Gaussian 09 GINC-KIMIK2124 CBGUSER 000027388 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 232.15399999999988 0 1 AuxInfo=1/0/N:12,10,15,16,7,8,17,18,9,14,11,13,6,3,4,5,1,2/E:(3,4)(7,8)/CRV:3.3,4.3,7.3,8.3,10.3,11.3,12.3,13.2,17.1,18.1/rA:36O1O1NNNN2CCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s3;s4s7;s8;s1s3s7;s10;s2s5;s13;s14;s14;s6s15;s6s16;s7;s7;s8;s8;s9;s9;s10;s10;s3;s4;s12;s12;s12;s5;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2418.inp" -scrdir="/scratch/" chk=000027388.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000027388 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 16 16 14 14 14 14 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 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 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 2 2 2 2 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 (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 1 2 3 3 3 4 4 4 5 5 6 6 7 7 7 7 8 8 8 9 9 10 10 10 12 12 12 13 14 14 15 15 16 16 17 18 11 13 8 11 27 5 9 28 13 32 17 18 9 11 19 20 10 21 22 23 24 12 25 26 29 30 31 14 15 16 17 33 18 34 35 36 1.2281 1.2287 1.4434 1.3873 1.0159 1.3866 1.4577 1.0195 1.3838 1.0147 1.3519 1.352 1.525 1.5185 1.0971 1.0971 1.524 1.0955 1.0951 1.0978 1.0974 1.5221 1.0961 1.0965 1.0947 1.0947 1.0945 1.4862 1.3745 1.3745 1.3855 1.0838 1.3856 1.0829 1.085 1.0851 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 11 5 5 9 4 4 13 17 9 9 9 11 11 19 3 3 3 10 10 21 4 4 4 7 7 23 8 8 8 12 12 25 1 1 3 10 10 10 29 29 30 2 2 5 13 13 15 14 14 17 14 14 18 6 6 15 6 6 16 3 3 3 4 4 4 5 5 5 6 7 7 7 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 11 27 27 9 28 28 13 32 32 18 11 19 20 19 20 20 10 21 22 21 22 22 7 23 24 23 24 24 12 25 26 25 26 26 3 7 7 29 30 31 30 31 31 5 14 14 15 16 16 17 33 33 18 34 34 15 35 35 16 36 36 122.0749 118.2804 119.6439 110.1111 106.8908 109.7012 118.7344 117.2172 123.8387 116.3639 112.2959 110.2466 110.1638 108.0608 108.0396 107.8963 112.3903 109.1813 107.1968 109.6852 110.44 107.8135 110.3559 110.4416 109.8839 109.3728 109.4618 107.2661 112.733 108.9534 109.998 108.9592 108.9182 107.1175 124.9673 123.353 111.6798 110.9897 110.0716 111.5081 108.0112 108.3988 107.7344 125.1998 119.1873 115.6071 118.9644 118.9643 122.0713 116.7436 123.0277 120.228 116.7334 124.3202 118.9178 124.0413 115.1647 120.7939 124.0465 115.1466 120.8054 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 27 27 27 8 8 27 27 9 9 28 28 5 5 5 28 28 28 4 4 32 32 18 18 17 17 11 11 11 19 19 19 20 20 20 9 9 19 19 20 20 3 3 3 21 21 21 22 22 22 8 8 8 25 25 25 26 26 26 2 2 5 5 13 13 16 16 13 13 15 15 14 14 33 33 14 14 34 34 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 8 8 8 8 8 8 11 11 11 11 5 5 5 5 9 9 9 9 9 9 13 13 13 13 17 17 18 18 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 10 21 22 10 21 22 1 7 1 7 13 32 13 32 7 23 24 7 23 24 2 14 2 14 15 35 16 36 4 23 24 4 23 24 4 23 24 1 3 1 3 1 3 12 25 26 12 25 26 12 25 26 29 30 31 29 30 31 29 30 31 15 16 15 16 17 33 17 33 18 34 18 34 6 35 6 35 6 36 6 36 89.9898 -31.9511 -148.4847 -89.6825 148.3765 31.843 0.0101 179.9494 179.6781 -0.3826 -121.4225 63.6345 119.4749 -55.4681 -177.1001 -56.0442 62.0968 -59.728 61.3279 179.4689 -0.0068 -179.1165 174.578 -4.5318 -0.0184 -179.9312 0.0193 -179.5482 -179.4046 58.9048 -58.3496 60.0387 -61.6519 -178.9064 -58.9322 179.3772 62.1227 -0.0534 -179.9939 121.7578 -58.1826 -121.7462 58.3133 60.9031 -178.0097 -60.8705 -177.4428 -56.3556 60.7836 -58.7525 62.3347 179.4739 57.1746 176.6978 -63.7929 -63.9092 55.614 175.1232 179.5569 -60.9199 58.5893 -26.1479 153.8341 153.0189 -26.9992 179.9819 -0.325 0.0005 179.6936 -179.9811 -1.9508 0.0003 178.0306 0.0091 179.9171 -179.6932 0.2149 -0.0107 179.5335 -178.1523 1.3919 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 188 216 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 36 36 36 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= 10440 NPrTT= 53082 LenC2= 8258 LenP2D= 26173. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.53D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00085 0.00142 0.00278 0.00351 0.00438 0.00492 0.00769 0.01065 0.01153 0.01486 0.01522 0.01889 0.01972 0.02142 0.02295 0.02307 0.02314 0.02350 0.02354 0.02403 0.02470 0.02977 0.03606 0.04197 0.04421 0.04690 0.04866 0.04927 0.05484 0.05518 0.05572 0.05592 0.05702 0.08484 0.08841 0.09171 0.09792 0.12348 0.12551 0.12667 0.12850 0.12901 0.15286 0.15907 0.15934 0.16000 0.16013 0.16017 0.16022 0.16061 0.16137 0.20837 0.21601 0.21879 0.21948 0.22059 0.22373 0.22747 0.22952 0.23154 0.24075 0.24529 0.25182 0.25573 0.26533 0.29527 0.29880 0.30176 0.30403 0.30916 0.33956 0.33986 0.34054 0.34080 0.34123 0.34156 0.34225 0.34260 0.34298 0.34360 0.34808 0.34970 0.35394 0.35416 0.35563 0.35975 0.36706 0.39311 0.43731 0.43952 0.45105 0.45174 0.45686 0.46846 0.48017 0.48400 0.49860 0.50914 0.54091 0.54798 0.84817 0.92676 RFO step: Lambda=-2.62257290D-08. 1 2 3 0.00175598 0.00000205 0.00000000 0.00000113 0.00000013 0.00000013 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 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 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 2.40140 2.38366 2.78653 2.61650 1.92933 2.66030 2.79828 1.94540 2.64049 1.94478 2.58665 2.58090 2.91484 2.89895 2.09727 2.08798 2.92428 2.08573 2.09360 2.10431 2.08704 2.91774 2.09406 2.09069 2.09199 2.08769 2.09095 2.86568 2.67692 2.68078 2.66662 2.06727 2.67253 2.07087 2.07018 2.07094 2.13787 2.07295 2.07186 2.00358 1.95488 1.99532 2.12099 2.08738 2.07476 2.03921 1.93764 1.90427 1.91237 1.87096 1.96340 1.87286 1.98101 1.85507 1.89746 1.91816 1.91759 1.89178 1.89999 1.98639 1.87983 1.89360 1.92151 1.88224 1.98561 1.87910 1.89729 1.91145 1.92285 1.86312 2.14107 2.12887 2.01307 1.94083 1.93743 1.94788 1.87806 1.88646 1.87002 2.16961 2.12144 1.99183 2.05578 2.16898 2.05766 2.07941 2.08246 2.12124 2.07560 2.12873 2.07805 2.15622 2.01873 2.10823 2.15800 2.02021 2.10495 1.79875 -0.31167 -2.34479 -1.30830 2.86447 0.83134 -0.00099 3.12089 3.10608 -0.05522 -2.08782 1.06449 1.88212 -1.24876 3.05026 -1.11858 0.96716 -0.93891 1.17543 -3.02201 -0.09414 3.07390 3.03681 -0.07833 -0.00654 3.13225 0.01374 -3.12079 3.01713 0.84693 -1.20913 0.95894 -1.21126 3.01587 -1.08680 3.02618 0.97012 -0.78693 2.37422 1.29137 -1.83066 -2.93711 0.22404 1.10789 -3.05371 -1.04158 -3.10076 -0.97917 1.03296 -1.02061 1.10099 3.11311 1.00211 3.09242 -1.10593 -1.10140 0.98891 3.07375 3.13756 -1.05532 1.02952 -0.44062 2.65798 2.67534 -0.50925 3.12472 -0.00468 0.02332 -3.10608 -3.11527 -0.01707 -0.01671 3.08149 -0.01211 3.13242 3.11701 -0.02164 -0.00207 3.13213 -3.10155 0.03265 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 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 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00003 0.00000 0.00011 0.00022 0.00009 -0.00001 0.00000 0.00000 0.00000 -0.00010 -0.00006 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00003 -0.00001 -0.00013 -0.00017 -0.00036 -0.00002 0.00007 -0.00005 0.00001 0.00007 0.00004 -0.00011 -0.00006 0.00007 -0.00001 0.00005 -0.00012 0.00007 0.00002 -0.00003 0.00000 -0.00008 -0.00008 0.00002 0.00016 0.00005 -0.00007 0.00010 -0.00010 0.00006 -0.00006 0.00000 0.00000 0.00004 -0.00006 0.00002 0.00000 -0.00003 0.00010 -0.00002 0.00001 -0.00007 0.00005 0.00001 -0.00005 -0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00002 -0.00001 -0.00004 0.00005 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00211 0.00213 0.00215 0.00206 0.00208 0.00210 0.00008 0.00007 0.00013 0.00012 -0.00075 -0.00071 0.00008 0.00012 0.00003 0.00013 0.00001 -0.00072 -0.00063 -0.00075 -0.00003 -0.00004 -0.00007 -0.00007 0.00004 0.00003 -0.00006 -0.00003 0.00064 0.00069 0.00064 0.00064 0.00069 0.00064 0.00070 0.00075 0.00070 0.00044 0.00046 0.00049 0.00051 0.00048 0.00050 -0.00002 -0.00011 -0.00013 -0.00012 -0.00021 -0.00023 -0.00012 -0.00021 -0.00023 -0.00028 -0.00031 -0.00036 -0.00017 -0.00021 -0.00025 -0.00013 -0.00017 -0.00021 -0.00047 -0.00056 -0.00046 -0.00055 -0.00011 -0.00006 -0.00002 0.00003 0.00010 0.00010 0.00000 0.00001 0.00000 0.00001 -0.00005 -0.00004 0.00004 0.00001 0.00004 0.00001 -0.00002 -0.00001 -0.00004 0.00001 0.00000 -0.00002 -0.00013 -0.00002 -0.00001 0.00001 0.00002 -0.00002 0.00010 -0.00001 -0.00003 0.00000 -0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00003 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00003 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00009 -0.00005 -0.00005 -0.00007 0.00001 -0.00001 0.00001 -0.00009 0.00008 0.00001 -0.00007 0.00001 0.00000 0.00006 -0.00002 0.00002 -0.00005 -0.00007 0.00011 0.00007 -0.00002 -0.00004 0.00007 -0.00001 -0.00007 -0.00001 -0.00001 0.00002 -0.00001 0.00006 0.00002 -0.00002 -0.00006 0.00000 0.00006 -0.00003 -0.00003 0.00001 0.00002 0.00001 0.00000 -0.00002 -0.00002 -0.00005 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-0.00097 -0.00094 -0.00093 -0.00002 -0.00009 -0.00007 -0.00020 -0.00027 -0.00025 -0.00022 -0.00029 -0.00027 -0.00008 -0.00010 -0.00014 -0.00003 -0.00005 -0.00009 0.00005 0.00003 -0.00002 -0.00016 -0.00028 -0.00032 -0.00044 -0.00008 -0.00011 0.00004 0.00001 0.00024 0.00025 0.00012 0.00013 -0.00009 0.00003 -0.00007 0.00006 -0.00024 0.00012 -0.00026 0.00010 2.40138 2.38364 2.78648 2.61653 1.92934 2.66039 2.79837 1.94547 2.64048 1.94479 2.58667 2.58088 2.91484 2.89888 2.09725 2.08798 2.92426 2.08571 2.09362 2.10432 2.08703 2.91774 2.09406 2.09070 2.09199 2.08769 2.09097 2.86569 2.67691 2.68074 2.66660 2.06727 2.67255 2.07086 2.07018 2.07094 2.13800 2.07287 2.07180 2.00338 1.95472 1.99496 2.12098 2.08737 2.07479 2.03923 1.93764 1.90432 1.91226 1.87097 1.96346 1.87287 1.98101 1.85488 1.89764 1.91825 1.91754 1.89174 1.89998 1.98630 1.87978 1.89376 1.92155 1.88220 1.98571 1.87905 1.89737 1.91137 1.92279 1.86312 2.14116 2.12879 2.01306 1.94084 1.93742 1.94798 1.87804 1.88645 1.86993 2.16960 2.12145 1.99182 2.05582 2.16889 2.05771 2.07938 2.08249 2.12124 2.07558 2.12874 2.07806 2.15622 2.01871 2.10825 2.15800 2.02021 2.10496 1.80236 -0.30804 -2.34111 -1.30440 2.86838 0.83531 -0.00077 3.12111 3.10602 -0.05529 -2.08991 1.06247 1.88092 -1.24988 3.05011 -1.11859 0.96700 -0.93987 1.17461 -3.02298 -0.09433 3.07387 3.03655 -0.07843 -0.00655 3.13212 0.01392 -3.12094 3.01828 0.84809 -1.20803 0.96005 -1.21014 3.01693 -1.08567 3.02733 0.97121 -0.78797 2.37318 1.29039 -1.83164 -2.93805 0.22311 1.10786 -3.05380 -1.04165 -3.10096 -0.97944 1.03271 -1.02082 1.10070 3.11285 1.00204 3.09232 -1.10607 -1.10142 0.98886 3.07365 3.13761 -1.05529 1.02950 -0.44078 2.65770 2.67502 -0.50968 3.12464 -0.00479 0.02336 -3.10607 -3.11503 -0.01682 -0.01659 3.08162 -0.01221 3.13246 3.11694 -0.02158 -0.00231 3.13224 -3.10180 0.03275 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000007 0.006888 0.001756 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.322976e-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 1 2 3 3 3 4 4 4 5 5 6 6 7 7 7 7 8 8 8 9 9 10 10 10 12 12 12 13 14 14 15 15 16 16 17 18 11 13 8 11 27 5 9 28 13 32 17 18 9 11 19 20 10 21 22 23 24 12 25 26 29 30 31 14 15 16 17 33 18 34 35 36 1.2708 1.2614 1.4746 1.3846 1.021 1.4078 1.4808 1.0295 1.3973 1.0291 1.3688 1.3658 1.5425 1.5341 1.1098 1.1049 1.5475 1.1037 1.1079 1.1136 1.1044 1.544 1.1081 1.1063 1.107 1.1048 1.1065 1.5165 1.4166 1.4186 1.4111 1.094 1.4142 1.0959 1.0955 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 11 5 5 9 4 4 13 17 9 9 9 11 11 19 3 3 3 10 10 21 4 4 4 7 7 23 8 8 8 12 12 25 1 1 3 10 10 10 29 29 30 2 2 5 13 13 15 14 14 17 14 14 18 6 6 15 6 6 16 3 3 3 4 4 4 5 5 5 6 7 7 7 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 11 27 27 9 28 28 13 32 32 18 11 19 20 19 20 20 10 21 22 21 22 22 7 23 24 23 24 24 12 25 26 25 26 26 3 7 7 29 30 31 30 31 31 5 14 14 15 16 16 17 33 33 18 34 34 15 35 35 16 36 36 122.4911 118.7712 118.7089 114.7967 112.0064 114.3235 121.5238 119.5982 118.8752 116.8383 111.0188 109.1064 109.5706 107.1984 112.4946 107.3072 113.5036 106.2876 108.7165 109.9025 109.8696 108.3908 108.8612 113.8117 107.7064 108.4955 110.0943 107.8443 113.7673 107.6643 108.707 109.518 110.1711 106.749 122.6742 121.9755 115.3403 111.2015 111.0067 111.6051 107.6049 108.0861 107.1441 124.3093 121.5496 114.1233 117.7875 124.2731 117.8955 119.1415 119.3164 121.5383 118.9231 121.9675 119.0636 123.5423 115.6649 120.7925 123.6446 115.7492 120.605 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 27 27 27 8 8 27 27 9 9 28 28 5 5 5 28 28 28 4 4 32 32 18 18 17 17 11 11 11 19 19 19 20 20 20 9 9 19 19 20 20 3 3 3 21 21 21 22 22 22 8 8 8 25 25 25 26 26 26 2 2 5 5 13 13 16 16 13 13 15 15 14 14 33 33 14 14 34 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 