0.4996 -179.9296 -0.3785 0.0847 179.6358 178.2128 -1.3398 0.4523 -179.1002 -0.0143 -179.9951 179.9452 -0.0356 -0.0037 -180.0 179.9916 -0.0046 0.0127 -179.991 179.9936 -0.0102 175.3387 -3.8528 0.7436 -178.448 -175.2723 4.5003 -0.4895 179.2831 -0.3504 -179.6459 178.8414 -0.454 -0.1613 179.9318 -179.9307 0.1624 179.9025 -0.2848 -0.8063 179.0064 -179.6601 0.543 0.2446 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 362.2939999999997 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5.396659 5.493521 7.866362 7.935903 6.699826 4.353836 6.876033 4.556643 3.113085 3.257625 9.127645 9.248487 10.278609 10.332259 1.413671 0.000000 4.177689 2.423634 6.120036 7.418895 8.281889 4.962336 5.975377 6.250671 8.503259 8.700214 7.222924 4.745583 7.702917 5.367878 3.550103 3.959606 9.719032 10.061889 10.943955 11.098041 1.406530 2.455312 0.000000 2.771834 3.748785 6.119453 8.463519 8.453674 6.201982 6.765896 6.748537 9.229512 9.221914 8.093948 5.747750 8.081948 5.680152 4.459963 4.422159 10.509661 10.498391 11.634763 11.629218 2.433407 1.407888 2.825966 0.000000 2.876803 3.721947 6.905223 8.773260 9.260855 6.310234 7.241730 7.383972 9.783500 9.892932 8.537471 6.055741 8.801982 6.355628 4.781702 4.968631 11.032452 11.227097 12.231820 12.320026 2.436301 2.832626 1.413342 2.449837 0.000000 1.831311 4.244096 6.907980 9.242703 9.342538 6.845636 7.588897 7.605947 10.114700 10.132896 8.927585 6.483426 8.975862 6.494749 5.155979 5.165341 11.397001 11.431277 12.554062 12.569284 2.819740 2.457120 2.452985 1.421536 1.415579 0.000000 1.875703 6.800468 9.334394 11.861859 11.878076 9.388489 10.257779 10.247353 12.796297 12.794845 11.594277 9.122498 11.594868 9.073312 7.801154 7.773405 14.078758 14.078522 15.242947 15.242450 5.443350 5.343295 4.509569 4.227147 3.106382 2.891759 0.000000 5.927994 2.743764 2.660891 6.179160 5.022227 4.569298 3.940639 3.466926 6.285504 6.009681 5.413059 3.459371 4.723538 2.190726 2.155448 1.096490 7.678113 7.226805 8.653429 8.455550 2.645964 2.795057 3.498568 3.713167 4.274768 4.368083 6.887838 0.000000 13.322206 7.414429 7.333039 2.450627 5.811184 5.034147 4.146780 4.958222 2.161535 3.436759 2.682527 5.077906 4.711126 6.351464 6.456698 6.987925 1.094165 3.921703 2.190507 3.451999 8.772745 9.280591 9.770501 10.683097 11.116419 11.537024 14.196590 8.083884 0.000000 13.143751 8.397903 5.074841 5.805558 2.438373 7.333345 4.940088 4.150905 3.430903 2.157869 4.680797 6.362181 2.673188 5.130075 7.000760 6.496726 3.922017 1.094471 3.454078 2.191971 9.330161 9.490988 10.368178 10.664017 11.457255 11.597523 14.196610 7.309320 5.015498 0.000000 15.274864 9.558923 8.321679 4.877038 6.136386 7.395636 5.967509 6.278639 3.443055 3.930646 4.679107 7.174700 5.430778 7.684342 8.425780 8.646134 2.173501 3.440873 1.095431 2.184189 10.847307 11.246251 11.880664 12.615660 13.189514 13.534261 16.224243 9.704885 2.531992 4.362411 0.000000 15.196793 9.957835 7.429590 6.136858 4.868507 8.302966 6.262308 5.977273 3.925009 3.443399 5.409382 7.670206 4.684394 7.211966 8.640312 8.451473 3.439063 2.173718 2.183700 1.095520 11.077555 11.333444 12.131532 12.607115 13.334542 13.559754 16.223924 9.391497 4.360313 2.533018 2.513788 0.000000 8.043811 2.249174 6.148720 3.535088 7.009157 1.018165 3.381493 4.579309 5.395778 6.202192 3.912719 2.067196 5.910198 4.782203 2.578893 3.965543 6.255552 7.599954 7.635394 8.224691 3.553874 4.419954 4.329980 5.716675 5.652405 6.247573 8.690431 4.655741 5.984048 8.297703 8.385193 9.320108 0.000000 9.678150 3.692882 6.192395 1.768940 6.329029 1.033316 2.633256 4.074538 3.919604 4.981091 2.479778 2.047907 5.095992 4.807309 3.334209 4.511785 4.567395 6.298086 5.969972 6.713944 5.091872 5.820386 5.976816 7.198212 7.330271 7.869147 10.405230 5.461942 4.194534 7.137955 6.645883 7.802453 1.818360 0.000000 7.511934 4.834654 0.992502 6.861169 3.602920 6.011656 4.438785 3.268890 6.136013 5.370845 5.774216 4.677428 3.879263 1.971616 3.830004 2.444353 7.542702 6.275707 8.201896 7.646749 4.879679 4.792598 5.670532 5.511855 6.296134 6.227120 8.541525 2.240462 8.218164 6.040963 9.296537 8.417684 6.389677 6.695052 0.000000 4.947661 2.721595 4.887689 6.596973 6.836938 4.603111 4.942485 5.014842 7.288797 7.340208 6.193071 4.048444 6.326526 4.192759 