Gaussian 09 GINC-KIMIK2072 CBGUSER 000270414 EM64L-G09RevD.01 17-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 364.2237999999997 0 1 AuxInfo=1/0/N:23,24,18,17,13,14,15,16,25,26,21,22,9,10,11,12,27,28,19,20,7,8,3,5,4,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,25)(24,26)(27,28)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,26.1,27.1,28.1/rA:46O1O1OOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s7s9;s8s10;s9;s10;s11;s12;s13s16;s14s15;s1s7;s2s8;s19;s20;s21;s22;s21;s22;s3s5s25;s4s6s26;s13;s14;s15;s16;s17;s18;s7;s8;s23;s23;s23;s24;s24;s24;s25;s26;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5154.inp" -scrdir="/scratch/" chk=000270414.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 000270414 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 16 16 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 11 12 13 13 14 14 15 15 16 16 17 18 19 20 21 21 22 22 23 23 23 24 24 24 25 25 26 26 19 20 27 45 28 46 27 28 11 19 35 12 20 36 10 11 13 12 14 15 16 17 29 18 30 18 31 17 32 33 34 21 22 23 25 24 26 37 38 39 40 41 42 27 43 28 44 1.2121 1.2121 1.3782 0.9961 1.3782 0.9961 1.2112 1.2112 1.4329 1.4055 1.0285 1.4329 1.4054 1.0285 1.418 1.4516 1.4301 1.4516 1.4301 1.3809 1.3809 1.3719 1.09 1.3719 1.09 1.4181 1.0968 1.4181 1.0968 1.0912 1.0912 1.5215 1.5215 1.4796 1.3404 1.4796 1.3404 1.1056 1.1002 1.1088 1.1056 1.1002 1.1088 1.4701 1.0985 1.4701 1.0985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 28 11 11 19 12 12 20 10 10 11 9 9 12 7 7 9 8 8 10 9 9 17 10 10 18 11 11 18 12 12 17 13 13 16 14 14 15 1 1 7 2 2 8 19 19 23 20 20 24 21 21 21 37 37 38 22 22 22 40 40 41 21 21 27 22 22 28 3 3 5 4 4 6 3 4 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 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 45 46 19 35 35 20 36 36 11 13 13 12 14 14 9 15 15 10 16 16 17 29 29 18 30 30 18 31 31 17 32 32 16 33 33 15 34 34 7 21 21 8 22 22 23 25 25 24 26 26 37 38 39 38 39 39 40 41 42 41 42 42 27 43 43 28 44 44 5 25 25 6 26 26 112.4136 112.4135 125.9294 115.625 118.4455 125.9243 115.6279 118.4476 118.2859 119.4713 122.2427 118.2849 119.4709 122.2442 117.5326 121.737 120.7304 117.5366 121.7321 120.7312 120.7786 119.5269 119.6945 120.7786 119.5273 119.6941 119.9336 121.3963 118.67 119.9336 121.3945 118.6718 120.8003 120.8836 118.3161 120.8005 120.8835 118.316 124.453 122.7336 112.8067 124.4509 122.7348 112.8075 113.5028 119.2509 127.2177 113.5029 119.2508 127.2178 110.9193 112.5097 112.761 106.8115 106.4415 107.0108 110.9188 112.5102 112.7612 106.8113 106.4412 107.0111 123.6472 122.2713 114.0681 123.6473 122.2713 114.068 119.3794 109.2891 131.3284 119.3794 109.2892 131.3284 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 45 45 46 46 19 19 35 35 11 11 35 35 20 20 36 36 12 12 36 36 11 11 13 13 10 10 13 13 10 10 11 11 9 9 14 14 9 9 12 12 7 7 9 9 8 8 10 10 9 9 29 29 10 10 30 30 11 11 31 31 12 12 32 32 1 1 7 7 2 2 8 8 19 19 19 25 25 25 19 19 23 23 20 20 20 26 26 26 20 20 24 24 21 21 43 43 22 22 44 44 3 3 4 4 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 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 25 25 25 25 26 26 26 26 27 27 28 28 11 11 11 11 19 19 19 19 12 12 12 12 20 20 20 20 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 23 23 25 25 25 25 24 24 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 5 25 6 26 9 15 9 15 1 21 1 21 10 16 10 16 2 22 2 22 12 14 12 14 7 15 7 15 17 29 17 29 8 16 8 16 18 30 18 30 18 31 18 31 17 32 17 32 16 33 16 33 15 34 15 34 14 34 14 34 13 33 13 33 23 25 23 25 24 26 24 26 37 38 39 37 38 39 27 43 27 43 40 41 42 40 41 42 28 44 28 44 3 5 3 5 4 6 4 6 -1.0296 179.5377 -1.0294 179.5373 -179.1016 0.8991 1.0645 -178.9348 -0.3545 178.7217 179.4751 -1.4486 -179.1051 0.8953 1.062 -178.9376 -0.3539 178.7226 179.4747 -1.4488 -179.9812 0.0294 0.0294 -179.96 179.9606 -0.04 -0.0503 179.949 -0.0043 179.9526 -179.9932 -0.0363 179.9603 -0.0401 -0.0506 179.9489 -0.0043 179.9524 -179.9933 -0.0365 -179.9759 0.0639 0.0248 -179.9355 -179.9755 0.0643 0.0249 -179.9353 -0.0118 179.9586 -179.9686 0.0018 -0.0118 179.9585 -179.9684 0.0019 0.0013 -179.9697 179.9627 -0.0084 0.0013 -179.9699 179.9626 -0.0085 71.9468 -106.2493 -107.1476 74.6563 71.9501 -106.2456 -107.1447 74.6597 -61.1889 58.3871 179.5379 116.8347 -123.5894 -2.4386 177.9853 -0.6036 0.0628 -178.5262 -61.1991 58.3766 179.5283 116.824 -123.6004 -2.4487 177.9854 -0.6036 0.0633 -178.5256 -177.8288 2.8294 0.8645 -178.4773 -177.8254 2.8322 0.868 -178.4744 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 231 276 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 46 46 46 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= 20910 NPrTT= 108522 LenC2= 15147 LenP2D= 46413. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 2.46D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 231 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00087 0.00482 0.00554 0.00745 0.01036 0.01162 0.01227 0.01256 0.01270 0.01400 0.01437 0.01472 0.01492 0.01505 0.01574 0.01620 0.01652 0.01687 0.01687 0.01738 0.01831 0.01880 0.01953 0.01980 0.01982 0.01987 0.02034 0.02079 0.02096 0.02107 0.02131 0.02148 0.02246 0.02249 0.02331 0.02884 0.02997 0.04600 0.06067 0.07002 0.07263 0.07706 0.07773 0.14241 0.15392 0.15901 0.15984 0.15990 0.15995 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16010 0.16060 0.16147 0.16298 0.21852 0.22004 0.22059 0.22107 0.22240 0.23168 0.23311 0.23488 0.23640 0.24849 0.24912 0.24942 0.24949 0.24965 0.24998 0.25000 0.25000 0.25000 0.25101 0.25158 0.25899 0.27591 0.30206 0.31056 0.32635 0.32727 0.33063 0.33075 0.33638 0.33662 0.33798 0.33844 0.33910 0.33966 0.34044 0.34373 0.34620 0.34680 0.34682 0.34814 0.34824 0.35731 0.35973 0.36800 0.37455 0.38740 0.39728 0.40027 0.40592 0.40776 0.41858 0.42871 0.43015 0.43077 0.44730 0.45103 0.45770 0.46714 0.47452 0.48380 0.48479 0.49350 0.49434 0.49526 0.57126 0.57486 0.61852 0.84831 0.97184 0.98991 0.99404 RFO step: Lambda=-8.86018000D-08. 