8 8 8 8 8 8 11 11 11 11 5 5 5 5 9 9 9 9 9 9 13 13 13 13 17 17 18 18 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 10 21 22 10 21 22 1 7 1 7 13 32 13 32 7 23 24 7 23 24 2 14 2 14 15 35 16 36 4 23 24 4 23 24 4 23 24 1 3 1 3 1 3 12 25 26 12 25 26 12 25 26 29 30 31 29 30 31 29 30 31 15 16 15 16 17 33 17 33 18 34 18 34 6 35 6 35 6 36 6 103.0605 -17.8573 -134.3467 -74.9603 164.122 47.6325 -0.0569 178.814 177.965 -3.1641 -119.6235 60.9905 107.8373 -71.5486 174.7668 -64.0901 55.4143 -53.7957 67.3474 -173.1483 -5.3939 176.1215 173.9964 -4.4882 -0.3744 179.465 0.787 -178.8079 172.869 48.5256 -69.2778 54.9432 -69.4002 172.7964 -62.2693 173.3873 55.5839 -45.0877 136.0327 73.9902 -104.8893 -168.2841 12.8363 63.4772 -174.9645 -59.6781 -177.6604 -56.1021 59.1842 -58.4764 63.0819 178.3683 57.4168 177.1827 -63.365 -63.1054 56.6606 176.1128 179.7688 -60.4652 58.9871 -25.2457 152.2911 153.2855 -29.1777 179.0333 -0.2682 1.3363 -177.9652 -178.4918 -0.978 -0.9574 176.5563 -0.694 179.4745 178.5915 -1.24 -0.1185 179.4576 -177.7055 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 232.15399999999988 AuxInfo=1/0/N:12,10,15,16,7,8,17,18,9,14,11,13,6,3,4,5,1,2/E:(3,4)(7,8)/CRV:3.3,4.3,7.3,8.3,10.3,11.3,12.3,13.2,17.1,18.1/rA:36O1O1NNNN2CCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s3;s4s7;s8;s1s3s7;s10;s2s5;s13;s14;s14;s6s15;s6s16;s7;s7;s8;s8;s9;s9;s10;s10;s3;s4;s12;s12;s12;s5;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.368910 0.000000 2.320695 7.103567 0.000000 4.242362 2.766803 4.854070 0.000000 5.018793 2.320504 6.043559 1.386617 0.000000 9.314675 4.965543 10.843803 6.370847 5.005451 0.000000 2.421698 4.835776 2.405587 2.448854 3.678847 8.586844 0.000000 2.865785 8.412586 1.443359 6.210609 7.326819 11.988503 3.782628 0.000000 2.798893 3.821377 3.755073 1.457660 2.331830 7.110613 1.524999 4.999969 0.000000 3.536906 8.752979 2.466121 6.909095 7.993482 12.485618 4.571570 1.524028 5.704980 0.000000 1.228092 6.078673 1.387293 3.805784 4.858372 9.537730 1.518497 2.476789 2.527561 3.314769 0.000000 4.570763 8.813313 3.002652 7.183370 8.374180 12.967488 4.922481 2.536169 6.193240 1.522063 4.025616 0.000000 6.022889 1.228664 7.025253 2.383827 1.383823 4.249211 4.677407 8.312151 3.405296 8.801725 5.870509 9.056300 0.000000 7.058894 2.345122 8.313467 3.712754 2.429341 2.762964 5.992412 9.544084 4.595442 10.039600 7.079563 10.394218 1.486247 0.000000 8.337953 2.801650 9.480713 4.807108 3.638760 2.417573 7.140902 10.743823 5.824078 11.175884 8.297241 11.420193 2.465124 1.374522 0.000000 6.930387 3.532812 8.473453 4.180381 2.809178 2.417732 6.257038 9.602577 4.754214 10.165292 7.153849 10.710907 2.465127 1.374528 2.405203 0.000000 9.346508 4.166605 10.657306 6.018454 4.746251 1.351940 8.336067 11.878291 6.944701 12.322136 9.419464 12.649175 3.718337 2.350121 1.385548 2.728821 0.000000 8.174864 4.667441 9.813459 5.553518 4.173409 1.351957 7.627497 10.904760 6.117062 11.455746 8.476498 12.041933 3.718346 2.350080 2.728654 1.385645 2.297574 0.000000 3.112378 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6.541740 5.148705 0.000000 2.456190 4.856431 2.467506 2.459409 3.752748 8.772976 0.000000 2.868010 8.293080 1.474570 6.226748 7.341734 11.929033 3.865827 0.000000 2.943208 3.959346 3.662580 1.480784 2.433742 7.317746 1.542467 4.931663 0.000000 3.766315 8.626453 2.527650 6.889235 7.837956 12.012046 4.760430 1.547460 5.544821 0.000000 1.270768 6.203328 1.384590 3.822095 4.963688 9.772739 1.534060 2.506969 2.535736 3.488063 0.000000 4.894949 8.540059 3.118360 7.228074 8.174651 12.219946 5.224823 2.589295 6.048303 1.544003 4.280296 0.000000 6.439741 1.261377 6.896656 2.447693 1.397290 4.373560 4.728205 8.231017 3.524597 8.582963 5.990893 8.706175 0.000000 7.480637 2.427428 8.164473 3.774823 2.446233 2.858930 6.056393 9.423477 4.697789 9.663510 7.198785 9.833077 1.516450 0.000000 8.823799 2.887352 9.352219 4.920243 3.688231 2.449366 7.236948 10.648953 5.973936 10.863777 8.457991 10.908081 2.511810 1.416565 0.000000 7.417835 3.689647 8.421303 4.329754 2.953182 2.450639 6.435042 9.554195 4.936830 9.717602 7.364684 10.046209 2.595182 1.418607 2.428885 0.000000 9.886137 4.281456 10.558815 6.170989 4.850803 1.368797 8.481767 11.802473 7.134687 11.942896 9.626279 12.023919 3.811216 2.438182 1.411114 2.767676 0.000000 8.710122 4.837228 9.779495 5.733704 4.344297 1.365754 7.839533 10.867319 6.330535 10.954210 8.723619 11.279452 3.865895 2.439902 2.765454 1.414243 2.329571 0.000000 2.843002 5.228098 3.065590 2.657209 4.016406 9.155211 1.109826 4.388768 2.175222 5.513339 2.142866 6.045711 5.081675 6.425928 7.567033 6.851316 8.827762 8.251313 0.000000 3.357774 4.549184 2.572233 2.721762 4.014675 8.926449 1.104910 4.044164 2.177566 4.815855 2.207071 4.945646 4.709026 6.133975 7.184272 6.704097 8.493932 8.110259 1.783859 0.000000 2.409594 8.664745 2.074961 6.361361 7.429633 11.998951 4.060691 1.103723 5.003254 2.185335 2.553652 3.533216 8.451847 9.574199 10.866502 9.578329 11.970784 10.865671 4.456858 4.508262 0.000000 3.749284 8.966130 2.109548 6.931721 8.135554 12.851201 4.496837 1.107884 5.742974 2.188019 3.286748 2.833069 9.002019 10.267485 11.451399 10.486964 12.654072 11.825938 4.857105 4.542110 1.793652 0.000000 2.564752 4.760505 3.990861 2.182698 2.808492 7.419056 2.170014 5.063706 1.113552 5.712563 2.673088 6.465394 4.082933 5.023462 6.384284 4.979390 7.419667 6.306388 2.557091 3.085002 4.892321 5.941244 0.000000 3.298936 3.811300 3.757141 2.099341 2.647227 7.025056 2.183913 4.934894 1.104413 5.237811 2.861245 5.610979 3.432419 4.498663 5.764874 4.680603 6.877285 6.036571 3.091236 2.488441 5.120207 5.827249 1.792607 0.000000 4.429426 9.708857 3.449301 7.900088 8.835000 12.945173 5.737430 2.159456 6.518040 1.108129 4.363482 2.180635 9.622732 10.664449 11.889467 10.643003 12.935928 11.848452 6.416292 5.863782 2.464691 2.512599 6.574325 6.239173 0.000000 3.438048 8.161872 2.774486 6.466433 7.266361 11.190822 4.579306 2.171824 5.067839 1.106345 3.345020 2.187694 8.007994 8.973553 10.203896 8.913280 11.209499 10.098002 5.440506 4.751254 2.500061 3.091865 5.148162 4.635614 1.777232 0.000000 3.227930 6.601649 1.020960 4.843085 6.068508 10.811932 2.579494 2.160075 3.864039 2.971199 2.077867 3.044833 6.774668 8.120541 9.210041 8.535965 10.471945 9.909811 3.181468 2.238156 2.987493 2.454700 4.436981 