2.984746 3.088760 8.530554 8.619478 9.643051 9.682212 2.182626 1.094636 3.445606 2.177082 3.927102 3.450597 6.338335 2.856086 8.712541 8.867065 10.603620 10.667102 4.351813 5.514249 4.582409 0.000000 5.062743 2.626723 6.452083 7.253863 8.458988 4.833078 5.990137 6.376666 8.444279 8.722381 7.143278 4.749556 7.815415 5.623936 3.734229 4.284912 9.602126 10.086588 10.845796 11.064001 2.166221 3.440157 1.094035 3.919863 2.187221 3.449739 5.073543 3.983112 9.599759 10.444075 11.748969 12.104234 4.180031 5.791843 6.086981 4.339962 0.000000 2.866852 4.636152 6.465463 9.071024 8.770632 6.932530 7.345352 7.235786 9.717903 9.641654 8.656428 6.432272 8.482556 6.158495 5.196084 5.037128 10.995131 10.862724 12.069158 12.008365 3.425511 2.167362 3.921433 1.095522 3.444071 2.186234 4.609491 4.326432 11.206252 10.975495 13.052524 12.953399 6.504229 7.890990 5.836179 2.499786 5.015281 0.000000 3.065454 4.584127 7.732339 9.563770 10.101345 7.089194 8.095967 8.250073 10.621103 10.742891 9.366970 6.901037 9.657152 7.222881 5.667446 5.859323 11.853791 12.072414 13.059473 13.159261 3.419447 3.926195 2.162895 3.450209 1.093757 2.190392 2.600050 5.154152 11.915208 12.298714 14.007525 14.172368 6.389758 8.089042 7.095960 5.020596 2.500841 4.361387 0.000000 2.489043 6.642207 9.720284 11.659503 12.182342 9.122683 10.242980 10.386168 12.785512 12.904786 11.510547 9.016038 11.789047 9.307899 7.780133 7.945361 14.014134 14.232408 15.233802 15.334693 5.364260 5.422107 4.333247 4.443751 3.019840 3.092863 1.101175 7.161974 14.047810 14.432184 16.178850 16.347212 8.342754 10.113244 8.998088 6.442880 4.778923 4.943211 2.379557 0.000000 2.490336 6.691724 8.919933 11.712317 11.479762 9.299157 10.022705 9.936317 12.539338 12.478723 11.383158 8.948765 11.247120 8.729219 7.602936 7.477664 13.842071 13.734996 14.972643 14.922665 5.385524 5.452744 4.345545 4.472523 3.028158 3.109539 1.101173 6.558685 14.003525 13.815655 15.968265 15.885727 8.658199 10.319092 8.106082 6.483135 4.786314 4.979344 2.371066 1.815209 0.000000 2.411122 7.867965 10.223921 12.929212 12.800928 10.458891 11.298723 11.245066 13.833003 13.797019 12.647083 10.181190 12.568409 10.038421 8.847708 8.768114 15.125965 15.062873 16.276894 16.247103 6.492875 6.283865 5.603646 5.070206 4.195694 3.832002 1.100732 7.848119 15.257472 15.146814 17.265936 17.216708 9.758312 11.475828 9.393256 7.229924 6.171810 5.276724 3.688940 1.797226 1.797015 0.000000 0.5467253 0.0658091 0.0602917 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 281 281 281 281 282 MxSgAt= 42 MxSgA2= 42. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19306 NPrTT= 99401 LenC2= 14784 LenP2D= 45763. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 1.26D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 278 279 279 279 280 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1560.93496001365 -1560.43139830545 0.503561708196 -1560.73715864485 -0.305760339394 -1561.05933086387 -0.322172219021 -1561.34147897875 -0.282148114877 -1561.35574620957 -0.014267230820 -1561.37009014152 -0.014343931953 -1561.37196035638 -0.001870214859 -1561.37243834037 -0.000477983996 -1561.37245921406 -0.000020873684 -1561.37246684619 -0.000007632133 -1561.37246963608 -0.000002789886 -1561.37254073309 -0.000071097017 -1561.37256045291 -0.000019719812 -1561.37255658187 0.000003871035 -1561.37256066550 -0.000004083633 -1561.37256083104 -0.000000165540 -1561.37256083225 -0.000000001202 -1561.37256083232 -0.000000000070 -1561.37256083244 -0.000000000121 -1561.37256083 20 1.556278041710e+03 -8.408564634533e+03 2.916963468196e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306922 IEndB= 306922 NGot= 402653184 MDV= 402458075 LenX= 402458075 LenY= 402362770 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. 