Gaussian 09 GINC-KIMIK2022 CBGUSER 000293700 EM64L-G09RevD.01 23-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 222.1772999999999 0 1 AuxInfo=1/0/N:15,13,14,18,16,17,11,12,4,5,9,10,7,6,8,3,2,1/E:(2,3)(5,6)(7,8)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,13.3,14.3,17.2/rA:39ON2CCCC3C3CCCC3C3CCCC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s1s2s3;s3;s2;s8;s1s9;s7;s7;s8;s8;s10;s11;s12;s16s17;s4;s4;s5;s5;s9;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18885.inp" -scrdir="/scratch/" chk=000293700.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000293700 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 3 3 3 4 4 4 5 5 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 6 10 6 8 4 5 6 7 5 19 20 21 22 11 12 9 13 14 10 23 24 15 25 16 26 17 27 28 29 30 31 32 33 34 35 36 18 37 18 38 39 1.3876 1.4698 1.2861 1.4848 1.5291 1.5278 1.5017 1.4943 1.5098 1.0891 1.0887 1.0883 1.0892 1.4032 1.4017 1.5562 1.5392 1.5372 1.5285 1.1081 1.1033 1.5201 1.1133 1.3967 1.0911 1.3979 1.089 1.0985 1.0934 1.0943 1.0965 1.0926 1.0984 1.0988 1.0946 1.0984 1.3993 1.0884 1.3984 1.0882 1.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 4 4 5 5 6 3 3 5 5 19 3 3 4 4 21 1 1 2 3 3 11 2 2 2 9 9 13 8 8 8 10 10 23 1 1 1 9 9 15 7 7 16 7 7 17 8 8 8 28 28 29 8 8 8 31 31 32 10 10 10 34 34 35 11 11 18 12 12 18 16 16 17 1 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 10 8 6 7 6 7 7 19 20 19 20 20 21 22 21 22 22 2 3 3 11 12 12 9 13 14 13 14 14 10 23 24 23 24 24 9 15 25 15 25 25 16 26 26 17 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 18 37 37 18 38 38 17 39 39 117.4156 121.7312 117.6413 120.0006 118.3463 120.6982 111.7889 119.0076 118.6835 120.1917 119.875 110.6638 119.0411 118.7305 119.7767 120.0563 110.7306 126.7182 109.0112 124.2668 119.4875 120.44 120.0683 110.2968 108.5639 107.0099 110.7388 109.7304 110.4243 111.223 109.1985 110.5186 109.9361 110.2756 105.5289 111.3562 103.4601 104.3182 113.5046 111.5857 111.9417 119.8258 119.5501 120.6189 119.7922 119.9017 120.304 110.519 111.4771 112.0902 107.5984 106.7968 108.1371 111.5693 111.6711 110.5857 108.4035 106.2539 108.1427 110.7504 111.6917 111.5052 108.2399 106.2734 108.1627 120.1528 119.852 119.995 120.1851 119.822 119.9928 119.9697 119.9978 120.0321 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 10 10 6 6 6 8 8 6 6 6 6 6 7 7 6 6 7 7 4 4 5 5 7 7 4 4 5 5 6 6 19 19 20 20 3 3 12 12 3 3 11 11 2 2 2 13 13 13 14 14 14 2 2 2 9 9 9 14 14 14 2 2 2 9 9 9 13 13 13 8 8 8 23 23 23 24 24 24 1 1 1 9 9 9 25 25 25 7 7 26 26 7 7 27 27 11 11 37 37 12 12 38 38 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 6 6 10 10 10 6 6 8 8 8 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 11 11 11 11 12 12 12 12 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 2 3 9 15 25 1 3 9 13 14 19 20 19 20 21 22 21 22 1 2 1 2 1 2 11 12 11 12 11 12 21 22 21 22 16 26 16 26 17 27 17 27 10 23 24 10 23 24 10 23 24 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 1 15 25 1 15 25 1 15 25 34 35 36 34 35 36 34 35 36 18 37 18 37 18 38 18 38 17 39 17 39 16 39 16 39 -3.0357 177.6559 30.5069 152.7768 -89.9894 -2.1643 177.0445 -20.2247 101.2742 -139.5361 -2.0833 -141.8399 139.7487 -0.0078 143.2527 3.2482 -0.9208 -140.9253 -118.9684 61.7024 -50.952 129.7188 96.2258 -83.1034 -63.8594 116.8818 -133.6809 47.0602 80.0148 -99.244 -143.1008 0.2462 0.5151 143.8622 179.9105 -0.9079 -0.8278 178.3537 -179.9301 0.5872 0.8153 -178.6673 46.1036 -75.3993 168.9417 -74.0949 164.4022 48.7432 163.7494 42.2465 -73.4125 54.7709 174.3856 -64.2349 175.9984 -64.3869 56.9927 -62.2525 57.3622 178.7418 59.0066 -179.5014 -59.026 -60.6696 60.8224 -178.7021 176.9875 -61.5205 58.955 -51.6426 -167.9124 64.4785 69.429 -46.8409 -174.45 -174.6203 69.1099 -58.4992 54.7191 175.4446 -63.4037 175.5445 -63.7301 57.4216 -57.0315 63.6939 -175.1544 0.2553 -179.8927 -178.9174 0.9347 -0.231 179.8829 179.2496 -0.6366 0.3281 -179.8811 -179.5237 0.267 -0.3405 179.8688 179.5454 -0.2453 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 234 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 39 39 39 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= 11325 NPrTT= 57057 LenC2= 10476 LenP2D= 34037. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 9.10D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00077 0.00234 0.00278 0.00340 0.00476 0.00543 0.00867 0.01616 0.01962 0.02061 0.02078 0.02093 0.02107 0.02112 0.02113 0.02120 0.02251 0.02358 0.02548 0.02930 0.03273 0.03489 0.03738 0.03909 0.04117 0.04413 0.04656 0.04714 0.05203 0.05414 0.05503 0.05600 0.05619 0.05681 0.05723 0.05761 0.07569 0.08112 0.08358 0.09668 0.10182 0.10749 0.11887 0.14331 0.15182 0.15608 0.15638 0.15747 0.15939 0.15967 0.15991 0.16001 0.16011 0.16028 0.16053 0.16095 0.16135 0.16220 0.16439 0.16469 0.17406 0.18107 0.18854 0.20150 0.20309 0.22006 0.22191 0.23472 0.23950 0.25320 0.26351 0.27062 0.27172 0.28307 0.28530 0.29930 0.30845 0.31646 0.32335 0.32558 0.32905 0.33081 0.33527 0.33806 0.33856 0.33880 0.33966 0.34138 0.34241 0.34313 0.34491 0.34626 0.34750 0.34813 0.34919 0.34962 0.34990 0.35014 0.35049 0.35142 0.35453 0.36523 0.36857 0.41348 0.41841 0.43639 0.45354 0.45915 0.46271 0.49211 0.69802 RFO step: Lambda=-1.93232421D-08. 