Gaussian 09 GINC-KIMIK2065 CBGUSER 000047917 EM64L-G09RevD.01 13-May-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 180.11919999999992 0 1 AuxInfo=1/0/N:9,10,11,12,5,7,8,6,13,14,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)/CRV:9.3,10.3,11.2,12.2/rA:28OON2N2CCCCCCCCC3C3HHHHHHHHHHHHHH/rB:;s1;s2;;;;;s5s7;s5s8;s6s7;s6s8;s3s5s6;s4s7s8;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26314.inp" -scrdir="/scratch/" chk=000047917.chk nprocshared=4 mem=3GB #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 000047917 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 10 10 11 11 12 12 3 27 4 28 13 14 9 10 13 15 11 12 13 16 9 11 14 17 10 12 14 18 19 20 21 22 23 24 25 26 1.3959 0.972 1.3959 0.9721 1.2912 1.2911 1.5394 1.5396 1.5168 1.0945 1.5391 1.5393 1.5153 1.0911 1.5391 1.5393 1.5153 1.0945 1.5395 1.5394 1.5168 1.0909 1.0971 1.097 1.097 1.0972 1.097 1.0972 1.0972 1.0972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 1 2 9 9 9 10 10 13 11 11 11 12 12 13 9 9 9 11 11 14 10 10 10 12 12 14 5 5 5 7 7 19 5 5 5 8 8 21 6 6 6 7 7 23 6 6 6 8 8 25 3 3 5 4 4 7 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 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 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 27 28 13 14 10 13 15 13 15 15 12 13 16 13 16 16 11 14 17 14 17 17 12 14 18 14 18 18 7 19 20 19 20 20 8 21 22 21 22 22 7 23 24 23 24 24 8 25 26 25 26 26 5 6 6 7 8 8 101.6142 101.6125 108.3267 108.3246 110.1609 107.1022 110.9327 107.1088 110.9178 110.4773 110.1982 107.1528 108.2374 107.1552 108.2284 115.8194 110.1937 107.1618 110.885 107.1522 110.8711 110.4426 110.1564 107.1095 108.2822 107.1102 108.2854 115.8419 110.3922 109.979 109.5193 109.5167 109.9916 107.3904 110.4227 109.6333 109.7983 110.0188 109.5383 107.3761 110.3508 110.0394 109.5461 109.6561 109.8148 107.3826 110.3887 109.6645 109.8459 109.8474 109.6683 107.3737 123.1305 121.3877 115.4818 123.1606 121.362 115.4774 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 28 1 1 2 2 10 10 10 13 13 13 15 15 15 9 9 9 13 13 13 15 15 15 9 9 10 10 15 15 12 12 12 13 13 13 16 16 16 11 11 11 13 13 13 16 16 16 11 11 12 12 16 16 11 11 11 14 14 14 17 17 17 9 9 9 14 14 14 17 17 17 9 9 11 11 17 17 12 12 12 14 14 14 18 18 18 10 10 10 14 14 14 18 18 18 10 10 12 12 18 18 1 2 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 3 4 13 13 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 13 14 5 6 7 8 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 3 6 3 6 3 6 7 23 24 7 23 24 7 23 24 8 25 26 8 25 26 8 25 26 3 5 3 5 3 5 5 19 20 5 19 20 5 19 20 6 23 24 6 23 24 6 23 24 4 8 4 8 4 8 5 21 22 5 21 22 5 21 22 6 25 26 6 25 26 6 25 26 4 7 4 7 4 7 179.9978 179.9973 -179.9977 0.0765 179.9949 -0.0328 59.4016 -179.6416 -61.8478 -56.7568 64.2 -178.0062 -177.3926 -56.4358 61.358 -59.4027 61.9743 179.7115 56.7515 178.1286 -64.1342 177.3827 -61.2402 56.497 -120.8389 59.0909 120.9965 -59.0736 0.0858 -179.9843 -59.4431 179.4135 61.5773 56.8183 -64.3251 177.8387 -177.6173 61.2394 -56.5968 59.4386 -61.7234 -179.5046 -56.8214 -177.9833 64.2354 177.6183 56.4563 -61.3249 120.7931 -59.138 -120.9489 59.12 -0.0828 179.986 59.4461 -61.7859 -179.5857 -56.8145 -178.0465 64.1537 -177.4174 61.3506 -56.4492 -59.4425 61.9289 179.6975 56.8241 178.1955 -64.0359 177.413 -61.2156 56.5529 -120.9083 59.1179 120.8358 -59.138 -0.0249 -179.9987 -59.4107 179.4413 61.63 56.7511 -64.397 177.7917 -177.6565 61.1954 -56.6159 59.4132 -179.5336 -61.7494 -56.7482 64.305 -177.9107 177.6571 -61.2898 56.4945 120.9517 -59.074 -120.8845 59.0899 0.0359 -179.9897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 168 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 28 28 28 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= 6328 NPrTT= 32214 LenC2= 6067 LenP2D= 21577. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.31D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00758 0.00772 0.00936 0.01009 0.01010 0.01094 0.01349 0.01353 0.02708 0.03121 0.03133 0.03148 0.03164 0.03503 0.03949 0.03981 0.04461 0.04734 0.04758 0.04832 0.04937 0.05203 0.05256 0.05366 0.05376 0.05654 0.05687 0.06063 0.07732 0.07768 0.07779 0.07812 0.08033 0.08067 0.08152 0.08351 0.08545 0.09029 0.09047 0.09378 0.13796 0.14096 0.15617 0.16000 0.20564 0.24193 0.24991 0.25002 0.25396 0.25509 0.25631 0.26008 0.26633 0.27041 0.27106 0.27455 0.29531 0.29749 0.30074 0.31910 0.33993 0.33994 0.33996 0.34006 0.34012 0.34020 0.34049 0.34260 0.34301 0.34588 0.34699 0.35340 0.46309 0.48302 0.52958 0.53472 0.69721 0.79172 RFO step: Lambda=-2.67819460D-07. 