1 2 3 0.00156902 0.00000143 0.00000000 0.00000062 0.00000010 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 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 2.39678 2.39678 2.66462 1.88098 2.66461 1.88098 2.37399 2.37399 2.68417 2.63892 1.92894 2.68418 2.63892 1.92894 2.74221 2.74848 2.71046 2.74848 2.71046 2.65412 2.65412 2.63698 2.07095 2.63698 2.07095 2.68403 2.06073 2.68403 2.06073 2.06877 2.06877 2.87379 2.87378 2.84677 2.59525 2.84677 2.59525 2.08761 2.09413 2.07478 2.08761 2.09413 2.07478 2.79257 2.07191 2.79257 2.07191 1.90001 1.90001 2.24894 2.03014 2.00351 2.24898 2.03012 2.00348 2.06956 2.07473 2.13889 2.06957 2.07473 2.13888 2.05508 2.12011 2.10798 2.05506 2.12014 2.10797 2.10919 2.12507 2.04887 2.10919 2.12506 2.04888 2.08832 2.08546 2.10938 2.08832 2.08546 2.10938 2.11650 2.09227 2.07442 2.11650 2.09227 2.07442 2.17501 2.10761 2.00040 2.17503 2.10759 2.00038 1.99600 2.07996 2.20498 1.99601 2.07994 2.20500 1.89579 1.92067 1.95729 1.85276 1.93894 1.89560 1.89579 1.92067 1.95729 1.85276 1.93893 1.89559 2.19173 2.10702 1.98324 2.19173 2.10702 1.98324 2.11641 1.90829 2.25846 2.11641 1.90829 2.25846 -0.00893 3.13810 -0.00903 3.13821 -3.08087 0.06655 0.02127 -3.11450 0.05723 -3.10392 -3.04541 0.07662 -3.08079 0.06665 0.02131 -3.11444 0.05772 -3.10447 -3.04488 0.07611 3.12893 -0.01414 -0.01414 3.12597 -3.12205 0.01376 0.02108 -3.12629 0.00559 -3.12408 -3.13755 0.01597 -3.12202 0.01377 0.02111 -3.12629 0.00560 -3.12406 -3.13754 0.01599 3.13113 -0.01784 -0.00446 3.12976 3.13110 -0.01786 -0.00447 3.12975 0.00397 -3.13772 3.13414 -0.00754 0.00396 -3.13772 3.13412 -0.00756 -0.00458 3.13710 -3.13869 0.00299 -0.00458 3.13711 -3.13870 0.00299 0.61357 -2.46062 -2.50929 0.69971 0.61285 -2.46132 -2.50902 0.70000 -0.76392 1.25745 -2.91365 2.30460 -1.95721 0.15488 3.11071 0.02510 0.04535 -3.04025 -0.76391 1.25747 -2.91363 2.30458 -1.95722 0.15487 3.11064 0.02503 0.04531 -3.04030 -3.11804 0.02957 -0.02899 3.11862 -3.11817 0.02967 -0.02910 3.11874 0.00001 0.00001 -0.00004 0.00000 -0.00004 0.00000 0.00006 0.00006 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00003 0.00000 -0.00002 0.00002 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00005 0.00000 0.00005 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00003 -0.00003 -0.00001 0.00004 -0.00003 -0.00002 0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00001 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0.00016 -0.00015 0.00011 0.00004 -0.00004 -0.00012 -0.00005 -0.00011 0.00010 0.00005 0.00011 0.00004 -0.00004 -0.00012 -0.00005 -0.00011 0.00011 0.00004 0.00008 0.00006 0.00006 0.00004 -0.00015 -0.00007 -0.00013 -0.00006 -0.00001 -0.00001 -0.00003 -0.00003 -0.00015 -0.00007 -0.00013 -0.00006 -0.00002 -0.00002 -0.00003 -0.00003 0.00012 0.00010 0.00004 0.00003 0.00012 0.00010 0.00004 0.00003 -0.00002 -0.00004 -0.00002 -0.00004 -0.00002 -0.00004 -0.00002 -0.00004 0.00000 0.00003 0.00002 0.00005 0.00000 0.00003 0.00002 0.00005 0.00011 0.00022 0.00016 0.00027 0.00011 0.00022 0.00017 0.00028 -0.00004 0.00008 0.00004 -0.00016 -0.00004 -0.00008 -0.00012 -0.00003 0.00000 0.00009 -0.00004 0.00008 0.00004 -0.00016 -0.00004 -0.00008 -0.00012 -0.00003 0.00000 0.00009 0.00043 0.00008 0.00034 -0.00001 0.00043 0.00008 0.00034 -0.00001 0.00000 0.00000 -0.00023 -0.00001 -0.00023 -0.00001 0.00011 0.00011 0.00005 -0.00004 -0.00001 0.00003 -0.00004 -0.00001 0.00005 -0.00001 0.00002 0.00000 0.00002 -0.00003 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-0.00084 0.00108 0.00044 0.00042 0.00043 0.00042 -0.00041 -0.00031 -0.00041 -0.00031 -0.00024 -0.00044 -0.00024 -0.00045 -0.00043 -0.00031 -0.00042 -0.00030 -0.00023 -0.00044 -0.00024 -0.00045 0.00010 0.00007 0.00000 -0.00003 0.00011 0.00007 -0.00001 -0.00005 -0.00009 -0.00006 0.00010 0.00013 -0.00010 -0.00007 0.00011 0.00013 0.00021 0.00019 0.00024 0.00022 0.00022 0.00019 0.00026 0.00023 -0.00105 -0.00101 0.00074 0.00078 0.00108 0.00101 -0.00076 -0.00083 0.00132 0.00133 0.00110 0.00128 0.00128 0.00105 -0.00004 0.00008 0.00001 0.00013 0.00126 0.00125 0.00102 0.00133 0.00133 0.00109 0.00015 0.00023 0.00007 0.00016 0.00087 0.00162 0.00076 0.00151 0.00136 0.00116 0.00128 0.00108 0.00000 0.00000 -0.00029 -0.00001 -0.00028 -0.00001 0.00013 0.00013 0.00008 -0.00008 -0.00001 0.00006 -0.00008 -0.00001 0.00006 -0.00004 0.00000 -0.00003 0.00001 -0.00003 -0.00004 -0.00001 0.00002 -0.00001 0.00002 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00004 0.00006 -0.00009 0.00000 -0.00010 0.00000 0.00000 0.00002 0.00002 0.00000 0.00001 0.00002 0.00005 0.00001 0.00004 0.00001 0.00015 0.00015 0.00002 -0.00010 0.00006 -0.00005 -0.00007 0.00011 -0.00002 0.00000 0.00002 -0.00004 -0.00001 0.00004 -0.00006 0.00002 0.00004 -0.00001 -0.00004 0.00005 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00002 -0.00007 -0.00001 0.00009 -0.00005 -0.00005 -0.00004 0.00008 -0.00005 -0.00002 0.00007 0.00004 0.00009 0.00008 0.00005 0.00005 -0.00031 0.00005 0.00008 0.00007 0.00004 0.00006 -0.00030 