1 2 0.00030510 0.00000005 0.00000042 0.00000042 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 2.67240 2.83313 2.45764 2.82684 2.92855 2.92460 2.85468 2.85709 2.88064 2.06598 2.06774 2.06751 2.06511 2.67748 2.67801 2.94534 2.93176 2.92313 2.90575 2.09383 2.09059 2.88604 2.09630 2.66902 2.07206 2.66958 2.07242 2.08591 2.09001 2.08803 2.08768 2.09013 2.08594 2.08503 2.08879 2.08645 2.67313 2.07152 2.67300 2.07158 2.07136 2.01802 2.11749 2.01128 2.07015 2.01209 2.06998 2.04688 2.02553 2.04201 2.04235 2.06401 2.03107 2.03827 2.02406 2.06159 2.04297 2.03436 2.21751 1.94398 2.12161 2.10517 2.10587 2.07209 1.94003 1.88543 1.86341 1.94497 1.91949 1.90830 1.94335 1.90803 1.92708 1.89299 1.91111 1.87985 1.91442 1.84664 1.85163 1.99925 1.92221 1.92257 2.10788 2.07926 2.09604 2.10757 2.07909 2.09653 1.91323 1.92991 1.94905 1.89499 1.87932 1.89587 1.93111 1.93371 1.91833 1.89608 1.88380 1.89976 1.92659 1.92421 1.93026 1.89604 1.88910 1.89676 2.09611 2.09360 2.09348 2.09608 2.09335 2.09375 2.08664 2.09851 2.09803 -0.14649 3.00963 0.65871 2.82375 -1.41700 -0.06033 3.06539 -0.27143 1.86754 -2.36491 -0.03823 -2.54304 2.51933 0.01453 2.54492 0.04180 -0.01375 -2.51687 2.47715 -0.65084 -2.65519 0.50001 -0.08851 3.06669 -0.97876 2.17396 -2.16893 0.98379 1.56705 -1.56341 -2.57095 0.00118 -0.00256 2.56957 -3.12951 0.00998 0.00117 3.14066 3.12912 -0.01353 -0.00155 3.13899 0.78243 -1.30883 2.90928 -1.32175 2.87017 0.80509 2.84229 0.75102 -1.31406 0.90687 2.99554 -1.17436 3.04281 -1.15170 0.96158 -1.11473 0.97395 3.08723 1.05123 -3.12787 -1.02759 -1.05543 1.04866 -3.13425 3.08683 -1.09227 1.00802 -0.97550 -3.04860 1.05615 1.12465 -0.94845 -3.12688 -3.11157 1.09851 -1.07992 0.95329 3.04818 -1.13685 3.06419 -1.12411 0.97405 -1.04076 1.05413 -3.13090 0.00067 -3.14100 -3.13880 0.00272 0.00010 3.14010 -3.14042 -0.00043 -0.00213 -3.13905 3.13954 0.00262 0.00175 3.13867 -3.13825 -0.00133 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 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-0.00020 -0.00021 -0.00022 -0.00023 -0.00023 -0.00028 -0.00030 -0.00030 -0.00030 -0.00032 -0.00032 -0.00014 -0.00015 -0.00015 -0.00003 -0.00004 -0.00004 0.00000 -0.00001 0.00000 0.00021 0.00027 0.00022 0.00021 0.00026 0.00021 0.00011 0.00016 0.00011 -0.00003 -0.00007 0.00001 -0.00003 0.00011 0.00004 0.00008 0.00001 -0.00003 0.00003 0.00001 0.00007 -0.00001 -0.00007 0.00006 0.00000 0.00003 -0.00006 -0.00003 0.00003 -0.00003 -0.00019 0.00005 0.00002 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00003 -0.00004 -0.00003 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00005 0.00000 0.00003 0.00003 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00007 -0.00001 -0.00003 -0.00001 0.00000 0.00003 -0.00002 0.00013 -0.00001 0.00010 0.00004 -0.00013 0.00014 0.00007 0.00005 0.00001 -0.00017 -0.00002 -0.00002 0.00004 -0.00005 0.00003 0.00003 0.00008 -0.00012 0.00003 -0.00001 0.00002 0.00000 -0.00009 0.00012 -0.00007 0.00006 -0.00004 0.00002 0.00001 0.00006 0.00004 -0.00011 -0.00012 0.00013 0.00000 0.00005 -0.00005 -0.00002 0.00008 -0.00006 -0.00002 0.00002 0.00014 -0.00006 -0.00001 -0.00008 -0.00004 -0.00005 0.00006 0.00002 0.00001 0.00000 0.00009 0.00000 -0.00010 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00004 0.00003 0.00000 -0.00001 0.00001 -0.00044 -0.00025 0.00042 0.00033 0.00053 0.00016 -0.00005 0.00012 0.00007 0.00003 -0.00001 0.00006 -0.00011 -0.00004 0.00001 0.00002 -0.00002 -0.00002 -0.00057 -0.00039 -0.00052 -0.00034 -0.00047 -0.00030 0.00004 -0.00008 -0.00003 -0.00015 -0.00007 -0.00019 0.00023 -0.00001 0.00022 -0.00003 -0.00005 -0.00006 0.00007 0.00005 0.00002 0.00008 -0.00010 -0.00003 -0.00015 -0.00025 -0.00031 -0.00005 -0.00015 -0.00021 -0.00006 -0.00016 -0.00022 -0.00034 -0.00042 -0.00041 -0.00032 -0.00040 -0.00039 -0.00030 -0.00038 -0.00037 -0.00024 -0.00027 -0.00026 -0.00037 -0.00040 -0.00039 -0.00037 -0.00040 -0.00039 -0.00012 -0.00014 -0.00014 0.00002 0.00000 0.00000 0.00006 0.00004 0.00004 0.00038 0.00047 0.00038 0.00038 0.00047 0.00038 0.00024 0.00033 0.00024 -0.00001 -0.00004 0.00001 -0.00003 0.00008 0.00003 0.00001 -0.00004 -0.00002 0.00005 0.00001 0.00009 -0.00001 -0.00009 0.00003 -0.00004 2.67242 2.83308 2.45761 2.82687 2.92852 2.92441 2.85473 2.85711 2.88067 2.06598 2.06774 2.06752 2.06512 2.67747 2.67798 2.94529 2.93173 2.92312 2.90576 2.09381 2.09061 2.88603 2.09629 2.66901 2.07206 2.66963 2.07242 2.08594 2.09003 2.08805 2.08769 2.09012 2.08594 2.08502 2.08879 2.08647 2.67315 2.07152 2.67299 2.07159 2.07137 2.01795 2.11748 2.01125 2.07014 2.01210 2.07001 2.04686 2.02566 2.04199 2.04245 2.06405 2.03094 2.03841 2.02413 2.06164 2.04298 2.03419 2.21749 1.94395 2.12165 2.10512 2.10590 2.07212 1.94012 1.88531 1.86343 1.94496 1.91952 1.90830 1.94327 1.90815 1.92701 1.89305 1.91107 1.87987 1.91444 1.84670 1.85167 1.99915 1.92210 1.92270 2.10788 2.07931 2.09599 2.10755 2.07917 2.09647 1.91322 1.92993 1.94919 1.89492 1.87932 1.89579 1.93107 1.93366 1.91839 1.89610 1.88381 1.89976 1.92668 1.92421 1.93017 1.89606 1.88911 1.89674 2.09610 2.09359 2.09349 2.09609 2.09331 2.09378 2.08663 2.09850 2.09805 -0.14693 3.00938 0.65912 2.82409 -1.41647 -0.06017 3.06534 -0.27131 1.86761 -2.36489 -0.03824 -2.54298 2.51922 0.01449 2.54493 0.04182 -0.01377 -2.51688 2.47658 -0.65124 -2.65571 0.49967 -0.08898 3.06639 -0.97871 2.17389 -2.16896 0.98364 1.56699 -1.56360 -2.57072 0.00117 -0.00234 2.56954 -3.12956 0.00992 0.00123 3.14071 3.12914 -0.01344 -0.00165 3.13895 0.78228 -1.30908 2.90896 -1.32180 2.87002 0.80488 