1.41205637e+00 -1.80338667e-01 5.91618961e-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 16 8 8 8 8 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 0.030504196 0.015009041 -0.031556258 -0.001733425 0.005643657 -0.000284097 0.010217211 -0.028832446 0.000361049 0.003442908 0.082950050 0.003896492 -0.017075016 -0.080506901 -0.007762292 -0.003262251 0.002034837 0.010147084 -0.015894964 -0.002005264 -0.001279625 -0.010521432 0.005370013 -0.000234237 0.009003262 0.004925220 0.001063730 0.008137173 -0.005619934 -0.000306795 -0.001309003 -0.070951942 -0.004033051 0.019361547 0.004154730 -0.003386764 0.005905706 0.071320979 0.006714596 0.015800686 0.003299445 0.000301214 -0.016872386 0.027946087 0.001674623 -0.013340946 -0.014117176 -0.000252332 -0.004272805 0.011948069 0.000450057 -0.006179627 -0.010817082 -0.000946582 -0.004930449 0.011929570 0.000445822 -0.006630676 -0.010990189 -0.000824420 0.001243664 0.006971072 0.011011406 -0.005162536 -0.000351963 -0.004128880 0.002113295 -0.000564990 0.000323808 -0.007109313 -0.003766305 -0.006766480 0.002079092 0.003773619 0.009921594 -0.006040406 -0.000485505 0.003826964 0.007220636 -0.021003191 0.013346772 0.004140093 -0.001999480 0.000877314 0.001537215 -0.000148856 0.000030340 0.001912513 -0.000001355 0.000057311 -0.003168800 0.002085335 -0.000009948 -0.003385355 -0.001491596 -0.000171114 0.012141677 -0.001346525 -0.001202324 -0.006462823 -0.005677612 -0.003832237 0.000039188 0.001503516 0.000125034 -0.002873241 -0.000216526 -0.001740353 -0.001935233 0.001751126 0.002382590 0.002045736 -0.000098686 -0.000372375 0.002349736 0.000181058 -0.000796213 0.000305575 0.001468635 0.005230681 -0.003527389 -0.003539141 -0.001159299 0.002186966 0.000266603 -0.001142808 0.082950050 0.015967770 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1561.40227358465 -1561.40240629825 -0.000132713602 -1561.40240361176 0.000002686487 -1561.40240552512 -0.000001913354 -1561.40251684115 -0.000111316029 -1561.40252851124 -0.000011670091 -1561.40251623883 0.000012272410 -1561.40252925744 -0.000013018608 -1561.40252988948 -0.000000632044 -1561.40252990188 -0.000000012398 -1561.40252990215 -0.000000000275 -1561.40252990227 -0.000000000116 -1561.40252990227 -0.000000000003 -1561.40252990 13 1.554759099116e+03 -8.337927235964e+03 2.882540687238e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306922 IEndB= 306922 NGot= 402653184 MDV= 402458075 LenX= 402458075 LenY= 402362770 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.108042 -18.831063 -18.802161 -18.749429 -18.734180 -14.012841 -9.994119 -9.988491 -9.987685 -9.984989 -9.977719 -9.973725 -9.961551 -9.941172 -9.935999 -9.935215 -9.935130 -9.934520 -9.933162 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0.872943 0.876356 0.893504 0.908736 0.915638 0.927136 0.934853 0.946398 0.963488 0.972339 0.976054 0.982033 0.997223 1.005997 1.025081 1.037798 1.044146 1.053085 1.061719 1.070494 1.081486 1.094670 1.102423 1.123651 1.140493 1.149078 1.164250 1.176663 1.191583 1.208824 1.229044 1.247182 1.259344 1.273557 1.283433 1.312769 1.318084 1.342545 1.372424 1.437208 1.482588 1.506525 1.669802 1.730563 1.754980 1.804165 5.107097 5.125616 5.218260 7.420111 22.222805 22.278287 22.438156 22.500615 22.511943 22.526597 22.548245 22.559169 22.579394 22.592979 22.608490 22.626462 22.656449 22.674388 22.710560 22.713336 22.731992 22.736406 22.750541 22.789641 22.795170 31.502561 41.510040 41.550024 41.559498 41.585883 191.673368 121.096153 29.115522 29.116257 29.117450 29.116850 22.045247 15.954692 15.956593 15.955566 15.954476 15.954585 15.954090 15.956028 15.956482 15.954328 15.955103 15.955244 15.954377 15.952273 15.952788 15.952711 15.951688 15.951852 15.955444 15.955768 15.953877 15.953785 18.392697 17.452304 17.460910 17.473425 2.539021 2.563736 2.523422 2.603214 1.916179 1.578684 1.612361 1.613206 1.823070 1.685998 1.613443 1.751748 1.715877 1.700019 1.791266 1.709959 1.742254 1.728026 1.713430 1.511577 1.723790 1.695257 1.517590 1.451836 1.506909 1.636533 1.281365 1.718851 1.468552 1.483375 1.486380 1.536229 1.381067 1.528170 1.411577 1.288966 0.989590 1.152449 1.342721 1.475969 1.272454 1.555356 1.436663 1.501464 1.472879 2.202826 1.443657 1.922016 1.481151 1.791681 1.572442 1.607610 1.450401 2.152688 1.865164 1.659473 1.702625 1.529355 1.368376 1.578006 1.634434 1.393062 1.364463 2.399455 1.793159 2.453002 1.833450 1.917864 1.642130 1.412238 1.580322 1.589948 1.714886 1.895995 2.233382 1.807194 1.596524 2.010600 2.217284 1.785836 1.592365 1.507053 1.429447 1.898109 1.319818 1.931216 1.256258 1.290738 1.428043 1.249903 1.197211 1.009060 1.803782 1.619817 2.137874 1.484907 1.862436 1.596794 1.799471 