1 2 0.00027440 0.00000013 0.00000011 0.00000005 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 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 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 2.80823 1.87301 2.80820 1.87301 2.47919 2.47920 2.94608 2.94781 2.87556 2.08706 2.94795 2.94969 2.87208 2.08312 2.94617 2.94795 2.87555 2.08705 2.94797 2.94977 2.87204 2.08313 2.09168 2.09169 2.09129 2.09170 2.09130 2.09171 2.09128 2.09128 1.76850 1.76849 1.93662 1.93664 1.90656 1.89543 1.93098 1.88727 1.92777 1.91499 1.91045 1.88769 1.93160 1.88159 1.92897 1.92239 1.90656 1.89528 1.93100 1.88729 1.92786 1.91500 1.91030 1.88802 1.93174 1.88125 1.92893 1.92244 1.91159 1.92281 1.91270 1.91289 1.92282 1.88087 1.91666 1.91383 1.92175 1.92265 1.90881 1.87984 1.91660 1.92267 1.90894 1.91380 1.92171 1.87982 1.92005 1.91055 1.92167 1.92164 1.91069 1.87884 2.04759 2.24248 1.99302 2.04745 2.24251 1.99313 3.13657 3.13698 -3.12974 -0.00382 -3.13011 -0.00420 1.04800 -3.12986 -1.06325 -1.00670 1.09863 -3.11794 -3.10942 -1.00409 1.06252 -1.05319 1.06176 3.12717 1.00663 3.12158 -1.09620 3.10229 -1.06594 0.99946 -2.13033 1.02471 2.08593 -1.04222 -0.01773 3.13731 -1.03460 3.13901 1.07605 1.01106 -1.09852 3.12171 3.11835 1.00877 -1.05419 1.03930 -1.07446 -3.13660 -1.01020 -3.12395 1.09709 -3.11207 1.05736 -1.00479 2.13383 -1.02302 -2.08519 1.04114 0.02082 -3.13603 1.04764 -1.06372 -3.13045 -1.00701 -3.11836 1.09810 -3.10965 1.06218 -1.00455 -1.05341 1.06151 3.12684 1.00625 3.12117 -1.09669 3.10199 -1.06627 0.99906 -2.13055 1.02450 2.08578 -1.04235 -0.01801 3.13704 -1.03489 3.13866 1.07576 1.01047 -1.09917 3.12112 3.11812 1.00848 -1.05442 1.03912 -3.13697 -1.07476 -1.01049 1.09661 -3.12437 -3.11220 -1.00510 1.05711 2.13438 -1.02248 -2.08482 1.04150 0.02096 -3.13591 0.00001 0.00002 0.00001 0.00002 -0.00003 -0.00003 -0.00005 -0.00001 0.00000 0.00001 -0.00003 0.00001 0.00013 -0.00005 -0.00005 0.00000 0.00000 0.00002 -0.00003 0.00001 0.00013 -0.00005 0.00002 0.00003 0.00003 0.00003 0.00003 0.00002 0.00003 0.00003 -0.00005 -0.00005 0.00010 0.00011 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00003 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00003 0.00004 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00005 -0.00002 -0.00003 0.00005 -0.00002 -0.00003 0.00002 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00002 0.00002 -0.00001 0.00003 0.00002 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 -0.00002 -0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00028 -0.00003 0.00028 -0.00003 -0.00007 -0.00007 -0.00014 -0.00001 0.00010 -0.00004 -0.00012 0.00001 0.00010 -0.00007 -0.00014 -0.00002 0.00009 -0.00004 -0.00011 0.00001 0.00011 -0.00007 -0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00016 0.00015 0.00002 0.00002 0.00000 -0.00006 0.00007 -0.00005 0.00005 -0.00001 -0.00015 -0.00009 -0.00009 0.00030 0.00002 0.00003 0.00000 -0.00007 0.00007 -0.00005 0.00004 -0.00002 -0.00015 -0.00009 -0.00008 0.00030 0.00005 -0.00004 0.00005 0.00006 -0.00004 -0.00008 0.00005 0.00003 -0.00007 0.00000 0.00007 -0.00009 0.00005 0.00001 0.00007 0.00003 -0.00006 -0.00009 0.00004 0.00003 -0.00001 -0.00001 0.00003 -0.00009 0.00026 -0.00026 -0.00001 0.00027 -0.00026 -0.00001 -0.00020 -0.00011 0.00010 0.00004 0.00000 -0.00003 -0.00002 0.00006 -0.00004 0.00003 0.00011 0.00002 0.00008 0.00016 0.00006 -0.00001 0.00005 -0.00008 -0.00001 0.00005 -0.00008 -0.00007 -0.00001 -0.00014 -0.00015 -0.00009 -0.00015 -0.00009 -0.00017 -0.00011 0.00005 -0.00002 0.00004 -0.00005 -0.00011 -0.00005 0.00023 0.00016 0.00022 -0.00005 -0.00008 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-0.00006 0.00038 0.00031 -0.00011 0.00040 0.00033 -0.00009 0.00002 -0.00005 -0.00047 -0.00028 -0.00029 -0.00029 -0.00030 -0.00017 -0.00018 -0.00020 -0.00008 0.00010 -0.00027 -0.00016 0.00002 0.00033 0.00044 0.00062 0.00006 0.00003 0.00016 -0.00002 -0.00004 0.00008 -0.00044 -0.00047 -0.00034 0.00030 0.00032 0.00023 0.00025 0.00016 0.00018 -0.00018 -0.00040 0.00003 -0.00006 -0.00027 0.00016 0.00015 -0.00007 0.00036 0.00031 0.00027 -0.00014 0.00029 0.00025 -0.00016 0.00000 -0.00005 -0.00046 -0.00037 -0.00013 -0.00038 -0.00014 -0.00034 -0.00010 -0.00023 -0.00007 0.00009 -0.00030 -0.00014 0.00002 0.00026 0.00041 0.00057 -0.00002 0.00011 -0.00002 -0.00007 0.00006 -0.00007 -0.00050 -0.00036 -0.00050 0.00047 0.00021 0.00041 0.00014 0.00037 0.00010 2.80829 1.87303 2.80827 1.87304 2.47908 2.47909 2.94579 2.94772 2.87557 2.08709 2.94775 2.94972 2.87255 2.08296 2.94585 2.94787 2.87555 2.08708 2.94778 2.94980 2.87254 2.08295 2.09174 2.09175 2.09139 2.09176 2.09139 2.09176 2.09137 2.09136 1.76809 1.76808 1.93691 1.93697 1.90665 1.89553 1.93115 1.88701 1.92792 1.91474 1.91036 1.88784 1.93138 1.88149 1.92871 1.92291 1.90663 1.89530 1.93114 1.88715 1.92802 1.91476 1.91023 1.88812 1.93152 1.88117 1.92869 1.92295 1.91184 1.92288 1.91271 1.91285 1.92288 1.88051 1.91679 1.91365 1.92177 1.92262 1.90912 1.87958 1.91674 1.92264 1.90922 1.91366 1.92173 1.87954 1.92002 1.91069 1.92162 1.92161 1.91080 1.87869 2.04792 2.24229 1.99288 2.04780 2.24231 1.99298 3.13793 3.13757 -3.13025 -0.00431 -3.12982 -0.00419 1.04782 -3.12988 -1.06366 -1.00667 1.09882 -3.11815 -3.10925 -1.00376 1.06246 -1.05281 1.06207 3.12706 1.00702 3.12191 -1.09629 3.10231 -1.06599 0.99899 -2.13061 1.02442 2.08564 -1.04252 -0.01790 3.13713 -1.03480 3.13892 1.07615 1.01078 -1.09868 3.12173 3.11867 1.00920 -1.05357 1.03936 -1.07443 -3.13645 -1.01021 -3.12400 1.09717 -3.11251 1.05689 -1.00513 2.13413 -1.02270 -2.08496 1.04139 0.02098 -3.13585 1.04745 -1.06412 -3.13042 -1.00706 -3.11863 1.09825 -3.10951 1.06211 -1.00419 -1.05309 1.06178 3.12670 1.00654 3.12141 -1.09685 3.10199 -1.06632 0.99860 -2.13092 1.02438 2.08540 -1.04249 -0.01835 3.13694 -1.03511 3.13859 1.07585 1.01017 -1.09931 3.12113 3.11837 1.00889 -1.05385 1.03910 -3.13686 -1.07478 -1.01056 1.09667 -3.12444 -3.11269 -1.00546 1.05661 2.13486 -1.02228 -2.08441 1.04164 0.02134 -3.13580 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000134 0.000025 0.001649 0.000274 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.738041e-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 1 1 2 2 3 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 10 10 11 11 12 12 3 27 4 28 13 14 9 10 13 15 11 12 13 16 9 11 14 17 10 12 14 18 19 20 21 22 23 24 25 26 1.4861 0.9912 1.486 0.9912 1.3119 1.3119 1.559 1.5599 1.5217 1.1044 1.56 1.5609 1.5198 1.1023 1.559 1.56 1.5217 1.1044 1.56 1.561 1.5198 1.1023 1.1069 1.1069 1.1067 1.1069 1.1067 1.1069 1.1067 1.1067 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 4 1 2 9 9 9 10 10 13 11 11 11 12 12 13 9 9 9 11 11 14 10 10 10 12 12 14 5 5 5 7 7 19 5 5 5 8 8 21 6 6 6 7 7 23 6 6 6 8 8 25 3 3 5 4 4 7 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 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 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 27 28 13 14 10 13 15 13 15 15 12 13 16 13 16 16 11 14 17 14 17 17 12 14 18 14 18 18 7 19 20 19 20 20 8 21 22 21 22 22 7 23 24 23 24 24 8 25 26 25 26 26 5 6 6 7 8 8 101.3278 101.3268 110.9604 110.9615 109.2379 108.6002 110.6372 108.1325 110.4532 109.721 109.4606 108.1569 110.6723 107.8069 110.5218 110.1448 109.2379 108.5916 110.6383 108.134 110.4585 109.7213 109.4523 108.1753 110.6806 107.7876 110.5195 110.1478 109.5261 110.1691 109.5895 109.6003 110.1695 107.7658 109.8164 109.6543 110.1079 110.1599 109.3665 107.7071 109.8133 110.161 109.374 109.6525 110.1057 107.7056 110.0107 109.4665 110.1035 110.1019 109.4742 107.6497 117.3184 128.4845 114.1917 117.3102 128.4864 114.198 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 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 27 28 1 1 2 2 10 10 10 13 13 13 15 15 15 9 9 9 13 13 13 15 15 15 9 9 10 10 15 15 12 12 12 13 13 13 16 16 16 11 11 11 13 13 13 16 16 16 11 11 12 12 16 16 11 11 11 14 14 14 17 17 17 9 9 9 14 14 14 17 17 17 9 9 11 11 17 17 12 12 12 14 14 14 18 18 18 10 10 10 14 14 14 18 18 18 10 10 12 12 18 1 2 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 3 4 13 13 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 13 14 5 6 7 8 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 3 6 3 6 3 6 7 23 24 7 23 24 7 23 24 8 25 26 8 25 26 8 25 26 3 5 3 5 3 5 5 19 20 5 19 20 5 19 20 6 23 24 6 23 24 6 23 24 4 8 4 8 4 8 5 21 22 5 21 22 5 21 22 6 25 26 6 25 26 6 25 26 4 7 4 7 4 179.7122 179.7355 -179.3209 -0.2187 -179.342 -0.2406 60.0459 -179.3276 -60.9195 -57.6794 62.947 -178.6448 -178.1567 -57.5302 60.8779 -60.3433 60.8345 179.1735 57.6756 178.8534 -62.8076 177.7483 -61.0739 57.265 -122.0588 58.7116 119.5151 -59.7146 -1.0158 179.7546 -59.2783 179.8518 61.653 57.9293 -62.9406 178.8605 178.668 57.7981 -60.4007 59.5475 -61.5619 -179.7141 -57.88 -178.9894 62.8584 -178.3086 60.582 -57.5702 122.2595 -58.6149 -119.4725 59.6531 1.1928 -179.6816 60.0251 -60.9465 -179.3615 -57.6971 -178.6687 62.9162 -178.1701 60.8583 -57.5567 -60.3558 60.8202 179.155 57.6537 178.8298 -62.8355 177.7309 -61.093 57.2417 -122.0713 58.6998 119.5064 -59.7225 -1.0321 179.739 -59.2946 179.8321 61.6366 57.8957 -62.9776 178.8268 178.6548 57.7815 -60.414 59.5372 -179.7351 -61.5791 -57.8968 62.831 -179.0131 -178.3157 -57.5879 60.568 122.2912 -58.5841 -119.4512 59.6735 1.2011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 180.11919999999992 AuxInfo=1/0/N:9,10,11,12,5,7,8,6,13,14,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)/CRV:9.3,10.3,11.2,12.2/rA:28OON2N2CCCCCCCCC3C3HHHHHHHHHHHHHH/rB:;s1;s2;;;;;s5s7;s5s8;s6s7;s6s8;s3s5s6;s4s7s8;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.062372 0.000000 1.395904 6.522348 0.000000 6.521616 1.395868 5.961945 0.000000 3.644803 4.668459 2.471545 4.069616 0.000000 2.519456 4.667415 2.449689 4.068368 2.564041 0.000000 4.667210 3.643424 4.068029 2.470520 2.527780 2.527078 0.000000 4.668663 2.519557 4.069934 2.450753 2.528709 2.527900 2.564092 0.000000 4.470053 4.469851 3.481569 3.481834 1.539353 2.973191 1.539136 2.974112 0.000000 4.470863 3.627711 3.482921 3.468049 1.539577 2.973264 2.973238 1.539476 2.524589 0.000000 3.626429 4.469550 3.466382 3.481289 2.974115 1.539150 1.539259 2.974181 2.524654 3.570397 0.000000 3.627418 3.627267 3.467656 