Gaussian 09 GINC-KIMIK2020 CBGUSER 000199231 EM64L-G09RevD.01 2-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 204.1405999999999 0 1 AuxInfo=1/0/N:5,6,15,16,10,11,7,8,9,14,12,13,3,4,1,2/E:(1,2)(5,6)(7,8)(11,12)(15,16)/CRV:3.2,4.2,11.3,12.3,15.1,16.1/rA:32O1O1NNCCCCCCCC3C3CC2C2HHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s3s6;s3;;s10;s1s4s10;s2s4s11;s4;s9;s14s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2203.inp" -scrdir="/scratch/" chk=000199231.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000199231 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 16 16 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 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 10 11 11 11 14 14 14 15 12 13 7 8 9 12 13 14 6 7 17 18 8 19 20 21 22 23 24 15 25 26 11 12 27 28 13 29 30 16 31 32 16 1.2038 1.2038 1.5023 1.501 1.5049 1.4304 1.4308 1.4877 1.5398 1.545 1.1018 1.1019 1.545 1.1021 1.1018 1.112 1.1035 1.1055 1.1115 1.4457 1.1207 1.1182 1.5341 1.5228 1.1073 1.1073 1.5223 1.1073 1.1074 1.4442 1.1224 1.1225 1.2066 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 12 12 13 6 6 6 7 7 17 5 5 5 8 8 19 3 3 3 5 5 21 3 3 3 6 6 23 3 3 3 15 15 25 11 11 11 12 12 27 10 10 10 13 13 29 1 1 4 2 2 4 4 4 4 16 16 31 3 3 3 4 4 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 13 13 13 14 14 14 14 14 14 8 9 9 13 14 14 7 17 18 17 18 18 8 19 20 19 20 20 5 21 22 21 22 22 6 23 24 23 24 24 15 25 26 25 26 26 12 27 28 27 28 28 13 29 30 29 30 30 4 10 10 4 11 11 16 31 32 31 32 32 104.9598 111.0132 112.5029 112.9555 123.4908 123.2741 105.7629 111.4645 111.0675 111.0422 111.1978 106.3951 105.8738 111.0971 111.5158 111.086 111.0005 106.3548 108.2745 106.0822 112.4989 110.6849 112.3587 106.7676 108.2795 112.2819 106.2704 112.3393 110.8663 106.6468 110.3774 107.345 113.2221 109.1658 109.7177 106.8602 106.2463 112.3737 112.3706 110.0866 110.1601 105.6543 106.2164 112.3867 112.3765 110.1902 110.0766 105.6466 124.3262 128.3905 107.2685 124.1618 128.5198 107.3022 111.6215 108.2755 108.1722 110.1696 110.452 108.0417 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A61 A62 A63 A64 9 14 9 14 15 16 15 16 16 15 16 15 23 27 23 27 -1 -1 -2 -2 180.1943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.2619 179.8144 180.1387 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 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 13 13 14 14 12 12 14 14 12 12 12 13 13 13 7 7 7 17 17 17 18 18 18 6 6 6 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 3 3 3 25 25 25 26 26 26 12 12 12 27 27 27 28 28 28 11 11 27 27 28 28 10 10 29 29 30 30 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 5 21 22 5 21 22 6 23 24 6 23 24 15 25 26 15 25 26 1 10 1 10 2 11 2 11 16 31 32 16 31 32 8 19 20 8 19 20 8 19 20 3 21 22 3 21 22 3 21 22 3 23 24 3 23 24 3 23 24 4 31 32 4 31 32 4 31 32 13 29 30 13 29 30 13 29 30 1 4 1 4 1 4 2 4 2 4 2 4 25.7324 -93.1062 150.5098 -96.0718 145.0896 28.7056 -25.5645 -150.1716 93.5906 95.2623 -29.3448 -145.5826 -177.6903 -58.8142 58.8732 65.0221 -176.1017 -58.4143 -179.806 -1.1038 6.0979 -175.1999 179.6849 1.0442 -6.2043 175.155 83.0447 -38.3879 -155.2396 -90.4504 148.117 31.2652 0.2416 120.9463 -120.5954 121.0306 -118.2647 0.1936 -120.5133 0.1914 118.6498 -16.0987 99.783 -140.9592 -137.1618 -21.2802 97.9776 104.5715 -139.5468 -20.2891 15.7058 140.2787 -100.5057 -105.0061 19.5668 138.7824 136.8763 -98.5507 20.6648 -123.7182 -3.2971 115.8215 118.6682 -120.9106 -1.792 1.8514 122.2726 -118.6088 -0.0928 -120.6588 120.3278 -120.5436 118.8904 -0.123 120.4464 -0.1196 -119.133 179.3268 0.6942 -58.7543 122.6131 57.3697 -121.2629 -179.1036 -0.5412 -57.1281 121.4342 58.9983 -122.4393 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 192 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 32 32 32 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= 8256 NPrTT= 42000 LenC2= 7227 LenP2D= 23677. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.18D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00030 0.00099 0.00367 0.00388 0.00445 0.00506 0.00781 0.01101 0.01918 0.02219 0.02319 0.02890 0.02987 0.03256 0.03857 0.03888 0.04039 0.04177 0.04244 0.04647 0.04910 0.05018 0.05177 0.05328 0.05452 0.05582 0.05629 0.05785 0.06064 0.06271 0.06876 0.06981 0.07363 0.07684 0.08505 0.08601 0.08685 0.08714 0.08910 0.09158 0.09581 0.10266 0.10930 0.11199 0.11631 0.13155 0.13468 0.14521 0.18676 0.20837 0.22210 0.22661 0.23140 0.24564 0.24998 0.25011 0.25503 0.26486 0.27191 0.28112 0.28618 0.29165 0.30006 0.31052 0.31310 0.31329 0.31529 0.31589 0.31783 0.32348 0.32561 0.32737 0.32881 0.32888 0.32903 0.33003 0.33194 0.33439 0.33462 0.33495 0.33563 0.33783 0.34470 0.37585 0.38931 0.40141 0.40335 0.88962 1.02890 1.03132 RFO step: Lambda=-4.30285381D-08. 1 2 3 0.00202636 0.00000236 0.00000000 0.00000177 0.00000034 0.00000034 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 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 2.36685 2.36726 2.82288 2.82469 2.82855 2.67597 2.67737 2.79704 2.95828 2.96169 2.08618 2.08847 2.97246 2.08700 2.08637 2.09086 2.08590 2.08320 2.08971 2.78284 2.09197 2.11678 2.92571 2.89851 2.08504 2.08500 2.89775 2.08488 2.08526 2.78380 2.08934 2.08981 2.32909 1.79931 1.94831 1.97741 1.98371 2.15140 2.14808 1.81439 1.96153 1.93456 1.94771 1.93297 1.87375 1.82436 1.93992 1.95103 1.94279 1.93532 1.87181 1.85962 1.88264 1.93740 1.91512 1.98491 1.88193 1.86611 1.92783 1.88425 1.98509 1.91882 1.87970 1.96768 1.87265 1.97510 1.90270 1.88261 1.85911 1.84246 1.97704 1.97557 1.89948 1.90028 1.86719 1.84243 1.97744 1.97624 1.90122 1.89774 1.86687 2.17194 2.23319 1.87801 2.17226 2.23290 1.87799 1.98063 1.87757 1.85997 1.91083 1.92981 1.90270 3.13933 3.16971 3.16700 3.17739 0.67715 -1.37816 2.84684 -1.45111 2.77677 0.71858 -0.62957 -2.79783 1.43430 1.47896 -0.68931 -2.74037 -3.13032 -1.03531 1.01027 1.13085 -3.05732 -1.01175 -3.11614 0.01588 0.02489 -3.12628 3.11358 -0.01927 -0.02745 3.12289 1.42063 -0.69592 -2.73444 -1.72158 2.44505 0.40654 0.06874 2.16642 -2.02586 2.17767 -2.00783 0.08307 -2.00873 0.08895 2.17986 -0.45943 1.57431 -2.59955 -2.57762 -0.54388 1.56546 1.61911 -2.63033 -0.52100 0.34184 2.47459 -1.69932 -1.75392 0.37883 2.48810 2.44693 -1.70350 0.40577 -1.91041 0.18331 2.27078 2.29356 -1.89592 0.19156 0.27951 2.37322 -1.82248 -0.00513 -2.08417 2.06897 -2.08183 2.12231 -0.00773 2.07172 -0.00731 -2.13735 3.12588 -0.00570 -1.02979 2.12182 0.99968 -2.13190 -3.11819 0.01426 -0.98927 2.14318 1.03938 -2.11136 -0.00006 -0.00006 0.00005 0.00005 0.00005 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00013 -0.00012 0.00000 0.00000 -0.00010 0.00005 0.00006 0.00010 0.00000 0.00000 -0.00002 0.00005 0.00010 0.00001 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0.00087 0.00092 0.00099 0.00100 0.00105 -0.00080 -0.00089 -0.00094 -0.00097 -0.00106 -0.00111 -0.00097 -0.00107 -0.00112 -0.00057 -0.00055 -0.00049 -0.00058 -0.00057 -0.00051 -0.00055 -0.00053 -0.00047 -0.00057 -0.00062 -0.00075 -0.00079 -0.00084 -0.00097 -0.00077 -0.00082 -0.00096 0.00024 0.00020 0.00032 0.00031 0.00026 0.00038 0.00041 0.00036 0.00049 -0.00022 -0.00020 -0.00032 -0.00029 -0.00033 -0.00031 -0.00033 -0.00021 -0.00032 -0.00021 -0.00033 -0.00022 -0.00001 0.00000 0.00006 0.00014 0.00010 0.00001 0.00001 -0.00003 -0.00007 -0.00012 -0.00001 0.00000 0.00011 -0.00003 0.00002 0.00004 -0.00004 0.00000 -0.00004 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00000 -0.00009 -0.00008 -0.00013 0.00005 -0.00004 -0.00001 -0.00007 0.00009 0.00001 -0.00002 -0.00004 0.00002 0.00003 0.00009 -0.00007 0.00011 -0.00020 0.00004 -0.00016 -0.00009 -0.00010 0.00008 0.00014 0.00012 0.00003 -0.00006 0.00004 -0.00006 -0.00005 0.00009 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0.00032 0.00032 0.00039 0.00021 0.00028 0.00009 0.00015 0.00020 0.00026 -0.00237 -0.00238 -0.00224 -0.00250 -0.00251 -0.00236 0.00221 0.00241 0.00253 0.00226 