3.904126 3.953257 3.333689 0.000000 4.547773 3.410345 5.143415 1.029459 2.031673 7.054474 2.677606 6.527816 2.123271 7.380093 4.084525 7.777174 3.065482 4.343990 5.390303 4.938237 6.639943 6.297703 2.429299 3.012468 6.599683 7.133852 2.593230 2.994568 8.360765 7.054759 5.137952 0.000000 5.483394 9.178811 3.477641 7.843291 8.892214 13.111748 5.714127 2.844530 6.730451 2.201314 4.795384 1.107036 9.428472 10.634934 11.678865 10.931696 12.847380 12.199633 6.405392 5.357008 3.841909 2.638850 7.185216 6.407770 2.556991 3.113994 3.259937 8.295943 0.000000 5.694588 9.064152 4.130624 7.953167 8.780709 12.492706 6.112107 3.543942 6.767045 2.197130 5.183629 1.104759 9.225651 10.252942 11.298323 10.402627 12.344783 11.563107 7.002138 5.831056 4.365025 3.831305 7.162264 6.192489 2.511536 2.544734 4.085180 8.586940 1.784887 0.000000 4.752810 7.540685 2.864463 6.428539 7.357070 11.379874 4.595854 2.896331 5.367481 2.205982 3.935766 1.106484 7.788699 8.945708 9.963843 9.257730 11.108146 10.504614 5.480489 4.158245 3.900099 3.246701 5.935000 4.876499 3.111794 2.545267 2.537984 7.017374 1.791753 1.779176 0.000000 5.334204 3.248481 6.463693 2.114730 1.029133 4.883004 4.235173 7.677717 2.806781 8.176295 5.269963 8.669204 2.097704 2.561476 3.888900 2.591002 4.834815 3.916362 4.436040 4.705705 7.625854 8.528703 2.770001 3.070575 9.111188 7.527210 6.642229 2.543517 9.433562 9.253285 7.933305 0.000000 9.122519 2.585116 9.421259 5.023995 3.990530 3.435603 7.300798 10.774511 6.198457 11.031946 8.618320 10.960154 2.687284 2.172766 1.093954 3.422727 2.191550 3.859036 7.587194 7.106048 11.076129 11.500950 6.756725 6.030376 12.092515 10.459310 9.167134 5.420354 11.658020 11.384084 9.963486 4.411639 0.000000 6.549153 4.053652 7.731271 3.988576 2.740766 3.419691 5.852331 8.783216 4.313511 8.945036 6.624992 9.398491 2.871106 2.204419 3.440807 1.095855 3.861275 2.169495 6.304713 6.256629 8.728219 9.754105 4.183207 4.055923 9.823791 8.103772 7.954629 4.641971 10.310186 9.760216 8.688346 2.166701 4.355480 0.000000 10.916311 4.971190 11.498488 7.089439 5.816181 2.091078 9.414847 12.765911 8.118647 12.896719 10.605309 12.904589 4.695091 3.439458 2.184971 3.862646 1.095493 3.304166 9.738947 9.358601 12.973956 13.591264 8.454425 7.862579 13.904902 12.184951 11.355653 7.513530 13.705703 13.210615 11.957713 5.860032 2.544239 4.955420 0.000000 8.941331 5.810727 10.185445 6.397234 5.047960 2.089670 8.356127 11.175681 6.818122 11.209170 9.096599 11.631854 4.773153 3.440939 3.860786 2.186134 3.305659 1.095894 8.786069 8.724654 11.092091 12.178082 6.639825 6.505516 12.038592 10.292049 10.408663 6.966370 12.594709 11.868880 10.930614 4.466742 4.954034 2.504759 4.173276 0.000000 0.9333035 0.1096574 0.1089217 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= 202 202 202 202 202 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 10440 NPrTT= 53082 LenC2= 8293 LenP2D= 26102. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.62D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 203 203 203 203 203 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -836.009027644706 -835.816043142645 0.192984502060 -836.260348176427 -0.444305033781 -836.323740456075 -0.063392279648 -836.407229012673 -0.083488556598 -836.412047640255 -0.004818627583 -836.413254426563 -0.001206786308 -836.413436988246 -0.000182561683 -836.413447562905 -0.000010574659 -836.413433867707 0.000013695198 -836.413432350212 0.000001517495 -836.413434311509 -0.000001961297 -836.413434290114 0.000000021394 -836.413434326586 -0.000000036471 -836.413434330337 -0.000000003752 -836.413434330431 -0.000000000094 -836.413434330425 0.000000000005 -836.413434330 17 8.337721406697e+02 -4.382918969218e+03 1.496932035698e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279905428. IVT= 161614 IEndB= 161614 NGot= 4160749568 MDV= 3885953189 LenX= 3885953189 LenY= 3885906092 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.87448947e+00 1.48976458e-01 1.72313494e+00 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 8 8 7 7 7 7 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 0.002443448 0.045211210 -0.029054198 -0.017055588 -0.046262055 -0.014371017 0.011109129 0.004387973 0.002492303 -0.011641744 -0.007851323 0.005560272 0.011717095 -0.005740546 -0.002775805 0.010080425 0.006780343 -0.001350685 0.005091601 -0.001254918 -0.000190849 -0.007805753 0.005628887 -0.001292002 -0.014682823 0.002252560 -0.008272939 -0.003160920 -0.000404983 -0.004880184 -0.007396034 -0.043065708 0.028116386 -0.001973099 -0.003264627 -0.002550603 0.014434656 0.023397694 0.007602519 -0.041854300 -0.007554963 0.012656276 0.015467055 -0.015522661 -0.002328069 0.006426962 0.023327598 -0.001484853 0.020880013 -0.004192115 -0.003385767 0.012799369 0.020233382 -0.003034482 -0.000105581 -0.002757219 0.008165005 0.002953652 -0.006752154 -0.000351077 0.002753799 0.005629058 0.000338488 -0.008217658 0.000227338 0.003860126 -0.002249453 0.012822608 0.000866269 0.001732245 -0.000607792 -0.002526921 -0.005387884 0.005384622 -0.002035845 0.004759703 0.004126724 -0.002946795 0.002219390 -0.003295075 0.001313610 -0.005434685 -0.009588196 0.012231074 -0.005770462 -0.003015315 0.005158188 -0.002489638 -0.003986662 -0.005096779 0.005494590 -0.004390027 0.001204659 0.009459100 0.009345249 0.000022764 -0.005246556 -0.005324432 -0.000230412 -0.006747359 0.002527981 -0.000134943 0.006415671 -0.004568168 -0.000924090 0.000981636 0.008115711 -0.000369623 0.046262055 0.012063679 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -836.436555984095 -836.436609839100 -0.000053855005 -836.436802880794 -0.000193041694 -836.436795309548 0.000007571246 -836.436803864766 -0.000008555218 -836.436804161743 -0.000000296977 -836.436804171171 -0.000000009427 -836.436804178638 -0.000000007467 -836.436804179305 -0.000000000667 -836.436804179346 -0.000000000040 -836.436804179348 -0.000000000002 -836.436804179 11 8.324169782934e+02 -4.340613552846e+03 1.476621019114e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279905428. IVT= 161614 IEndB= 161614 NGot= 4160749568 MDV= 3885953189 LenX= 3885953189 LenY= 3885906092 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= 23436 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.741304 -18.734540 -14.061815 -14.033765 -14.033131 -14.009814 -10.012661 -10.005975 -9.948582 -9.946384 -9.945755 -9.938993 -9.936399 -9.934629 -9.925663 -9.921001 -9.903157 -9.893990 -0.962029 -0.947628 -0.909881 -0.874377 -0.847778 -0.782108 -0.747290 -0.717820 -0.704366 -0.692147 -0.634930 -0.604413 -0.586615 -0.579371 -0.549784 -0.543532 -0.529143 -0.520614 -0.485156 -0.462049 -0.451761 -0.444095 -0.434384 -0.427352 -0.412204 -0.399431 -0.395560 -0.394624 -0.390195 -0.377493 -0.369336 -0.357766 -0.353139 -0.350753 -0.345899 -0.336117 -0.329827 -0.322381 -0.309414 -0.302769 -0.301680 -0.267582 -0.252708 -0.236045 -0.221750 -0.214779 -0.211932 -0.207099 -0.196931 -0.092735 -0.062033 -0.027397 -0.007497 0.037558 0.046805 0.049943 0.079521 0.090929 0.095541 0.098656 0.104751 0.109444 0.113321 0.116112 0.126375 0.136676 0.142258 0.144876 0.149471 0.150758 0.153696 0.156145 0.166612 0.173500 0.177254 0.184699 0.188152 0.192927 0.193821 0.197068 0.209801 0.212736 0.226532 0.239817 0.251647 0.254286 0.261669 0.268914 0.271239 0.272450 0.279758 0.286172 0.289625 0.292428 0.306537 0.315449 0.315808 0.322932 0.326372 0.339071 0.344977 0.351748 0.353724 0.368586 0.373430 0.384038 0.390138 0.397695 0.404417 0.405909 0.415758 0.422119 0.426749 0.432667 0.443835 0.451219 0.459653 0.465405 0.483614 0.499841 0.518131 0.521243 0.540736 0.551632 0.578357 0.582252 0.605212 0.614598 0.622512 0.625315 0.637659 0.654000 0.662199 0.679667 0.696115 0.728677 0.743267 0.776704 0.798256 0.811784 0.814538 0.817232 0.841106 0.847202 0.867849 0.872118 0.877819 0.904730 0.918888 0.930607 0.936004 0.943349 0.960719 0.969847 0.988221 1.001904 1.005259 1.017590 1.038872 1.046366 1.070863 1.083878 1.096138 1.111424 1.130201 1.143321 1.151628 1.162067 1.171303 1.232215 1.282530 1.293872 1.315067 1.332183 1.339716 1.426991 1.475356 1.494917 1.682740 1.689437 22.278059 22.417489 22.491799 22.498711 22.502194 22.551301 22.583669 22.596598 22.631128 22.641968 22.653530 22.704744 31.424311 31.470980 31.492610 31.497967 41.551162 41.556375 29.117442 29.117819 22.046901 22.049565 22.045904 22.046742 15.957070 15.958383 15.955615 15.954492 15.955637 15.958868 15.959010 15.954180 15.953805 15.955843 15.958645 15.957909 2.323846 2.444969 2.266494 1.831747 2.104735 1.835907 1.727797 1.493251 1.661854 1.599357 1.511419 1.697840 1.549485 1.577909 1.464059 1.648740 1.494039 1.329609 1.352572 1.260780 1.362463 1.426114 1.351237 1.116084 1.347070 1.472429 1.207451 1.277738 1.357904 1.202866 1.216601 1.828028 1.404056 1.781243 1.538994 1.677694 1.507937 1.214284 1.268970 1.450641 1.112445 1.445657 1.169730 2.039932 1.975377 2.071673 2.143733 2.148573 2.011327 1.780305 1.429877 2.117500 2.124070 1.270308 1.454312 1.679146 1.836231 1.126857 1.203793 1.272026 1.230734 1.211183 1.396537 1.148247 1.586446 1.621674 1.269964 1.341288 1.307867 1.321783 1.325124 1.333787 1.540287 1.313923 1.218045 1.322728 1.615379 1.216538 1.299826 1.156410 1.585489 1.520246 1.821675 1.614433 1.269485 1.411685 1.582097 1.340457 1.065396 1.257450 1.311337 1.461343 1.475359 2.031763 1.487790 1.894799 1.430974 1.535195 1.776630 1.856781 1.756086 1.520544 1.569575 1.825588 2.322091 1.954734 2.136290 2.156679 2.412615 2.084434 2.461390 2.153880 2.622813 2.114931 2.196034 2.189478 2.056374 1.659237 2.579881 3.252099 2.586107 2.114199 2.048209 2.339855 2.254192 2.899550 2.453802 2.377921 2.305114 2.141277 2.206193 2.110862 1.994528 2.150950 2.213631 2.365512 2.383950 2.630221 2.676695 2.588136 2.904569 2.523332 2.641055 2.717054 2.759054 2.853885 2.909077 2.712794 2.831538 2.859746 2.816359 2.981328 2.796893 2.978398 2.737163 2.924188 2.800703 3.005164 2.786110 2.754319 2.568048 2.585894 2.651977 2.610126 2.760382 2.715252 2.716894 2.540992 2.763707 2.783500 3.043191 2.750315 3.068487 2.976575 3.431836 3.496547 3.541300 3.489875 5.139790 5.150544 57.413061 57.407130 57.412692 57.406079 57.405362 57.401200 57.394272 57.396469 57.381158 57.375638 57.397197 57.383852 80.094413 80.069636 80.058145 80.065965 105.844908 105.845317 8.324169782934D+02 PT4497.900S 2017-04-30T04:21:46.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O N N N N 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 -0.233996 -0.211070 -0.362355 -0.176311 -0.427093 0.012671 -0.567067 -0.395718 -0.389458 -0.351090 0.239517 -0.694321 0.188812 0.306580 -0.293483 -0.322378 -0.347550 -0.355644 0.214231 0.263425 0.255371 0.207868 0.199425 0.265916 0.207936 0.237291 0.308679 0.255675 0.204563 0.230444 0.217483 0.297695 0.279111 0.236018 0.250966 0.247857 0.00000 -14.00981 -10.01266 -10.00598 -9.94858 -9.94638 -9.94575 -9.93899 -9.93640 -9.93463 -9.92566 -9.92100 -9.90316 -9.89399 -0.96203 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1.17432 0.81429 0.73288 0.62419 0.79886 0.94400 0.89024 0.09692 0.19685 0.08919 1.17435 0.81427 0.73535 0.61751 0.79451 0.91420 0.91589 0.02979 0.17876 0.18432 1.17431 0.81430 0.72716 0.60251 0.92802 0.87488 0.85018 0.19560 0.10306 0.07178 1.17457 0.81414 0.78951 0.25034 0.86545 0.85929 0.74554 0.06856 0.02913 0.15473 1.17426 0.81441 0.72505 0.67969 0.91550 0.87213 0.91473 0.22293 0.14257 0.22540 1.17454 0.81403 0.79224 0.23788 0.85934 0.85786 0.76930 0.10890 0.04792 0.14843 1.17441 0.81397 0.76183 0.42782 0.89654 0.90553 0.78749 -0.06381 -0.16201 0.16735 1.17439 0.81401 0.75600 0.56227 0.89788 0.94126 0.77308 -0.01542 0.18502 0.20304 1.17437 0.81404 0.75120 0.55528 0.92258 0.90278 0.79324 0.14210 0.06362 0.19395 1.17444 0.81418 0.77003 0.49578 0.94328 0.86696 0.76795 0.17314 0.11163 0.20528 1.17444 0.81418 0.76917 0.49438 0.86721 0.92533 0.78590 0.13808 0.14973 0.20969 0.50736 0.26968 0.51131 0.25060 0.50808 0.23396 0.51384 0.27820 0.51018 0.25432 0.51395 0.25077 0.51244 0.28366 0.51220 0.26372 0.49675 0.20040 0.50083 0.22329 0.51033 0.28184 0.51049 0.26024 0.51127 0.27995 0.49425 0.20733 0.50799 0.22058 0.51395 0.25731 0.51555 0.23845 0.51572 0.24083 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 O O N N N N 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 -0.277673 -0.230810 -0.373430 -0.237734 -0.404237 -0.003092 -0.535953 -0.361744 -0.358961 -0.341806 0.248732 -0.686670 0.189570 0.290875 -0.291526 -0.313180 -0.322654 -0.328076 0.222960 0.238091 0.257961 0.207963 0.235502 0.235280 0.203894 0.224079 0.302850 0.275881 0.207828 0.229274 0.208776 0.298419 0.271432 0.228739 0.245994 0.243443 0.00000 -1.52461325e+00 1.01074016e-02 