1.066318 1.813055 1.777668 1.749354 1.485396 1.632869 1.219695 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2.732159 2.792603 2.757832 2.860117 2.830810 2.715438 2.812849 2.988853 3.118476 2.707523 2.836155 2.970014 3.016247 3.022987 3.096501 3.143428 2.989141 2.823213 2.737491 2.782999 2.910193 2.882451 2.990482 3.045267 3.529115 5.192026 5.065410 5.249943 5.491282 13.840535 13.879301 13.879237 29.766996 57.415005 57.406442 57.407775 57.403491 57.413801 57.395414 57.407969 57.410237 57.402279 57.410900 57.394455 57.413740 57.398770 57.399784 57.399521 57.402189 57.393763 57.393845 57.383358 57.386676 57.377251 80.071641 105.845380 105.843676 105.841587 105.840570 495.242197 1.554759099116D+03 PT20323.300S Tue Oct 3 12:16:23 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 S O O O O 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 0.243265 -0.311432 -0.363708 -0.242191 -0.135615 -0.617470 0.267568 0.090241 0.247344 0.260746 -0.124287 -0.019204 -0.179510 0.161851 0.246849 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0.50498 0.22781 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 S O O O O 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 0.219223 -0.330145 -0.363067 -0.304583 -0.180186 -0.647575 0.236686 0.215837 0.271068 0.254544 -0.126753 0.053376 -0.218928 0.125920 0.199719 -0.570011 -0.381528 -0.383729 -0.232546 -0.229192 0.352121 -0.358234 -0.405954 -0.197978 -0.123085 -0.232751 -0.863435 0.261266 0.289239 0.291534 0.234947 0.235138 0.334897 0.387622 0.356355 0.273892 0.261171 0.249195 0.245074 0.267721 0.265921 0.267214 0.00000 2.63769936e+00 3.33175865e-01 3.76271923e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.7044 0.8468 0.9564 6.8250 -120.8780 -170.4637 -162.7508 -12.3624 8.9555 -0.1433 30.4862 -19.0996 -11.3866 -12.3624 8.9555 -0.1433 -17.6417 99.9829 121.8933 3.1295 18.3729 131.0918 -24.6541 22.3938 51.4543 1.9900 -15551.5552 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0.000001502 0.000001513 -0.000001826 0.000025309 -0.000008432 0.000015141 0.000028197 -0.000023760 -0.000031234 -0.000047782 0.000021562 -0.000000199 -0.000071024 0.000020257 -0.000009198 0.000017152 -0.000026745 -0.000046180 0.000113575 -0.000017261 0.000031872 0.000017426 -0.000002920 -0.000006959 -0.000004452 -0.000002562 0.000002437 -0.000001105 -0.000001942 0.000004635 -0.000000684 -0.000001001 -0.000006007 -0.000001103 -0.000003208 0.000003610 -0.000000395 -0.000000179 0.000000374 -0.000004168 -0.000002704 0.000009945 -0.000009635 -0.000000159 0.000003848 -0.000001033 0.000005064 -0.000018747 0.000001546 0.000010548 0.000000899 0.000006316 -0.000005285 0.000001926 0.000004811 0.000011719 -0.000004129 -0.000001075 0.000002884 0.000006607 -0.000013181 -0.000002375 -0.000006802 0.000003797 -0.000000871 -0.000003083 -0.000001718 -0.000001976 0.000006842 362.2939999999997 AuxInfo=1/0/N:27,20,19,18,17,22,23,24,25,16,21,26,10,9,14,15,8,7,12,13,11,6,3,5,4,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1/rA:42SOOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;s7;;s9;s4s7s9;s6s7;s5s8s10;s3s8;s2s12;s14s15;s9;s10;s17;s18s19;s2;s21;s21;s22;s23;s1s24s25;s1;s16;s17;s18;s19;s20;s6;s6;s3;s22;s23;s24;s25;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000118727 EM64L-G09RevD.01 3-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C21H15NO4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 362.2939999999997 0 1 AuxInfo=1/0/N:27,20,19,18,17,22,23,24,25,16,21,26,10,9,14,15,8,7,12,13,11,6,3,5,4,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1/rA:42SOOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;s7;;s9;s4s7s9;s6s7;s5s8s10;s3s8;s2s12;s14s15;s9;s10;s17;s18s19;s2;s21;s21;s22;s23;s1s24s25;s1;s16;s17;s18;s19;s20;s6;s6;s3;s22;s23;s24;s25;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19478.inp" -scrdir="/scratch/" chk=000118727-Freq.chk nprocshared=4 mem=3GB #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 000118727 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 32 16 16 16 16 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 31.9720718 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 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 