0.00007 -0.00017 0.00009 0.00008 -0.00017 0.00008 0.00002 0.00015 -0.00017 0.00002 0.00016 -0.00018 -0.00012 0.00024 0.00027 -0.00022 -0.00043 -0.00060 -0.00091 -0.00109 0.00081 -0.00111 0.00130 -0.00062 -0.00056 -0.00075 -0.00081 -0.00101 -0.00099 0.00087 -0.00074 0.00113 0.00051 0.00048 0.00049 0.00046 -0.00056 -0.00039 -0.00054 -0.00036 -0.00025 -0.00045 -0.00028 -0.00048 -0.00058 -0.00039 -0.00055 -0.00036 -0.00024 -0.00045 -0.00027 -0.00048 0.00022 0.00017 0.00004 -0.00001 0.00023 0.00017 0.00003 -0.00003 -0.00011 -0.00011 0.00009 0.00009 -0.00011 -0.00012 0.00009 0.00008 0.00021 0.00022 0.00026 0.00027 0.00022 0.00022 0.00028 0.00028 -0.00094 -0.00079 0.00090 0.00105 0.00120 0.00124 -0.00058 -0.00055 0.00128 0.00141 0.00114 0.00111 0.00124 0.00097 -0.00016 0.00004 0.00002 0.00022 0.00121 0.00134 0.00105 0.00117 0.00129 0.00101 0.00002 0.00020 0.00007 0.00025 0.00130 0.00170 0.00110 0.00150 0.00179 0.00124 0.00162 0.00107 2.39678 2.39678 2.66433 1.88097 2.66433 1.88097 2.37412 2.37412 2.68425 2.63884 1.92893 2.68424 2.63884 1.92893 2.74227 2.74845 2.71046 2.74845 2.71046 2.65409 2.65408 2.63697 2.07097 2.63697 2.07097 2.68405 2.06073 2.68405 2.06073 2.06877 2.06877 2.87384 2.87384 2.84668 2.59525 2.84668 2.59525 2.08761 2.09415 2.07480 2.08760 2.09415 2.07480 2.79262 2.07192 2.79262 2.07192 1.90016 1.90016 2.24897 2.03003 2.00357 2.24893 2.03005 2.00359 2.06954 2.07473 2.13891 2.06953 2.07473 2.13892 2.05503 2.12013 2.10801 2.05505 2.12010 2.10802 2.10920 2.12507 2.04886 2.10920 2.12507 2.04886 2.08831 2.08545 2.10940 2.08831 2.08545 2.10940 2.11649 2.09227 2.07443 2.11649 2.09226 2.07443 2.17503 2.10762 2.00033 2.17503 2.10767 2.00033 1.99595 2.07992 2.20506 1.99595 2.07992 2.20507 1.89583 1.92075 1.95737 1.85281 1.93899 1.89529 1.89583 1.92075 1.95736 1.85281 1.93899 1.89529 2.19180 2.10685 1.98333 2.19181 2.10684 1.98333 2.11643 1.90844 2.25829 2.11644 1.90845 2.25829 -0.00905 3.13834 -0.00875 3.13799 -3.08130 0.06595 0.02036 -3.11558 0.05805 -3.10503 -3.04411 0.07600 -3.08135 0.06590 0.02050 -3.11544 0.05673 -3.10360 -3.04562 0.07724 3.12945 -0.01366 -0.01366 3.12643 -3.12261 0.01337 0.02055 -3.12666 0.00534 -3.12453 -3.13782 0.01549 -3.12260 0.01338 0.02056 -3.12664 0.00536 -3.12451 -3.13781 0.01551 3.13135 -0.01767 -0.00442 3.12975 3.13133 -0.01769 -0.00444 3.12973 0.00386 -3.13783 3.13423 -0.00746 0.00385 -3.13783 3.13421 -0.00747 -0.00436 3.13732 -3.13843 0.00325 -0.00436 3.13733 -3.13842 0.00327 0.61263 -2.46141 -2.50839 0.70076 0.61404 -2.46009 -2.50960 0.69945 -0.76264 1.25887 -2.91251 2.30571 -1.95596 0.15585 3.11055 0.02514 0.04537 -3.04003 -0.76270 1.25881 -2.91258 2.30575 -1.95593 0.15588 3.11067 0.02523 0.04539 -3.04005 -3.11675 0.03126 -0.02789 3.12012 -3.11638 0.03091 -0.02749 3.11981 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000013 0.008414 0.001569 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.640009e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 11 12 13 13 14 14 15 15 16 16 17 18 19 20 21 21 22 22 23 23 23 24 24 24 25 25 26 26 19 20 27 45 28 46 27 28 11 19 35 12 20 36 10 11 13 12 14 15 16 17 29 18 30 18 31 17 32 33 34 21 22 23 25 24 26 37 38 39 40 41 42 27 43 28 44 1.2683 1.2683 1.4101 0.9954 1.4101 0.9954 1.2563 1.2563 1.4204 1.3965 1.0208 1.4204 1.3965 1.0208 1.4511 1.4544 1.4343 1.4544 1.4343 1.4045 1.4045 1.3954 1.0959 1.3954 1.0959 1.4203 1.0905 1.4203 1.0905 1.0947 1.0947 1.5207 1.5207 1.5064 1.3733 1.5064 1.3733 1.1047 1.1082 1.0979 1.1047 1.1082 1.0979 1.4778 1.0964 1.4778 1.0964 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 27 28 11 11 19 12 12 20 10 10 11 9 9 12 7 7 9 8 8 10 9 9 17 10 10 18 11 11 18 12 12 17 13 13 16 14 14 15 1 1 7 2 2 8 19 19 23 20 20 24 21 21 21 37 37 38 22 22 22 40 40 41 21 21 27 22 22 28 3 3 5 4 4 6 3 4 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 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 45 46 19 35 35 20 36 36 11 13 13 12 14 14 9 15 15 10 16 16 17 29 29 18 30 30 18 31 31 17 32 32 16 33 33 15 34 34 7 21 21 8 22 22 23 25 25 24 26 26 37 38 39 38 39 39 40 41 42 41 42 42 27 43 43 28 44 44 5 25 25 6 26 26 108.8628 108.8627 128.855 116.3182 114.7926 128.857 116.3174 114.7912 118.5772 118.8733 122.5494 118.5776 118.8735 122.5488 117.7476 121.4734 120.7781 117.7462 121.4751 120.7778 120.8475 121.7574 117.3918 120.8475 121.7571 117.3921 119.6517 119.4881 120.8589 119.6517 119.4882 120.8587 121.2667 119.8781 118.8553 121.2665 119.8782 118.8553 124.6188 120.7569 114.6147 124.6202 120.7559 114.6133 114.3624 119.1728 126.3362 114.3628 119.1716 126.3369 108.6208 110.046 112.1442 106.1553 111.0929 108.6096 108.6207 110.0462 112.1444 106.1555 111.0926 108.6094 125.577 120.7234 113.6311 125.5769 120.7231 113.6314 121.2616 109.3371 129.4003 121.2615 109.3371 129.4004 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 45 45 46 46 19 19 35 35 11 11 35 35 20 20 36 36 12 12 36 36 11 11 13 13 10 10 13 13 10 10 11 11 9 9 14 14 9 9 12 12 7 7 9 9 8 8 10 10 9 9 29 29 10 10 30 30 11 11 31 31 12 12 32 32 1 1 7 7 2 2 8 8 19 19 19 25 25 25 19 19 23 23 20 20 20 26 26 26 20 20 24 24 21 21 43 43 22 22 44 3 3 4 4 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 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 25 25 25 25 26 26 26 27 27 28 28 11 11 11 11 19 19 19 19 12 12 12 12 20 20 20 20 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 23 23 25 25 25 25 24 24 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 5 25 6 26 9 15 9 15 1 21 1 