5.01858916e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.8752 0.0257 1.2756 4.0798 -105.3588 -116.0278 -104.4972 12.6286 8.8809 -1.9037 3.2691 -7.3998 4.1307 12.6286 8.8809 -1.9037 -166.9883 15.1367 -7.9202 50.8377 -101.3005 10.9142 8.5850 -0.0578 -23.9686 23.1023 -11607.8666 -797.0531 -851.2117 -213.3182 543.2703 156.5731 -24.1131 231.3827 -4.4608 -2052.8557 -2200.9343 -287.4934 -29.0029 59.7145 29.3457 0 -836.4368042 5.946E-9 1.151E-5 2.4304958,-5.5015917,3.0710958,9.3890405,6.6027076,-1.4153244 C01 [X(C12H18N4O2)] -1.5246132 0.0101074 0.5018589 @ 0.000007101 -0.000012154 0.000006820 0.000003287 0.000008472 0.000008402 -0.000014955 0.000013352 0.000013364 -0.000042849 -0.000027246 -0.000010096 0.000052625 0.000002976 -0.000007469 -0.000006180 0.000009934 0.000005397 -0.000023330 0.000001270 0.000033163 0.000007098 0.000000359 0.000006616 0.000015503 0.000018654 -0.000005729 -0.000004310 -0.000000426 -0.000001919 0.000003246 0.000005572 -0.000021199 -0.000003118 0.000003039 0.000001876 -0.000017612 0.000000827 0.000001442 0.000022118 0.000008948 -0.000007810 -0.000001541 -0.000005268 -0.000002086 -0.000016545 -0.000024788 0.000015942 -0.000005590 -0.000012646 0.000012644 0.000008098 -0.000012986 -0.000025496 0.000001290 0.000005278 -0.000010754 0.000003405 0.000000493 0.000001074 0.000002200 -0.000001265 -0.000005960 0.000002524 0.000008500 0.000000327 0.000007608 0.000005319 0.000005424 -0.000002358 0.000000139 0.000004167 0.000003676 -0.000000930 -0.000001536 0.000001943 -0.000002182 -0.000005047 0.000003098 0.000004216 -0.000009538 0.000004581 -0.000000296 0.000004275 0.000001248 0.000001727 -0.000001514 0.000000658 -0.000000428 0.000004296 -0.000003125 -0.000000412 0.000002460 -0.000019509 0.000006955 -0.000013224 0.000001786 -0.000001148 0.000001121 0.000008028 0.000003794 0.000000573 -0.000002016 -0.000003696 -0.000002343 0.000001916 -0.000003950 0.000002336 232.15399999999988 AuxInfo=1/0/N:12,10,15,16,7,8,17,18,9,14,11,13,6,3,4,5,1,2/E:(3,4)(7,8)/CRV:3.3,4.3,7.3,8.3,10.3,11.3,12.3,13.2,17.1,18.1/rA:36O1O1NNNN2CCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s3;s4s7;s8;s1s3s7;s10;s2s5;s13;s14;s14;s6s15;s6s16;s7;s7;s8;s8;s9;s9;s10;s10;s3;s4;s12;s12;s12;s5;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000027388 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C12H18N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 232.15399999999988 0 1 AuxInfo=1/0/N:12,10,15,16,7,8,17,18,9,14,11,13,6,3,4,5,1,2/E:(3,4)(7,8)/CRV:3.3,4.3,7.3,8.3,10.3,11.3,12.3,13.2,17.1,18.1/rA:36O1O1NNNN2CCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s3;s4s7;s8;s1s3s7;s10;s2s5;s13;s14;s14;s6s15;s6s16;s7;s7;s8;s8;s9;s9;s10;s10;s3;s4;s12;s12;s12;s5;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4512.inp" -scrdir="/scratch/" chk=000027388-Freq.chk nprocshared=8 mem=31GB #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 000027388 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 16 16 14 14 14 14 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 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 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 2 2 2 2 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 (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| 0.000073 0.000019 0.099966 0.028785 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.731862e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1195.1387415799 216 504 216 67 67 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 36 36 36 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 0 232.15399999999988 AuxInfo=1/0/N:12,10,15,16,7,8,17,18,9,14,11,13,6,3,4,5,1,2/E:(3,4)(7,8)/CRV:3.3,4.3,7.3,8.3,10.3,11.3,12.3,13.2,17.1,18.1/rA:36O1O1NNNN2CCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s3;s4s7;s8;s1s3s7;s10;s2s5;s13;s14;s14;s6s15;s6s16;s7;s7;s8;s8;s9;s9;s10;s10;s3;s4;s12;s12;s12;s5;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.870263 0.000000 2.330602 6.908434 0.000000 4.316505 2.850669 4.852169 0.000000 5.271748 2.351681 6.034657 1.407770 0.000000 9.866028 5.110553 10.777642 6.541740 5.148705 0.000000 2.456190 4.856431 2.467506 2.459408 3.752747 8.772976 0.000000 2.868010 8.293079 1.474569 6.226748 7.341734 11.929033 3.865827 0.000000 2.943208 3.959346 3.662580 1.480783 2.433741 7.317746 1.542467 4.931664 0.000000 3.766314 8.626453 2.527650 6.889234 7.837955 12.012046 4.760430 1.547460 5.544822 0.000000 1.270768 6.203327 1.384590 3.822095 4.963688 9.772740 1.534061 2.506969 2.535737 3.488063 0.000000 4.894949 8.540059 3.118359 7.228074 8.174651 12.219946 5.224823 2.589295 6.048303 1.544004 4.280295 0.000000 6.439740 1.261378 6.896656 2.447693 1.397289 4.373560 4.728205 8.231016 3.524596 8.582963 5.990892 8.706174 0.000000 7.480637 2.427428 8.164473 3.774824 2.446233 2.858931 6.056393 9.423477 4.697788 9.663509 7.198785 9.833077 1.516450 0.000000 8.823799 2.887352 9.352219 4.920243 3.688231 2.449366 7.236948 10.648953 5.973935 10.863777 8.457991 10.908081 2.511810 1.416565 0.000000 7.417836 3.689647 8.421304 4.329755 2.953183 2.450639 6.435042 9.554195 4.936830 9.717602 7.364684 10.046209 2.595182 1.418608 2.428885 0.000000 9.886138 4.281457 10.558816 6.170990 4.850804 1.368797 8.481767 11.802474 7.134687 11.942896 9.626279 12.023919 3.811217 2.438183 1.411115 2.767676 0.000000 8.710121 4.837228 9.779495 5.733704 4.344297 1.365754 7.839532 10.867319 6.330534 10.954210 8.723619 11.279451 3.865894 2.439901 2.765454 1.414242 2.329571 0.000000 2.843002 5.228098 3.065591 2.657208 4.016405 9.155211 1.109826 4.388768 2.175222 5.513339 2.142866 6.045711 5.081675 6.425927 7.567032 6.851316 8.827762 8.251313 0.000000 3.357774 4.549184 2.572232 2.721762 4.014674 8.926450 1.104909 4.044164 2.177566 4.815855 2.207071 4.945646 4.709026 6.133975 7.184272 6.704097 8.493932 8.110259 1.783858 0.000000 2.409594 8.664744 2.074961 6.361360 7.429632 11.998950 4.060692 1.103722 5.003255 2.185334 2.553652 3.533215 8.451846 9.574199 10.866501 9.578329 11.970784 10.865670 4.456858 4.508261 0.000000 3.749284 8.966130 2.109548 6.931720 8.135553 12.851201 4.496837 1.107884 5.742975 2.188019 3.286748 2.833069 9.002019 10.267485 11.451399 10.486964 12.654072 11.825938 4.857106 4.542110 1.793652 0.000000 2.564752 4.760506 3.990861 2.182698 2.808492 7.419056 2.170015 5.063705 1.113552 5.712563 2.673088 6.465393 4.082933 5.023462 