0.00246 0.00258 0.00249 0.00269 0.00281 -0.00210 -0.00236 -0.00210 -0.00234 -0.00259 -0.00234 -0.00233 -0.00258 -0.00233 -0.00168 -0.00175 -0.00165 -0.00187 -0.00194 -0.00184 -0.00182 -0.00189 -0.00179 -0.00021 -0.00022 -0.00025 -0.00031 -0.00032 -0.00035 -0.00034 -0.00034 -0.00037 0.00082 0.00087 0.00098 0.00098 0.00104 0.00114 0.00107 0.00113 0.00123 -0.00067 -0.00075 -0.00088 -0.00096 -0.00089 -0.00097 -0.00055 -0.00061 -0.00064 -0.00070 -0.00066 -0.00072 2.36671 2.36714 2.82294 2.82484 2.82854 2.67603 2.67744 2.79711 2.95822 2.96156 2.08615 2.08852 2.97267 2.08697 2.08637 2.09089 2.08586 2.08317 2.08970 2.78280 2.09199 2.11681 2.92573 2.89850 2.08508 2.08498 2.89772 2.08490 2.08525 2.78374 2.08934 2.08982 2.32909 1.79916 1.94812 1.97739 1.98374 2.15138 2.14807 1.81421 1.96181 1.93451 1.94772 1.93285 1.87381 1.82442 1.94001 1.95100 1.94289 1.93504 1.87187 1.85938 1.88258 1.93746 1.91501 1.98507 1.88211 1.86614 1.92785 1.88420 1.98490 1.91882 1.87988 1.96772 1.87269 1.97505 1.90276 1.88258 1.85905 1.84247 1.97689 1.97568 1.89941 1.90043 1.86714 1.84247 1.97736 1.97626 1.90120 1.89784 1.86682 2.17195 2.23322 1.87798 2.17227 2.23293 1.87794 1.98060 1.87767 1.85983 1.91080 1.93001 1.90259 3.13919 3.16968 3.16692 3.17748 0.67822 -1.37681 2.84798 -1.44983 2.77833 0.71993 -0.62913 -2.79720 1.43473 1.47906 -0.68901 -2.74026 -3.13037 -1.03523 1.01027 1.13112 -3.05693 -1.01143 -3.11582 0.01627 0.02509 -3.12600 3.11367 -0.01912 -0.02724 3.12315 1.41825 -0.69831 -2.73668 -1.72408 2.44254 0.40418 0.07095 2.16883 -2.02334 2.17994 -2.00537 0.08565 -2.00623 0.09165 2.18266 -0.46153 1.57195 -2.60165 -2.57995 -0.54647 1.56312 1.61679 -2.63292 -0.52333 0.34016 2.47284 -1.70097 -1.75580 0.37689 2.48626 2.44511 -1.70539 0.40399 -1.91062 0.18309 2.27054 2.29325 -1.89623 0.19121 0.27917 2.37288 -1.82286 -0.00431 -2.08330 2.06995 -2.08085 2.12335 -0.00658 2.07280 -0.00619 -2.13612 3.12521 -0.00645 -1.03067 2.12086 0.99878 -2.13287 -3.11875 0.01364 -0.98991 2.14248 1.03872 -2.11207 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000010 0.007303 0.002026 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.639552e-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 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 10 11 11 11 14 14 14 15 12 13 7 8 9 12 13 14 6 7 17 18 8 19 20 21 22 23 24 15 25 26 11 12 27 28 13 29 30 16 31 32 16 1.2525 1.2527 1.4938 1.4948 1.4968 1.4161 1.4168 1.4801 1.5655 1.5673 1.104 1.1052 1.573 1.1044 1.1041 1.1064 1.1038 1.1024 1.1058 1.4726 1.107 1.1202 1.5482 1.5338 1.1034 1.1033 1.5334 1.1033 1.1035 1.4731 1.1056 1.1059 1.2325 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 7 8 12 12 13 6 6 6 7 7 17 5 5 5 8 8 19 3 3 3 5 5 21 3 3 3 6 6 23 3 3 3 15 15 25 11 11 11 12 12 27 10 10 10 13 13 29 1 1 4 2 2 4 4 4 4 16 16 31 3 3 3 4 4 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 13 13 13 14 14 14 14 14 14 8 9 9 13 14 14 7 17 18 17 18 18 8 19 20 19 20 20 5 21 22 21 22 22 6 23 24 23 24 24 15 25 26 25 26 26 12 27 28 27 28 28 13 29 30 29 30 30 4 10 10 4 11 11 16 31 32 31 32 32 103.0927 111.6297 113.297 113.6583 123.2659 123.0758 103.9567 112.3874 110.842 111.5958 110.7512 107.3581 104.528 111.1493 111.7856 111.3134 110.8857 107.2469 106.5482 107.8673 111.0047 109.7283 113.727 107.8269 106.9201 110.4564 107.9595 113.7373 109.94 107.6991 112.74 107.2947 113.1648 109.0165 107.8658 106.5192 105.565 113.276 113.1915 108.8323 108.878 106.9819 105.5633 113.2991 113.2303 108.932 108.7322 106.9638 124.4429 127.9522 107.6023 124.4611 127.936 107.6007 113.4819 107.5771 106.5682 109.4826 110.5699 109.0166 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A61 A62 A63 9 14 9 15 16 15 16 15 16 23 27 23 -1 -1 -2 179.8705 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 181.6108 181.4558 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 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 13 13 14 14 12 12 14 14 12 12 12 13 13 13 7 7 7 17 17 17 