2.84223 0.75086 -1.31428 0.90653 2.99513 -1.17477 3.04248 -1.15210 0.96119 -1.11504 0.97357 3.08685 1.05099 -3.12814 -1.02785 -1.05580 1.04826 -3.13464 3.08646 -1.09267 1.00762 -0.97562 -3.04874 1.05602 1.12467 -0.94845 -3.12688 -3.11152 1.09854 -1.07988 0.95367 3.04865 -1.13647 3.06456 -1.12364 0.97442 -1.04052 1.05446 -3.13066 0.00066 -3.14104 -3.13880 0.00269 0.00018 3.14013 -3.14042 -0.00047 -0.00215 -3.13900 3.13955 0.00270 0.00173 3.13858 -3.13822 -0.00137 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000006 0.000964 0.000305 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.413070e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 3 3 3 3 4 4 4 5 5 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 6 10 6 8 4 5 6 7 5 19 20 21 22 11 12 9 13 14 10 23 24 15 25 16 26 17 27 28 29 30 31 32 33 34 35 36 18 37 18 38 39 1.4142 1.4992 1.3005 1.4959 1.5497 1.5476 1.5106 1.5119 1.5244 1.0933 1.0942 1.0941 1.0928 1.4169 1.4171 1.5586 1.5514 1.5469 1.5377 1.108 1.1063 1.5272 1.1093 1.4124 1.0965 1.4127 1.0967 1.1038 1.106 1.1049 1.1048 1.1061 1.1038 1.1034 1.1053 1.1041 1.4146 1.0962 1.4145 1.0962 1.0961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 4 4 5 5 6 3 3 5 5 19 3 3 4 4 21 1 1 2 3 3 11 2 2 2 9 9 13 8 8 8 10 10 23 1 1 1 9 9 15 7 7 16 7 7 17 8 8 8 28 28 29 8 8 8 31 31 32 10 10 10 34 34 35 11 11 18 12 12 18 16 16 17 1 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 10 8 6 7 6 7 7 19 20 19 20 20 21 22 21 22 22 2 3 3 11 12 12 9 13 14 13 14 14 10 23 24 23 24 24 9 15 25 15 25 25 16 26 26 17 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 18 37 37 18 38 38 17 39 39 115.6241 121.3234 115.2377 118.6109 115.2845 118.6011 117.2773 116.0546 116.9984 117.0179 118.2591 116.3716 116.7844 115.9699 118.1204 117.0533 116.56 127.0538 111.3817 121.5592 120.6174 120.6575 118.7221 111.1556 108.0273 106.7652 111.4385 109.979 109.3373 111.346 109.322 110.4136 108.4602 109.4988 107.7074 109.6883 105.8045 106.0905 114.5489 110.1348 110.1551 120.7727 119.1331 120.0941 120.7549 119.1229 120.1221 109.6202 110.5759 111.6721 108.5748 107.6772 108.6252 110.6444 110.7933 109.9122 108.6374 107.9339 108.848 110.3852 110.2492 110.596 108.635 108.2376 108.6763 120.0981 119.9543 119.9476 120.0966 119.9403 119.963 119.5554 120.2355 120.2086 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 10 10 6 6 6 8 8 6 6 6 6 6 7 7 6 6 7 7 4 4 5 5 7 7 4 4 5 5 6 6 19 19 20 20 3 3 12 12 3 3 11 11 2 2 2 13 13 13 14 14 14 2 2 2 9 9 9 14 14 14 2 2 2 9 9 9 13 13 13 8 8 8 23 23 23 24 24 24 1 1 1 9 9 9 25 25 25 7 7 26 26 7 7 27 27 11 11 37 37 12 12 38 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 6 6 10 10 10 6 6 8 8 8 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 11 11 11 11 12 12 12 12 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 2 3 9 15 25 1 3 9 13 14 19 20 19 20 21 22 21 22 1 2 1 2 1 2 11 12 11 12 11 12 21 22 21 22 16 26 16 26 17 27 17 27 10 23 24 10 23 24 10 23 24 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 1 15 25 1 15 25 1 15 25 34 35 36 34 35 36 34 35 36 18 37 18 37 18 38 18 38 17 39 17 39 16 39 16 -8.3931 172.4391 37.7411 161.789 -81.188 -3.4568 175.6338 -15.5518 107.002 -135.4996 -2.1906 -145.7052 144.3471 0.8325 145.8134 2.3951 -0.7876 -144.2059 141.9301 -37.2905 -152.131 28.6484 -5.0711 175.7083 -56.0787 124.559 -124.2706 56.367 89.7854 -89.5769 -147.3044 0.0674 -0.1465 147.2253 -179.3077 0.5718 0.0669 179.9464 179.2853 -0.7751 -0.089 179.8506 44.8302 -74.9905 166.6892 -75.731 164.4484 46.1281 162.851 43.0303 -75.29 51.9596 171.632 -67.286 174.34 -65.9875 55.0944 -63.8694 55.8031 176.8851 60.231 -179.2139 -58.8764 -60.4716 60.0835 -179.579 176.8625 -62.5824 57.7551 -55.892 -174.6721 60.5132 64.4379 -54.3422 -179.1569 -178.2801 62.9398 -61.8749 54.6194 174.6478 -65.1368 175.565 -64.4067 55.8088 -59.631 60.3973 -179.3872 0.0382 -179.9658 -179.8401 0.1558 0.006 179.9143 -179.933 -0.0246 -0.1219 -179.8541 179.8821 0.1499 0.1 179.8323 -179.8083 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 222.1772999999999 AuxInfo=1/0/N:15,13,14,18,16,17,11,12,4,5,9,10,7,6,8,3,2,1/E:(2,3)(5,6)(7,8)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,13.3,14.3,17.2/rA:39ON2CCCC3C3CCCC3C3CCCC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s1s2s3;s3;s2;s8;s1s9;s7;s7;s8;s8;s10;s11;s12;s16s17;s4;s4;s5;s5;s9;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.390312 0.000000 2.353348 2.466580 0.000000 3.517099 3.196140 1.529133 0.000000 2.912756 3.670654 1.527766 1.509796 0.000000 1.387637 1.286100 1.501699 2.593070 2.601495 0.000000 3.214536 3.229841 1.494279 2.618417 2.626377 2.480691 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4.863732 4.970826 6.423840 5.561773 0.000000 3.613436 4.457849 2.743320 3.967362 3.020530 3.482739 2.173421 5.600706 5.834038 4.773812 3.430550 1.096677 5.839079 6.881652 5.541380 3.917331 2.180216 3.443931 4.868523 4.318351 2.743501 3.572939 6.270377 6.715148 4.581489 4.333224 0.000000 4.447561 2.640060 4.783404 5.264512 4.705995 3.704158 6.045153 2.185259 3.520879 4.133938 7.113195 6.455915 1.103814 2.792914 5.606948 8.335705 7.781021 8.633546 4.885532 6.358324 5.575875 3.830074 4.346065 3.772843 3.793831 7.139670 5.927685 0.000000 4.618116 3.432861 5.729165 6.383785 6.051496 4.352078 6.830275 2.199128 2.872858 3.736189 7.721396 7.279128 1.105984 2.741822 4.956579 8.866083 8.482710 9.211610 