3.467499 2.974076 1.539338 2.973355 1.539364 3.570312 2.524446 2.524799 0.000000 2.179232 5.265784 1.291152 4.670923 1.516809 1.515252 2.872109 2.873167 2.458374 2.458658 2.457764 2.457953 0.000000 5.265677 2.179120 4.670984 1.291086 2.873161 2.872242 1.515344 1.516849 2.457969 2.458621 2.457916 2.458540 3.379946 0.000000 3.966359 5.559105 2.605973 5.011616 1.094473 3.498267 3.486728 3.487416 2.184336 2.184347 3.955190 3.955025 2.158730 3.885387 0.000000 2.121967 5.502963 2.665626 4.956491 3.537613 1.091076 3.461461 3.462025 3.969757 3.969723 2.147217 2.147264 2.219581 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|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 1.13243 0.85930 0.96006 0.91958 1.04236 1.17881 1.20162 0.25905 0.42729 0.44216 1.13243 0.85930 0.96008 0.91959 1.04232 1.18065 1.19979 0.25900 0.42857 0.44082 1.16008 0.82988 0.92077 0.78028 1.01793 0.87622 0.91919 0.16631 0.17198 0.20250 1.16008 0.82988 0.92076 0.78013 1.01768 0.87621 0.91954 0.16620 0.17310 0.20152 1.17426 0.81407 0.72236 0.61238 0.88235 0.87876 0.88810 0.09217 0.08465 0.10092 1.17421 0.81406 0.71989 0.62553 0.90624 0.88487 0.87348 0.10107 0.09591 0.07556 1.17426 0.81407 0.72237 0.61200 0.88266 0.87890 0.88855 0.09214 0.08381 0.10151 1.17421 0.81406 0.71989 0.62578 0.90603 0.88431 0.87341 0.10081 0.09538 0.07651 1.17426 0.81416 0.72388 0.63869 0.90519 0.88863 0.88114 0.18022 0.15343 0.10035 1.17427 0.81415 0.72331 0.64247 0.88883 0.89574 0.88920 0.14805 0.13440 0.15361 1.17427 0.81415 0.72334 0.64240 0.88892 0.89586 0.88916 0.14837 0.13467 0.15329 1.17427 0.81415 0.72274 0.64597 0.87540 0.88803 0.90951 0.11182 0.15403 0.17276 1.17438 0.81384 0.76334 0.37990 0.87948 0.84315 0.84159 0.01104 0.09389 0.11222 1.17438 0.81384 0.76337 0.37980 0.87952 0.84232 0.84233 0.01091 0.09519 0.11122 0.51875 0.22756 0.51722 0.17956 0.51878 0.22737 0.51727 0.17976 0.51802 0.25377 0.51805 0.25368 0.51822 0.25443 0.51813 0.25501 0.51821 0.25429 0.51812 0.25491 0.51828 0.25582 0.51826 0.25578 0.49608 0.13940 0.49607 0.13943 -0.0007 0.2201 -0.0011 0.2201 -75.5709 -80.7627 -81.8389 0.0006 -2.9723 0.0000 3.8199 -1.3719 -2.4481 0.0006 -2.9723 0.0000 -0.0160 -3.2152 -0.0060 -0.0435 25.9238 -0.0008 0.0471 -0.9024 0.0039 5.4557 -1257.3455 -573.5152 -540.6632 0.0439 -42.8960 -0.0514 -0.0791 3.9867 0.0633 -418.7740 -441.9100 -176.5621 0.0063 3.8982 -0.0233 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.11919999999992 AuxInfo=1/0/N:9,10,11,12,5,7,8,6,13,14,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)/CRV:9.3,10.3,11.2,12.2/rA:28OON2N2CCCCCCCCC3C3HHHHHHHHHHHHHH/rB:;s1;s2;;;;;s5s7;s5s8;s6s7;s6s8;s3s5s6;s4s7s8;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.570845 0.000000 1.486054 6.834101 0.000000 6.833868 1.486037 6.071076 0.000000 3.737211 4.937434 2.422612 4.149015 0.000000 2.796353 4.910091 2.552003 4.129515 2.553598 0.000000 4.937334 3.737153 4.148882 2.422511 2.546737 2.552816 0.000000 4.910220 2.796407 4.129831 2.552012 2.552808 2.557444 2.553672 0.000000 4.646458 4.646241 3.498571 3.498507 1.559000 2.992722 1.559048 2.992559 0.000000 4.616909 3.928135 3.473756 3.584171 1.559911 2.993900 2.982669 1.559996 2.542908 0.000000 3.927696 4.617079 3.583675 3.473700 2.982498 1.559988 1.559988 2.994161 2.543010 3.598800 0.000000 3.892563 3.892385 3.561083 3.560677 2.986497 1.560907 2.986436 1.560952 3.600885 2.547945 2.548033 0.000000 2.307457 5.556492 1.311932 4.763383 1.521678 1.519837 2.924812 2.922499 2.501866 2.495252 2.494218 2.489437 0.000000 5.556354 2.307461 4.763399 1.311938 2.924844 2.922295 1.521677 1.519819 2.501769 2.494501 2.495337 2.489153 3.456109 0.000000 3.973612 5.839145 2.499698 5.100008 1.104425 3.495948 3.515793 3.519071 2.205432 2.203887 3.973441 3.976407 2.160891 3.943137 0.000000 2.336986 5.794107 2.715993 5.067124 3.498057 1.102341 3.519125 3.521650 3.983761 3.984676 2.205190 2.204083 2.163109 3.934950 4.312189 0.000000 5.839029 3.973461 5.099812 2.499546 3.515788 3.519113 1.104418 3.495989 2.205482 3.973633 2.204017 3.976317 3.943087 2.160889 4.375134 4.374772 0.000000 5.794267 2.337120 5.067531 2.716068 3.519162 3.521626 3.498133 1.102344 3.983575 2.205304 3.984960 2.204095 3.935185 2.163134 4.374773 4.374625 4.312225 0.000000 4.545436 5.656839 3.475016 4.403841 2.201271 3.380429 2.193982 3.999817 1.106869 3.511989 2.782062 4.346492 2.771622 3.465406 2.534391 4.187105 2.546868 5.034875 0.000000 5.657019 4.544766 4.403907 3.474792 2.193804 3.999758 2.201322 3.379730 1.106874 2.781582 3.512102 4.346079 3.465385 2.771249 2.546776 5.034882 2.534622 4.186310 1.788292 0.000000 5.633094 3.799900 4.384880 3.560031 2.195287 4.000277 3.369499 2.201877 2.782007 1.106663 4.342914 3.515867 3.460986 2.763280 2.546983 5.035289 4.174013 2.536253 3.793493 2.561416 0.000000 4.493608 4.630239 3.431408 4.522054 2.201297 3.383628 3.990742 2.191797 3.511311 1.106880 4.346182 2.789928 2.761396 3.457756 2.529816 4.190116 