21 10 16 10 16 2 22 2 22 12 14 12 14 7 15 7 15 17 29 17 29 8 16 8 16 18 30 18 30 18 31 18 31 17 32 17 32 16 33 16 33 15 34 15 34 14 34 14 34 13 33 13 33 23 25 23 25 24 26 24 26 37 38 39 37 38 39 27 43 27 43 40 41 42 40 41 42 28 44 28 44 3 5 3 5 4 6 4 -0.5116 179.8001 -0.5173 179.8064 -176.5211 3.8128 1.2187 -178.4475 3.2791 -177.8416 -174.4892 4.39 -176.5162 3.8186 1.2211 -178.4441 3.307 -177.8732 -174.459 4.3608 179.2747 -0.8101 -0.8104 179.1048 -178.8803 0.7883 1.2081 -179.1233 0.3206 -178.9963 -179.7681 0.915 -178.8787 0.7889 1.2094 -179.1229 0.3208 -178.9954 -179.7676 0.9163 179.4005 -1.0221 -0.2556 179.3218 179.3989 -1.0233 -0.2562 179.3215 0.2272 -179.778 179.573 -0.4322 0.2268 -179.778 179.572 -0.4329 -0.2622 179.7425 -179.8337 0.1711 -0.2622 179.743 -179.834 0.1712 35.1549 -140.9831 -143.7718 40.0902 35.1135 -141.0233 -143.7563 40.1069 -43.7696 72.0469 -166.9396 132.0438 -112.1398 8.8738 178.2303 1.4384 2.5985 -174.1934 -43.769 72.0478 -166.9386 132.043 -112.1402 8.8733 178.2266 1.4342 2.5963 -174.1962 -178.6508 1.694 -1.6608 178.684 -178.658 1.7 -1.6676 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 364.2237999999997 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5.147326 7.728133 6.772732 9.121025 5.347796 6.726346 8.142515 11.402608 2.665188 12.478577 2.133668 13.667075 1.104715 12.477712 3.318985 13.629349 3.988999 8.746481 6.159204 10.170316 4.653623 7.138558 8.594030 10.052355 4.394317 13.968921 13.479750 14.531368 0.000000 11.298532 3.253516 13.696278 5.133442 14.630073 3.621094 9.786590 3.875510 7.405768 6.120339 8.530824 5.083137 7.735511 6.206298 8.560498 5.595910 6.949935 7.482799 11.018074 2.903818 12.198592 2.154502 13.265763 1.108167 12.391883 3.235120 13.631878 3.779020 8.778104 5.483172 9.549615 5.165038 7.526708 7.801409 9.885482 3.967173 13.479303 12.999948 14.202083 1.769093 0.000000 12.244207 3.910129 14.532292 4.139224 15.639188 2.271635 10.758354 4.579199 8.343549 6.984084 9.456881 5.935124 8.719483 6.961869 9.407624 6.495066 7.911133 8.237904 11.993513 3.491184 13.205695 2.172954 14.359497 1.097928 13.321991 2.740431 14.570534 2.737291 9.791957 6.121128 10.387984 6.006810 8.489467 8.465065 10.884259 4.555129 14.531186 14.202349 15.286548 1.816268 1.791650 0.000000 3.826900 9.314717 2.406585 11.787089 3.357125 12.953265 2.651280 8.013664 4.426858 5.797041 3.846450 6.678759 4.143637 6.497728 4.861841 6.470699 5.297844 6.107212 2.702534 9.149925 2.150989 10.422543 3.552972 11.663414 1.096408 10.513517 2.164447 11.825877 3.339655 7.565156 4.918246 7.393395 5.511434 6.954342 2.185127 8.290146 4.183840 4.172573 3.821787 11.718943 11.737049 12.573562 0.000000 9.314698 3.827146 11.787070 2.406593 12.953472 3.357131 8.014017 2.651377 5.797377 4.427123 6.679051 3.846735 6.498132 4.143743 6.470887 4.862209 6.107627 5.297932 9.150192 2.702497 10.422808 2.150984 11.663803 3.552978 10.513644 1.096408 11.825983 2.164453 7.565577 3.339607 7.393567 4.918602 6.954781 5.511417 8.290595 2.185050 11.719183 11.737758 12.573873 4.183846 4.172570 3.821808 9.698652 0.000000 6.741962 11.867195 0.995372 14.885420 2.387457 15.993341 5.920519 10.976329 7.573543 8.956871 7.181682 9.601128 6.891550 9.813635 8.240394 9.054688 7.719856 9.496728 5.719340 11.948230 4.464216 13.321885 5.068163 14.479255 3.223667 13.522603 1.971433 14.881300 5.888970 10.870404 8.220411 9.781360 7.493901 10.345654 5.264034 11.401147 5.906972 5.678522 4.521638 14.363517 14.587602 15.431684 3.394542 12.733470 0.000000 11.866908 6.742163 14.885418 0.995372 15.993415 2.387455 10.976539 5.920545 8.957072 7.573651 9.601257 7.181859 9.813960 6.891451 9.054661 8.240719 9.497108 7.719700 11.948318 5.719318 13.321975 4.464215 14.479381 5.068184 13.522652 3.223667 14.881341 1.971432 10.870765 5.888721 9.781297 8.220781 10.346105 7.493587 11.401493 5.263900 14.363463 14.588000 15.431747 5.907011 5.678516 4.521682 12.733478 3.394551 15.844040 0.000000 0.4189345 0.0548788 0.0507004 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= 279 280 280 283 284 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 20910 NPrTT= 108522 LenC2= 15241 LenP2D= 46600. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 2.61D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 281 282 283 285 285 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1331.49782183258 -1331.67336225624 -0.175540423652 -1331.80850223745 -0.135139981212 -1330.87956765574 0.928934581707 -1332.06119535476 -1.181627699022 -1332.11836306705 -0.057167712283 -1332.12770146939 -0.009338402339 -1332.12896576762 -0.001264298231 -1332.12904818064 -0.000082413022 -1332.12906109479 -0.000012914152 -1332.12903726076 0.000023834030 -1332.12904580769 -0.000008546935 -1332.12904393986 0.000001867835 -1332.12904612595 -0.000002186090 -1332.12904616128 -0.000000035334 -1332.12904616223 -0.000000000950 -1332.12904616231 -0.000000000081 -1332.12904616233 -0.000000000014 -1332.12904616 18 1.327304495470e+03 -7.768952509769e+03 2.781032806153e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322002 IEndB= 322002 NGot= 402653184 MDV= 402447995 LenX= 402447995 LenY= 402347698 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. -4.29982036e-04 9.01945846e-06 1.23265872e-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 44 45 46 8 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001576317 -0.074143753 -0.003234564 -0.001579993 0.074147728 -0.003250617 -0.003585566 0.006772705 0.032008893 0.003582685 -0.006763892 