18 18 18 6 6 6 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 3 3 3 25 25 25 26 26 26 12 12 12 27 27 27 28 28 28 11 11 27 27 28 28 10 10 29 29 30 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 5 21 22 5 21 22 6 23 24 6 23 24 15 25 26 15 25 26 1 10 1 10 2 11 2 11 16 31 32 16 31 32 8 19 20 8 19 20 8 19 20 3 21 22 3 21 22 3 21 22 3 23 24 3 23 24 3 23 24 4 31 32 4 31 32 4 31 32 13 29 30 13 29 30 13 29 30 1 4 1 4 1 4 2 4 2 4 2 38.7976 -78.9627 163.1117 -83.1425 159.0972 41.1717 -36.0716 -160.3041 82.1791 84.7379 -39.4945 -157.0114 -179.3539 -59.3186 57.884 64.793 -175.1717 -57.969 -178.5418 0.9097 1.4258 -179.1227 178.3951 -1.1038 -1.5725 178.9285 81.396 -39.8735 -156.6718 -98.6395 140.091 23.2928 3.9384 124.1266 -116.0734 124.7714 -115.0404 4.7595 -115.0915 5.0967 124.8966 -26.3236 90.2011 -148.943 -147.6866 -31.1619 89.694 92.7684 -150.7069 -29.851 19.586 141.7837 -97.3639 -100.4924 21.7054 142.5577 140.199 -97.6032 23.2491 -109.4582 10.5027 130.1064 131.411 -108.628 10.9757 16.0147 135.9756 -104.4207 -0.294 -119.4141 118.5435 -119.2803 121.5996 -0.4428 118.7011 -0.419 -122.4614 179.0996 -0.3267 -59.0025 121.5712 57.2774 -122.1489 -178.6593 0.8169 -56.681 122.7952 59.5519 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 204.1405999999999 AuxInfo=1/0/N:5,6,15,16,10,11,7,8,9,14,12,13,3,4,1,2/E:(1,2)(5,6)(7,8)(11,12)(15,16)/CRV:3.2,4.2,11.3,12.3,15.1,16.1/rA:32O1O1NNCCCCCCCC3C3CC2C2HHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s3s6;s3;;s10;s1s4s10;s2s4s11;s4;s9;s14s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.613891 0.000000 5.843614 6.873363 0.000000 2.331782 2.330385 5.729237 0.000000 7.339017 8.750477 2.469746 7.589426 0.000000 6.113176 8.216141 2.468806 6.734059 1.539761 0.000000 7.224488 8.118732 1.502326 7.129972 1.544997 2.459753 0.000000 5.163236 7.199271 1.501022 5.643103 2.461583 1.545034 2.382075 0.000000 5.449938 5.647465 1.504886 4.851425 3.308258 3.319809 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7.367536 1.494764 5.674704 2.481985 1.572959 2.340381 0.000000 5.432085 5.946477 1.496803 4.973162 3.146989 3.201530 2.473908 2.498897 0.000000 2.506847 3.679618 7.318162 2.381494 8.504740 7.357719 8.610536 6.779649 6.609974 0.000000 3.679845 2.506497 7.719381 2.381723 8.969058 8.025165 8.987421 7.451951 6.751203 1.548222 0.000000 1.252481 3.561519 6.086756 1.416063 7.546368 6.415320 7.464178 5.598998 5.497896 1.533826 2.454389 0.000000 3.561342 1.252698 6.808244 1.416803 8.334944 7.547391 8.121333 6.786996 5.759992 2.454043 1.533424 2.371230 0.000000 2.943594 2.940904 4.948537 1.480129 6.957679 6.234404 6.391168 5.082081 4.177602 3.812236 3.811357 2.548605 2.546967 0.000000 4.269113 4.684322 2.472469 3.579876 4.418664 4.049986 3.793605 3.033478 1.472617 5.428829 5.538016 4.232481 4.448342 2.705021 0.000000 3.471093 3.732332 3.568355 2.469513 5.556314 4.982580 4.969058 3.875505 2.704917 4.551400 4.617295 3.291854 3.432840 1.473126 1.232503 0.000000 8.096249 9.837866 3.368066 8.543234 1.103958 2.232891 2.224551 3.286337 4.211890 9.479976 10.005141 8.534900 9.414165 8.015006 5.494261 6.626183 0.000000 7.435475 8.486951 2.991043 7.483104 1.105172 2.214310 2.214745 3.202643 3.167380 8.454942 8.771304 7.629682 8.164763 7.052539 4.479824 5.631784 1.779923 0.000000 5.584541 7.632516 3.073224 6.169848 2.217630 1.104391 3.258335 2.226362 3.333918 6.699945 7.332582 5.937327 6.995037 6.035631 4.013101 4.847155 2.945864 2.358917 0.000000 6.338351 9.030829 3.338166 7.325545 2.225423 1.104061 3.205122 2.220674 4.256806 7.885975 8.705839 6.973518 8.339603 7.025515 5.021239 5.867122 2.397181 2.989790 1.778105 0.000000 7.589292 9.236078 2.114201 7.902769 2.202543 2.962852 1.106434 2.712679 3.386864 9.323901 9.799154 8.098543 8.921284 7.010460 4.559203 5.657907 2.411938 3.077327 3.946303 3.383088 0.000000 7.763350 8.480731 2.152186 7.565234 2.250975 3.415658 1.103810 3.319171 2.607435 9.119432 9.324413 8.001223 8.360601 