Gaussian 09 GINC-KIMIK2074 CBGUSER 000266932 EM64L-G09RevD.01 3-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 348.1830999999998 0 1 AuxInfo=1/0/N:26,25,24,22,16,18,23,21,20,17,15,13,12,19,14,11,10,9,8,7,6,5,4,3,2,1/CRV:4.2,6.3,7.3,8.3,9.3,10.3,14.3,16.1,18.2,20.1,21.1,22.1/rA:44OOOOO1O1O1NN2NN1CCCCCC3C3C3C3C3C2C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s2;s3s12;s1s8s12;s1s13;s4s15;s8;s8s9;s9s10s17;s2s5;s3s6;s11s17;s4s7;s20;s21;s23;s12;s13;s14;s15;s16;s16;s18;s24;s24;s24;s25;s25;s25;s10;s10;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6346.inp" -scrdir="/scratch/" chk=000266932.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 000266932 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 16 16 16 16 16 16 16 14 14 14 14 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 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 2 2 2 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 (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 4 5 6 7 8 8 8 9 9 10 10 10 11 12 12 12 13 13 14 15 15 16 16 17 17 18 20 21 23 24 24 24 25 25 25 26 26 26 14 15 12 20 13 21 16 23 20 21 23 14 17 18 18 19 19 40 41 22 13 14 27 15 28 29 16 30 31 32 19 22 33 24 25 26 34 35 36 37 38 39 42 43 44 1.43 1.458 1.4356 1.403 1.447 1.3879 1.4457 1.3949 1.203 1.2075 1.2066 1.4823 1.4277 1.3932 1.3583 1.4069 1.3887 1.0104 1.0143 1.1593 1.5452 1.5565 1.1179 1.5427 1.1186 1.1211 1.5356 1.1168 1.1057 1.1059 1.419 1.4022 1.0856 1.4803 1.4841 1.4804 1.1005 1.1016 1.1106 1.1026 1.1037 1.1035 1.1 1.1126 1.1013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 14 12 13 16 14 14 17 18 19 19 40 2 2 2 13 13 14 3 3 3 12 12 15 1 1 1 8 8 12 1 1 1 13 13 16 4 4 4 15 15 31 8 8 19 8 8 9 9 9 10 2 2 5 3 3 6 4 4 7 20 20 20 34 34 35 21 21 21 37 37 38 23 23 23 42 42 43 1 2 3 4 8 8 8 9 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 15 20 21 23 17 18 18 19 40 41 41 13 14 27 14 27 27 12 15 28 15 28 28 8 12 29 12 29 29 13 16 30 16 30 30 15 31 32 31 32 32 19 22 22 9 33 33 10 17 17 5 24 24 6 25 25 7 26 26 34 35 36 35 36 36 37 38 39 38 39 39 42 43 44 43 44 44 111.3055 117.5494 118.1254 117.8019 124.4344 128.3142 107.2412 106.455 116.9006 116.1806 114.1384 112.4434 103.9608 109.6654 105.3576 111.1213 114.0929 107.2294 108.1871 109.6849 105.1551 113.1824 113.0842 106.5385 108.2504 106.4397 111.8274 110.223 113.1756 107.5781 107.3555 103.7582 113.0249 112.4072 112.0495 109.3645 109.7785 102.3208 111.4727 113.1359 110.3673 105.2893 124.059 130.6478 111.2669 123.3648 125.3537 122.0909 109.7373 127.9782 120.3715 107.8546 131.7705 121.6003 108.1995 130.1988 120.4819 108.471 131.0311 111.4729 112.8797 109.6011 108.7949 107.309 106.5178 110.8699 112.5743 110.7464 107.8486 107.0875 107.4822 111.5897 109.3754 112.9653 107.4537 108.719 106.469 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A78 A79 11 11 22 22 17 17 2 2 -1 -2 180.0894 estimate D2E/DX2|estimate D2E/DX2 180.2164 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 15 15 15 14 14 14 20 20 20 12 12 21 21 21 13 13 23 23 23 16 16 17 17 17 18 18 18 14 14 18 18 14 14 17 17 19 19 18 18 40 40 41 41 2 2 2 14 14 14 27 27 27 2 2 2 13 13 13 27 27 27 3 3 3 12 12 12 28 28 28 1 1 1 13 13 13 30 30 30 8 8 22 22 2 2 2 5 5 5 3 3 3 6 6 6 4 4 4 7 7 7 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 20 20 20 20 20 20 21 21 21 21 21 21 23 23 23 23 23 23 14 14 14 15 15 15 12 12 12 20 20 13 13 13 21 21 16 16 16 23 23 14 14 14 14 14 14 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 8 12 29 13 16 30 13 14 27 5 24 12 15 28 6 25 15 31 32 7 26 1 12 29 1 12 29 19 22 19 22 9 33 9 33 8 33 10 17 9 17 9 17 3 15 28 3 15 28 3 15 28 1 8 29 1 8 29 1 8 29 1 16 30 1 16 30 1 16 30 4 31 32 4 31 32 4 31 32 9 10 9 10 34 35 36 34 35 36 37 38 39 37 38 39 42 43 44 42 43 44 -116.305 4.1141 126.0764 -12.5885 109.3405 -131.879 -97.0366 149.5129 27.1324 8.7863 -170.6201 142.4877 -104.5582 19.2112 0.9201 -179.4732 -70.2689 52.3274 169.5286 -3.4691 175.2273 -178.6396 63.271 -63.5518 0.0523 -118.0372 115.14 179.7795 0.437 0.8542 -178.4883 -179.2458 -0.5671 -0.3755 178.3032 -0.2746 -178.9216 -174.4859 0.8331 -155.7688 29.8234 -16.2681 169.3241 -10.5045 -125.5005 110.5901 102.086 -12.9101 -136.8194 -133.8639 111.1401 -12.7693 124.3604 -118.577 6.6293 5.9205 122.983 -111.8107 -116.2313 0.8312 126.0375 -98.6689 142.9957 14.9385 15.6611 -102.6743 129.2686 139.6328 21.2974 -106.7597 -164.565 73.8557 -51.2284 -46.1 -167.6793 67.2366 82.1431 -39.4361 -164.5202 -1.0449 173.9232 178.2372 -6.7947 -147.9345 -25.1298 93.4153 32.7523 155.5569 -85.898 123.1132 2.1996 -118.1565 -57.3254 -178.239 61.4049 149.5146 -91.7284 26.6577 -31.9747 86.7823 -154.8315 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 235 264 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 44 44 44 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= 18528 NPrTT= 95866 LenC2= 15795 LenP2D= 48953. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 1.14D-03 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00075 0.00340 0.00404 0.00488 0.00650 0.00815 0.00896 0.00996 0.01028 0.01110 0.01373 0.01389 0.01571 0.01758 0.01789 0.01807 0.01859 0.01925 0.02019 0.02608 0.02896 0.03055 0.03509 0.03715 0.04167 0.04354 0.04564 0.04990 0.05139 0.05441 0.05592 0.05636 0.05769 0.06406 0.06649 0.07328 0.07389 0.07433 0.07455 0.07622 0.07695 0.07741 0.07952 0.08090 0.08304 0.10334 0.11366 0.11565 0.14021 0.14869 0.14975 0.15766 0.15936 0.15984 0.15999 0.16004 0.16009 0.16020 0.16054 0.16106 0.16372 0.16540 0.16562 0.17516 0.17922 0.20478 0.23719 0.23785 0.24441 0.24549 0.24958 0.24986 0.24997 0.25019 0.25071 0.25130 0.25223 0.25561 0.26380 0.26863 0.27787 0.29007 0.29856 0.31478 0.31746 0.31868 0.31923 0.32294 0.32541 0.33050 0.33065 0.33256 0.33305 0.33372 0.33415 0.33500 0.33550 0.33598 0.33686 0.34009 0.34506 0.34686 0.35252 0.35445 0.36479 0.37412 0.38732 0.38998 0.39580 0.40079 0.42339 0.43826 0.44077 0.45252 0.45501 0.45675 0.45790 0.46706 0.47733 0.51228 0.51692 0.56566 0.91685 1.00431 1.02688 1.24817 RFO step: Lambda=-2.82541798D-07. 