0.032011686 0.045473036 0.008882002 -0.056175396 -0.045471514 -0.008891016 -0.056175598 -0.007823613 -0.000379039 0.001162198 0.007821482 0.000363969 0.001162359 0.016121456 0.000221182 0.000013022 -0.016125901 -0.000221206 0.000012269 0.012703973 0.018419001 -0.000328306 -0.012697247 -0.018429721 -0.000324396 0.013817208 -0.012258932 0.000018634 -0.013823003 0.012265527 0.000014887 0.000592188 -0.023802932 0.000082178 -0.000575404 0.023815032 0.000076041 -0.007647789 0.011609188 -0.000059779 0.007652990 -0.011609563 -0.000056821 -0.000811032 0.076000351 0.005927543 0.000788002 -0.076006080 0.005943976 -0.018460058 -0.010531690 -0.013414224 0.018462623 0.010524418 -0.013415352 0.024211807 0.002090464 -0.015797121 -0.024209804 -0.002091707 -0.015797410 0.002981816 0.009110364 0.020771754 -0.002982992 -0.009103659 0.020772893 -0.030425003 -0.006381001 0.035937190 0.030424185 0.006387636 0.035936189 0.002095082 0.005359442 -0.000031958 -0.002096904 -0.005355442 -0.000030350 -0.002185247 0.005856690 0.000027583 0.002193118 -0.005854425 0.000029421 0.001384848 0.002075520 0.000014431 -0.001384537 -0.002075617 0.000014909 0.004299908 -0.008570044 0.000092226 -0.004297004 0.008571424 0.000090467 -0.003471602 -0.002204240 0.000311009 -0.005617764 -0.000308837 -0.001936357 -0.005051690 -0.002033890 0.002049837 0.003470984 0.002203715 0.000310332 0.005618289 0.000308103 -0.001935834 0.005051014 0.002034302 0.002050081 0.000073733 -0.000788060 -0.002945963 -0.000074004 0.000787701 -0.002946692 -0.001777202 -0.002020208 -0.004492375 0.001778127 0.002018490 -0.004492895 0.076006080 0.018720035 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1332.16227309916 -1332.16229821390 -0.000025114748 -1332.16229655522 0.000001658680 -1332.16229852605 -0.000001970828 -1332.16229853322 -0.000000007164 -1332.16229854812 -0.000000014909 -1332.16229854836 -0.000000000236 -1332.16229854858 -0.000000000222 -1332.16229854857 0.000000000012 -1332.16229855 9 1.325938571203e+03 -7.752910234292e+03 2.773650641277e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322002 IEndB= 322002 NGot= 402653184 MDV= 402447995 LenX= 402447995 LenY= 402347698 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V -18.820641 -18.820641 -18.777629 -18.777628 -18.763120 -18.763113 -14.067187 -14.067185 -10.052347 -10.052347 -10.030446 -10.030441 -9.976759 -9.976744 -9.966674 -9.966671 -9.945938 -9.945718 -9.945036 -9.945035 -9.928542 -9.928532 -9.925866 -9.925861 -9.916943 -9.916931 -9.901143 -9.901141 -1.025181 -1.025180 -0.975915 -0.975862 -0.945151 -0.945151 -0.891288 -0.888803 -0.810738 -0.776467 -0.768594 -0.761844 -0.721043 -0.695982 -0.684842 -0.676955 -0.675004 -0.629063 -0.626031 -0.597631 -0.591665 -0.589702 -0.560549 -0.542794 -0.536111 -0.529370 -0.510194 -0.495153 -0.469717 -0.469249 -0.459768 -0.453917 -0.452135 -0.446703 -0.433023 -0.421637 -0.421308 -0.416449 -0.414470 -0.413174 -0.405426 -0.402238 -0.397459 -0.383310 -0.379771 -0.378892 -0.375915 -0.370173 -0.369658 -0.364646 -0.362628 -0.353997 -0.349346 -0.349021 -0.345725 -0.344023 -0.328584 -0.322154 -0.320973 -0.300092 -0.287470 -0.287078 -0.285089 -0.264737 -0.264603 -0.245614 -0.245445 -0.242949 -0.232313 -0.228264 -0.228153 -0.198701 -0.124680 -0.121970 -0.087368 -0.060789 -0.051669 -0.031511 -0.007150 0.009421 0.011446 0.031918 0.032287 0.033658 0.035972 0.042013 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5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.13253 0.85916 0.97441 0.86623 1.32499 1.03263 1.01611 0.43991 0.21411 0.37879 1.13253 0.85916 0.97441 0.86623 1.32499 1.03265 1.01609 0.43991 0.21414 0.37876 1.13238 0.85936 0.95472 0.89507 1.16395 1.10957 1.16522 0.38782 0.35175 0.41138 1.13238 0.85936 0.95472 0.89507 1.16396 1.10958 1.16521 0.38784 0.35176 0.41135 1.13254 0.85916 0.97738 0.85488 1.07495 1.17997 1.11800 0.24180 0.42479 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0.22798 0.50270 0.25932 0.50351 0.21073 0.50061 0.22798 0.50270 0.25932 0.50351 0.21073 0.50951 0.22843 0.50952 0.22844 0.47271 0.14409 0.47271 0.14409 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O 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 H H H H H H H H H H H H H H H H H H -0.238869 -0.238867 -0.431222 -0.431224 -0.243584 -0.243582 -0.459701 -0.459709 0.237093 0.237093 0.315708 0.315719 -0.386266 -0.386250 -0.379867 -0.379872 -0.274245 -0.274272 0.135383 0.135383 0.249987 0.249942 -0.805577 -0.805582 -0.399245 -0.399212 0.166596 0.166589 0.195347 0.195343 0.312859 0.312843 0.234336 0.234336 0.330887 0.330892 0.271410 0.237976 0.285761 0.271416 0.237981 0.285755 0.262060 0.262042 0.383204 0.383204 0.00000 2.00729472e-04 6.76435992e-05 2.12418602e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0005 0.0002 0.5399 0.5399 -182.9757 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0.000008599 -0.000008910 -0.000015204 -0.000005837 0.000003761 -0.000002031 0.000004725 -0.000002786 0.000001763 -0.000008677 0.000009912 0.000004921 0.000008508 -0.000009587 0.000005567 364.2237999999997 AuxInfo=1/0/N:23,24,18,17,13,14,15,16,25,26,21,22,9,10,11,12,27,28,19,20,7,8,3,5,4,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,25)(24,26)(27,28)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,26.1,27.1,28.1/rA:46O1O1OOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s7s9;s8s10;s9;s10;s11;s12;s13s16;s14s15;s1s7;s2s8;s19;s20;s21;s22;s21;s22;s3s5s25;s4s6s26;s13;s14;s15;s16;s17;s18;s7;s8;s23;s23;s23;s24;s24;s24;s25;s26;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000270414 