5.944493 7.456790 6.976708 5.339302 3.778139 2.587300 3.420202 7.685310 6.877352 1.794257 0.000000 3.520483 2.796038 4.591396 5.546891 4.938685 3.334635 5.515907 2.212215 2.801924 2.893518 6.561380 5.730113 1.104937 3.505288 4.258133 7.607607 6.901601 7.760567 5.407755 6.596949 5.728506 4.324842 3.863243 2.955866 2.229663 6.746779 5.232733 1.783254 1.795737 0.000000 4.219813 2.693809 4.636802 4.548094 5.161435 3.582844 5.877585 2.195050 2.795918 4.102251 6.252022 6.971629 3.498127 1.104755 5.130002 7.574396 8.180026 8.448335 3.676255 5.395279 6.253709 4.832338 2.447450 3.337542 4.738960 5.703388 7.032133 3.786391 3.780208 4.369688 0.000000 4.914607 3.421125 5.773361 5.951228 6.217014 4.472792 7.006505 2.197918 2.795533 4.283871 7.556052 7.889582 2.799365 1.106051 5.325547 8.825057 9.113015 9.536913 5.169838 6.910808 7.293534 5.662914 2.922191 2.743902 4.631944 7.158943 7.773354 3.200166 2.555388 3.801921 1.795780 0.000000 4.852899 2.671070 4.930130 4.812560 4.981591 3.930747 6.354327 2.185010 3.505970 4.711392 7.057529 7.242116 2.745090 1.103833 6.025509 8.422716 8.578511 9.106703 3.972999 5.798899 6.034686 4.303681 3.691606 3.902405 4.973377 6.694213 7.036415 2.553499 3.038411 3.782879 1.786037 1.797397 0.000000 2.608594 4.831478 4.870809 6.227046 6.249563 4.011631 4.570216 4.724487 3.523490 2.173411 4.727935 4.773353 5.286495 5.989408 1.103351 5.073999 5.116082 5.260526 6.471612 6.787478 6.820305 6.506181 3.767602 3.867681 2.515262 5.014151 5.093094 6.206206 5.723206 4.741297 6.036809 6.313357 6.853436 0.000000 3.392476 4.976432 5.806635 7.010456 7.093295 4.587080 5.897095 4.324120 2.876473 2.173178 6.114161 6.262753 4.787244 5.389606 1.105338 6.661615 6.798286 6.987397 6.990354 7.715376 7.840152 7.126012 3.176831 2.712310 2.519182 6.181619 6.443531 5.851315 4.884603 4.418451 5.539757 5.405348 6.366712 1.794034 0.000000 2.701137 4.521641 4.910900 5.954678 6.360617 3.906526 4.898335 4.231656 2.815153 2.176648 4.794116 5.564239 5.198239 5.135635 1.104104 5.375858 6.074039 5.990618 5.946649 6.499800 7.114550 6.603569 2.555115 3.191833 3.096007 4.674361 6.004693 6.151261 5.526521 5.019560 4.943128 5.386941 6.125734 1.788555 1.795110 0.000000 5.052606 6.727948 4.721175 5.257413 5.852581 5.505883 3.450189 7.701334 7.217555 6.284010 2.177751 3.916854 8.765536 8.559309 6.076374 1.096201 3.438982 2.179639 5.996141 4.793365 5.834488 6.845710 6.880892 8.159047 6.897051 2.509531 5.013521 9.194954 9.634508 8.478147 8.063581 9.391533 9.075761 5.584866 7.118096 5.690372 0.000000 5.148957 6.673752 4.722036 5.857075 5.259842 5.505046 3.450470 7.707996 7.565899 6.245128 3.916803 2.177896 8.038587 9.028949 6.457174 3.439127 1.096234 2.179770 6.850513 5.844342 4.794070 5.995805 7.872893 8.389583 6.129800 5.013284 2.510171 8.285764 9.000226 7.326014 9.054787 9.868663 9.331657 5.653665 7.345153 6.826777 4.346615 0.000000 5.728464 7.572314 5.454644 6.351118 6.349921 6.283459 3.942794 8.573120 8.146516 6.886801 3.443677 3.443707 9.280055 9.726320 6.697660 2.182660 2.182309 1.096118 7.290236 6.032329 6.027054 7.287474 8.129120 9.012485 7.137852 4.350476 4.350844 9.669642 10.193470 8.720148 9.481033 10.555240 10.180852 5.884967 7.654170 6.694352 2.513751 2.513508 0.000000 0.7277240 0.2760227 0.2319590 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= 215 216 216 216 216 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 11325 NPrTT= 57057 LenC2= 10416 LenP2D= 33729. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 9.97D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 218 218 218 218 218 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -750.837829002969 -750.937346868868 -0.099517865899 -751.134078154695 -0.196731285827 -750.333785369378 0.800292785317 -751.110340174754 -0.776554805376 -751.214414498665 -0.104074323911 -751.214635940331 -0.000221441666 -751.214796445381 -0.000160505051 -751.214807164475 -0.000010719094 -751.214886754367 -0.000079589892 -751.214886555363 0.000000199004 -751.214887261499 -0.000000706137 -751.214887409532 -0.000000148033 -751.214887442966 -0.000000033434 -751.214887444472 -0.000000001505 -751.214887444563 -0.000000000091 -751.214887444561 0.000000000002 -751.214887445 17 7.480306819668e+02 -4.435520133658e+03 1.592116116667e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081697. IVT= 169144 IEndB= 169144 NGot= 939524096 MDV= 632987072 LenX= 632987072 LenY= 632937347 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.90958413e-01 5.06246700e-01 1.82845807e-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 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007508475 0.010653400 -0.004654482 0.001607839 -0.017614072 0.001320478 -0.004184825 -0.005508880 -0.003222058 -0.000487763 -0.015599156 -0.000546279 -0.001150177 0.013138999 -0.004361438 0.002138928 -0.001610654 -0.007468215 -0.002232421 -0.001187050 -0.007904083 0.000130539 0.006698394 0.004637569 -0.001677548 -0.003196679 0.005656113 -0.005569617 0.007647512 0.000186394 -0.003099478 -0.006278596 0.000734031 -0.000867134 0.004707086 -0.002092893 0.001275467 -0.005671040 -0.002298367 0.002726320 -0.005086601 -0.000950100 -0.002547843 0.006708329 -0.002650780 0.001647174 -0.008023369 0.005963868 0.004831576 0.009136120 0.000829681 0.007890641 0.001209731 0.006782255 -0.006303661 0.001867034 0.000018129 0.006888892 0.001481118 0.000871295 0.006857328 -0.001216408 