6.685320 4.021175 5.234374 2.812308 2.460076 4.039278 4.217316 1.786161 0.000000 3.920400 6.521383 2.145079 4.682149 3.394556 2.255098 3.306797 1.102382 2.622248 5.709909 6.444902 4.514199 5.840270 4.219560 2.604852 3.166898 4.268167 3.917270 2.448460 2.857874 3.765046 4.170154 0.000000 5.379430 8.150054 2.115782 6.311509 3.044590 2.209856 2.744779 1.105828 3.398979 7.401327 8.192559 6.143341 7.529547 5.638058 3.840286 4.562013 3.571352 3.970043 3.060566 2.380565 2.659231 3.790377 1.783066 0.000000 6.337917 6.232549 2.109767 5.597404 3.629075 4.063408 2.682440 3.425816 1.107021 7.414704 7.381840 6.312581 6.258428 4.662647 2.111037 3.243833 4.603861 3.539418 4.268684 5.110157 3.549378 2.357316 3.675956 4.200595 0.000000 5.623589 5.991930 2.194144 5.147184 2.882932 2.959251 2.767452 2.799923 1.120151 6.488631 6.592477 5.581848 5.771397 4.643635 2.106055 3.219590 3.971863 2.571596 2.780183 4.061590 3.825256 2.880619 2.894221 3.852854 1.784771 0.000000 2.842651 4.410662 7.260308 3.124499 8.141364 6.944229 8.444535 6.586880 6.602927 1.103358 2.228105 2.159308 3.226932 4.476887 5.600485 4.921998 9.065886 8.051295 6.183747 7.405848 9.181625 9.000532 5.554246 7.248015 7.482316 6.326116 0.000000 2.834078 4.396435 8.166626 3.128800 9.401676 8.177447 9.492273 7.547471 7.557830 1.103335 2.227048 2.159882 3.222041 4.488430 6.336805 5.394537 10.348354 9.419515 7.560743 8.618085 10.140351 10.051579 6.454375 8.063131 8.376617 7.499089 1.773659 0.000000 4.404268 2.831279 8.727105 3.133850 10.054016 9.106269 10.025126 8.482046 7.752667 2.228323 1.103272 3.228359 2.160182 4.492567 6.485781 5.485231 11.094567 9.861380 8.428167 9.774144 10.820069 10.343174 7.459659 9.183317 8.333683 7.640492 2.998284 2.419112 0.000000 4.403932 2.843658 7.875681 3.119813 8.878915 8.010183 9.030026 7.631419 6.814912 2.227629 1.103470 3.221717 2.157742 4.470035 5.757698 5.010054 9.901738 8.556641 7.212514 8.717789 9.917750 9.315293 6.687795 8.468163 7.423526 6.484019 2.419478 3.001207 1.773490 0.000000 2.693016 3.848322 5.116157 2.097997 7.243070 6.417386 6.604732 5.115885 4.646586 4.127142 4.419910 2.703582 3.336748 1.105629 3.230389 2.116352 8.245123 7.495967 6.345918 7.091571 7.071406 7.005870 4.237570 5.465700 5.180214 5.248783 4.833248 4.592940 5.006258 5.217364 0.000000 3.943413 2.530268 5.593682 2.085010 7.667814 7.101748 6.984066 5.946943 4.686284 4.430415 4.075557 3.383284 2.611421 1.105881 3.263539 2.130221 8.739625 7.692701 6.916073 7.954206 7.620017 7.127671 5.174303 6.514775 4.941421 5.185585 5.200133 5.065512 4.582389 4.719406 1.800611 0.000000 1.0558231 0.2112923 0.1955101 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= 186 186 186 186 186 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 8256 NPrTT= 42000 LenC2= 7227 LenP2D= 23588. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.22D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 185 185 185 185 185 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -725.457517775323 -725.553148728567 -0.095630953244 -725.669370006258 -0.116221277691 -725.076007212246 0.593362794013 -725.764685705804 -0.688678493558 -725.808496986305 -0.043811280501 -725.810251543736 -0.001754557431 -725.810330037042 -0.000078493307 -725.810340481783 -0.000010444741 -725.810482012411 -0.000141530627 -725.810481884857 0.000000127553 -725.810482264069 -0.000000379211 -725.810482302322 -0.000000038254 -725.810482320821 -0.000000018499 -725.810482321408 -0.000000000587 -725.810482321567 -0.000000000159 -725.810482321585 -0.000000000018 -725.810482322 17 7.227949434860e+02 -3.768854223799e+03 1.281916304350e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378598. IVT= 131510 IEndB= 131510 NGot= 939524096 MDV= 767739931 LenX= 767739931 LenY= 767702626 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.08459212e-02 -7.19162700e-01 -9.42291411e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 8 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 