6.384284 4.979390 7.419667 6.306388 2.557091 3.085002 4.892321 5.941244 0.000000 3.298936 3.811300 3.757142 2.099340 2.647226 7.025056 2.183913 4.934894 1.104414 5.237811 2.861245 5.610979 3.432418 4.498662 5.764873 4.680603 6.877285 6.036571 3.091236 2.488441 5.120207 5.827249 1.792607 0.000000 4.429425 9.708856 3.449301 7.900088 8.835000 12.945173 5.737430 2.159456 6.518041 1.108129 4.363482 2.180635 9.622731 10.664449 11.889467 10.643004 12.935929 11.848452 6.416292 5.863782 2.464690 2.512599 6.574325 6.239173 0.000000 3.438048 8.161872 2.774486 6.466433 7.266360 11.190822 4.579307 2.171825 5.067840 1.106345 3.345021 2.187694 8.007993 8.973553 10.203896 8.913280 11.209499 10.098002 5.440507 4.751254 2.500061 3.091865 5.148162 4.635614 1.777232 0.000000 3.227930 6.601649 1.020960 4.843084 6.068508 10.811932 2.579494 2.160076 3.864040 2.971200 2.077867 3.044833 6.774668 8.120540 9.210041 8.535965 10.471945 9.909810 3.181468 2.238156 2.987493 2.454700 4.436981 3.904126 3.953257 3.333689 0.000000 4.547773 3.410345 5.143415 1.029459 2.031672 7.054475 2.677605 6.527815 2.123270 7.380093 4.084524 7.777173 3.065482 4.343990 5.390302 4.938238 6.639944 6.297702 2.429299 3.012468 6.599682 7.133852 2.593231 2.994568 8.360765 7.054759 5.137951 0.000000 5.483394 9.178811 3.477640 7.843291 8.892214 13.111748 5.714127 2.844531 6.730451 2.201315 4.795384 1.107036 9.428472 10.634934 11.678865 10.931696 12.847380 12.199633 6.405392 5.357008 3.841909 2.638849 7.185216 6.407770 2.556991 3.113994 3.259937 8.295943 0.000000 5.694587 9.064152 4.130624 7.953167 8.780709 12.492706 6.112107 3.543942 6.767045 2.197130 5.183629 1.104759 9.225650 10.252942 11.298323 10.402627 12.344783 11.563107 7.002138 5.831056 4.365025 3.831305 7.162264 6.192489 2.511537 2.544734 4.085180 8.586940 1.784886 0.000000 4.752810 7.540685 2.864463 6.428540 7.357070 11.379875 4.595854 2.896332 5.367482 2.205982 3.935766 1.106484 7.788699 8.945708 9.963844 9.257730 11.108146 10.504614 5.480490 4.158246 3.900099 3.246701 5.935000 4.876499 3.111794 2.545267 2.537985 7.017374 1.791753 1.779176 0.000000 5.334204 3.248482 6.463694 2.114730 1.029134 4.883004 4.235173 7.677717 2.806781 8.176296 5.269963 8.669204 2.097704 2.561476 3.888900 2.591002 4.834815 3.916362 4.436040 4.705706 7.625854 8.528703 2.770001 3.070575 9.111189 7.527211 6.642229 2.543518 9.433562 9.253285 7.933306 0.000000 9.122519 2.585116 9.421259 5.023995 3.990530 3.435603 7.300797 10.774511 6.198456 11.031946 8.618320 10.960154 2.687285 2.172767 1.093953 3.422727 2.191550 3.859036 7.587193 7.106048 11.076129 11.500950 6.756725 6.030376 12.092515 10.459311 9.167134 5.420354 11.658020 11.384084 9.963486 4.411639 0.000000 6.549153 4.053652 7.731271 3.988576 2.740766 3.419691 5.852330 8.783215 4.313511 8.945035 6.624991 9.398491 2.871106 2.204418 3.440807 1.095855 3.861275 2.169495 6.304713 6.256629 8.728219 9.754105 4.183207 4.055922 9.823791 8.103772 7.954629 4.641970 10.310185 9.760216 8.688346 2.166700 4.355480 0.000000 10.916311 4.971191 11.498488 7.089440 5.816181 2.091077 9.414846 12.765911 8.118647 12.896719 10.605309 12.904590 4.695091 3.439459 2.184972 3.862646 1.095493 3.304166 9.738946 9.358602 12.973956 13.591264 8.454425 7.862579 13.904903 12.184951 11.355653 7.513530 13.705704 13.210615 11.957714 5.860032 2.544239 4.955420 0.000000 8.941331 5.810728 10.185446 6.397234 5.047961 2.089670 8.356127 11.175680 6.818121 11.209170 9.096599 11.631854 4.773153 3.440939 3.860786 2.186134 3.305660 1.095894 8.786069 8.724655 11.092090 12.178082 6.639825 6.505516 12.038592 10.292049 10.408663 6.966370 12.594709 11.868880 10.930614 4.466742 4.954034 2.504760 4.173277 0.000000 C12H18N4O2 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 0 232.15399999999988 AuxInfo=1/0/N:12,10,15,16,7,8,17,18,9,14,11,13,6,3,4,5,1,2/E:(3,4)(7,8)/CRV:3.3,4.3,7.3,8.3,10.3,11.3,12.3,13.2,17.1,18.1/rA:36O1O1NNNN2CCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s3;s4s7;s8;s1s3s7;s10;s2s5;s13;s14;s14;s6s15;s6s16;s7;s7;s8;s8;s9;s9;s10;s10;s3;s4;s12;s12;s12;s5;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9333035 0.1096574 0.1089217 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= 10440 NPrTT= 53082 LenC2= 8293 LenP2D= 26102. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.62D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 203 203 203 203 203 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -836.050717425502 -835.767551973945 0.283165451557 -836.294583048019 -0.527031074074 -836.373858714133 -0.079275666114 -836.425593611971 -0.051734897838 -836.434959898030 -0.009366286060 -836.436363157883 -0.001403259852 -836.436542834153 -0.000179676270 -836.436562659662 -0.000019825509 -836.436565230748 -0.000002571086 -836.436786957097 -0.000221726349 -836.436786831012 0.000000126085 -836.436787206096 -0.000000375084 -836.436787281359 -0.000000075263 -836.436787321678 -0.000000040319 -836.436787323956 -0.000000002278 -836.436787324208 -0.000000000252 -836.436787324268 -0.000000000060 -836.436787324245 0.000000000023 -836.436787324 19 8.324170591914e+02 -4.340613663751e+03 1.476621075656e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905788. IVT= 161974 IEndB= 161974 NGot= 4160749568 MDV= 3885952829 LenX= 3885952829 LenY= 3885905732 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= 23436 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 4160748988 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279754521. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 9.98D-15 1.00D-09 XBig12= 2.98D+02 7.98D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 9.98D-15 1.00D-09 XBig12= 1.32D+02 2.27D+00. 108 vectors produced by pass 2 Test12= 9.98D-15 1.00D-09 XBig12= 5.45D-01 7.98D-02. 108 vectors produced by pass 3 Test12= 9.98D-15 1.00D-09 XBig12= 6.09D-04 2.86D-03. 67 vectors produced by pass 4 Test12= 9.98D-15 1.00D-09 XBig12= 1.08D-07 4.53D-05. 5 vectors produced by pass 5 Test12= 9.98D-15 1.00D-09 XBig12= 4.51D-12 2.82D-07. 