EM64L-G09RevD.01 17-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C20H18N2O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 364.2237999999997 0 1 AuxInfo=1/0/N:23,24,18,17,13,14,15,16,25,26,21,22,9,10,11,12,27,28,19,20,7,8,3,5,4,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,25)(24,26)(27,28)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,26.1,27.1,28.1/rA:46O1O1OOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s7s9;s8s10;s9;s10;s11;s12;s13s16;s14s15;s1s7;s2s8;s19;s20;s21;s22;s21;s22;s3s5s25;s4s6s26;s13;s14;s15;s16;s17;s18;s7;s8;s23;s23;s23;s24;s24;s24;s25;s26;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3728.inp" -scrdir="/scratch/" chk=000270414-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 000270414 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 16 16 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000110 0.000026 0.018817 0.005744 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.192889e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2321.1587215465 316 744 316 100 100 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 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 364.2237999999997 AuxInfo=1/0/N:23,24,18,17,13,14,15,16,25,26,21,22,9,10,11,12,27,28,19,20,7,8,3,5,4,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,25)(24,26)(27,28)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,26.1,27.1,28.1/rA:46O1O1OOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s7s9;s8s10;s9;s10;s11;s12;s13s16;s14s15;s1s7;s2s8;s19;s20;s21;s22;s21;s22;s3s5s25;s4s6s26;s13;s14;s15;s16;s17;s18;s7;s8;s23;s23;s23;s24;s24;s24;s25;s26;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.813196 0.000000 5.883249 11.028239 0.000000 11.028038 5.883464 13.928396 0.000000 5.414286 12.264394 2.324857 15.051629 0.000000 12.263978 5.414313 15.051512 2.324855 16.139174 0.000000 2.360334 7.871547 4.963190 10.048857 5.235077 11.086289 0.000000 7.871412 2.360350 10.048591 4.963234 11.086348 5.235061 6.213582 0.000000 4.438676 5.436446 6.613749 7.993812 7.377582 8.815638 2.461014 3.781893 0.000000 5.436344 4.438722 7.993562 6.613906 8.815665 7.377513 3.781899 2.460998 1.451116 0.000000 3.009375 6.815835 6.203502 8.679732 6.647514 9.704742 1.420403 4.958880 1.454436 2.498051 0.000000 6.815758 3.009456 8.679543 6.203711 9.704849 6.647544 4.958899 1.420409 2.498053 1.454432 3.821686 0.000000 5.192097 5.330829 5.994461 8.827348 6.967189 9.473895 2.887960 4.259694 1.434313 2.484564 2.533261 2.839572 0.000000 5.330666 5.192061 8.826989 5.994424 9.473822 6.966965 4.259686 2.887914 2.484566 1.434312 2.839568 2.533248 3.788734 0.000000 2.894079 7.292373 7.261801 8.198325 7.526065 9.370183 2.464406 5.156045 2.485680 2.868116 1.404498 4.322266 3.808851 2.453960 0.000000 7.292354 2.894273 8.198278 7.262142 9.370403 7.526214 5.156081 2.464433 2.868118 2.485676 4.322272 1.404500 2.453962 3.808842 5.167557 0.000000 6.576552 4.252106 6.888797 8.507760 8.054826 8.909673 4.283233 3.754632 2.461100 2.851468 3.804535 2.442082 1.395430 4.285409 4.946665 1.420329 0.000000 4.251902 6.576520 8.507362 6.888718 8.909522 8.054538 3.754612 4.283187 2.851474 2.461101 2.442080 3.804526 4.285416 1.395431 1.420328 4.946662 5.125372 0.000000 1.268323 9.236820 4.825856 11.055608 4.585493 12.200630 1.396458 7.489719 3.804772 5.031254 2.540941 6.291585 4.268045 5.262831 3.032726 6.549147 5.662394 4.450649 0.000000 9.236715 1.268322 11.055453 4.825832 12.200797 4.585484 7.489755 1.396460 5.031278 3.804770 6.291588 2.540970 5.262889 4.267987 6.549115 3.032811 4.450731 5.662335 8.801833 0.000000 2.427772 10.196928 3.676575 12.409378 3.077796 13.528597 2.455979 8.653191 4.877187 6.235342 3.837102 7.361418 4.951401 6.654159 4.528743 7.379449 6.283703 5.938669 1.520746 9.901780 0.000000 10.196671 2.427753 12.409226 3.676574 13.528682 3.077799 8.653151 2.455954 6.235308 4.877121 7.361339 3.837103 6.654189 4.951237 7.379307 4.528833 5.938751 6.283518 9.901676 1.520739 11.099593 0.000000 2.900662 11.440630 4.497487 13.589856 3.048926 14.676506 3.704717 9.863173 6.118661 7.430739 4.996850 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5.916398 2.189840 2.718928 7.616284 4.225149 8.391985 4.979692 9.666628 5.075938 8.163477 6.531710 9.169354 4.907837 4.317617 0.000000 8.379768 2.155007 8.969923 7.269592 10.237371 7.278123 6.221309 2.695772 3.958600 3.470837 5.412737 2.160931 3.441409 4.690228 6.231131 1.090489 2.189836 5.916392 7.616317 2.719048 8.392138 4.225307 9.666974 4.979724 8.163496 5.076215 9.169420 6.531991 4.317611 4.907817 7.302645 0.000000 7.275142 4.658194 6.753614 9.360984 8.026900 9.652150 4.928340 4.632304 3.452166 3.946173 4.690696 3.426055 2.160488 5.380117 5.922167 2.171773 1.094748 6.194536 6.250432 5.109309 6.644766 6.626224 7.903766 7.449495 6.211344 7.326170 7.007813 8.803183 2.445105 6.043221 6.841800 2.508094 0.000000 4.657953 7.275074 9.360526 6.753391 9.651937 8.026513 4.632278 4.928287 3.946179 3.452167 3.426052 4.690687 5.380124 2.160490 2.171772 5.922163 6.194534 1.094747 5.109208 6.250350 6.626103 6.644538 7.449550 7.903398 7.325871 6.211181 8.802873 7.007584 6.043236 2.445111 2.508097 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6.497728 4.861841 6.470699 5.297844 6.107213 2.702534 9.149926 2.150989 10.422543 3.552972 11.663415 1.096408 10.513517 2.164447 11.825878 3.339655 7.565155 4.918246 7.393395 