1 2 3 0.00150812 0.00000129 0.00000000 0.00000077 0.00000021 0.00000021 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 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 2.75174 2.82478 2.76567 2.67383 2.80195 2.65723 2.80162 2.67303 2.36013 2.36479 2.36160 2.80900 2.70294 2.60938 2.55818 2.63754 2.59540 1.91940 1.92070 2.27293 2.92991 2.93903 2.08961 2.91061 2.08146 2.08790 2.91928 2.07981 2.08542 2.08211 2.69094 2.65740 2.05063 2.84313 2.85290 2.84512 2.07747 2.08299 2.09086 2.08530 2.07674 2.08649 2.07856 2.08978 2.08086 1.91462 2.01825 2.01384 2.01803 2.20267 2.21193 1.86391 1.84236 2.12234 2.06605 2.09476 2.01039 1.87496 1.90730 1.83530 1.88951 1.94629 1.88770 1.93320 1.90356 1.80522 1.97141 1.96030 1.89193 1.87097 1.90136 1.97263 1.90334 1.92209 1.84125 1.91798 1.85320 1.97453 1.95995 1.91161 1.90582 1.92270 1.82737 1.91279 1.96310 1.93038 1.82596 2.20604 2.25118 1.96431 2.13285 2.18583 2.11520 1.92800 2.23999 2.12393 1.92162 2.23715 2.13994 1.93604 2.20720 2.13075 1.92630 2.22564 1.92070 1.93398 1.88660 1.93067 1.91373 1.87708 1.90769 1.94325 1.90860 1.91868 1.87174 1.91246 1.92064 1.87803 1.94170 1.90245 1.93206 1.88746 3.18524 3.13064 -2.02872 0.10591 2.18543 -0.40190 1.73205 -2.48525 -1.42875 2.81640 0.70223 0.12081 -2.98960 2.83972 -1.47661 0.68944 0.02447 -3.12127 -1.34708 0.75440 2.83028 -0.11010 2.99994 3.14022 1.06883 -1.07518 -0.11906 -2.19046 1.94872 3.06213 -0.08338 0.01899 -3.12652 -3.06398 0.05702 -0.02152 3.09948 0.01433 -3.10593 -3.14066 -0.00136 -3.13733 0.00699 -0.00570 3.13862 -0.46765 -2.51859 1.64093 1.59274 -0.45821 -2.58187 -2.60817 1.62406 -0.49959 2.37819 -1.82147 0.31208 0.22846 2.31198 -1.83766 -1.81551 0.26801 2.40156 -1.49380 2.69223 0.51733 0.52503 -1.57213 2.53615 2.65613 0.55897 -1.61593 -3.06488 1.11075 -1.04422 -1.01210 -3.11965 1.00856 1.18884 -0.91871 -3.07369 -0.01109 3.12801 3.13456 -0.00953 -2.92661 -0.78572 1.26703 0.24874 2.38963 -1.84081 2.18102 0.05793 -2.05796 -0.96493 -3.08801 1.07928 2.76978 -1.44265 0.62189 -0.40552 1.66523 -2.55341 0.00004 -0.00007 -0.00003 0.00007 -0.00001 0.00011 -0.00004 0.00006 0.00001 -0.00002 -0.00004 -0.00002 0.00003 0.00002 -0.00001 -0.00001 -0.00006 -0.00003 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00003 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00008 -0.00007 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00004 0.00004 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00002 0.00000 0.00005 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00005 0.00003 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00006 -0.00006 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00002 -0.00001 0.00003 0.00001 -0.00002 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0.00015 -0.00002 0.00002 -0.00008 0.00001 0.00001 0.00001 0.00000 0.00002 -0.00003 0.00001 -0.00008 0.00000 0.00003 -0.00002 0.00000 -0.00002 0.00000 0.00004 0.00004 -0.00001 -0.00001 0.00026 0.00022 -0.00014 -0.00010 0.00034 -0.00012 -0.00011 -0.00005 0.00005 0.00008 -0.00013 -0.00018 0.00001 0.00009 0.00016 -0.00002 -0.00007 -0.00003 0.00013 -0.00007 0.00004 0.00004 -0.00010 -0.00025 -0.00014 -0.00004 0.00032 0.00016 -0.00008 0.00024 -0.00022 0.00015 0.00000 -0.00024 0.00009 0.00004 0.00002 -0.00002 -0.00004 -0.00002 0.00002 0.00005 0.00016 -0.00021 0.00007 -0.00010 0.00003 0.00002 0.00005 -0.00007 0.00003 0.00004 -0.00007 -0.00010 -0.00016 0.00025 0.00009 0.00000 -0.00002 0.00001 -0.00001 0.00006 -0.00006 -0.00003 0.00004 0.00013 -0.00005 0.00007 0.00000 -0.00002 -0.00013 0.00003 0.00006 0.00006 -0.00013 -0.00004 0.00001 -0.00064 -0.00075 -0.00142 -0.00126 -0.00146 0.00144 0.00145 0.00153 -0.00081 -0.00092 -0.00089 -0.00096 -0.00080 -0.00010 0.00000 -0.00008 -0.00098 -0.00206 -0.00031 -0.00032 -0.00030 -0.00051 0.00168 0.00039 0.00053 0.00030 0.00181 0.00195 0.00171 0.00076 0.00123 -0.00042 0.00005 -0.00066 -0.00098 0.00056 0.00024 -0.00046 -0.00012 0.00022 0.00017 -0.00091 -0.00085 -0.00043 -0.00037 0.00041 0.00025 0.00032 0.00044 0.00028 0.00035 0.00043 0.00027 0.00035 0.00049 0.00029 0.00066 0.00060 0.00040 0.00077 0.00057 0.00036 0.00074 -0.00109 -0.00097 -0.00089 -0.00104 -0.00092 -0.00084 -0.00102 -0.00090 -0.00082 0.00025 0.00022 0.00023 0.00039 0.00037 0.00038 0.00014 0.00012 0.00013 0.00015 0.00010 -0.00033 -0.00039 0.00048 0.00040 0.00047 0.00065 0.00057 0.00064 0.00173 0.00167 0.00182 0.00059 0.00054 0.00068 -0.00255 -0.00265 -0.00257 -0.00021 -0.00031 -0.00023 2.75193 2.82457 2.76566 2.67383 2.80190 2.65765 2.80166 2.67315 2.36018 2.36473 2.36162 2.80887 2.70287 2.60951 2.55815 2.63743 2.59538 1.91941 1.92071 2.27297 2.92993 2.93905 2.08962 2.91076 2.08144 2.08793 2.91920 2.07982 2.08543 2.08211 2.69094 2.65742 2.05061 2.84314 2.85282 2.84512 2.07750 2.08297 2.09086 2.08528 2.07674 2.08652 2.07860 2.08978 2.08084 1.91488 2.01847 2.01369 2.01792 2.20301 2.21182 1.86380 1.84231 2.12239 2.06612 2.09463 2.01021 1.87497 1.90739 1.83546 1.88949 1.94622 1.88767 1.93333 1.90349 1.80527 1.97145 1.96020 1.89168 1.87083 1.90133 1.97295 1.90350 1.92201 1.84149 1.91775 1.85335 1.97452 1.95971 1.91169 1.90587 1.92272 1.82734 1.91274 1.96308 1.93041 1.82601 2.20620 2.25097 1.96438 2.13275 2.18585 2.11521 1.92805 2.23992 2.12395 1.92166 2.23707 2.13984 1.93588 2.20745 2.13084 1.92629 2.22562 1.92072 1.93397 1.88666 1.93060 1.91370 1.87711 1.90782 1.94320 1.90868 1.91868 1.87171 1.91233 1.92067 1.87810 1.94177 1.90232 1.93202 1.88747 3.18460 3.12989 -2.03014 0.10465 2.18397 -0.40046 1.73351 -2.48372 -1.42956 2.81548 0.70134 0.11984 -2.99040 2.83962 -1.47661 0.68936 0.02349 -3.12334 -1.34739 0.75408 2.82998 -0.11062 3.00162 3.14061 1.06936 -1.07488 -0.11725 -2.18850 1.95044 3.06289 -0.08215 0.01858 -3.12646 -3.06464 0.05604 -0.02096 3.09972 0.01388 -3.10605 -3.14044 -0.00119 -3.13824 0.00614 -0.00613 3.13825 -0.46724 -2.51834 