2 vectors produced by pass 6 Test12= 9.98D-15 1.00D-09 XBig12= 8.30D-16 2.35D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 506 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 222.002 -12.348 117.127 1.073 -8.475 157.043 324.447 -31.339 183.836 4.452 -22.730 345.148 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1407.600S 2017-04-30T04:24:54.000+02:00 -18.74130 -18.73454 -14.06181 -14.03377 -14.03312 -14.00981 -10.01266 -10.00597 -9.94858 -9.94638 -9.94576 -9.93899 -9.93640 -9.93463 -9.92566 -9.92100 -9.90315 -9.89399 -0.96203 -0.94763 -0.90988 -0.87438 -0.84778 -0.78211 -0.74729 -0.71782 -0.70437 -0.69215 -0.63493 -0.60441 -0.58661 -0.57937 -0.54978 -0.54353 -0.52914 -0.52061 -0.48516 -0.46205 -0.45176 -0.44409 -0.43438 -0.42735 -0.41220 -0.39943 -0.39556 -0.39462 -0.39019 -0.37749 -0.36934 -0.35777 -0.35314 -0.35075 -0.34590 -0.33612 -0.32983 -0.32238 -0.30941 -0.30277 -0.30168 -0.26758 -0.25271 -0.23605 -0.22175 -0.21478 -0.21193 -0.20710 -0.19693 -0.09273 -0.06203 -0.02739 -0.00750 0.03756 0.04681 0.04994 0.07952 0.09094 0.09554 0.09866 0.10475 0.10945 0.11332 0.11612 0.12638 0.13668 0.14226 0.14488 0.14947 0.15076 0.15370 0.15615 0.16661 0.17350 0.17725 0.18470 0.18815 0.19292 0.19382 0.19707 0.20980 0.21273 0.22653 0.23983 0.25165 0.25429 0.26167 0.26891 0.27124 0.27246 0.27976 0.28618 0.28963 0.29243 0.30655 0.31544 0.31584 0.32294 0.32638 0.33907 0.34498 0.35176 0.35374 0.36858 0.37343 0.38404 0.39014 0.39770 0.40441 0.40591 0.41576 0.42212 0.42674 0.43268 0.44384 0.45123 0.45966 0.46541 0.48361 0.49984 0.51813 0.52126 0.54075 0.55163 0.57836 0.58226 0.60521 0.61459 0.62252 0.62531 0.63766 0.65398 0.66220 0.67969 0.69613 0.72867 0.74326 0.77671 0.79825 0.81178 0.81454 0.81724 0.84111 0.84720 0.86785 0.87212 0.87782 0.90473 0.91889 0.93061 0.93601 0.94335 0.96072 0.96985 0.98823 1.00190 1.00526 1.01758 1.03887 1.04636 1.07086 1.08388 1.09614 1.11143 1.13020 1.14332 1.15163 1.16207 1.17130 1.23222 1.28253 1.29388 1.31507 1.33220 1.33971 1.42699 1.47536 1.49491 1.68273 1.68943 22.27806 22.41749 22.49180 22.49871 22.50220 22.55130 22.58367 22.59660 22.63113 22.64197 22.65353 22.70474 31.42431 31.47098 31.49261 31.49797 41.55116 41.55638 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 O O N N N N 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 -0.277685 -0.230830 -0.373428 -0.237734 -0.404258 -0.003096 -0.535971 -0.361762 -0.358970 -0.341675 0.248761 -0.686673 0.189603 0.290895 -0.291552 -0.313166 -0.322646 -0.328059 0.222965 0.238093 0.257962 0.207945 0.235501 0.235281 0.203868 0.224042 0.302835 0.275883 0.207820 0.229269 0.208763 0.298423 0.271438 0.228725 0.245988 0.243442 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 O N N N N C C C C C C C C C C C C -0.277685 -0.230830 -0.070593 0.038150 -0.105835 -0.003096 -0.074913 0.104145 0.111813 0.086234 0.248761 -0.040821 0.189603 0.290895 -0.020113 -0.084442 -0.076658 -0.084617 0.00000 1.53993410e+00 -4.52991433e-01 3.61388968e-03 2.22001956e+02 -1.23477167e+01 1.17127465e+02 1.07260570e+00 -8.47493205e+00 1.57042705e+02 -6.6889 -2.7940 -0.0003 0.0004 0.0007 3.2518 9.6224 20.3273 31.6045 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.1273 18.0379 30.7084 37.5205 40.5743 55.0290 82.2412 100.4909 104.6292 129.5102 143.7018 205.6364 215.5661 232.6015 254.4632 278.7464 311.1831 363.5548 365.3297 374.3591 406.9529 449.9043 467.6896 509.6110 566.0493 583.3372 598.2137 624.0656 660.0846 670.3785 693.9030 705.3629 754.6970 756.8246 807.3520 837.3156 851.3353 864.5416 867.1787 891.1898 936.5128 957.9480 966.6301 985.8236 986.5228 1005.3730 1049.5136 1061.7879 1069.2883 1084.4994 1092.7113 1095.3947 1114.6697 1135.6615 1169.8759 1205.6850 1221.3080 1228.8856 1249.1113 1261.9013 1277.5921 1280.0771 1300.1265 1308.0992 1324.4084 1342.7706 1358.7776 1365.9112 1390.8679 1398.7986 1431.4250 1447.1711 1452.2590 1461.0065 1462.9924 1479.2214 1483.8971 1493.1120 1494.4065 1519.3500 1547.5798 1580.4203 1616.3010 1627.4597 2931.3077 2972.0866 2978.0751 2987.8167 2990.0781 3040.6950 3042.0630 3063.6595 3069.1191 3074.6800 3078.2657 3125.6225 3140.3600 3149.1320 3173.2782 3404.7844 3426.8715 3559.1928 4.5664 4.3915 4.7177 4.5354 5.2431 5.1580 2.2985 2.2835 2.7093 5.6163 3.0857 2.9968 3.6705 1.7525 3.8877 3.4035 2.9829 3.6351 2.5215 5.0604 3.6322 2.7915 2.1004 4.2178 1.7377 1.2789 1.4406 3.0778 6.6977 4.9999 3.7522 3.1775 2.4410 1.5629 1.3013 1.7343 2.1620 4.1576 2.4857 1.2590 2.0600 3.8987 1.6897 1.5629 2.0249 2.8667 2.2736 2.2484 2.5776 1.7623 2.5944 2.4504 2.2765 2.0020 1.7280 2.3482 1.4493 1.5772 1.2153 2.5601 1.1616 1.2270 6.5890 1.4556 1.5085 1.4121 1.2725 1.4750 1.2302 1.8482 1.2404 1.0976 1.1230 1.8799 1.0758 1.0529 1.2250 1.1223 1.4822 1.4455 7.4250 5.5863 6.3103 8.5703 1.0685 1.0363 1.0629 1.0618 1.0650 1.0986 1.0917 1.0997 1.0999 1.0988 1.0999 1.0876 1.0896 1.0974 1.0966 1.0764 1.0756 1.0775 0.0002 0.0008 0.0026 0.0038 0.0051 0.0092 0.0092 0.0136 0.0175 0.0555 0.0375 0.0747 0.1005 0.0559 0.1483 0.1558 0.1702 0.2831 0.1983 0.4178 0.3544 0.3329 0.2707 0.6454 0.3281 0.2564 0.3037 0.7062 1.7194 1.3239 1.0645 0.9314 0.8191 0.5274 0.4997 0.7164 0.9232 1.8309 1.1013 0.5892 1.0645 2.1079 0.9302 0.8949 1.1611 1.7072 1.4755 1.4935 1.7364 1.2212 1.8251 1.7323 1.6666 1.5213 1.3934 2.0112 1.2737 1.4033 1.1172 2.4019 1.1171 1.1846 6.5621 1.4674 1.5590 1.5001 1.3843 1.6213 1.4022 2.1306 1.4975 1.3544 1.3955 2.3643 1.3567 1.3573 1.5892 1.4741 1.9503 1.9661 10.4773 8.2210 9.7128 13.3741 5.4095 5.3932 5.5539 5.5845 5.6102 5.9848 5.9524 6.0813 6.1043 6.1202 6.1404 6.2604 6.3308 6.4123 6.5058 7.3522 7.4419 8.0420 1.6577 1.8627 1.6007 6.3607 0.6282 5.7685 1.9273 4.4194 1.9297 10.1681 6.6580 5.1859 4.2804 1.7120 4.7036 7.6096 1.0604 21.5146 0.6577 2.8409 0.8229 30.1602 5.7123 6.8483 23.8863 186.6524 56.3556 10.9411 0.8813 29.2553 1.3872 21.3903 15.7771 15.5522 4.3221 34.3712 6.1787 20.1062 3.1979 3.4715 7.6976 1.7364 1.8994 2.3659 5.2007 1.1238 28.9872 7.2000 12.0869 4.7679 9.0649 10.0905 3.8382 3.3091 46.6421 18.7276 2.6748 37.1922 17.2888 119.3606 19.5874 12.0762 0.9265 68.9012 2.8160 1.5377 0.0598 18.1748 24.5031 13.4524 46.4164 17.6902 34.5076 2.7184 7.0561 13.5767 67.1525 3.9086 186.5491 79.3308 30.9874 6.8738 197.0007 121.4716 33.1970 30.4575 17.8019 29.8325 43.6865 4.5112 5.9135 38.2053 77.7628 31.5068 30.3671 8.3924 26.5010 17.5513 5.9421 43.5432 1.8608 15.9881 8 8 7 7 7 7 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 -0.06 0.10 0.00 -0.10 -0.01 0.03 0.05 0.00 -0.03 0.00 0.11 0.07 0.00 0.08 0.04 -0.07 -0.09 -0.05 0.00 0.12 0.04 0.06 -0.07 -0.06 -0.01 0.11 0.05 0.17 -0.08 -0.02 -0.01 0.08 0.01 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