0.001453934 -0.005717442 -0.001675926 0.000190531 0.002899696 0.000339140 -0.002447538 -0.002826126 0.000663425 -0.002099561 -0.002693478 0.002665657 0.005275308 -0.001773545 -0.002252286 -0.001156959 -0.001514371 0.002732701 -0.003369443 0.002087633 -0.003814886 -0.000223047 -0.006271598 0.001348811 0.005275015 0.000028221 0.004408869 -0.005650987 0.004223745 0.003962880 0.001838777 -0.007860852 0.002066410 0.003679489 -0.000170060 -0.003859860 -0.002721690 -0.000511795 0.000837412 -0.004165079 -0.006664787 0.002018985 0.001959776 0.002310047 -0.002884169 0.003933872 0.001652463 -0.003981263 0.003170179 0.002988145 0.004614535 0.000608048 0.004431392 0.000554348 0.003598258 0.017614072 0.004725430 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -751.224624541455 -751.224692268409 -0.000067726955 -751.224691296000 0.000000972409 -751.224644662249 0.000046633751 -751.224644620924 0.000000041325 -751.224644722396 -0.000000101471 -751.224645558723 -0.000000836328 -751.224645581310 -0.000000022586 -751.224645581554 -0.000000000245 -751.224645581731 -0.000000000177 -751.224645581734 -0.000000000003 -751.224645582 11 7.473210438975e+02 -4.407037081134e+03 1.578358771956e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081697. IVT= 169144 IEndB= 169144 NGot= 939524096 MDV= 632987072 LenX= 632987072 LenY= 632937347 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.783773 -13.970075 -9.980266 -9.959641 -9.941103 -9.920210 -9.906984 -9.899693 -9.898415 -9.898077 -9.897867 -9.894924 -9.894549 -9.893839 -9.892809 -9.889843 -9.883194 -9.878775 -0.965024 -0.827217 -0.790823 -0.759222 -0.736226 -0.687610 -0.668902 -0.664833 -0.624317 -0.616162 -0.598107 -0.545441 -0.543472 -0.539861 -0.522124 -0.497867 -0.471741 -0.462529 -0.440317 -0.433448 -0.410394 -0.402178 -0.396965 -0.393290 -0.389030 -0.380734 -0.364087 -0.362808 -0.354716 -0.347425 -0.343519 -0.338140 -0.326084 -0.323054 -0.316454 -0.314839 -0.309265 -0.299083 -0.295463 -0.293190 -0.283783 -0.277092 -0.260845 -0.241275 -0.216796 -0.213263 -0.203484 -0.192585 -0.030711 -0.029869 -0.014236 0.054541 0.082536 0.088246 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.78377 -13.97007 -9.98027 -9.95964 -9.94110 -9.92021 -9.90698 -9.89969 -9.89841 -9.89808 -9.89787 -9.89492 -9.89455 -9.89384 -9.89281 -9.88984 -9.88319 -9.87877 -0.96502 -0.82722 -0.79082 -0.75922 -0.73623 -0.68761 -0.66890 -0.66483 -0.62432 -0.61616 -0.59811 -0.54544 -0.54347 -0.53986 -0.52212 -0.49787 -0.47174 -0.46253 -0.44032 -0.43345 -0.41039 -0.40218 -0.39697 -0.39329 -0.38903 -0.38073 -0.36409 -0.36281 -0.35472 -0.34743 -0.34352 -0.33814 -0.32608 -0.32305 -0.31645 -0.31484 -0.30926 -0.29908 -0.29546 -0.29319 -0.28378 -0.27709 -0.26084 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1.22878 1.77223 0.68875 -0.36528 0.79834 0.86823 0.41649 -0.36752 -1.27306 0.10296 -1.97878 0.36395 -0.14111 -0.08814 0.07044 0.04140 -0.05563 -0.01069 0.00045 -0.08358 -0.00254 0.00770 -0.00292 -0.00070 0.01674 -0.03442 0.00125 -0.06758 -0.03364 0.00395 -0.00564 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|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 1.13242 0.85922 0.95224 0.91000 1.11518 1.08646 1.20602 0.32308 0.27125 0.40154 1.15970 0.83033 0.87064 0.77437 0.90732 1.05050 0.97978 -0.08576 0.30313 0.31908 1.17419 0.81395 0.72312 0.58419 0.87564 0.86013 0.90579 0.04347 -0.05226 0.06058 1.17425 0.81428 0.73500 0.63011 0.96201 0.83048 0.87900 0.25921 0.11638 0.14543 1.17425 0.81429 0.73488 0.63067 0.96685 0.87115 0.83524 0.25906 0.15753 0.10014 1.17454 0.81390 0.78974 0.31978 0.93988 0.77873 0.77522 -0.03142 0.12311 0.15466 1.17439 0.81385 0.75428 0.45011 0.84224 0.84930 0.89258 -0.01289 -0.05923 -0.18509 1.17443 0.81400 0.73420 0.49037 0.80187 0.87315 0.85888 -0.02820 0.04363 0.01801 1.17427 0.81416 0.72265 0.64167 0.89882 0.88478 0.89046 0.20733 0.11961 0.12971 1.17447 0.81400 0.74526 0.54289 0.73589 0.86842 0.92837 0.03946 0.03557 0.11772 1.17439 0.81399 0.75219 0.56186 0.85873 0.86308 0.88879 0.12654 0.22257 0.15814 1.17439 0.81399 0.75170 0.56143 0.86150 0.84722 0.90239 0.15393 0.13225 0.22578 1.17427 0.81426 0.72690 0.69200 0.89968 0.91271 0.89034 0.19994 0.22760 0.18085 1.17427 0.81423 0.72737 0.69318 0.90294 0.87768 0.92137 0.20621 0.16351 0.23811 1.17422 0.81428 0.72588 0.69804 0.92610 0.90749 0.88685 0.20861 0.20519 0.17427 1.17442 0.81414 0.75482 0.52102 0.86058 0.84588 0.89815 0.12718 0.07889 0.15748 1.17442 0.81414 0.75478 0.52097 0.85653 0.85760 0.89041 0.09333 0.18887 0.08107 1.17442 0.81417 0.75475 0.53315 0.86817 0.85306 0.88051 0.18121 0.14867 0.03709 0.50972 0.22945 0.51314 0.24663 0.51314 0.24709 0.50899 0.22436 0.51071 0.26761 0.51139 0.27773 0.51746 0.26404 0.51612 0.24595 0.51610 0.24559 0.50886 0.25454 0.51065 0.28478 0.51287 0.27205 0.51089 0.26920 0.51103 0.29010 0.50941 0.26037 0.50790 0.24959 0.50865 0.28355 0.50870 0.26741 0.51660 0.26172 0.51660 0.26167 0.51633 0.25909 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 O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.257409 -0.109097 0.011196 -0.546162 -0.544057 0.161857 0.480472 0.219657 -0.483461 -0.002070 -0.420286 -0.424588 -0.718541 -0.718871 -0.720936 -0.232554 -0.232116 -0.245220 0.260829 0.240224 0.239765 0.266655 0.221682 0.210877 0.218496 0.237936 0.238302 0.236596 0.204569 0.215074 0.219907 0.198866 0.230215 0.242506 0.207797 