1.64126 1.59317 -0.45793 -2.58151 -2.60774 1.62434 -0.49925 2.37869 -1.82119 0.31274 0.22906 2.31237 -1.83689 -1.81494 0.26837 2.40229 -1.49489 2.69126 0.51644 0.52399 -1.57305 2.53531 2.65511 0.55807 -1.61675 -3.06464 1.11097 -1.04399 -1.01171 -3.11928 1.00894 1.18897 -0.91860 -3.07356 -0.01094 3.12811 3.13422 -0.00992 -2.92614 -0.78532 1.26750 0.24939 2.39020 -1.84017 2.18275 0.05960 -2.05615 -0.96433 -3.08748 1.07996 2.76723 -1.44530 0.61932 -0.40572 1.66493 -2.55363 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000107 0.000022 0.006682 0.001508 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.307173e-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 1 1 2 2 3 3 4 4 5 6 7 8 8 8 9 9 10 10 10 11 12 12 12 13 13 14 15 15 16 16 17 17 18 20 21 23 24 24 24 25 25 25 26 26 26 14 15 12 20 13 21 16 23 20 21 23 14 17 18 18 19 19 40 41 22 13 14 27 15 28 29 16 30 31 32 19 22 33 24 25 26 34 35 36 37 38 39 42 43 44 1.4562 1.4948 1.4635 1.4149 1.4827 1.4061 1.4826 1.4145 1.2489 1.2514 1.2497 1.4865 1.4303 1.3808 1.3537 1.3957 1.3734 1.0157 1.0164 1.2028 1.5504 1.5553 1.1058 1.5402 1.1015 1.1049 1.5448 1.1006 1.1036 1.1018 1.424 1.4062 1.0851 1.5045 1.5097 1.5056 1.0993 1.1023 1.1064 1.1035 1.099 1.1041 1.0999 1.1059 1.1011 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 14 12 13 16 14 14 17 18 19 19 40 2 2 2 13 13 14 3 3 3 12 12 15 1 1 1 8 8 12 1 1 1 13 13 16 4 4 4 15 15 31 8 8 19 8 8 9 9 9 10 2 2 5 3 3 6 4 4 7 20 20 20 34 34 35 21 21 21 37 37 38 23 23 23 42 42 43 1 2 3 4 8 8 8 9 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 15 20 21 23 17 18 18 19 40 41 41 13 14 27 14 27 27 12 15 28 15 28 28 8 12 29 12 29 29 13 16 30 16 30 30 15 31 32 31 32 32 19 22 22 9 33 33 10 17 17 5 24 24 6 25 25 7 26 26 34 35 36 35 36 36 37 38 39 38 39 39 42 43 44 43 44 44 109.6996 115.6374 115.3843 115.6244 126.2037 126.7344 106.7939 105.5596 121.6011 118.3757 120.0208 115.1867 107.4273 109.2804 105.155 108.2607 111.5143 108.1571 110.7642 109.0662 103.4317 112.9537 112.317 108.3997 107.1989 108.9401 113.0231 109.0534 110.1277 105.496 109.892 106.1805 113.132 112.297 109.527 109.1957 110.1627 104.7004 109.5945 112.4775 110.6027 104.6199 126.3967 128.983 112.5464 122.2032 125.2387 121.1917 110.4662 128.3419 121.6921 110.1006 128.179 122.6093 110.9271 126.4631 122.083 110.3686 127.5199 110.0481 110.8091 108.094 110.6191 109.6486 107.5485 109.3027 111.3401 109.355 109.932 107.2426 109.5758 110.0444 107.6033 111.2515 109.0021 110.699 108.1436 -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 = 0.0001|-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 = 0.0001|-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 A78 11 22 17 2 -1 182.5005 -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 15 15 15 14 14 14 20 20 20 12 12 21 21 21 13 13 23 23 23 16 16 17 17 17 18 18 18 14 14 18 18 14 14 17 17 19 19 18 18 40 40 41 41 2 2 2 14 14 14 27 27 27 2 2 2 13 13 13 27 27 27 3 3 3 12 12 12 28 28 28 1 1 1 13 13 13 30 30 30 8 8 22 22 2 2 2 5 5 5 3 3 3 6 6 6 4 4 4 7 7 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 20 20 20 20 20 20 21 21 21 21 21 21 23 23 23 23 23 14 14 14 15 15 15 12 12 12 20 20 13 13 13 21 21 16 16 16 23 23 14 14 14 14 14 14 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 8 12 29 13 16 30 13 14 27 5 24 12 15 28 6 25 15 31 32 7 26 1 12 29 1 12 29 19 22 19 22 9 33 9 33 8 33 10 17 9 17 9 17 3 15 28 3 15 28 3 15 28 1 8 29 1 8 29 1 8 29 1 16 30 1 16 30 1 16 30 4 31 32 4 31 32 4 31 32 9 10 9 10 34 35 36 34 35 36 37 38 39 37 38 39 42 43 44 42 43 -116.2372 6.0682 125.2157 -23.027 99.2393 -142.3942 -81.8616 161.3677 40.2349 6.9217 -171.2915 162.7039 -84.6038 39.5018 1.4021 -178.8359 -77.1822 43.2239 162.1628 -6.3084 171.8839 179.9215 61.2394 -61.6031 -6.8217 -125.5038 111.6537 175.4473 -4.7772 1.0883 -179.1363 -175.5532 3.2671 -1.233 177.5873 0.8213 -177.9565 -179.9468 -0.0778 -179.7559 0.4005 -0.3269 179.8296 -26.7942 -144.3048 94.0186 91.2572 -26.2535 -147.9301 -149.4374 93.0519 -28.6246 136.2605 -104.3627 17.8806 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 348.1830999999998 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10.108564 4.166114 9.624539 8.246611 11.185834 10.788422 6.005650 8.197121 6.110682 8.436164 7.355786 6.347715 4.765093 9.044830 8.762557 7.554904 11.930263 10.859495 11.771081 1.760027 0.000000 6.564331 8.061564 6.058868 3.319565 7.677229 4.148795 2.675253 8.261792 9.409688 11.234764 10.684106 6.965763 5.579693 7.514697 5.163087 4.577637 9.418927 8.324428 10.029431 8.336474 5.335995 10.016790 2.147507 9.725037 6.440291 1.099926 6.996253 4.999859 8.316144 4.777297 4.685888 5.338087 7.741169 10.022876 9.917364 10.448605 6.651912 7.385253 6.343765 11.791427 11.655894 0.000000 5.824877 6.651627 4.637994 2.819951 6.126753 2.593001 3.009397 7.461428 8.941338 10.550309 9.441093 5.739894 4.304499 6.546051 4.335578 4.113176 8.528171 7.810193 9.340845 6.788630 3.833234 8.915763 2.120552 8.116129 4.976557 1.105866 5.830740 3.600101 7.276523 4.060287 4.609494 4.816162 7.403243 8.349481 8.296748 8.912348 5.085354 5.920107 5.091955 10.985306 11.105130 1.795796 0.000000 6.225899 7.220997 5.707426 2.518965 6.468740 4.077930 3.291621 7.492257 8.604190 10.178327 9.592840 6.123799 4.934050 6.896072 4.799868 3.990538 8.471426 7.643245 9.071187 7.302336 5.231812 8.982021 2.163580 8.731859 6.542921 1.101141 5.910319 4.121229 7.805110 4.805091 4.401523 4.433619 7.252997 8.954262 9.102206 9.396277 6.694702 7.390822 6.748126 10.660488 10.623765 1.810676 1.787132 0.000000 0.2757685 0.1472485 0.1098255 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 283 283 284 284 284 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 18528 NPrTT= 95866 LenC2= 15658 LenP2D= 48263. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 1.53D-03 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 283 283 283 283 283 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1325.82254319218 -1325.63287401925 0.189669172927 -1326.12306335909 -0.490189339834 -1326.13433057275 -0.011267213657 -1326.30543241023 -0.171101837481 -1326.31248310560 -0.007050695374 -1326.31367358344 -0.001190477839 -1326.31387585672 -0.000202273283 -1326.31389507921 -0.000019222488 -1326.31393833414 -0.000043254925 -1326.31393700841 0.000001325723 -1326.31393946863 -0.000002460217 -1326.31394171822 -0.000002249593 -1326.31394197989 -0.000000261663 -1326.31394198668 -0.000000006793 -1326.31394198755 -0.000000000873 -1326.31394198771 -0.000000000161 -1326.31394198769 0.000000000027 -1326.31394199 18 1.321645863180e+03 -8.125945128387e+03 2.966755964445e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285038 IEndB= 285038 NGot= 402653184 MDV= 402472699 LenX= 402472699 LenY= 402384642 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. -1.31961553e-01 -4.72148903e-01 4.98660989e-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 8 8 8 8 8 8 8 7 7 7 7 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 -0.005894575 0.003415918 0.012117179 -0.010224341 -0.007151995 0.011618298 -0.011329261 -0.006946096 0.009629390 0.003973586 0.002923158 -0.023667338 0.026873593 0.007823030 -0.064935651 0.048108233 0.019911595 -0.038543503 0.011439587 -0.000574287 0.068621104 -0.006818497 0.006628601 -0.002289557 -0.001744105 -0.002148170 -0.003998520 0.000812318 0.001218772 0.012242669 -0.029478870 -0.085775766 -0.020208810 -0.008011986 0.006741177 -0.002115067 0.006739134 0.007678885 -0.006896288 -0.008106802 0.007626279 0.003440742 0.007722256 0.005648219 0.008988668 -0.001763928 0.006313194 0.000326864 0.003742403 0.006927382 0.003251646 -0.009650208 -0.009842373 -0.006515301 0.009050526 0.005412601 0.001929837 -0.018061923 -0.005123816 0.053295310 -0.037009992 -0.016909393 0.030074296 0.026962769 0.079642036 0.018546624 -0.007885423 0.002052608 -0.053326165 -0.012779732 -0.021152759 0.000031570 0.004364663 -0.018921569 0.012402302 0.020581825 -0.009657767 -0.012005574 0.001149066 0.000865749 0.008536580 -0.006403112 0.000233512 0.008078959 0.002442117 0.000571327 -0.013353248 0.002676141 0.000938777 -0.013193637 -0.002715536 -0.001432496 0.001513806 -0.003162777 -0.001966632 0.005463013 -0.001128507 -0.001220401 0.000379991 0.000789714 0.000082315 -0.002381646 0.002251535 0.003445181 -0.000681663 0.003061046 0.002313269 -0.001002481 0.002176946 0.000382161 -0.001835615 0.000808027 0.003625293 -0.003222708 0.002267917 0.000895412 -0.001278657 -0.004551128 -0.008770888 -0.005453348 0.002514695 0.007445477 -0.001491029 0.000718160 0.000254365 0.002637930 -0.001541543 0.004634197 0.003205777 -0.002964013 0.001943917 0.002063248 0.085775766 0.018284953 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1326.34549993967 -1326.34553479346 -0.000034853796 -1326.34553438510 0.000000408363 -1326.34553496115 -0.000000576049 -1326.34553505556 -0.000000094407 -1326.34553507622 -0.000000020662 -1326.34553507885 -0.000000002633 -1326.34553507899 -0.000000000137 -1326.34553507909 -0.000000000102 -1326.34553508 9 1.320493471014e+03 -8.039790844037e+03 2.924388223530e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285038 IEndB= 285038 NGot= 402653184 MDV= 402472699 LenX= 402472699 LenY= 402384642 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.828595 -18.823335 -18.816151 -18.809700 -18.781371 -18.775796 -18.769422 -14.082328 -14.028524 -14.018693 -14.006621 -10.051972 -10.044049 -10.038375 -10.029581 -9.999625 -9.993475 -9.992205 -9.988121 -9.977049 -9.975217 -9.970168 -9.958565 -9.922835 -9.909303 -9.906255 -1.034992 -1.024770 -1.016779 -0.997436 -0.959278 -0.953021 -0.947158 -0.940064 -0.867311 -0.840254 -0.818912 -0.764419 -0.739122 -0.713433 -0.708634 -0.689549 -0.685950 -0.650286 -0.608249 -0.595916 -0.592393 -0.565771 -0.559216 -0.538306 -0.522273 -0.510780 -0.501421 -0.476236 -0.472390 -0.465503 -0.450394 -0.447949 -0.446136 -0.444147 -0.440401 -0.433209 -0.427809 -0.418298 -0.417724 -0.411916 -0.404559 -0.402876 -0.400064 -0.393369 -0.384042 -0.374372 -0.367482 -0.364821 -0.357814 -0.350151 -0.340066 -0.335265 -0.333208 -0.325068 -0.323254 -0.320372 -0.313609 -0.312470 -0.309372 -0.305308 -0.282834 -0.277999 -0.273704 -0.253659 -0.248920 -0.243680 -0.242467 -0.238558 -0.236615 -0.189512 -0.067532 -0.066294 -0.058522 -0.052870 -0.042814 -0.015293 -0.007098 0.008365 0.040173 0.051226 0.066712 0.068323 0.074300 0.084908 0.085842 0.088386 0.093904 0.103660 0.104774 0.107742 0.113451 0.118576 0.121539 0.123595 0.133343 0.136017 0.137816 0.145433 0.148086 0.152701 0.154847 0.158092 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5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13241 0.85930 0.94645 0.92619 0.93624 1.26242 1.20676 0.17472 0.43456 0.38591 1.13242 0.85923 0.95150 0.91313 1.23007 1.01785 1.16736 0.42767 0.21884 0.33048 1.13243 0.85921 0.95317 0.91305 1.10576 1.12454 1.17875 0.26522 0.34102 0.39068 1.13244 0.85925 0.95344 0.89795 0.96690 1.25658 1.18467 0.15130 0.46417 0.38738 1.13254 0.85915 0.97679 0.86082 1.04760 1.22431 1.10450 0.31159 0.40512 0.31375 1.13251 0.85918 0.97318 0.86455 1.15235 1.15114 1.07910 0.32047 0.35995 0.35190 1.13253 0.85916 0.97594 0.86032 1.30262 1.02632 1.04867 0.44151 0.35599 0.24336 1.15925 0.83093 0.83268 0.71463 1.01907 0.98292 1.07336 0.21781 0.06760 0.30825 1.15980 0.83030 0.88775 0.76145 0.90303 1.10612 0.90488 0.07081 0.28767 0.19688 1.15900 0.83143 0.81582 0.72315 1.03284 0.99658 1.13779 0.28590 0.20750 0.42349 1.16039 0.82967 0.94485 0.78037 0.84180 0.99439 0.87867 0.22393 0.17570 0.24161 1.17439 0.81393 0.74070 0.60820 0.85027 0.75317 0.96466 0.02792 0.01008 0.17800 1.17441 0.81393 0.74322 0.59866 0.91821 0.77654 0.86735 0.07955 0.00549 0.07962 1.17446 0.81399 0.75023 0.59491 0.81136 0.83566 0.87869 0.05276 0.10418 0.11939 1.17448 0.81386 0.75025 0.56978 0.76444 0.87630 0.90210 0.09135 0.02536 0.16534 1.17441 0.81410 0.74840 0.62443 0.75406 0.93030 0.90645 