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 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000159 0.000046 0.071309 0.021944 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.518706e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2339.2249544121 308 720 308 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 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 362.2939999999997 AuxInfo=1/0/N:27,20,19,18,17,22,23,24,25,16,21,26,10,9,14,15,8,7,12,13,11,6,3,5,4,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1/rA:42SOOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;s7;;s9;s4s7s9;s6s7;s5s8s10;s3s8;s2s12;s14s15;s9;s10;s17;s18s19;s2;s21;s21;s22;s23;s1s24s25;s1;s16;s17;s18;s19;s20;s6;s6;s3;s22;s23;s24;s25;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.072907 0.000000 8.298565 4.908229 0.000000 11.047289 5.061883 6.145518 0.000000 10.825280 6.556560 2.643095 5.535172 0.000000 8.659670 2.659666 5.628296 2.587101 6.181792 0.000000 9.348516 3.705908 3.753904 2.423162 3.732586 2.474452 0.000000 9.265338 4.263033 2.443785 3.733677 2.435091 3.787548 1.451812 0.000000 11.854363 6.213076 5.218697 2.399380 3.691451 4.378257 2.544323 2.933910 0.000000 11.796339 6.557001 4.392111 3.688919 2.397363 5.217248 2.918018 2.554056 1.420974 0.000000 10.706130 4.880725 4.988000 1.294959 4.240943 2.894776 1.472833 2.545286 1.484465 2.525024 0.000000 8.286799 2.384345 4.259182 2.844845 4.944300 1.371126 1.437432 2.512374 3.848144 4.354918 2.497293 0.000000 10.576043 5.751866 2.895535 4.261736 1.274666 5.028089 2.554096 1.489155 2.551807 1.500519 2.967074 3.874101 0.000000 8.075271 3.766381 1.396560 4.889876 2.928146 4.232823 2.467213 1.421291 4.354860 3.871196 3.826232 2.863001 2.534617 0.000000 6.943959 1.409005 3.703320 4.282170 5.156508 2.414796 2.466190 2.857649 5.010495 5.212444 3.806796 1.439196 4.346776 2.442315 0.000000 6.823443 2.479914 2.428952 5.106834 4.352320 3.696975 2.844190 2.477167 5.214492 5.030350 4.316677 2.469920 3.845318 1.425650 1.390447 0.000000 13.154798 7.387819 6.612308 2.815000 4.856001 5.253459 3.838715 4.353081 1.419199 2.458717 2.507110 5.004094 3.846408 5.773917 6.278719 6.597358 0.000000 13.052888 7.958893 5.284041 4.851798 2.808996 6.605194 4.335633 3.847119 2.452612 1.417623 3.818359 5.772510 2.511535 5.042627 6.599008 6.307679 2.827925 0.000000 14.280731 8.646221 7.226381 4.221807 5.065911 6.626108 4.994022 5.209637 2.449720 2.835220 3.801282 6.268136 4.335413 6.607291 7.460174 7.606205 1.407081 2.449695 0.000000 14.233291 8.896626 6.654293 5.065551 4.216624 7.207483 5.193664 5.005120 2.829490 2.451087 4.313879 6.590989 3.811720 6.299041 7.597240 7.481310 2.447856 1.407797 1.419987 0.000000 4.648303 1.427325 5.223524 6.451040 7.279504 4.060424 4.914217 5.194322 7.453347 7.641512 6.189980 3.707732 6.658793 4.363540 2.461799 2.943449 8.687056 9.008305 9.900084 10.042775 0.000000 4.103931 2.474607 5.225216 7.056285 7.375423 4.830792 5.396659 5.493521 7.866363 7.935903 6.699826 4.353835 6.876033 4.556643 3.113085 3.257625 9.127645 9.248487 10.278609 10.332259 1.413671 0.000000 4.177689 2.423634 6.120036 7.418895 8.281889 4.962337 5.975377 6.250671 8.503259 8.700213 7.222923 4.745583 7.702917 5.367878 3.550102 3.959607 9.719032 10.061890 10.943955 11.098041 1.406530 2.455312 0.000000 2.771834 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4.362411 0.000000 15.196793 9.957835 7.429590 6.136859 4.868507 8.302966 6.262308 5.977273 3.925009 3.443399 5.409382 7.670206 4.684394 7.211966 8.640312 8.451472 3.439063 2.173717 2.183701 1.095520 11.077555 11.333444 12.131532 12.607114 13.334542 13.559754 16.223924 9.391497 4.360313 2.533018 2.513788 0.000000 8.043811 2.249174 6.148720 3.535088 7.009157 1.018165 3.381493 4.579309 5.395778 6.202192 3.912719 2.067196 5.910198 4.782202 2.578893 3.965543 6.255552 7.599954 7.635394 8.224691 3.553873 4.419954 4.329979 5.716675 5.652405 6.247573 8.690431 4.655741 5.984048 8.297703 8.385194 9.320108 0.000000 9.678149 3.692881 6.192395 1.768940 6.329028 1.033315 2.633256 4.074537 3.919604 4.981091 2.479778 2.047907 5.095992 4.807309 3.334209 4.511785 4.567395 6.298086 5.969972 6.713944 5.091871 5.820385 5.976815 7.198212 7.330271 7.869147 10.405229 5.461942 4.194534 7.137955 