0.036124637 -0.045304849 0.046350855 -0.004869214 0.072624489 -0.013131824 -0.003468295 0.001161453 -0.015845050 -0.003237040 -0.002476397 -0.003290405 0.008693452 -0.000829846 -0.007482686 -0.001660836 -0.010511384 -0.002613481 0.004203739 0.006264256 0.015614129 -0.000849857 0.002416511 0.015914906 0.015893547 0.007651924 -0.001045779 -0.005495152 -0.009476745 -0.005910113 -0.007768474 -0.002681712 -0.009463097 -0.030347977 0.047933960 -0.037203568 0.008300977 -0.063964685 0.019148997 -0.019512933 0.000898304 0.012946366 0.028894493 0.003680837 -0.016485410 -0.028329153 -0.000506385 0.013276875 0.001939264 0.000279966 0.000316447 -0.000838711 0.000301353 -0.002083047 -0.001098754 -0.000181648 -0.001698064 0.000303316 -0.001291723 0.001215534 0.001074165 -0.001707230 -0.003641199 -0.003517424 0.001495053 0.000875319 0.000492280 0.004589744 0.000508178 -0.000077796 -0.002397717 -0.002999200 -0.001404777 -0.007897579 0.000732386 -0.000404466 -0.000298770 -0.001033974 0.001429302 0.001226968 0.002910068 0.002866432 0.001147078 0.001791159 0.002511143 0.002238401 0.001245461 0.001064294 0.002303010 0.002465723 -0.001975793 0.003205596 -0.009112041 0.001065611 -0.009892233 -0.002273463 0.072624489 0.016100886 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -725.824256452439 -725.824336176865 -0.000079724425 -725.824335193875 0.000000982990 -725.824544871417 -0.000209677542 -725.824543968329 0.000000903088 -725.824545318098 -0.000001349769 -725.824545366089 -0.000000047991 -725.824545385079 -0.000000018990 -725.824545387471 -0.000000002392 -725.824545387605 -0.000000000134 -725.824545387627 -0.000000000022 -725.824545388 11 7.222427577078e+02 -3.756085683287e+03 1.275789187423e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378598. IVT= 131510 IEndB= 131510 NGot= 939524096 MDV= 767739931 LenX= 767739931 LenY= 767702626 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= 18528 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 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 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13254 0.85915 0.97821 0.85406 1.07443 1.24225 1.05593 0.33229 0.37931 0.29752 1.13254 0.85915 0.97804 0.85380 1.14959 1.06447 1.15912 0.39535 0.22579 0.38928 1.15955 0.83071 0.84681 0.75252 0.88248 0.95763 1.12965 0.05059 0.11256 0.34366 1.15930 0.83091 0.83644 0.68453 1.04695 0.98003 1.04049 0.28283 0.06726 0.23680 1.17434 0.81428 0.72663 0.60833 0.89780 0.84900 0.89942 0.19249 0.10718 0.19575 1.17434 0.81427 0.72637 0.60886 0.86826 0.89242 0.88514 0.15130 0.16246 0.16080 1.17437 0.81417 0.73501 0.62704 0.80323 0.91485 0.90164 0.11086 0.19129 0.15681 1.17436 0.81415 0.73370 0.64139 0.94563 0.76862 0.90800 0.21430 0.06551 0.16479 1.17430 0.81419 0.73602 0.64012 0.83500 0.93165 0.88771 0.07300 0.16803 0.15386 1.17422 0.81423 0.72482 0.65282 0.90109 0.90671 0.88629 0.17459 0.13097 0.14472 1.17422 0.81423 0.72488 0.65274 0.92897 0.83969 0.92536 0.20777 0.05244 0.18920 1.17460 0.81412 0.79817 0.24026 0.80577 0.83450 0.82559 0.11324 0.09797 0.10328 1.17461 0.81412 0.79861 0.23869 0.78212 0.89586 0.78678 0.13549 0.04848 0.13741 1.17423 0.81430 0.73281 0.68320 0.84499 0.91821 0.91126 0.06743 0.15462 0.15140 1.17453 0.81378 0.75105 0.33057 0.93435 0.79577 0.80399 0.03775 0.20612 0.16105 1.17445 0.81385 0.74465 0.30520 0.92354 0.81539 0.82126 -0.03072 0.18578 0.19180 0.51450 0.26349 0.51662 0.25533 0.51628 0.25728 0.51492 0.26330 0.51659 0.26061 0.51676 0.25840 0.51382 0.23652 0.51703 0.25663 0.50968 0.24633 0.50785 0.27392 0.50677 0.22888 0.50684 0.22894 0.50681 0.22847 0.50660 0.22835 0.50270 0.22962 0.50106 0.23527 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 O O 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 -0.205688 -0.207132 -0.066150 -0.165543 -0.465214 -0.444221 -0.429270 -0.430453 -0.413882 -0.510478 -0.509500 0.192483 0.187826 -0.452445 -0.008964 0.054789 0.222010 0.228057 0.226444 0.221771 