5.026038 2.540886 4.367643 3.791714 1.787463 0.000000 3.799171 5.633264 3.559008 4.384881 3.368995 2.201886 2.195335 4.000390 2.781960 4.342626 1.106667 3.515928 2.762637 3.461041 4.173426 2.536240 2.547229 5.035453 2.561788 3.793633 5.058451 5.066646 0.000000 4.629763 4.494091 4.521648 3.431457 3.990727 2.191889 2.201338 3.384263 3.511391 4.346494 1.106883 2.790308 3.457622 2.761695 5.025975 2.540783 2.529786 4.190836 3.792055 4.367732 5.067263 5.066489 1.787451 0.000000 4.601294 3.734714 4.504515 3.518623 3.993426 2.193729 3.375864 2.201971 4.346744 3.515202 2.791086 1.106658 3.454752 2.754579 5.028063 2.541822 4.179083 2.532567 5.064527 5.068635 4.369907 3.799917 3.802273 2.575732 0.000000 3.735135 4.601152 3.519485 4.504215 3.376278 2.201950 3.993512 2.193867 4.347008 2.791231 3.515268 1.106656 2.755177 3.454604 4.179575 2.532473 5.028090 2.541855 5.069301 5.064359 3.802318 2.575566 4.369933 3.800165 1.786623 0.000000 0.991156 8.472560 1.941486 7.743049 4.359814 3.766635 5.795849 5.761823 5.330923 5.293505 4.855212 4.814339 3.073977 6.450458 4.369452 3.319736 6.681025 6.624598 5.131451 6.289355 6.258170 5.064251 4.628991 5.590515 5.556249 4.553832 0.000000 8.472511 0.991156 7.743210 1.941458 5.795903 5.761682 4.359700 3.766683 5.330643 4.855639 5.293649 4.814160 6.450546 3.073970 6.681093 6.624423 4.369228 3.319874 6.289063 5.130764 4.629745 5.591010 6.258344 5.064684 4.553398 5.556094 9.386390 0.000000 1.5004944 0.4874749 0.4815905 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= 165 166 166 167 167 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 6328 NPrTT= 32214 LenC2= 6041 LenP2D= 21333. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.42D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 165 166 166 166 166 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -648.239634911353 -648.257329721661 -0.017694810307 -648.415562261513 -0.158232539852 -648.416807585922 -0.001245324409 -648.467716182714 -0.050908596792 -648.469114659060 -0.001398476346 -648.469192256068 -0.000077597008 -648.469197561917 -0.000005305849 -648.469483740746 -0.000286178829 -648.469484744669 -0.000001003923 -648.469484539700 0.000000204970 -648.469484809554 -0.000000269855 -648.469484821289 -0.000000011735 -648.469484822449 -0.000000001160 -648.469484822565 -0.000000000116 -648.469484822576 -0.000000000010 -648.469484822586 -0.000000000010 -648.469484823 17 6.463833789811e+02 -3.462553590700e+03 1.193754160227e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 402653184 MDV= 301777585 LenX= 301777585 LenY= 301748920 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.76915292e-04 8.66060228e-02 -4.18350276e-04 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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.028380515 0.028581303 -0.024072726 -0.028439431 0.028469458 0.024156149 -0.003842863 -0.032074181 0.031789866 0.003821539 -0.031946984 -0.031886403 0.010178016 0.007045866 -0.005621344 -0.015647641 -0.001424317 -0.001291522 -0.010128090 0.006411945 0.005033261 0.015700362 -0.002258339 0.000795551 0.000117775 -0.007971863 0.000057020 0.001152848 -0.001549940 0.005277614 -0.001137069 -0.001465760 -0.005184275 -0.000096172 0.002266912 0.000019055 -0.016228980 0.003917143 -0.006520803 0.016234428 0.004854386 0.007399024 0.004011066 -0.003444369 0.003759708 0.009345660 -0.001233373 0.002424845 -0.004031966 -0.003476982 -0.003802104 -0.009377415 -0.001183213 -0.002375094 0.004407955 -0.004110759 -0.002837740 -0.004442745 -0.004137030 0.002825215 -0.004611043 -0.003627427 0.003430474 0.003130497 0.003527485 0.004828946 0.004609552 -0.003602067 -0.003427673 -0.003135947 0.003541298 -0.004793777 -0.003293981 0.004225767 -0.004191529 0.003296859 0.004188649 0.004203754 0.018535515 0.003230129 -0.000196454 -0.018509244 0.003246263 0.000200959 0.032074181 0.011703473 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -648.494288263841 -648.494304277799 -0.000016013958 -648.494302865902 0.000001411898 -648.494304762835 -0.000001896933 -648.494304853573 -0.000000090738 -648.494304867220 -0.000000013647 -648.494304867215 0.000000000005 -648.494304867309 -0.000000000093 -648.494304867325 -0.000000000016 -648.494304867 9 6.453728416923e+02 -3.418494386666e+03 1.172303785585e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 402653184 MDV= 301777585 LenX= 301777585 LenY= 301748920 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.787516 -18.787514 -14.039896 -14.039891 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|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 1.13253 0.85926 0.96286 0.93791 0.99458 1.17749 1.20148 0.25488 0.45867 0.46979 1.13253 0.85926 0.96286 0.93791 0.99452 1.17922 1.19982 0.25484 0.45974 0.46874 1.16028 0.82971 0.93209 0.81426 0.95432 0.87281 0.91691 0.14066 0.21043 0.24009 1.16028 0.82971 0.93209 0.81426 0.95422 0.87280 0.91702 0.14061 0.21123 0.23935 1.17430 