6.645884 7.802453 1.818360 0.000000 7.511935 4.834654 0.992502 6.861169 3.602920 6.011656 4.438785 3.268890 6.136013 5.370844 5.774216 4.677428 3.879263 1.971616 3.830005 2.444352 7.542701 6.275707 8.201896 7.646749 4.879679 4.792599 5.670532 5.511855 6.296135 6.227121 8.541525 2.240462 8.218163 6.040963 9.296538 8.417684 6.389677 6.695052 0.000000 4.947661 2.721595 4.887689 6.596973 6.836938 4.603112 4.942485 5.014842 7.288797 7.340207 6.193071 4.048444 6.326526 4.192759 2.984747 3.088761 8.530553 8.619479 9.643051 9.682212 2.182627 1.094636 3.445606 2.177081 3.927102 3.450597 6.338335 2.856086 8.712541 8.867065 10.603620 10.667102 4.351813 5.514249 4.582409 0.000000 5.062743 2.626723 6.452083 7.253863 8.458988 4.833079 5.990136 6.376666 8.444279 8.722380 7.143278 4.749556 7.815415 5.623936 3.734229 4.284912 9.602126 10.086589 10.845796 11.064001 2.166220 3.440157 1.094035 3.919863 2.187221 3.449739 5.073543 3.983112 9.599759 10.444075 11.748970 12.104235 4.180031 5.791843 6.086981 4.339963 0.000000 2.866852 4.636152 6.465464 9.071024 8.770632 6.932531 7.345352 7.235786 9.717904 9.641654 8.656429 6.432272 8.482556 6.158495 5.196085 5.037129 10.995131 10.862725 12.069158 12.008365 3.425512 2.167363 3.921433 1.095522 3.444072 2.186234 4.609490 4.326432 11.206252 10.975496 13.052525 12.953400 6.504229 7.890990 5.836180 2.499786 5.015282 0.000000 3.065454 4.584127 7.732340 9.563770 10.101345 7.089195 8.095967 8.250073 10.621103 10.742890 9.366970 6.901037 9.657152 7.222881 5.667446 5.859324 11.853791 12.072415 13.059473 13.159262 3.419447 3.926195 2.162896 3.450210 1.093757 2.190392 2.600050 5.154153 11.915208 12.298714 14.007526 14.172368 6.389758 8.089042 7.095961 5.020597 2.500841 4.361388 0.000000 2.489043 6.642207 9.720284 11.659503 12.182342 9.122684 10.242980 10.386169 12.785512 12.904785 11.510547 9.016038 11.789047 9.307900 7.780133 7.945362 14.014134 14.232409 15.233802 15.334693 5.364260 5.422107 4.333247 4.443751 3.019840 3.092863 1.101175 7.161974 14.047810 14.432184 16.178851 16.347212 8.342754 10.113244 8.998088 6.442880 4.778923 4.943211 2.379558 0.000000 2.490337 6.691725 8.919933 11.712317 11.479761 9.299158 10.022705 9.936318 12.539339 12.478723 11.383158 8.948766 11.247120 8.729219 7.602937 7.477664 13.842071 13.734997 14.972643 14.922666 5.385524 5.452745 4.345546 4.472524 3.028158 3.109539 1.101173 6.558686 14.003525 13.815655 15.968265 15.885727 8.658199 10.319092 8.106082 6.483136 4.786314 4.979344 2.371067 1.815209 0.000000 2.411122 7.867965 10.223921 12.929211 12.800927 10.458891 11.298723 11.245066 13.833004 13.797018 12.647083 10.181190 12.568409 10.038422 8.847708 8.768115 15.125965 15.062874 16.276893 16.247103 6.492875 6.283865 5.603646 5.070206 4.195694 3.832002 1.100732 7.848119 15.257472 15.146814 17.265936 17.216708 9.758312 11.475828 9.393256 7.229924 6.171810 5.276723 3.688940 1.797226 1.797015 0.000000 C21H15NO4S 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 0 362.2939999999997 AuxInfo=1/0/N:27,20,19,18,17,22,23,24,25,16,21,26,10,9,14,15,8,7,12,13,11,6,3,5,4,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1/rA:42SOOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;s7;;s9;s4s7s9;s6s7;s5s8s10;s3s8;s2s12;s14s15;s9;s10;s17;s18s19;s2;s21;s21;s22;s23;s1s24s25;s1;s16;s17;s18;s19;s20;s6;s6;s3;s22;s23;s24;s25;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5467253 0.0658091 0.0602917 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= 19306 NPrTT= 99401 LenC2= 14784 LenP2D= 45763. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 1.26D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 278 278 279 279 279 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1560.96087032850 -1560.32872918558 0.632141142914 -1560.79634804101 -0.467618855432 -1561.25543048024 -0.459082439227 -1561.31596139703 -0.060530916789 -1561.38374776731 -0.067786370284 -1561.39750704103 -0.013759273721 -1561.40165260696 -0.004145565924 -1561.40227269663 -0.000620089673 -1561.40242607330 -0.000153376665 -1561.40244393097 -0.000017857669 -1561.40244490562 -0.000000974655 -1561.40244221213 0.000002693488 -1561.40246035878 -0.000018146643 -1561.40245791805 0.000002440723 -1561.40246068496 -0.000002766904 -1561.40246077448 -0.000000089519 -1561.40246077768 -0.000000003208 -1561.40246077785 -0.000000000163 -1561.40246077797 -0.000000000125 -1561.40246077801 -0.000000000035 -1561.40246077797 0.000000000032 -1561.40246078 22 1.554759519206e+03 -8.337928362909e+03 2.882541428512e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 307426 IEndB= 307426 NGot= 402653184 MDV= 402457571 LenX= 402457571 LenY= 402362266 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652452 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= 129 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= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 2.06D-14 1.00D-09 XBig12= 2.27D+03 3.85D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 2.06D-14 1.00D-09 XBig12= 5.28D+02 3.72D+00. 126 vectors produced by pass 2 Test12= 2.06D-14 1.00D-09 XBig12= 1.55D+00 1.27D-01. 126 vectors produced by pass 3 Test12= 2.06D-14 1.00D-09 XBig12= 1.44D-03 3.72D-03. 110 vectors produced by pass 4 Test12= 2.06D-14 1.00D-09 XBig12= 3.37D-07 5.07D-05. 26 vectors produced by pass 5 Test12= 2.06D-14 1.00D-09 XBig12= 2.98D-11 4.63D-07. 3 vectors produced by pass 6 Test12= 2.06D-14 1.00D-09 XBig12= 7.11D-15 6.65D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 643 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 315.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 550.212 1.933 253.775 -17.752 7.935 142.950 997.700 -31.580 671.339 -38.965 24.503 268.267 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7266.100S Tue Oct 3 12:46:50 2017 -88.10804 -18.83106 -18.80216 -18.74942 -18.73417 -14.01284 -9.99411 -9.98849 -9.98768 -9.98498 -9.97771 -9.97372 -9.96156 -9.94117 -9.93600 -9.93521 -9.93513 -9.93451 -9.93315 -9.92955 -9.92709 -9.92090 -9.91904 -9.91499 -9.91470 -9.90999 -9.90799 -7.70911 -5.73263 -5.72722 -5.71813 -1.01150 -0.98490 -0.93989 -0.92830 -0.85694 -0.81095 -0.79271 -0.78159 -0.75084 -0.72940 -0.70810 -0.69911 -0.68664 -0.68548 -0.67635 -0.63197 -0.60940 -0.59782 -0.58442 -0.58199 -0.55163 -0.55044 -0.52891 -0.51725 -0.51479 -0.49955 -0.47431 -0.46714 -0.45456 -0.44661 -0.44143 -0.42878 -0.42701 -0.41512 -0.40898 -0.40642 -0.40503 -0.40158 -0.39207 -0.38723 -0.38070 -0.37520 -0.37307 -0.36617 -0.35898 -0.35825 -0.35364 -0.34314 -0.34065 -0.33812 -0.32861 -0.31751 -0.31586 -0.31337 -0.30191 -0.30112 -0.29849 -0.26987 -0.25693 -0.25381 -0.23433 -0.23014 -0.22919 -0.20988 -0.20042 -0.18534 -0.17849 -0.12101 -0.07562 -0.06597 -0.05953 -0.04701 -0.02814 -0.01413 0.01067 0.01384 0.02037 0.02421 0.03688 0.06838 0.07836 0.09020 0.09403 0.09654 0.10857 0.11128 0.12355 0.12702 0.12985 0.13312 0.13400 0.14392 0.14994 0.15160 0.15731 0.16251 0.17027 0.17242 0.17594 0.18670 0.19075 0.20176 0.20519 0.20925 0.21291 0.22046 0.22655 0.22778 0.23388 0.24095 0.24378 0.24814 0.25476 0.27059 0.27395 0.27753 0.27990 0.28432 0.28863 0.29314 0.29460 0.29739 0.30203 0.30775 0.31442 0.32074 0.32846 0.33252 0.33331 0.33855 0.34726 0.35019 0.35280 0.35937 0.36099 0.36366 0.36908 0.37060 0.37304 0.37471 0.37952 0.38318 0.38530 0.38737 0.39305 0.39559 0.39654 0.39922 0.40514 0.41782 0.41916 0.42298 0.42435 0.43444 0.45199 0.45801 0.46157 0.46539 0.47004 0.48128 0.48613 0.49461 0.49925 0.50611 0.51564 0.52138 0.52867 0.54626 0.56127 0.56667 0.57447 0.57521 0.58232 0.58757 0.59618 0.61118 0.61366 0.62420 0.62662 0.64044 0.64439 0.64886 0.66396 0.66825 0.67962 0.69110 0.70156 0.72833 0.73592 0.74999 0.76600 0.76926 0.77221 0.80606 0.83165 0.84456 0.84591 0.85246 0.85301 0.86885 0.87294 0.87635 0.89350 0.90873 0.91566 0.92714 0.93485 0.94640 0.96350 0.97233 0.97605 0.98204 0.99724 1.00606 1.02508 1.03782 1.04415 1.05311 1.06178 1.07050 1.08151 1.09469 1.10241 1.12366 1.14051 1.14909 1.16426 1.17668 1.19159 1.20883 1.22904 1.24719 1.25936 1.27357 1.28345 1.31278 1.31808 1.34255 1.37243 1.43721 1.48259 1.50654 1.66982 1.73058 1.75500 1.80418 5.10710 5.12561 5.21826 7.42011 22.22281 22.27829 22.43816 22.50062 22.51195 22.52659 22.54825 22.55918 22.57940 22.59299 22.60849 22.62647 22.65646 22.67439 22.71057 22.71334 22.73200 22.73641 22.75054 22.78965 22.79518 31.50257 41.51005 41.55003 41.55950 41.58589 191.67337 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 S O O O O 