5.511435 6.954342 2.185128 8.290146 4.183841 4.172573 3.821786 11.718944 11.737049 12.573562 0.000000 9.314697 3.827146 11.787069 2.406593 12.953472 3.357132 8.014017 2.651376 5.797377 4.427123 6.679052 3.846735 6.498132 4.143743 6.470887 4.862209 6.107627 5.297931 9.150192 2.702498 10.422808 2.150984 11.663803 3.552978 10.513643 1.096408 11.825983 2.164453 7.565577 3.339607 7.393567 4.918602 6.954781 5.511417 8.290595 2.185050 11.719183 11.737758 12.573873 4.183846 4.172570 3.821808 9.698652 0.000000 6.741961 11.867195 0.995372 14.885420 2.387458 15.993341 5.920519 10.976329 7.573543 8.956871 7.181681 9.601128 6.891550 9.813634 8.240394 9.054688 7.719856 9.496728 5.719339 11.948231 4.464215 13.321885 5.068163 14.479255 3.223667 13.522603 1.971432 14.881301 5.888970 10.870403 8.220411 9.781359 7.493901 10.345653 5.264034 11.401147 5.906972 5.678521 4.521638 14.363517 14.587601 15.431684 3.394542 12.733470 0.000000 11.866907 6.742163 14.885418 0.995372 15.993415 2.387456 10.976539 5.920544 8.957072 7.573651 9.601257 7.181859 9.813960 6.891451 9.054660 8.240718 9.497108 7.719700 11.948318 5.719319 13.321975 4.464215 14.479380 5.068184 13.522652 3.223667 14.881340 1.971432 10.870765 5.888722 9.781297 8.220781 10.346105 7.493587 11.401492 5.263900 14.363463 14.587999 15.431747 5.907011 5.678516 4.521681 12.733477 3.394551 15.844039 0.000000 C20H18N2O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 364.2237999999997 AuxInfo=1/0/N:23,24,18,17,13,14,15,16,25,26,21,22,9,10,11,12,27,28,19,20,7,8,3,5,4,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,25)(24,26)(27,28)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,26.1,27.1,28.1/rA:46O1O1OOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s7s9;s8s10;s9;s10;s11;s12;s13s16;s14s15;s1s7;s2s8;s19;s20;s21;s22;s21;s22;s3s5s25;s4s6s26;s13;s14;s15;s16;s17;s18;s7;s8;s23;s23;s23;s24;s24;s24;s25;s26;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4189345 0.0548788 0.0507004 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= 20910 NPrTT= 108522 LenC2= 15241 LenP2D= 46600. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 2.61D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 281 282 283 285 285 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1331.52493130958 -1331.66628858099 -0.141357271403 -1331.74116291813 -0.074874337145 -1330.90822535399 0.832937564144 -1332.11719756775 -1.208972213766 -1332.14906140794 -0.031863840193 -1332.16060387787 -0.011542469927 -1332.16207228454 -0.001468406670 -1332.16219838876 -0.000126104216 -1332.16221644327 -0.000018054509 -1332.16228890052 -0.000072457255 -1332.16229941317 -0.000010512649 -1332.16229380196 0.000005611209 -1332.16230015864 -0.000006356677 -1332.16230042536 -0.000000266718 -1332.16230042793 -0.000000002574 -1332.16230042803 -0.000000000098 -1332.16230042806 -0.000000000030 -1332.16230043 18 1.325938560457e+03 -7.752910215097e+03 2.773650632666e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 322522 IEndB= 322522 NGot= 939524096 MDV= 939318387 LenX= 939318387 LenY= 939218090 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523316 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= 600000000 NMat= 141 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= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 2.16D-14 1.00D-09 XBig12= 1.36D+03 2.64D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 2.16D-14 1.00D-09 XBig12= 3.97D+02 5.03D+00. 138 vectors produced by pass 2 Test12= 2.16D-14 1.00D-09 XBig12= 1.10D+00 1.01D-01. 138 vectors produced by pass 3 Test12= 2.16D-14 1.00D-09 XBig12= 5.74D-04 1.78D-03. 110 vectors produced by pass 4 Test12= 2.16D-14 1.00D-09 XBig12= 1.28D-07 4.23D-05. 22 vectors produced by pass 5 Test12= 2.16D-14 1.00D-09 XBig12= 1.80D-11 3.65D-07. 3 vectors produced by pass 6 Test12= 2.16D-14 1.00D-09 XBig12= 4.77D-15 5.36D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 687 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 304.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 478.317 6.233 286.716 -0.003 -0.025 149.191 779.950 -1.441 677.687 -0.012 -0.083 268.725 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6372.300S 2018-03-17T03:23:24.000+01:00 -18.82064 -18.82064 -18.77763 -18.77763 -18.76312 -18.76311 -14.06719 -14.06719 -10.05235 -10.05235 -10.03045 -10.03044 -9.97676 -9.97674 -9.96667 -9.96667 -9.94594 -9.94572 -9.94504 -9.94504 -9.92854 -9.92853 -9.92587 -9.92586 -9.91694 -9.91693 -9.90114 -9.90114 -1.02518 -1.02518 -0.97592 -0.97586 -0.94515 -0.94515 -0.89129 -0.88880 -0.81074 -0.77647 -0.76859 -0.76184 -0.72104 -0.69598 -0.68484 -0.67696 -0.67500 -0.62906 -0.62603 -0.59763 -0.59166 -0.58970 -0.56055 -0.54279 -0.53611 -0.52937 -0.51019 -0.49515 -0.46972 -0.46925 -0.45977 -0.45392 -0.45213 -0.44670 -0.43302 -0.42164 -0.42131 -0.41645 -0.41447 -0.41317 -0.40543 -0.40224 -0.39746 -0.38331 -0.37977 -0.37889 -0.37591 -0.37017 -0.36966 -0.36465 -0.36263 -0.35400 -0.34935 -0.34902 -0.34573 -0.34402 -0.32858 -0.32215 -0.32097 -0.30009 -0.28747 -0.28708 -0.28509 -0.26474 -0.26460 -0.24561 -0.24544 -0.24295 -0.23231 -0.22826 -0.22815 -0.19870 -0.12468 -0.12197 -0.08737 -0.06079 -0.05167 -0.03151 -0.00715 0.00942 0.01145 0.03192 0.03229 0.03366 0.03597 0.04201 0.08959 0.09199 0.09453 0.10039 0.10683 0.11853 0.12226 0.12478 0.12662 0.13214 0.13604 0.13702 0.14115 0.14462 0.14961 0.15788 0.16241 0.16478 0.17083 0.17224 0.17744 0.18083 0.18616 0.18849 0.19654 0.20365 0.21483 