0.81407 0.72143 0.62946 0.87637 0.87208 0.87998 0.09120 0.09071 0.10320 1.17427 0.81408 0.71910 0.63606 0.89442 0.87628 0.86703 0.11395 0.09332 0.07761 1.17430 0.81407 0.72142 0.62950 0.87637 0.87184 0.88019 0.09114 0.09014 0.10379 1.17427 0.81408 0.71909 0.63606 0.89442 0.87606 0.86724 0.11406 0.09277 0.07818 1.17431 0.81418 0.72268 0.65379 0.89316 0.88024 0.87825 0.16430 0.15390 0.11456 1.17431 0.81418 0.72265 0.65666 0.88036 0.88985 0.88019 0.13943 0.14163 0.15241 1.17431 0.81418 0.72265 0.65669 0.88036 0.88989 0.88014 0.13949 0.14177 0.15231 1.17432 0.81418 0.72265 0.65954 0.86718 0.87999 0.90199 0.11379 0.14989 0.16967 1.17445 0.81387 0.76714 0.37605 0.87348 0.83398 0.83310 -0.01757 0.09644 0.10947 1.17445 0.81387 0.76715 0.37603 0.87347 0.83306 0.83403 -0.01759 0.09770 0.10819 0.51440 0.23447 0.51286 0.19909 0.51440 0.23447 0.51286 0.19908 0.51364 0.26208 0.51364 0.26211 0.51366 0.26126 0.51342 0.26145 0.51366 0.26126 0.51342 0.26142 0.51341 0.26069 0.51342 0.26067 0.48674 0.14950 0.48674 0.14950 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 O O N N C C C C C C C C C C H H H H H H H H H H H H H H -0.449447 -0.449445 -0.071546 -0.071562 -0.252806 -0.266117 -0.252765 -0.266222 -0.449378 -0.451663 -0.451774 -0.453203 0.139592 0.139650 0.251136 0.288049 0.251131 0.288053 0.224280 0.224249 0.225086 0.225135 0.225082 0.225162 0.225895 0.225918 0.363756 0.363757 0.00000 -5.03537510e-06 -5.84361515e-02 8.50177112e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 -0.1485 0.0002 0.1485 -77.8452 -81.4571 -81.7454 0.0036 -0.3948 0.0009 2.5040 -1.1079 -1.3961 0.0036 -0.3948 0.0009 -0.0076 -4.5364 -0.0173 -0.0384 13.7905 0.0307 0.0394 -1.1668 -0.0080 7.3784 -1347.9139 -570.8193 -542.7352 0.0410 12.7191 -0.0208 -0.0921 -6.3049 0.0320 -468.6407 -476.7013 -177.3323 0.0247 0.9951 0.0159 0 -648.4943049 8.305E-9 7.045E-5 1.8616673,-0.8236841,-1.0379832,0.0027021,-0.2935241,0.0006712 C01 [X(C10H14N2O2)] -0.000005 -0.0584362 0.000085 @ 0.000000983 0.000019624 -0.000108985 -0.000004443 0.000027199 0.000104894 -0.000024556 0.000070058 -0.000109133 0.000024829 0.000058915 0.000127845 -0.000084854 -0.000089104 -0.000061253 0.000019463 0.000016545 -0.000130014 0.000088071 -0.000063074 0.000049373 -0.000016576 0.000024506 0.000135578 -0.000006124 0.000186583 -0.000000636 0.000070457 0.000099985 -0.000105103 -0.000066131 0.000098273 0.000105154 -0.000001278 -0.000024131 0.000000006 0.000105681 -0.000137925 0.000150504 -0.000105876 -0.000157474 -0.000153068 0.000073433 0.000003329 -0.000034725 -0.000104573 0.000000951 -0.000044845 -0.000074222 0.000004515 0.000030253 0.000105199 -0.000006075 0.000048343 -0.000013877 -0.000035845 -0.000026839 0.000011053 -0.000039075 0.000016785 0.000042465 -0.000024521 0.000048031 0.000066821 -0.000014947 0.000036727 -0.000041149 -0.000015842 -0.000051471 -0.000065200 -0.000007165 -0.000033685 -0.000034647 0.000031476 0.000008723 0.000035340 0.000028668 -0.000000943 0.000010788 -0.000030321 -0.000089682 -0.000011075 -0.000025130 0.000088167 180.11919999999992 AuxInfo=1/0/N:9,10,11,12,5,7,8,6,13,14,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)/CRV:9.3,10.3,11.2,12.2/rA:28OON2N2CCCCCCCCC3C3HHHHHHHHHHHHHH/rB:;s1;s2;;;;;s5s7;s5s8;s6s7;s6s8;s3s5s6;s4s7s8;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000047917 EM64L-G09RevD.01 13-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H14N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 180.11919999999992 0 1 AuxInfo=1/0/N:9,10,11,12,5,7,8,6,13,14,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)/CRV:9.3,10.3,11.2,12.2/rA:28OON2N2CCCCCCCCC3C3HHHHHHHHHHHHHH/rB:;s1;s2;;;;;s5s7;s5s8;s6s7;s6s8;s3s5s6;s4s7s8;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14916.inp" -scrdir="/scratch/" chk=000047917-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 000047917 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000196 0.000072 0.008850 0.002007 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.020847e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 952.3234446808 168 392 168 52 52 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 28 28 28 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 0 180.11919999999992 AuxInfo=1/0/N:9,10,11,12,5,7,8,6,13,14,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)/CRV:9.3,10.3,11.2,12.2/rA:28OON2N2CCCCCCCCC3C3HHHHHHHHHHHHHH/rB:;s1;s2;;;;;s5s7;s5s8;s6s7;s6s8;s3s5s6;s4s7s8;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.570845 0.000000 1.486053 6.834101 0.000000 6.833868 1.486037 6.071076 0.000000 3.737211 4.937434 2.422612 4.149015 0.000000 2.796352 4.910091 2.552003 4.129515 2.553598 0.000000 4.937333 3.737153 4.148882 2.422512 2.546737 2.552815 0.000000 4.910220 2.796407 4.129831 2.552012 2.552808 2.557444 2.553672 0.000000 4.646458 4.646241 3.498571 3.498507 1.559001 2.992722 1.559048 2.992559 0.000000 4.616908 3.928136 3.473756 3.584171 1.559911 2.993900 