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 0.219262 -0.330176 -0.363069 -0.304585 -0.180191 -0.647587 0.236703 0.215916 0.271280 0.254520 -0.126790 0.053264 -0.219027 0.125982 0.199881 -0.570153 -0.381572 -0.383833 -0.232579 -0.229172 0.351991 -0.358049 -0.406019 -0.197953 -0.123082 -0.232847 -0.863407 0.261326 0.289259 0.291571 0.234967 0.235122 0.334902 0.387614 0.356344 0.273879 0.261192 0.249180 0.245076 0.267728 0.265923 0.267209 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 O N C C C C C C C C C C C C C C C C C C C C C 0.219262 -0.330176 -0.006725 -0.304585 -0.180191 0.074929 0.236703 0.215916 0.271280 0.254520 -0.126790 0.053264 -0.219027 0.125982 0.199881 -0.308827 -0.092313 -0.092262 0.002387 0.005950 0.351991 -0.084170 -0.144827 0.051227 0.121994 -0.232847 -0.062547 0.00000 2.56327644e+00 -6.59920491e-01 -4.52580293e-01 5.50211741e+02 1.93272867e+00 2.53775021e+02 -1.77516576e+01 7.93522061e+00 1.42950011e+02 -7.0851 -4.7193 -0.0020 -0.0015 -0.0013 1.5925 11.3755 18.5189 36.4341 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.1491 18.3704 36.4092 41.8421 47.3649 62.9932 106.1615 113.2838 136.9201 141.6980 160.3049 178.6597 202.9743 217.4551 222.8378 263.6978 284.2986 300.4267 303.3074 330.3325 360.8951 361.9285 377.0668 390.6143 395.9876 410.1732 414.8027 422.2232 438.2499 443.0203 451.4665 486.8648 496.3913 504.7594 519.7307 560.2375 589.5427 607.9926 626.5840 631.0049 645.9228 671.8479 677.9982 689.1492 705.5896 721.5219 732.1904 743.3807 793.7588 810.7981 819.9887 820.7392 825.6078 832.0172 842.0768 864.7694 879.3111 925.6904 936.1994 943.2948 962.0527 967.1470 988.1996 993.2687 997.7366 1002.9632 1013.7655 1030.6566 1070.1600 1081.5082 1094.6876 1113.7598 1139.6075 1160.8390 1170.5602 1173.2159 1186.0116 1201.1114 1244.0814 1266.2895 1286.7466 1293.1480 1312.8099 1344.7789 1349.4177 1359.0021 1388.3684 1396.2878 1405.1121 1410.2203 1443.2256 1454.2118 1455.0926 1460.8611 1469.8271 1472.7364 1519.6228 1535.7092 1549.4262 1572.4956 1579.6967 1592.6196 1602.1658 1610.8097 1630.3954 3008.0010 3125.2806 3132.1346 3132.4062 3135.9931 3139.9687 3149.5645 3152.5792 3162.7920 3163.6818 3170.9414 3173.1230 3296.4970 3526.0636 3622.6984 5.0881 5.0819 7.3430 7.2425 3.5484 7.0232 5.3678 6.4894 6.1537 5.3997 7.5898 4.9380 5.5726 4.0353 1.2223 4.6776 5.6405 6.4213 5.5868 5.1394 1.2074 8.6824 6.3311 7.4657 6.1430 2.9673 8.3133 3.5758 5.7952 7.4277 5.7819 6.5453 4.0221 3.4620 5.8128 1.2154 5.7873 6.8051 5.5270 6.8652 6.6703 6.8493 5.7509 5.6821 4.8086 5.4779 3.5818 2.9517 4.7578 1.8854 1.1403 1.3094 1.7629 5.4508 1.4761 2.6904 7.6291 4.9726 1.9962 1.3783 1.3305 1.1924 1.6087 2.9242 1.3883 2.7019 1.3581 2.1031 3.5306 3.1763 2.5504 1.3264 1.8408 1.5582 1.1804 1.4999 1.9059 2.1009 1.7625 2.3900 3.6939 1.2677 3.8324 3.7804 1.2534 3.9655 8.6600 7.4177 3.8160 3.3453 2.7866 4.0479 1.0523 1.1361 2.7082 1.9841 8.6844 4.9833 2.1220 5.2382 6.9868 5.5610 6.2556 6.7407 7.7911 1.0292 1.1064 1.0913 1.0862 1.1018 1.0887 1.0905 1.0879 1.0944 1.0966 1.0994 1.0970 1.0605 1.0657 1.0908 0.0004 0.0010 0.0057 0.0075 0.0047 0.0164 0.0356 0.0491 0.0680 0.0639 0.1149 0.0929 0.1353 0.1124 0.0358 0.1916 0.2686 0.3415 0.3028 0.3304 0.0927 0.6701 0.5304 0.6711 0.5675 0.2941 0.8428 0.3756 0.6558 0.8589 0.6943 0.9141 0.5839 0.5197 0.9251 0.2248 1.1851 1.4821 1.2785 1.6105 1.6397 1.8215 1.5575 1.5899 1.4105 1.6802 1.1314 0.9610 1.7662 0.7303 0.4517 0.5197 0.7080 2.2232 0.6167 1.1854 3.4754 2.5105 1.0308 0.7226 0.7255 0.6571 0.9256 1.6998 0.8143 1.6013 0.8223 1.3163 2.3823 2.1889 1.8007 0.9694 1.4085 1.2372 0.9529 1.2164 1.5796 1.7857 1.6072 2.2580 3.6035 1.2490 3.8916 4.0280 1.3448 4.3151 9.8351 8.5206 4.4390 3.9198 3.4198 5.0436 1.3127 1.4285 3.4472 2.5354 11.8157 6.9245 3.0015 7.6315 10.2724 8.3104 9.4610 10.3050 12.2021 5.4868 6.3669 6.3076 6.2792 6.3840 6.3242 6.3737 6.3707 6.4500 6.4669 6.5128 6.5075 6.7896 7.8067 8.4343 0.2240 0.5838 0.7411 7.1770 0.9275 0.6214 1.6999 0.3734 0.3793 0.2338 0.0514 3.0554 0.5212 3.7807 0.8002 6.8951 3.0128 3.2375 0.4633 2.7251 79.6802 7.6949 13.7848 3.4634 5.0096 0.8208 39.3323 0.5629 7.4446 15.8453 10.9593 7.8848 11.0809 1.7972 2.9696 152.5887 0.2892 25.3905 17.1278 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