0.08653 0.14149 0.17581 1.17406 0.81439 0.73613 0.25012 0.84869 0.89600 0.92883 0.00757 -0.02817 0.15346 1.17440 0.81423 0.78188 0.43108 0.90614 0.80373 0.86267 0.11671 0.10396 0.16924 1.17439 0.81412 0.77139 0.31575 0.84511 0.88286 0.82845 0.05204 0.14858 0.12515 1.17472 0.81396 0.81753 0.22544 0.80340 0.84470 0.76624 0.08860 0.06112 0.09067 1.17470 0.81399 0.81626 0.22267 0.78800 0.83929 0.79402 0.06863 0.07568 0.09715 1.17453 0.81373 0.78430 0.26407 0.81709 0.91888 0.81477 0.23641 0.14825 0.21545 1.17473 0.81399 0.81839 0.21719 0.84067 0.73858 0.83242 0.04891 0.12848 0.05858 1.17414 0.81431 0.72514 0.73482 0.92110 0.88159 0.95227 0.20178 0.15931 0.20749 1.17416 0.81435 0.72762 0.71964 0.96128 0.88304 0.90639 0.22470 0.16694 0.18518 1.17415 0.81433 0.72625 0.72701 0.88705 0.93855 0.92808 0.16326 0.21785 0.19034 0.50740 0.19100 0.50483 0.18020 0.51025 0.19671 0.51181 0.17583 0.50712 0.23645 0.51495 0.23934 0.50724 0.20820 0.50514 0.25301 0.50334 0.25184 0.49552 0.20773 0.50193 0.24563 0.50573 0.23489 0.50170 0.24505 0.48999 0.17287 0.48721 0.17816 0.50483 0.25374 0.49731 0.21583 0.50444 0.24998 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 O O O O O O O N N N N 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 -0.264941 -0.248536 -0.263838 -0.254081 -0.236165 -0.244328 -0.246423 -0.206482 -0.108688 -0.613515 -0.071379 -0.121320 -0.056982 -0.135636 -0.133254 -0.355992 0.218912 -0.164049 0.042153 0.313619 0.309620 -0.187471 0.328072 -0.771954 -0.763300 -0.766870 0.301597 0.314976 0.293040 0.312368 0.256432 0.245712 0.284565 0.241855 0.244815 0.296749 0.252448 0.259381 0.253246 0.337146 0.334631 0.241437 0.286856 0.245574 0.00000 -1.78039885e-01 -5.84839637e-01 1.03241216e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4525 -1.4865 0.2624 1.5759 -144.7162 -145.1762 -155.3826 -13.0925 3.0421 -16.9423 3.7088 3.2488 -6.9576 -13.0925 3.0421 -16.9423 -29.8813 -121.5642 15.8401 7.9590 38.9310 -72.6427 -5.0002 -11.3290 -0.0582 -3.8942 -6821.8849 -3854.1022 -1266.6447 -168.8541 -551.7909 295.1537 -64.4445 -623.4900 -88.3342 -1827.2682 -1378.5218 -850.4631 -333.5178 -103.6832 -12.3715 0 -1326.3455351 9.895E-9 3.788E-5 2.7574062,2.4153679,-5.1727741,-9.7339663,2.2617304,-12.5962166 C01 [X(C15H18N4O7)] -0.1780399 -0.5848396 0.1032412 @ 0.000078999 0.000056745 -0.000048522 0.000060426 0.000055563 0.000040082 -0.000121046 0.000010319 -0.000029785 -0.000074844 0.000003005 -0.000056804 -0.000013620 0.000028749 -0.000014402 -0.000025392 -0.000001011 -0.000010778 0.000004255 0.000018663 -0.000055204 -0.000013861 -0.000048049 0.000077024 -0.000013309 -0.000034782 0.000022748 0.000032990 -0.000016437 -0.000014280 0.000016052 0.000016094 -0.000016425 -0.000053057 -0.000020189 0.000033431 0.000017798 0.000003566 0.000047620 -0.000072425 0.000011167 -0.000058388 -0.000042947 0.000019448 0.000012324 0.000016543 0.000023904 -0.000000110 0.000053937 -0.000056523 -0.000048190 0.000040686 0.000054183 -0.000038943 -0.000086498 0.000047234 -0.000042448 0.000025230 -0.000097302 -0.000012302 0.000138942 -0.000053364 -0.000023438 -0.000055534 0.000028010 0.000040256 0.000020881 -0.000085740 0.000155536 -0.000009642 -0.000026169 -0.000006231 -0.000022221 -0.000000536 0.000003497 -0.000005864 0.000040446 -0.000048997 0.000024200 -0.000001715 -0.000007738 0.000012924 0.000004973 0.000002312 0.000012635 -0.000018054 0.000012107 0.000004471 -0.000001567 -0.000002005 -0.000010560 -0.000008368 0.000012348 0.000003171 0.000009458 -0.000002836 0.000005117 -0.000011588 -0.000003641 0.000010929 0.000005846 0.000005452 0.000001465 0.000012676 -0.000000644 -0.000002410 0.000010204 0.000002812 0.000009304 0.000017303 0.000011023 0.000007298 0.000006287 -0.000000969 -0.000000925 0.000004881 0.000021538 0.000016605 0.000014422 0.000015948 0.000001123 -0.000025718 0.000012971 0.000007455 0.000010343 -0.000001970 0.000004280 0.000008508 0.000011859 -0.000003559 -0.000014886 0.000004163 348.1830999999998 AuxInfo=1/0/N:26,25,24,22,16,18,23,21,20,17,15,13,12,19,14,11,10,9,8,7,6,5,4,3,2,1/CRV:4.2,6.3,7.3,8.3,9.3,10.3,14.3,16.1,18.2,20.1,21.1,22.1/rA:44OOOOO1O1O1NN2NN1CCCCCC3C3C3C3C3C2C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s2;s3s12;s1s8s12;s1s13;s4s15;s8;s8s9;s9s10s17;s2s5;s3s6;s11s17;s4s7;s20;s21;s23;s12;s13;s14;s15;s16;s16;s18;s24;s24;s24;s25;s25;s25;s10;s10;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000266932 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C15H18N4O7)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 348.1830999999998 0 1 AuxInfo=1/0/N:26,25,24,22,16,18,23,21,20,17,15,13,12,19,14,11,10,9,8,7,6,5,4,3,2,1/CRV:4.2,6.3,7.3,8.3,9.3,10.3,14.3,16.1,18.2,20.1,21.1,22.1/rA:44OOOOO1O1O1NN2NN1CCCCCC3C3C3C3C3C2C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s2;s3s12;s1s8s12;s1s13;s4s15;s8;s8s9;s9s10s17;s2s5;s3s6;s11s17;s4s7;s20;s21;s23;s12;s13;s14;s15;s16;s16;s18;s24;s24;s24;s25;s25;s25;s10;s10;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28585.inp" -scrdir="/scratch/" chk=000266932-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 000266932 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 16 16 16 16 16 16 16 14 14 14 14 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 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 2 2 2 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 (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| 0.000248 0.000071 0.077910 0.026135 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.524952e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2468.5636064412 296 696 296 96 96 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 44 44 44 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 0 348.1830999999998 AuxInfo=1/0/N:26,25,24,22,16,18,23,21,20,17,15,13,12,19,14,11,10,9,8,7,6,5,4,3,2,1/CRV:4.2,6.3,7.3,8.3,9.3,10.3,14.3,16.1,18.2,20.1,21.1,22.1/rA:44OOOOO1O1O1NN2NN1CCCCCC3C3C3C3C3C2C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s2;s3s12;s1s8s12;s1s13;s4s15;s8;s8s9;s9s10s17;s2s5;s3s6;s11s17;s4s7;s20;s21;s23;s12;s13;s14;s15;s16;s16;s18;s24;s24;s24;s25;s25;s25;s10;s10;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.545146 