0.222799 0.224848 0.249657 0.226346 0.243985 0.218233 0.264354 0.264223 0.264717 0.265052 0.267677 0.263671 0.00000 -1.08341310e-01 -7.53368472e-01 -8.62837548e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2754 -1.9149 -2.1931 2.9244 -77.0676 -101.5239 -96.2583 9.0322 -2.7952 7.8617 14.5490 -9.9073 -4.6417 9.0322 -2.7952 7.8617 -34.5716 2.4409 14.9555 15.4444 -49.9667 -0.9492 -15.5532 -1.5830 6.0868 -38.6508 -5546.4941 -983.4757 -490.2526 196.7007 -137.1039 58.0178 45.2117 -148.8697 21.6337 -1193.5926 -1095.9489 -267.1119 47.4207 -73.3399 3.6396 0 -725.8245454 9.615E-9 2.426E-5 10.8168131,-7.3658084,-3.4510047,6.7152046,-2.078138,5.8449867 C01 [X(C12H16N2O2)] -0.1083413 -0.7533685 -0.8628375 @ -0.000033291 0.000030521 -0.000032911 0.000008265 -0.000052893 0.000012802 -0.000017334 0.000043531 0.000075765 -0.000008810 -0.000002183 -0.000012949 -0.000018022 -0.000017724 0.000014467 0.000006474 0.000013971 -0.000040274 0.000081203 0.000006032 -0.000050618 -0.000024023 -0.000079452 0.000042590 -0.000043830 0.000021179 -0.000054954 -0.000020177 0.000005670 0.000027873 0.000017254 0.000005688 -0.000008637 0.000042860 -0.000045214 0.000033852 -0.000015817 0.000062953 -0.000019570 0.000020865 0.000019531 0.000003641 0.000023184 -0.000004045 -0.000008980 -0.000020280 -0.000008800 0.000007651 0.000001804 0.000019126 0.000001069 -0.000008703 0.000006448 -0.000005782 0.000002346 -0.000001427 0.000004082 -0.000005470 0.000004510 0.000018001 -0.000007258 -0.000016638 0.000009424 -0.000011782 -0.000004801 0.000007133 0.000007722 0.000005895 -0.000017312 0.000010769 0.000005112 -0.000006686 0.000006624 0.000002980 -0.000000762 0.000008664 -0.000004962 0.000011045 0.000007115 0.000003083 -0.000007655 0.000004385 -0.000007759 -0.000010551 -0.000001148 -0.000000403 0.000004532 -0.000007035 -0.000002698 -0.000000709 -0.000003138 -0.000003943 -0.000002250 -0.000003416 -0.000003288 0.000006673 204.1405999999999 AuxInfo=1/0/N:5,6,15,16,10,11,7,8,9,14,12,13,3,4,1,2/E:(1,2)(5,6)(7,8)(11,12)(15,16)/CRV:3.2,4.2,11.3,12.3,15.1,16.1/rA:32O1O1NNCCCCCCCC3C3CC2C2HHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s3s6;s3;;s10;s1s4s10;s2s4s11;s4;s9;s14s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000199231 EM64L-G09RevD.01 2-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C12H16N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 204.1405999999999 0 1 AuxInfo=1/0/N:5,6,15,16,10,11,7,8,9,14,12,13,3,4,1,2/E:(1,2)(5,6)(7,8)(11,12)(15,16)/CRV:3.2,4.2,11.3,12.3,15.1,16.1/rA:32O1O1NNCCCCCCCC3C3CC2C2HHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s3s6;s3;;s10;s1s4s10;s2s4s11;s4;s9;s14s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29289.inp" -scrdir="/scratch/" chk=000199231-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000199231 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 16 16 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 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000157 0.000047 0.096722 0.030528 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.514774e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1032.2292019838 192 448 192 59 59 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 32 32 32 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 0 204.1405999999999 AuxInfo=1/0/N:5,6,15,16,10,11,7,8,9,14,12,13,3,4,1,2/E:(1,2)(5,6)(7,8)(11,12)(15,16)/CRV:3.2,4.2,11.3,12.3,15.1,16.1/rA:32O1O1NNCCCCCCCC3C3CC2C2HHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s3s6;s3;;s10;s1s4s10;s2s4s11;s4;s9;s14s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.687360 0.000000 5.710147 7.142663 0.000000 2.362240 2.363290 5.805995 0.000000 7.180643 8.737902 2.453850 7.486329 0.000000 5.923670 8.146422 2.465177 6.593787 1.565456 0.000000 7.092006 8.400635 1.493804 7.203422 1.567258 2.467884 0.000000 5.017272 7.367536 1.494764 5.674704 2.481985 1.572959 2.340381 0.000000 5.432085 5.946478 1.496803 4.973162 3.146989 