0.223896 0.221683 0.221736 0.224575 0.00000 -6.05627625e-01 5.20271414e-01 3.87683063e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5394 1.3224 0.9854 2.2560 -99.9823 -106.9113 -104.2621 -1.8282 -1.4554 -2.5900 3.7362 -3.1927 -0.5435 -1.8282 -1.4554 -2.5900 10.4984 1.7700 0.4918 15.7867 22.3559 19.0873 16.1402 0.4449 2.3101 -7.1274 -4474.7234 -1400.8578 -917.3786 -218.4976 156.9105 -299.3724 -228.8572 112.2022 -215.1018 -943.3695 -891.0369 -386.5211 -62.4445 17.8980 -94.6887 0 -751.2246456 7.576E-9 1.412E-5 2.777793,-2.3736987,-0.4040943,-1.3591856,-1.0820461,-1.9256096 C01 [X(C16H21N1O1)] -0.6056276 0.5202714 0.3876831 @ 0.000002137 -0.000003089 0.000020302 0.000015230 -0.000002214 -0.000006102 0.000029393 -0.000032483 -0.000034904 -0.000017477 0.000013123 -0.000002707 0.000003206 0.000034078 0.000061515 -0.000038851 -0.000001221 -0.000018979 0.000011892 0.000020456 0.000002497 -0.000012317 0.000017950 0.000024615 -0.000005792 -0.000022153 0.000007210 0.000028729 0.000013776 -0.000015573 -0.000015766 -0.000012836 -0.000004344 -0.000019067 -0.000032545 0.000000548 0.000038966 0.000000128 0.000012400 -0.000011359 0.000003557 -0.000012618 -0.000002453 0.000001456 -0.000007607 -0.000000143 -0.000012161 0.000013229 0.000023680 0.000008004 0.000019923 -0.000002293 0.000003009 -0.000003188 0.000007094 -0.000009396 0.000001183 -0.000005443 -0.000004361 0.000005191 -0.000007200 -0.000006126 -0.000019916 0.000005749 0.000003156 -0.000016942 -0.000005202 0.000008469 -0.000004375 -0.000006069 0.000006529 -0.000008886 -0.000007091 -0.000010586 -0.000003066 0.000002668 -0.000003308 0.000008160 0.000010153 0.000009235 0.000001795 -0.000000433 -0.000000193 -0.000012731 -0.000008403 0.000010960 -0.000010024 -0.000006058 0.000015697 -0.000009401 0.000001557 0.000003201 -0.000006489 0.000000239 0.000007369 -0.000010048 -0.000005234 0.000004748 -0.000005337 -0.000001940 -0.000001911 0.000006912 -0.000002476 -0.000001597 0.000003506 -0.000002548 -0.000007976 0.000001194 -0.000003864 -0.000008331 0.000008203 0.000001736 -0.000003555 0.000004305 0.000005051 -0.000008859 0.000010548 222.1772999999999 AuxInfo=1/0/N:15,13,14,18,16,17,11,12,4,5,9,10,7,6,8,3,2,1/E:(2,3)(5,6)(7,8)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,13.3,14.3,17.2/rA:39ON2CCCC3C3CCCC3C3CCCC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s1s2s3;s3;s2;s8;s1s9;s7;s7;s8;s8;s10;s11;s12;s16s17;s4;s4;s5;s5;s9;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000293700 EM64L-G09RevD.01 23-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C16H21NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.1772999999999 0 1 AuxInfo=1/0/N:15,13,14,18,16,17,11,12,4,5,9,10,7,6,8,3,2,1/E:(2,3)(5,6)(7,8)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,13.3,14.3,17.2/rA:39ON2CCCC3C3CCCC3C3CCCC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s1s2s3;s3;s2;s8;s1s9;s7;s7;s8;s8;s10;s11;s12;s16s17;s4;s4;s5;s5;s9;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20384.inp" -scrdir="/scratch/" chk=000293700-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 000293700 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000219 0.000055 0.070075 0.027713 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.670712e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1330.1325987552 222 516 222 66 66 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 39 39 39 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 0 222.1772999999999 AuxInfo=1/0/N:15,13,14,18,16,17,11,12,4,5,9,10,7,6,8,3,2,1/E:(2,3)(5,6)(7,8)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,13.3,14.3,17.2/rA:39ON2CCCC3C3CCCC3C3CCCC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s1s2s3;s3;s2;s8;s1s9;s7;s7;s8;s8;s10;s11;s12;s16s17;s4;s4;s5;s5;s9;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.430574 0.000000 2.416523 2.455579 0.000000 3.718249 2.975838 1.549723 0.000000 3.764503 2.932608 1.547632 1.524371 0.000000 1.414171 1.300528 1.510632 2.584568 2.583461 0.000000 2.721792 3.784493 1.511904 2.632768 2.630828 2.580951 0.000000 2.935019 1.495898 3.847110 4.409403 4.414170 2.439640 5.016937 0.000000 2.483025 2.519891 4.261238 5.076675 5.252494 2.777249 5.063988 1.558605 0.000000 1.499230 2.868685 3.795414 4.991400 4.975087 2.466043 4.204745 2.557023 1.537659 0.000000 3.309004 4.644120 2.544671 3.215661 3.747784 3.440598 1.416859 5.758207 5.551895 4.736053 0.000000 3.391047 4.599830 2.545423 3.752186 3.217199 3.439625 1.417144 5.762967 5.805989 4.706849 2.438364 0.000000 3.808929 2.465975 4.688529 5.377210 4.963731 3.376813 5.819496 1.551420 2.569778 3.213741 6.784380 6.258751 0.000000 4.212570 2.442414 4.757888 4.858674 5.148786 3.553886 6.056443 1.546855 2.543527 3.892202 6.643552 6.983375 2.527640 0.000000 2.413981 4.296791 4.813539 6.034795 6.172852 3.705335 4.829534 3.944354 2.578399 1.527224 5.009588 5.269803 4.622708 5.089917 0.000000 4.303618 5.954006 3.845571 4.558169 4.948783 4.697541 2.459679 6.995691 6.623921 5.617506 1.412383 2.820659 7.951419 7.959251 5.592385 0.000000 4.367073 5.919550 3.846266 4.952553 4.559454 4.696896 2.459970 6.999655 6.838749 5.592678 2.820577 1.412682 7.506819 8.245818 5.826922 2.444524 0.000000 4.756278 6.500368 4.358527 5.285241 5.283966 5.218423 2.846679 7.545292 7.204803 6.001890 2.449414 2.449595 8.274074 8.681487 5.977707 1.414560 1.414492 0.000000 3.930434 2.663159 