0.000000 3.125286 2.711602 0.000000 3.783744 5.311049 4.089639 0.000000 5.098804 2.327790 3.659569 5.195786 0.000000 4.550926 4.768709 2.332334 3.454512 4.772865 0.000000 4.325567 6.723283 4.800012 2.332472 7.081189 3.769550 0.000000 2.386709 3.376307 4.611303 5.043077 4.857264 6.322510 6.258369 0.000000 4.132763 5.565293 6.787319 6.222286 6.738479 8.254891 7.347467 2.274363 0.000000 5.950812 6.056869 8.023081 7.934289 6.974508 9.706830 9.414668 3.607114 2.412451 0.000000 5.447156 3.239747 5.899649 7.543615 4.182130 7.903095 9.201811 3.660637 4.865423 3.997556 0.000000 2.424574 1.463531 2.456650 4.000743 2.720212 4.221343 5.478287 2.537074 4.698196 5.659072 3.856984 0.000000 2.415992 2.545018 1.482730 2.969804 3.222326 2.731269 4.218082 3.652019 5.685595 6.996667 5.386539 1.550440 0.000000 1.456157 2.433966 3.191134 4.495989 4.217406 5.063171 5.540058 1.486458 3.705449 5.019011 3.996763 1.555268 2.466481 0.000000 1.494811 3.691498 2.487987 2.467891 4.643486 3.268058 3.186643 3.409725 5.124229 6.889006 6.114604 2.426023 1.540231 2.412949 0.000000 2.488438 4.687027 3.825195 1.482553 5.143993 4.004358 2.736738 3.742066 4.897171 6.771393 6.668561 3.253363 2.574538 3.306915 1.544816 0.000000 3.770937 3.631577 5.539618 6.132631 4.916120 7.359938 7.578841 1.430336 2.316387 2.518041 2.608359 3.229897 4.629289 2.601356 4.697066 4.955076 0.000000 2.789464 4.711398 5.569199 5.173408 6.040945 7.012706 6.166485 1.380823 1.353732 3.499588 4.814785 3.693674 4.508228 2.563493 3.829032 3.767080 2.256953 0.000000 4.579950 5.034273 6.773284 6.735996 6.143467 8.443317 8.122593 2.258713 1.395726 1.373427 3.658409 4.473627 5.742665 3.707977 5.548158 5.505269 1.423985 2.189586 0.000000 4.785504 1.414928 3.399254 5.752979 1.248930 5.045271 7.415989 4.469416 6.500446 6.670400 3.455179 2.436370 3.251499 3.725028 4.640521 5.432202 4.468308 5.782930 5.820401 0.000000 4.174503 4.004008 1.406143 4.181190 4.434663 1.251392 4.529089 5.902522 7.999599 9.338358 7.228611 3.735815 2.441986 4.510106 3.204540 4.338754 6.885350 6.745875 8.076335 4.408023 0.000000 4.545496 3.141583 5.559060 6.787915 4.325060 7.520127 8.372109 2.531868 3.685748 3.160699 1.202781 3.311583 4.856019 3.144970 5.328285 5.778936 1.406234 3.621661 2.554344 3.711502 6.924080 0.000000 4.473036 6.299721 4.535142 1.414509 6.278091 3.310963 1.249702 6.142147 7.315811 9.188163 8.777147 5.065875 3.785540 5.446400 3.114643 2.452070 7.343257 6.193117 7.945702 6.787145 4.243656 8.023562 0.000000 5.936803 2.393490 4.443175 7.238552 2.479182 6.188642 8.808256 5.450559 7.422818 7.242345 3.465670 3.742052 4.609249 4.767916 5.970610 6.876588 5.201822 6.819089 6.560465 1.504518 5.391441 4.133925 8.225702 0.000000 5.221264 4.729761 2.402681 5.663286 5.326237 2.467931 5.720333 6.948167 9.121279 10.374202 7.931546 4.828448 3.771145 5.482804 4.503850 5.765297 7.867911 7.863065 9.129395 5.086966 1.509690 7.765710 5.585153 5.720033 0.000000 5.794982 7.053614 5.204561 2.397930 6.596511 3.423514 2.473931 7.366563 8.603842 10.321341 9.640873 5.965539 4.616711 6.620547 4.345837 3.764239 8.467101 7.527190 9.129244 7.282827 4.600745 9.005565 1.505573 8.688468 5.841823 0.000000 3.066809 2.105561 3.346690 3.872140 2.473985 4.729339 5.709728 2.584211 4.425601 5.204940 3.704216 1.105776 2.168182 2.214271 2.932264 3.237679 3.017415 3.623001 4.123210 2.577122 4.472057 3.126797 5.130227 3.965234 5.680170 5.949561 0.000000 3.356950 3.121807 2.116289 2.530319 2.946225 2.446504 4.151682 4.378500 6.255082 7.472066 5.856880 2.224651 1.101458 3.399777 2.207702 2.680127 5.235266 5.167163 6.288210 3.385067 2.576111 5.401978 3.417800 4.821382 4.015948 3.959423 2.382044 0.000000 2.094169 2.429744 3.353930 5.456990 4.605006 5.491088 6.292031 2.121928 4.239625 5.323088 3.879171 2.195956 3.100631 1.104871 3.185135 4.300353 2.919426 3.211412 4.095677 3.833117 4.715227 3.191919 6.294364 4.575239 5.411954 7.450114 3.031643 4.121498 0.000000 2.088698 4.432359 2.583134 2.777468 5.426798 2.926455 2.645524 4.339172 5.992114 7.869161 7.052544 3.348030 2.206789 3.247704 1.100588 2.175855 5.674760 4.659424 6.509301 5.387108 2.913796 6.297975 2.891975 6.642783 4.078127 4.122947 3.973982 2.795440 3.796887 0.000000 2.762683 5.578288 4.620188 2.131590 6.220625 4.715385 2.473059 4.123741 4.906712 7.025251 7.397359 4.147246 3.518779 3.849247 2.178931 1.103558 5.415044 3.800029 5.760565 6.439257 5.069512 6.412561 2.626453 7.849805 6.416385 4.082609 4.189540 3.735058 4.776494 2.461516 0.000000 2.774497 4.488089 4.278635 2.059362 4.789813 4.724465 3.762232 3.225038 4.193285 5.897497 6.017096 3.039131 2.848865 3.158885 2.214027 1.101804 4.251180 3.239706 4.706969 5.138425 4.984286 5.100380 3.314442 6.586803 6.427185 4.453796 2.687912 2.878378 4.250201 3.109178 1.813155 0.000000 2.499838 5.208131 5.533504 4.784947 6.546882 6.751999 5.428071 2.163627 2.169175 4.503603 5.784802 4.043414 4.502669 2.861865 3.485612 3.326820 3.295282 1.085148 3.243103 6.342879 6.576187 4.612797 5.624922 7.465389 7.708623 7.042647 4.096716 5.172501 3.540175 4.143991 3.083294 3.050117 0.000000 6.852703 3.334544 5.082606 7.724760 2.665595 6.534299 9.378419 6.406495 8.327730 8.047476 4.275176 4.567720 5.271496 5.740131 6.721843 7.542745 6.122638 7.754319 7.438423 2.146194 5.832102 5.026352 8.693106 1.099348 6.102097 8.984309 4.660878 5.285745 5.626809 7.372883 8.567468 7.242593 8.397936 0.000000 5.927452 2.562684 4.247578 7.562116 3.259119 6.124577 8.887300 5.711393 7.790234 7.758412 3.990302 4.006128 4.734470 4.846364 6.041215 7.143721 5.600405 7.087669 7.000364 2.157980 5.162164 4.597849 8.423346 1.102270 5.231979 8.929653 4.494699 5.104273 4.440415 6.573332 8.060871 6.995664 7.658013 1.810257 0.000000 6.153664 2.735904 5.182526 7.744627 3.079927 