2.982669 1.559996 2.542909 0.000000 3.927696 4.617079 3.583675 3.473700 2.982498 1.559988 1.559987 2.994161 2.543010 3.598800 0.000000 3.892563 3.892386 3.561083 3.560677 2.986497 1.560907 2.986436 1.560952 3.600885 2.547945 2.548034 0.000000 2.307457 5.556492 1.311933 4.763383 1.521678 1.519837 2.924811 2.922499 2.501866 2.495252 2.494218 2.489437 0.000000 5.556353 2.307462 4.763398 1.311938 2.924844 2.922294 1.521677 1.519819 2.501769 2.494501 2.495337 2.489153 3.456108 0.000000 3.973611 5.839146 2.499698 5.100009 1.104425 3.495949 3.515793 3.519071 2.205432 2.203888 3.973441 3.976407 2.160891 3.943138 0.000000 2.336985 5.794107 2.715993 5.067125 3.498058 1.102342 3.519125 3.521651 3.983761 3.984676 2.205190 2.204083 2.163109 3.934950 4.312190 0.000000 5.839029 3.973461 5.099813 2.499546 3.515789 3.519113 1.104418 3.495989 2.205482 3.973633 2.204018 3.976318 3.943087 2.160889 4.375135 4.374773 0.000000 5.794267 2.337121 5.067531 2.716069 3.519162 3.521626 3.498134 1.102344 3.983576 2.205304 3.984960 2.204095 3.935185 2.163134 4.374774 4.374625 4.312226 0.000000 4.545436 5.656838 3.475015 4.403841 2.201271 3.380429 2.193982 3.999816 1.106868 3.511988 2.782061 4.346491 2.771622 3.465405 2.534391 4.187105 2.546868 5.034875 0.000000 5.657018 4.544766 4.403907 3.474792 2.193804 3.999758 2.201322 3.379730 1.106874 2.781583 3.512102 4.346080 3.465385 2.771249 2.546776 5.034882 2.534622 4.186311 1.788292 0.000000 5.633093 3.799901 4.384880 3.560031 2.195286 4.000277 3.369499 2.201877 2.782007 1.106663 4.342914 3.515867 3.460985 2.763281 2.546983 5.035290 4.174013 2.536253 3.793493 2.561416 0.000000 4.493608 4.630240 3.431408 4.522055 2.201297 3.383628 3.990743 2.191797 3.511312 1.106881 4.346182 2.789928 2.761396 3.457757 2.529817 4.190116 5.026039 2.540886 4.367642 3.791715 1.787464 0.000000 3.799171 5.633264 3.559007 4.384881 3.368994 2.201886 2.195334 4.000390 2.781959 4.342625 1.106666 3.515928 2.762636 3.461041 4.173426 2.536240 2.547229 5.035453 2.561787 3.793633 5.058450 5.066645 0.000000 4.629763 4.494091 4.521648 3.431457 3.990728 2.191889 2.201337 3.384264 3.511391 4.346494 1.106884 2.790309 3.457622 2.761694 5.025975 2.540784 2.529786 4.190836 3.792055 4.367732 5.067262 5.066490 1.787452 0.000000 4.601293 3.734714 4.504515 3.518623 3.993426 2.193729 3.375864 2.201971 4.346744 3.515201 2.791086 1.106658 3.454752 2.754578 5.028063 2.541822 4.179084 2.532567 5.064527 5.068635 4.369907 3.799917 3.802273 2.575732 0.000000 3.735135 4.601152 3.519486 4.504215 3.376279 2.201950 3.993512 2.193867 4.347009 2.791231 3.515268 1.106655 2.755177 3.454604 4.179576 2.532472 5.028091 2.541855 5.069301 5.064359 3.802318 2.575566 4.369932 3.800165 1.786623 0.000000 0.991156 8.472560 1.941486 7.743049 4.359814 3.766635 5.795848 5.761823 5.330923 5.293505 4.855211 4.814338 3.073977 6.450458 4.369452 3.319735 6.681025 6.624597 5.131450 6.289355 6.258169 5.064251 4.628990 5.590515 5.556249 4.553831 0.000000 8.472510 0.991155 7.743210 1.941458 5.795902 5.761681 4.359700 3.766683 5.330643 4.855639 5.293649 4.814160 6.450545 3.073970 6.681093 6.624423 4.369227 3.319874 6.289062 5.130764 4.629745 5.591011 6.258343 5.064683 4.553398 5.556093 9.386389 0.000000 C10H14N2O2 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 0 180.11919999999992 AuxInfo=1/0/N:9,10,11,12,5,7,8,6,13,14,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)/CRV:9.3,10.3,11.2,12.2/rA:28OON2N2CCCCCCCCC3C3HHHHHHHHHHHHHH/rB:;s1;s2;;;;;s5s7;s5s8;s6s7;s6s8;s3s5s6;s4s7s8;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5004943 0.4874749 0.4815905 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= 6328 NPrTT= 32214 LenC2= 6041 LenP2D= 21333. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.42D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 165 166 166 166 166 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -648.281760897636 -648.284353455534 -0.002592557899 -648.439399151652 -0.155045696117 -648.449324352468 -0.009925200816 -648.491696783274 -0.042372430806 -648.494057184773 -0.002360401499 -648.494246943736 -0.000189758964 -648.494255752840 -0.000008809104 -648.494263939215 -0.000008186375 -648.494264177636 -0.000000238421 -648.494264013172 0.000000164464 -648.494264262812 -0.000000249639 -648.494264269305 -0.000000006493 -648.494264269692 -0.000000000387 -648.494264269814 -0.000000000123 -648.494264269801 0.000000000013 -648.494264270 16 6.453730688952e+02 -3.418494556044e+03 1.172303778199e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289536. IVT= 105910 IEndB= 105910 NGot= 4160749568 MDV= 4059873353 LenX= 4059873353 LenY= 4059844688 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= 14196 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 4160749116 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103191860. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 6.93D-15 1.15D-09 XBig12= 2.77D+02 8.80D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 6.93D-15 1.15D-09 XBig12= 9.25D+01 1.99D+00. 