2.255042 1.093269 2.243450 2.701845 3.525464 3.942042 4.736984 4.985628 3.996102 4.703740 5.026031 4.077389 6.093622 5.387158 5.932677 6.221749 0.000000 4.438514 4.032947 2.266825 1.094200 2.258410 3.501134 2.792804 5.436883 5.976031 5.805057 3.009902 3.915520 6.456806 5.827949 6.685832 4.215237 4.905017 5.032668 1.858829 0.000000 4.501911 3.979326 2.262352 2.256738 1.094081 3.498671 2.786627 5.443438 6.225331 5.780385 3.905963 3.008852 5.875191 6.232535 6.892666 4.896069 4.213764 5.027205 3.145825 2.558102 0.000000 4.001425 2.582269 2.251801 2.243494 1.092810 2.699198 3.522077 3.950426 5.042987 4.957622 4.699056 3.994707 4.265569 4.628221 6.316843 5.928264 5.385971 6.218923 2.518042 3.146792 1.860231 0.000000 2.747033 2.891478 4.369002 4.984760 5.476299 3.036757 5.122034 2.190829 1.108006 2.161257 5.347339 6.066431 3.507037 2.646743 2.774492 6.428583 7.039456 7.202050 4.553202 5.769340 6.473648 5.405404 0.000000 3.441039 3.465313 5.333420 6.158947 6.267828 3.833965 6.100851 2.203627 1.106296 2.173453 6.586099 6.746359 2.718964 2.922097 2.856248 7.589814 7.729524 8.114911 5.776982 7.074616 7.232965 5.966612 1.788079 0.000000 2.097653 3.150232 4.133004 5.433822 5.101991 2.862427 4.537978 2.808580 2.183874 1.109312 5.302974 4.744684 2.893153 4.292435 2.174967 6.121460 5.643282 6.274891 5.505419 6.308137 5.823471 4.952224 3.087540 2.527214 0.000000 3.473433 4.537920 2.742292 3.017567 3.962352 3.483373 2.173121 5.590585 5.374336 4.822350 1.096489 3.430491 6.801494 6.254131 5.091361 2.179490 3.917062 3.443409 3.573519 2.741615 4.308681 4.863732 4.970825 6.423840 5.561773 0.000000 3.613436 4.457849 2.743320 3.967362 3.020530 3.482739 2.173421 5.600706 5.834037 4.773812 3.430550 1.096677 5.839079 6.881652 5.541380 3.917331 2.180216 3.443932 4.868522 4.318351 2.743501 3.572939 6.270377 6.715148 4.581489 4.333224 0.000000 4.447561 2.640059 4.783404 5.264511 4.705995 3.704158 6.045153 2.185259 3.520878 4.133937 7.113194 6.455914 1.103813 2.792914 5.606948 8.335705 7.781021 8.633546 4.885532 6.358325 5.575875 3.830074 4.346064 3.772842 3.793830 7.139670 5.927684 0.000000 4.618116 3.432861 5.729165 6.383784 6.051495 4.352078 6.830275 2.199128 2.872857 3.736189 7.721396 7.279127 1.105984 2.741821 4.956579 8.866083 8.482710 9.211610 5.944493 7.456790 6.976708 5.339301 3.778138 2.587300 3.420203 7.685310 6.877352 1.794256 0.000000 3.520484 2.796039 4.591396 5.546891 4.938685 3.334635 5.515908 2.212216 2.801924 2.893518 6.561380 5.730113 1.104938 3.505288 4.258133 7.607607 6.901602 7.760568 5.407755 6.596950 5.728506 4.324841 3.863244 2.955866 2.229664 6.746779 5.232733 1.783253 1.795737 0.000000 4.219813 2.693809 4.636803 4.548094 5.161435 3.582843 5.877585 2.195049 2.795918 4.102250 6.252022 6.971629 3.498127 1.104755 5.130002 7.574396 8.180027 8.448336 3.676256 5.395279 6.253709 4.832338 2.447450 3.337542 4.738960 5.703388 7.032133 3.786391 3.780207 4.369689 0.000000 4.914607 3.421125 5.773361 5.951228 6.217014 4.472792 7.006505 2.197918 2.795534 4.283871 7.556051 7.889582 2.799365 1.106051 5.325547 8.825056 9.113016 9.536913 5.169838 6.910808 7.293535 5.662914 2.922191 2.743902 4.631944 7.158942 7.773355 3.200166 2.555388 3.801922 1.795779 0.000000 4.852898 2.671069 4.930130 4.812559 4.981590 3.930746 6.354326 2.185009 3.505970 4.711391 7.057528 7.242115 2.745090 1.103832 6.025508 8.422715 8.578510 9.106702 3.972999 5.798899 6.034685 4.303680 3.691606 3.902405 4.973377 6.694213 7.036415 2.553498 3.038411 3.782879 1.786036 1.797398 0.000000 2.608595 4.831478 4.870809 6.227047 6.249564 4.011631 4.570217 4.724487 3.523489 2.173411 4.727935 4.773354 5.286495 5.989408 1.103351 5.073999 5.116083 5.260527 6.471612 6.787478 6.820306 6.506181 3.767602 3.867681 2.515262 5.014151 5.093095 6.206206 5.723206 4.741297 6.036809 6.313357 6.853435 0.000000 3.392477 4.976432 5.806636 7.010456 7.093295 4.587080 5.897095 4.324120 2.876473 2.173178 6.114162 6.262753 4.787244 5.389607 1.105339 6.661615 6.798287 6.987398 6.990354 7.715377 7.840152 7.126012 3.176831 2.712310 2.519183 6.181620 6.443532 5.851315 4.884604 4.418452 5.539757 5.405348 6.366712 1.794034 0.000000 2.701137 4.521641 4.910900 5.954678 6.360618 3.906526 4.898335 4.231656 2.815152 2.176648 4.794117 5.564240 5.198238 5.135635 1.104104 5.375857 6.074039 5.990619 5.946649 6.499800 7.114550 6.603568 2.555114 3.191833 3.096007 4.674361 6.004693 6.151260 5.526521 5.019561 4.943127 5.386941 6.125733 1.788555 1.795110 0.000000 5.052606 6.727949 4.721175 5.257414 5.852582 5.505883 3.450189 7.701335 7.217555 6.284011 2.177752 3.916854 8.765536 8.559310 6.076374 1.096202 3.438982 2.179638 5.996141 4.793365 5.834488 6.845711 6.880892 8.159047 6.897052 2.509532 5.013521 9.194954 9.634508 8.478148 8.063582 9.391533 9.075761 5.584867 7.118097 5.690372 0.000000 5.148957 6.673753 4.722036 5.857075 5.259843 5.505047 3.450470 7.707997 7.565899 6.245128 3.916803 2.177897 8.038587 9.028950 6.457173 3.439127 1.096234 2.179770 6.850513 5.844341 4.794070 5.995805 7.872893 8.389583 6.129799 5.013284 2.510171 8.285764 9.000225 7.326015 9.054787 9.868663 9.331656 5.653666 7.345153 6.826777 4.346615 0.000000 5.728464 7.572314 5.454644 6.351119 6.349921 6.283459 3.942794 8.573120 8.146516 6.886801 3.443677 3.443707 9.280055 9.726320 6.697659 2.182660 2.182309 1.096117 7.290235 6.032328 6.027053 7.287473 8.129120 9.012486 7.137852 4.350477 4.350844 9.669642 10.193470 8.720148 9.481033 10.555240 10.180851 5.884967 7.654171 6.694353 2.513751 2.513508 0.000000 C16H21NO 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 0 222.1772999999999 AuxInfo=1/0/N:15,13,14,18,16,17,11,12,4,5,9,10,7,6,8,3,2,1/E:(2,3)(5,6)(7,8)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,13.3,14.3,17.2/rA:39ON2CCCC3C3CCCC3C3CCCC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s1s2s3;s3;s2;s8;s1s9;s7;s7;s8;s8;s10;s11;s12;s16s17;s4;s4;s5;s5;s9;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7277240 0.2760227 0.2319590 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= 11325 NPrTT= 57057 LenC2= 10416 LenP2D= 33729. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 9.97D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 217 217 217 217 217 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -750.863199954689 -750.951999198775 -0.088799244086 -751.142301758768 -0.190302559993 -750.275142692013 0.867159066755 -751.112304946647 -0.837162254634 -751.223987295480 -0.111682348834 -751.224320676641 -0.000333381161 -751.224505773391 -0.000185096750 -751.224522105814 -0.000016332423 -751.224618321093 -0.000096215279 -751.224618245132 0.000000075961 -751.224618738592 -0.000000493460 -751.224618913352 -0.000000174759 -751.224618971576 -0.000000058224 -751.224618974779 -0.000000003203 -751.224618974811 -0.000000000032 -751.224618974840 -0.000000000029 -751.224618975 17 7.473212283829e+02 -4.407037299643e+03 1.578358853530e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082069. IVT= 169516 IEndB= 169516 NGot= 939524096 MDV= 632986700 LenX= 632986700 LenY= 632936975 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523480 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311923949. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.03D-14 1.00D-09 XBig12= 2.78D+02 7.23D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 7.71D+01 2.05D+00. 117 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 1.86D-01 5.70D-02. 117 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 4.16D-05 7.02D-04. 62 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 1.31D-08 1.30D-05. 4 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 1.51D-12 9.42D-08. 1 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 6.85D-16 2.57D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 535 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 212.089 -21.586 162.523 -0.489 -1.011 154.144 338.508 -59.468 268.623 -0.500 -4.496 300.851 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3278S 2018-04-23T14:18:18.000+02:00 -18.78377 -13.97007 -9.98027 -9.95963 -9.94109 -9.92021 -9.90698 -9.89967 -9.89842 -9.89808 -9.89787 -9.89492 -9.89455 -9.89384 -9.89281 -9.88984 -9.88319 -9.87876 -0.96502 -0.82722 -0.79082 -0.75922 -0.73622 -0.68761 -0.66890 -0.66484 -0.62431 -0.61616 -0.59811 -0.54544 -0.54347 -0.53986 -0.52212 -0.49787 -0.47174 -0.46253 -0.44031 -0.43345 -0.41039 -0.40217 -0.39696 -0.39329 -0.38903 -0.38073 -0.36409 -0.36281 -0.35472 -0.34743 -0.34352 -0.33814 -0.32608 -0.32305 -0.31645 -0.31484 -0.30926 -0.29908 -0.29546 -0.29319 -0.28378 -0.27709 -0.26084 -0.24128 -0.21680 -0.21326 -0.20349 -0.19258 -0.03071 -0.02987 -0.01423 0.05455 0.08253 0.08824 0.09037 0.09632 0.10225 0.10526 0.11142 0.11812 0.12155 0.12596 0.13135 0.13528 0.13749 0.14277 0.14372 0.14602 0.15096 0.15965 0.16080 0.17292 0.17699 0.17814 0.18362 0.19127 0.19821 0.20677 0.21094 0.21798 0.21899 0.22332 0.23184 0.23424 0.23803 0.24583 0.25634 0.26399 0.26562 0.27523 0.27861 0.28487 0.28606 0.29541 0.30527 0.30945 0.31535 0.31927 0.33046 0.33219 0.33365 0.33855 0.34841 0.35953 0.37060 0.37674 0.37782 0.38129 0.39128 0.39521 0.39960 0.40393 0.41000 0.41572 0.41906 0.42527 0.42851 0.43583 0.44455 0.45331 0.46187 0.46508 0.47902 0.49664 0.50146 0.51282 0.52276 0.53281 0.53895 0.54772 0.58205 0.58999 0.60997 0.62740 0.64243 0.65220 0.66883 0.67711 0.71029 0.71383 0.74221 0.77645 0.78202 0.80892 0.83289 0.86196 0.87550 0.90959 0.92074 0.93176 0.93490 0.94280 0.95853 0.97326 0.97578 0.98187 0.99406 1.01890 1.03242 1.05815 1.07407 1.08408 1.09375 1.09600 1.10261 1.11811 1.13268 1.14562 1.16346 1.17157 1.18079 1.18540 1.22894 1.24202 1.25230 1.27059 1.27374 1.29452 1.30522 1.31401 1.35676 1.39158 1.40363 1.51913 1.57847 1.82505 22.32686 22.47887 22.49721 22.56292 22.56664 22.56875 22.59108 22.63290 22.63704 22.64987 22.65384 22.66355 22.67476 22.69384 22.72510 22.79290 31.60144 41.57871 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 O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.257461 -0.109031 0.010963 -0.546239 -0.543972 0.161879 0.480525 0.220014 -0.483419 -0.002004 -0.420275 -0.424655 -0.718717 -0.718875 -0.720969 -0.232574 -0.232135 -0.245175 0.260869 0.240256 0.239751 0.266669 0.221651 0.210786 0.218451 0.237948 0.238336 0.236593 0.204587 0.215085 0.219918 0.198831 0.230188 0.242506 0.207798 0.223916 0.221679 0.221746 0.224557 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 O N C C C C C C C C C C C C C C C C -0.257461 -0.109031 0.010963 -0.045114 -0.037552 0.161879 0.480525 0.220014 -0.050982 0.216447 -0.182327 -0.186319 -0.062453 -0.069938 -0.046749 -0.010895 -0.010389 -0.020618 0.00000 5.19417733e-01 7.18234621e-01 4.49757326e-02 2.12089198e+02 -2.15864551e+01 1.62523352e+02 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