7.061353 9.378517 5.247972 7.027098 6.540916 2.602947 4.032065 5.174142 4.833309 6.399990 7.231761 4.728685 6.600655 6.016007 2.126447 6.268011 3.487171 8.826960 1.106435 6.657642 9.394845 4.137640 5.467155 4.590001 7.163410 8.157040 6.815736 7.368961 1.802988 1.781751 0.000000 6.162429 5.262234 3.166393 6.169062 5.449359 2.785415 6.354348 7.762655 9.953534 11.091722 8.438969 5.475664 4.432173 6.327790 5.332625 6.471566 8.595990 8.728594 9.888444 5.337626 2.144352 8.383332 6.072543 5.867862 1.103495 6.069363 6.218442 4.447285 6.294857 4.971394 7.194694 7.084390 8.622559 6.053620 5.420041 6.892430 0.000000 5.134979 4.297345 2.430127 6.236937 5.230568 3.340383 6.410313 6.674225 8.899354 10.012298 7.372200 4.656191 3.911188 5.199431 4.712224 6.113675 7.494948 7.681958 8.805232 4.742596 2.166653 7.285248 6.321167 5.162434 1.098963 6.729701 5.604107 4.361188 4.923302 4.405395 6.771994 6.680399 7.621120 5.631425 4.516042 6.046664 1.803400 0.000000 5.519713 5.613858 3.121757 5.955098 6.345115 2.822996 5.564687 7.482729 9.576438 11.006187 8.793190 5.568177 4.408888 6.015476 4.817511 6.056679 8.517674 8.269753 9.715997 6.105182 2.145489 8.540343 5.634735 6.762368 1.104121 5.911316 6.451773 4.705146 5.930055 4.156347 6.548110 6.852756 7.983566 7.186804 6.230432 7.663188 1.777384 1.799973 0.000000 6.497515 6.047755 8.261121 8.473751 6.860867 10.027756 10.068636 4.111241 3.338969 1.015701 3.526388 5.874399 7.309579 5.400712 7.398781 7.378456 2.800380 4.281645 2.092822 6.511067 9.598894 2.964700 9.769287 6.904547 10.572590 10.832955 5.402635 7.755437 5.605638 8.404132 7.743483 6.487189 5.333605 7.652887 7.462650 6.096420 11.231635 10.152395 11.275975 0.000000 6.538787 6.990074 8.820932 8.402964 7.876452 10.415911 9.801923 4.296297 2.596677 1.016391 5.011666 6.483254 7.738934 5.762273 7.484317 7.226727 3.398733 3.883528 2.060629 7.628827 10.108564 4.166114 9.624539 8.246611 11.185834 10.788422 6.005650 8.197121 6.110682 8.436164 7.355785 6.347715 4.765093 9.044830 8.762557 7.554904 11.930263 10.859495 11.771081 1.760027 0.000000 6.564331 8.061564 6.058867 3.319565 7.677229 4.148795 2.675252 8.261792 9.409688 11.234763 10.684106 6.965763 5.579693 7.514696 5.163087 4.577637 9.418927 8.324428 10.029431 8.336473 5.335995 10.016790 2.147506 9.725036 6.440291 1.099926 6.996253 4.999858 8.316144 4.777296 4.685888 5.338087 7.741169 10.022875 9.917364 10.448605 6.651912 7.385252 6.343764 11.791427 11.655894 0.000000 5.824878 6.651627 4.637993 2.819952 6.126753 2.593001 3.009397 7.461429 8.941338 10.550309 9.441093 5.739894 4.304499 6.546050 4.335578 4.113176 8.528171 7.810192 9.340845 6.788630 3.833234 8.915763 2.120553 8.116129 4.976557 1.105866 5.830741 3.600102 7.276523 4.060286 4.609495 4.816162 7.403243 8.349481 8.296748 8.912348 5.085354 5.920106 5.091955 10.985306 11.105130 1.795796 0.000000 6.225899 7.220997 5.707425 2.518965 6.468740 4.077930 3.291621 7.492257 8.604190 10.178326 9.592840 6.123799 4.934050 6.896071 4.799868 3.990537 8.471426 7.643244 9.071187 7.302335 5.231812 8.982021 2.163579 8.731859 6.542921 1.101141 5.910319 4.121229 7.805110 4.805090 4.401523 4.433619 7.252997 8.954262 9.102206 9.396277 6.694702 7.390822 6.748126 10.660488 10.623764 1.810676 1.787132 0.000000 C15H18N4O7 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 0 348.1830999999998 AuxInfo=1/0/N:26,25,24,22,16,18,23,21,20,17,15,13,12,19,14,11,10,9,8,7,6,5,4,3,2,1/CRV:4.2,6.3,7.3,8.3,9.3,10.3,14.3,16.1,18.2,20.1,21.1,22.1/rA:44OOOOO1O1O1NN2NN1CCCCCC3C3C3C3C3C2C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s2;s3s12;s1s8s12;s1s13;s4s15;s8;s8s9;s9s10s17;s2s5;s3s6;s11s17;s4s7;s20;s21;s23;s12;s13;s14;s15;s16;s16;s18;s24;s24;s24;s25;s25;s25;s10;s10;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2757685 0.1472485 0.1098255 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= 18528 NPrTT= 95866 LenC2= 15658 LenP2D= 48263. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 1.53D-03 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 283 283 283 283 284 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1325.84366723215 -1325.51335385990 0.330313372245 -1326.12678185515 -0.613427995251 -1326.21183736528 -0.085055510131 -1326.33617027051 -0.124332905227 -1326.34352994481 -0.007359674303 -1326.34504626971 -0.001516324899 -1326.34522796886 -0.000181699143 -1326.34525585282 -0.000027883960 -1326.34526313873 -0.000007285917 -1326.34557028396 -0.000307145228 -1326.34557268952 -0.000002405558 -1326.34557082375 0.000001865767 -1326.34557306095 -0.000002237195 -1326.34557318459 -0.000000123644 -1326.34557318736 -0.000000002766 -1326.34557318780 -0.000000000442 -1326.34557318788 -0.000000000078 -1326.34557318795 -0.000000000069 -1326.34557319 19 1.320493330157e+03 -8.039790523332e+03 2.924388013546e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 285526 IEndB= 285526 NGot= 402653184 MDV= 402472211 LenX= 402472211 LenY= 402384154 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 402652444 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= 730000000 NMat= 135 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= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.92D-14 1.00D-09 XBig12= 4.72D+02 1.46D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.92D-14 1.00D-09 XBig12= 3.77D+02 4.14D+00. 132 vectors produced by pass 2 Test12= 1.92D-14 1.00D-09 XBig12= 2.29D+00 1.46D-01. 132 vectors produced by pass 3 Test12= 1.92D-14 1.00D-09 XBig12= 1.11D-03 2.03D-03. 105 vectors produced by pass 4 Test12= 1.92D-14 1.00D-09 XBig12= 1.78D-07 3.27D-05. 15 vectors produced by pass 5 Test12= 1.92D-14 1.00D-09 XBig12= 1.86D-11 3.47D-07. 3 vectors produced by pass 6 Test12= 1.92D-14 1.00D-09 XBig12= 3.35D-15 3.16D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 651 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 209.