84 vectors produced by pass 2 Test12= 6.93D-15 1.15D-09 XBig12= 2.61D-01 5.85D-02. 84 vectors produced by pass 3 Test12= 6.93D-15 1.15D-09 XBig12= 1.77D-04 1.63D-03. 54 vectors produced by pass 4 Test12= 6.93D-15 1.15D-09 XBig12= 3.54D-08 2.46D-05. 6 vectors produced by pass 5 Test12= 6.93D-15 1.15D-09 XBig12= 5.11D-12 2.19D-07. 2 vectors produced by pass 6 Test12= 6.93D-15 1.15D-09 XBig12= 1.93D-15 6.07D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 398 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 123.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 168.543 -0.001 101.841 0.002 -0.001 100.084 304.373 0.000 175.451 -0.413 -0.002 171.707 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1067.200S 2017-05-13T17:43:22.000+02:00 -18.78752 -18.78751 -14.03990 -14.03989 -9.93594 -9.93593 -9.91515 -9.91515 -9.91209 -9.91208 -9.90373 -9.90352 -9.90352 -9.90335 -0.96267 -0.96250 -0.82331 -0.79542 -0.75305 -0.70844 -0.70843 -0.64942 -0.61019 -0.55308 -0.54529 -0.54414 -0.50044 -0.46728 -0.44951 -0.43378 -0.40464 -0.40461 -0.39028 -0.38859 -0.37311 -0.37076 -0.37074 -0.36498 -0.34563 -0.34313 -0.34274 -0.31333 -0.31315 -0.30013 -0.29715 -0.27874 -0.27745 -0.26509 -0.22044 -0.22039 -0.20609 -0.20607 -0.03450 -0.03410 0.02156 0.02183 0.07522 0.07755 0.08488 0.09664 0.10349 0.10894 0.12736 0.12874 0.13654 0.13809 0.14109 0.14801 0.16309 0.18597 0.18629 0.18821 0.18918 0.19549 0.19566 0.21037 0.21085 0.22086 0.25039 0.25988 0.26084 0.26373 0.26742 0.28585 0.28757 0.30200 0.33339 0.33392 0.34856 0.36518 0.38568 0.39079 0.41309 0.41416 0.42226 0.43007 0.44426 0.46087 0.46802 0.46970 0.47619 0.47732 0.48228 0.52427 0.52539 0.52566 0.55713 0.56025 0.57560 0.57728 0.59869 0.59931 0.61949 0.62515 0.64940 0.65012 0.67469 0.68087 0.70653 0.72267 0.72473 0.74060 0.80802 0.81186 0.85118 0.86020 0.87295 0.89500 0.93288 0.93498 0.98697 1.01174 1.02382 1.03724 1.06249 1.07680 1.11690 1.15838 1.15860 1.16185 1.18757 1.18958 1.23791 1.24259 1.26727 1.28207 1.35629 1.39473 1.42169 1.47253 1.48071 1.50650 1.57512 1.59865 22.39731 22.55822 22.59792 22.59794 22.64823 22.66427 22.66529 22.66972 22.69786 22.69821 31.49385 31.50877 41.44225 41.45336 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 O O N N C C C C C C C C C C H H H H H H H H H H H H H H -0.449447 -0.449444 -0.071541 -0.071558 -0.252651 -0.266075 -0.252657 -0.266079 -0.449471 -0.451770 -0.451804 -0.453252 0.139540 0.139579 0.251127 0.288045 0.251122 0.288038 0.224282 0.224248 0.225082 0.225136 0.225077 0.225160 0.225891 0.225911 0.363756 0.363756 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 O O N N C C C C C C C C C C -0.085691 -0.085688 -0.071541 -0.071558 -0.001524 0.021970 -0.001536 0.021959 -0.000941 -0.001552 -0.001567 -0.001450 0.139540 0.139579 0.00000 -1.05617309e-05 5.84398777e-02 -2.10407266e-04 1.68543476e+02 -5.83363902e-04 1.01840503e+02 1.97683430e-03 -5.14644785e-04 1.00084245e+02 -48.7046 -40.4805 -29.4636 -0.0003 0.0004 0.0006 59.8187 61.6521 195.7739 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 57.9753 60.5091 195.6276 206.8961 235.0925 261.7049 287.5520 321.6877 344.5733 349.6332 406.4197 407.1122 421.6813 435.2008 462.0245 530.3211 586.3505 594.9785 615.1245 690.8194 716.9091 721.1641 743.7181 804.1841 811.5447 846.3409 862.4853 871.8957 878.9673 905.5410 931.8715 981.7534 984.1087 1001.1746 1035.2994 1035.9616 1088.2182 1090.7379 1098.6579 1099.1117 1140.4128 1159.3401 1197.0366 1219.9909 1229.6758 1247.2879 1256.1115 1261.3243 1286.1702 1303.8033 1306.9598 1316.8997 1318.0389 1322.5375 1338.7916 1342.5025 1359.9961 1365.7641 1449.1000 1461.2415 1463.8720 1472.7110 1621.9711 1624.2470 2984.6672 2985.5916 2986.2571 2988.2273 3038.2060 3041.8576 3043.1220 3047.3596 3048.2385 3051.3936 3064.6500 3066.9450 3571.5274 3571.6513 5.7290 5.3607 5.0439 4.3676 2.9781 7.4342 4.8710 2.6522 2.5358 2.5516 1.7843 1.5220 1.2234 2.4883 4.6035 4.9783 5.6957 6.5314 5.3104 4.7479 3.5445 3.6954 3.2776 4.1699 3.8249 3.0836 4.6423 1.5628 3.7270 2.2958 2.2941 1.9176 1.8988 5.2495 2.3149 2.2652 1.5523 1.5391 1.2421 1.2763 1.0310 2.0921 1.0627 1.3129 1.3742 1.7859 1.5397 1.6457 1.4157 1.5189 1.7942 1.6888 1.5112 1.3421 1.4491 1.4707 1.6080 1.7244 1.0778 1.0897 1.0888 1.0888 7.6934 7.6804 1.0594 1.0599 1.0604 1.0607 1.0852 1.0867 1.1043 1.1040 1.1040 1.1039 1.0852 1.0875 1.0674 1.0675 0.0113 0.0116 0.1137 0.1102 0.0970 0.3000 0.2373 0.1617 0.1774 0.1838 0.1736 0.1486 0.1282 0.2777 0.5790 0.8249 1.1538 1.3623 1.1839 1.3350 1.0733 1.1324 1.0681 1.5889 1.4842 1.3014 2.0346 0.7000 1.6965 1.1092 1.1738 1.0890 1.0835 3.1002 1.4619 1.4323 1.0831 1.0788 0.8833 0.9084 0.7900 1.6567 0.8972 1.1514 1.2243 1.6369 1.4314 1.5426 1.3798 1.5212 1.8057 1.7256 1.5468 1.3831 1.5303 1.5617 1.7524 1.8951 1.3335 1.3709 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