0.21787 0.22228 0.22252 0.22483 0.23248 0.23271 0.24131 0.24667 0.25864 0.26328 0.26451 0.27099 0.27542 0.27581 0.28101 0.28548 0.28781 0.29437 0.30162 0.30458 0.30718 0.30995 0.31089 0.31687 0.33142 0.33203 0.33409 0.33645 0.34345 0.34498 0.35483 0.35526 0.36106 0.36382 0.36572 0.37084 0.37429 0.37837 0.38799 0.39156 0.39458 0.39810 0.40475 0.40753 0.41320 0.41876 0.42687 0.42695 0.42976 0.43705 0.44542 0.45132 0.45710 0.45977 0.47477 0.47812 0.48482 0.48934 0.50153 0.51645 0.53312 0.53600 0.53687 0.55356 0.55555 0.55725 0.57441 0.57978 0.58214 0.58998 0.59324 0.59731 0.60821 0.61787 0.62815 0.63331 0.63381 0.64366 0.66689 0.68085 0.70211 0.70341 0.71622 0.73863 0.74055 0.74558 0.74996 0.75794 0.76709 0.77307 0.77902 0.78157 0.78584 0.79038 0.80122 0.83506 0.83772 0.84424 0.87588 0.89279 0.89460 0.89516 0.91188 0.91408 0.92263 0.93173 0.94217 0.95633 0.95691 0.97722 0.98194 0.99585 1.00342 1.01951 1.03227 1.04671 1.05368 1.05862 1.07175 1.08567 1.09707 1.09768 1.10469 1.12719 1.15398 1.17824 1.18048 1.19328 1.20735 1.26224 1.27318 1.28103 1.28719 1.30551 1.32519 1.36874 1.37007 1.40495 1.43235 1.45306 1.45843 1.55419 1.55443 1.69362 1.69492 1.69537 1.70788 22.24108 22.30247 22.32099 22.45947 22.46319 22.47970 22.54347 22.54352 22.56290 22.58529 22.60698 22.62492 22.62539 22.63932 22.68789 22.69009 22.69473 22.69802 22.75751 22.77689 31.48234 31.48569 41.44045 41.44048 41.52172 41.52187 41.53709 41.53867 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O 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 H H H H H H H H H H H H H H H H H H -0.238869 -0.238866 -0.431221 -0.431223 -0.243585 -0.243582 -0.459697 -0.459707 0.237100 0.237100 0.315700 0.315711 -0.386270 -0.386254 -0.379865 -0.379870 -0.274243 -0.274272 0.135380 0.135381 0.249988 0.249943 -0.805577 -0.805582 -0.399246 -0.399213 0.166596 0.166589 0.195348 0.195344 0.312859 0.312844 0.234336 0.234336 0.330887 0.330892 0.271410 0.237976 0.285760 0.271416 0.237981 0.285755 0.262060 0.262042 0.383204 0.383204 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 28 O O O 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 -0.238869 -0.238866 -0.048018 -0.048019 -0.243585 -0.243582 -0.128810 -0.128814 0.237100 0.237100 0.315700 0.315711 -0.190923 -0.190910 -0.067006 -0.067027 -0.039908 -0.039936 0.135380 0.135381 0.249988 0.249943 -0.010430 -0.010430 -0.137186 -0.137171 0.166596 0.166589 0.00000 1.97750741e-04 7.01768949e-05 2.12424058e-01 4.78316831e+02 6.23307719e+00 2.86715870e+02 -3.34406348e-03 -2.47036513e-02 1.49191047e+02 0.0006 0.0009 0.0009 2.9567 3.2337 8.6358 10.1577 20.7918 26.9690 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.1425 20.7875 26.6922 38.6320 42.3629 50.4189 56.8048 70.3229 82.4903 86.5430 90.8892 118.2568 118.6658 129.1908 146.0533 171.2544 177.6393 182.9175 191.0254 216.6614 239.8162 251.4505 274.6474 311.9365 321.5825 331.3627 349.4577 359.9757 391.6859 391.8653 451.2426 458.3468 470.7957 481.0216 510.1861 525.7845 530.0183 561.7325 577.7579 578.7562 596.5575 598.2654 602.6459 638.3565 646.7680 655.1353 683.5301 685.3663 698.3340 727.5516 730.0211 732.9012 734.5769 760.4975 774.1371 781.3961 822.8717 844.8984 862.4848 864.0527 879.5915 910.0498 911.6058 912.1375 917.0691 917.8778 941.8497 989.7128 990.5016 993.2932 1001.3912 1042.9998 1043.0053 1057.9004 1059.6378 1088.4838 1093.7824 1112.7260 1134.1021 1169.9388 1202.9155 1205.7851 1219.5242 1221.3926 1257.1073 1271.3865 1271.7100 1284.4103 1285.8259 1342.6287 1370.1262 1371.4961 1391.3084 1392.0575 1400.4186 1407.2800 1435.4622 1447.0759 1447.4299 1459.8719 1466.6985 1466.7732 1481.9346 1503.7921 1542.3651 1588.2740 1590.1980 1597.3399 1602.0007 1630.2315 1636.3328 1637.4147 1638.4597 1638.5779 2982.1668 2982.1690 3060.4320 3060.4345 3118.4258 3118.8702 3138.1649 3138.1891 3142.0236 3142.0339 3156.4423 3156.8232 3197.8200 3197.9977 3523.5951 3523.6167 3547.8711 3548.1083 8.0996 5.4383 5.3993 7.2761 7.8121 11.7101 8.2048 4.6034 4.2332 5.6154 4.3284 1.1302 1.0728 4.7308 4.1206 4.6859 4.4469 5.8976 5.5448 5.1801 5.1884 5.6602 5.0783 4.6598 4.1216 3.7003 5.7880 5.8202 6.6670 6.5399 4.8234 4.4146 3.5174 4.9983 6.8534 5.9366 4.1621 2.0907 4.0845 3.9074 1.6473 1.2171 2.4852 1.3152 1.7329 3.6602 3.5041 3.1898 3.7494 5.8917 7.2795 4.0022 1.4628 4.7130 5.8282 1.3644 4.6238 4.4238 4.9065 5.0430 4.1457 1.5627 1.8855 1.3810 3.0351 1.8506 4.8281 1.3400 1.3438 2.3519 2.1148 1.5397 1.5443 2.0130 1.9459 2.0898 2.5084 2.4509 2.2409 2.1017 1.3333 1.1846 2.0074 1.8871 1.7533 2.5674 2.4777 2.3725 2.8339 2.7600 1.5711 1.5955 1.3787 1.3506 5.7699 2.5240 2.6154 1.1251 1.0983 2.1652 1.0632 1.0650 2.3769 2.1300 3.1666 7.1529 6.3083 8.0166 3.8155 4.6614 7.0003 7.2013 6.6999 6.6568 1.0418 1.0418 1.0912 1.0912 1.0873 1.0867 1.0906 1.0906 1.0990 1.0990 1.0948 1.0948 1.0950 1.0949 1.0642 1.0642 1.0749 1.0750 0.0005 0.0014 0.0023 0.0064 0.0083 0.0175 0.0156 0.0134 0.0170 0.0248 0.0211 0.0093 0.0089 0.0465 0.0518 0.0810 0.0827 0.1163 0.1192 0.1433 0.1758 0.2109 0.2257 0.2671 0.2511 0.2394 0.4165 0.4444 0.6026 0.5917 0.5787 0.5464 0.4593 0.6814 1.0510 0.9669 0.6889 0.3887 0.8033 0.7711 0.3454 0.2567 0.5318 0.3158 0.4271 0.9256 0.9646 0.8828 1.0773 1.8375 2.2857 1.2666 0.4651 1.6060 2.0579 0.4908 1.8446 1.8606 2.1504 2.2183 1.8898 0.7625 0.9232 0.6770 1.5039 0.9186 2.5234 0.7734 0.7767 1.3672 1.2495 0.9869 0.9898 1.3273 1.2873 1.4588 1.7681 1.7880 1.6982 1.6949 1.1367 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