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 245.939 1.531 233.044 -9.037 7.086 148.129 376.836 -14.442 459.809 -14.777 30.608 293.607 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8492.300S Sat Mar 3 08:57:55 2018 -18.82860 -18.82333 -18.81618 -18.80969 -18.78141 -18.77580 -18.76943 -14.08232 -14.02852 -14.01868 -14.00662 -10.05198 -10.04405 -10.03839 -10.02958 -9.99962 -9.99347 -9.99219 -9.98812 -9.97705 -9.97522 -9.97015 -9.95856 -9.92284 -9.90930 -9.90625 -1.03500 -1.02478 -1.01679 -0.99744 -0.95928 -0.95303 -0.94716 -0.94007 -0.86731 -0.84025 -0.81891 -0.76441 -0.73912 -0.71343 -0.70864 -0.68955 -0.68595 -0.65029 -0.60825 -0.59592 -0.59239 -0.56577 -0.55921 -0.53830 -0.52227 -0.51078 -0.50142 -0.47624 -0.47239 -0.46551 -0.45040 -0.44795 -0.44614 -0.44414 -0.44040 -0.43321 -0.42781 -0.41830 -0.41773 -0.41192 -0.40456 -0.40287 -0.40006 -0.39337 -0.38404 -0.37438 -0.36748 -0.36482 -0.35781 -0.35016 -0.34007 -0.33527 -0.33321 -0.32506 -0.32326 -0.32037 -0.31361 -0.31246 -0.30937 -0.30530 -0.28284 -0.27801 -0.27370 -0.25367 -0.24893 -0.24368 -0.24246 -0.23856 -0.23662 -0.18951 -0.06754 -0.06629 -0.05852 -0.05287 -0.04280 -0.01529 -0.00709 0.00836 0.04014 0.05122 0.06672 0.06831 0.07430 0.08491 0.08584 0.08839 0.09391 0.10366 0.10478 0.10775 0.11346 0.11859 0.12154 0.12358 0.13335 0.13603 0.13781 0.14544 0.14808 0.15271 0.15485 0.15809 0.16342 0.16485 0.17278 0.17653 0.17872 0.18148 0.18308 0.19482 0.19853 0.20578 0.21755 0.22374 0.22632 0.23235 0.23542 0.24142 0.24360 0.24690 0.25155 0.25558 0.25931 0.26494 0.26752 0.27292 0.27790 0.28561 0.28833 0.29867 0.30480 0.30873 0.31625 0.32396 0.32737 0.33850 0.35057 0.35476 0.36284 0.36689 0.37349 0.37543 0.38281 0.38806 0.38900 0.39648 0.40050 0.41577 0.42458 0.43368 0.43697 0.44810 0.44930 0.46000 0.46250 0.47050 0.47530 0.48064 0.48423 0.49281 0.50780 0.51346 0.52673 0.52928 0.53816 0.55446 0.56388 0.57939 0.58630 0.59487 0.61180 0.61792 0.63233 0.63422 0.64885 0.66987 0.68080 0.68706 0.70848 0.71602 0.71849 0.73308 0.74839 0.75544 0.76406 0.78387 0.79545 0.80729 0.82196 0.83837 0.84671 0.85318 0.85436 0.86341 0.86906 0.87466 0.87889 0.89664 0.90552 0.91264 0.92949 0.94165 0.95347 0.96379 0.98362 0.98837 1.00673 1.01966 1.02423 1.03822 1.04191 1.05349 1.07161 1.07273 1.08151 1.09406 1.10709 1.11363 1.12505 1.14551 1.15047 1.16997 1.17476 1.18126 1.18846 1.22313 1.23413 1.23719 1.29038 1.29862 1.32277 1.32637 1.37207 1.39879 1.41938 1.48289 1.56033 1.62737 1.65394 1.67167 1.71378 1.74947 1.76763 1.82838 22.31905 22.35265 22.36290 22.36791 22.41306 22.45638 22.50222 22.55336 22.59107 22.60336 22.60879 22.61458 22.61581 22.63319 22.68476 31.45484 31.46542 31.50636 31.55079 41.49238 41.50224 41.50705 41.51375 41.52178 41.52872 41.53909 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 O O O O O O O N N N N 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 -0.264877 -0.248505 -0.263963 -0.254009 -0.236188 -0.244320 -0.246363 -0.206569 -0.108735 -0.613550 -0.071467 -0.121299 -0.056548 -0.136062 -0.133390 -0.355823 0.219052 -0.163986 0.042165 0.313574 0.309540 -0.187335 0.327842 -0.771905 -0.763290 -0.766885 0.301633 0.314898 0.293228 0.312375 0.256409 0.245679 0.284555 0.241845 0.244799 0.296739 0.252442 0.259384 0.253251 0.337142 0.334627 0.241440 0.286879 0.245571 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 O O O O O O O N N N N C C C C C C C C C C C C C C C -0.264877 -0.248505 -0.263963 -0.254009 -0.236188 -0.244320 -0.246363 -0.206569 -0.108735 0.058219 -0.071467 0.180334 0.258350 0.157166 0.178985 0.146265 0.219052 0.120569 0.042165 0.313574 0.309540 -0.187335 0.327842 0.011478 0.001787 0.007005 0.00000 -5.86360744e-02 5.97082911e-01 -1.56496231e-01 2.45939213e+02 1.53099835e+00 2.33044320e+02 -9.03711107e+00 7.08619938e+00 1.48129483e+02 -39.4068 -2.5368 -0.0007 -0.0005 -0.0003 5.2388 7.5268 13.6300 24.9886 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -39.3901 12.5002 24.9563 31.9832 40.1593 44.6608 58.4221 67.8635 79.6925 83.5877 86.8387 100.2241 112.9294 123.5598 134.9313 137.0439 143.3096 165.7763 180.2732 193.5935 212.4881 229.8016 262.6467 290.8402 300.0030 304.4940 344.8137 352.6833 377.2968 381.3973 385.2051 411.0357 435.4361 459.4528 482.6773 495.0167 523.8198 550.0932 566.3546 568.9660 576.7762 592.5385 598.2265 616.4878 635.5412 644.8755 674.2695 709.3834 716.3520 751.3423 774.3441 792.5878 824.0436 834.0945 845.4924 894.7541 901.3324 924.3590 965.5777 970.2715 982.2782 997.9030 1000.5199 1002.7275 1012.4646 1046.2302 1048.2387 1050.7011 1051.5323 1054.3446 1063.8775 1085.5229 1120.6103 1174.9430 1181.1304 1189.1945 1201.6511 1212.2420 1219.2491 1233.9432 1255.4624 1275.7870 1288.3551 1299.4481 1312.4339 1320.9834 1343.4046 1349.4278 1358.1732 1369.5940 1384.7879 1387.9049 1389.2970 1430.3349 1440.8616 1451.1866 1452.4222 1455.2971 1456.6535 1458.8266 1459.3285 1460.2904 1576.5340 1636.5870 1644.5847 1660.8607 1662.2803 2147.8727 2996.9560 3005.8429 3010.2741 3028.1297 3035.1843 3038.0268 3088.4498 3090.7918 3091.3244 3097.9545 3101.8568 3116.7072 3142.4824 3143.1533 3143.8582 3268.9673 3564.7889 3712.2324 1.0510 7.3839 6.4944 7.9095 5.5508 8.6990 8.2656 4.6489 4.6721 3.5421 4.7044 4.7886 4.4322 8.0664 1.2224 1.0636 3.6004 5.9688 6.1044 8.1650 5.9962 5.9246 7.5090 3.4166 5.4685 6.0371 4.0724 4.4924 3.3044 3.3201 1.2160 5.3161 1.1908 4.4136 4.1334 5.9792 4.1031 7.2705 3.2815 3.5102 3.4433 5.1245 4.7501 4.8955 5.2324 6.0623 5.3229 11.5061 5.1591 6.1843 4.6088 5.9736 1.3697 5.0802 4.1066 5.6650 3.5046 3.3027 4.6150 2.3680 2.8130 2.4250 2.6574 2.1620 3.4083 2.8711 1.8978 1.6831 1.6949 3.2306 3.0059 3.4266 2.6341 1.9659 3.0765 3.1984 3.0400 1.5456 2.0015 1.3472 1.4590 1.5344 2.0560 2.1378 1.6016 1.2406 1.9250 1.7409 1.3017 1.3342 1.2428 1.2339 1.2438 4.1142 4.8034 1.0508 1.0549 1.0669 1.0474 1.0590 1.0901 1.0614 2.0179 2.0755 10.5659 9.4104 9.7711 12.5631 1.0396 1.0378 1.0367 1.0851 1.0830 1.0603 1.0866 1.0893 1.0935 1.0971 1.0945 1.1069 1.1023 1.1012 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