3.201530 2.473908 2.498896 0.000000 2.506848 3.679618 7.318161 2.381494 8.504739 7.357718 8.610536 6.779648 6.609974 0.000000 3.679845 2.506497 7.719381 2.381722 8.969058 8.025164 8.987421 7.451950 6.751204 1.548222 0.000000 1.252481 3.561518 6.086755 1.416063 7.546368 6.415320 7.464178 5.598997 5.497896 1.533826 2.454389 0.000000 3.561342 1.252697 6.808243 1.416803 8.334944 7.547391 8.121334 6.786995 5.759992 2.454043 1.533424 2.371230 0.000000 2.943594 2.940904 4.948536 1.480129 6.957679 6.234403 6.391168 5.082080 4.177602 3.812236 3.811356 2.548604 2.546966 0.000000 4.269113 4.684323 2.472468 3.579876 4.418664 4.049986 3.793605 3.033477 1.472617 5.428829 5.538015 4.232481 4.448342 2.705020 0.000000 3.471093 3.732333 3.568354 2.469513 5.556314 4.982580 4.969058 3.875504 2.704917 4.551400 4.617294 3.291854 3.432841 1.473126 1.232502 0.000000 8.096249 9.837866 3.368066 8.543233 1.103958 2.232891 2.224552 3.286338 4.211890 9.479975 10.005140 8.534900 9.414165 8.015006 5.494261 6.626183 0.000000 7.435474 8.486950 2.991042 7.483103 1.105172 2.214310 2.214745 3.202642 3.167380 8.454941 8.771303 7.629682 8.164763 7.052538 4.479824 5.631783 1.779923 0.000000 5.584541 7.632517 3.073225 6.169848 2.217630 1.104391 3.258336 2.226362 3.333918 6.699944 7.332582 5.937327 6.995038 6.035631 4.013101 4.847155 2.945864 2.358916 0.000000 6.338351 9.030829 3.338167 7.325545 2.225423 1.104061 3.205122 2.220675 4.256806 7.885975 8.705839 6.973518 8.339604 7.025515 5.021239 5.867122 2.397181 2.989790 1.778106 0.000000 7.589292 9.236078 2.114201 7.902769 2.202544 2.962853 1.106434 2.712679 3.386863 9.323901 9.799153 8.098542 8.921283 7.010460 4.559203 5.657907 2.411939 3.077327 3.946303 3.383089 0.000000 7.763349 8.480731 2.152186 7.565233 2.250976 3.415659 1.103810 3.319171 2.607435 9.119432 9.324413 8.001223 8.360601 6.685320 4.021175 5.234373 2.812309 2.460076 4.039278 4.217316 1.786161 0.000000 3.920399 6.521383 2.145079 4.682148 3.394556 2.255098 3.306797 1.102382 2.622248 5.709908 6.444901 4.514198 5.840270 4.219559 2.604852 3.166897 4.268167 3.917269 2.448461 2.857875 3.765046 4.170154 0.000000 5.379430 8.150055 2.115782 6.311510 3.044590 2.209856 2.744779 1.105829 3.398979 7.401327 8.192559 6.143341 7.529548 5.638059 3.840287 4.562013 3.571352 3.970043 3.060566 2.380565 2.659231 3.790377 1.783067 0.000000 6.337917 6.232550 2.109767 5.597404 3.629075 4.063409 2.682440 3.425815 1.107021 7.414705 7.381840 6.312582 6.258429 4.662647 2.111037 3.243833 4.603861 3.539417 4.268685 5.110157 3.549377 2.357315 3.675956 4.200595 0.000000 5.623589 5.991931 2.194144 5.147184 2.882932 2.959251 2.767452 2.799922 1.120152 6.488630 6.592477 5.581848 5.771397 4.643635 2.106056 3.219590 3.971863 2.571596 2.780183 4.061590 3.825256 2.880619 2.894220 3.852854 1.784771 0.000000 2.842652 4.410662 7.260308 3.124500 8.141364 6.944228 8.444535 6.586879 6.602927 1.103358 2.228105 2.159308 3.226932 4.476887 5.600485 4.921999 9.065885 8.051294 6.183747 7.405848 9.181625 9.000532 5.554246 7.248016 7.482316 6.326116 0.000000 2.834078 4.396436 8.166625 3.128800 9.401675 8.177447 9.492273 7.547471 7.557830 1.103336 2.227049 2.159882 3.222041 4.488429 6.336805 5.394537 10.348354 9.419514 7.560743 8.618085 10.140351 10.051579 6.454375 8.063131 8.376617 7.499089 1.773659 0.000000 4.404268 2.831278 8.727104 3.133850 10.054016 9.106268 10.025127 8.482045 7.752667 2.228323 1.103272 3.228358 2.160182 4.492566 6.485781 5.485231 11.094567 9.861379 8.428167 9.774144 10.820069 10.343174 7.459659 9.183318 8.333683 7.640492 2.998284 2.419113 0.000000 4.403932 2.843658 7.875680 3.119813 8.878915 8.010182 9.030027 7.631418 6.814913 2.227629 1.103470 3.221717 2.157742 4.470035 5.757698 5.010055 9.901738 8.556641 7.212514 8.717789 9.917750 9.315293 6.687795 8.468163 7.423526 6.484019 2.419478 3.001207 1.773490 0.000000 2.693016 3.848322 5.116156 2.097997 7.243070 6.417385 6.604732 5.115884 4.646586 4.127142 4.419910 2.703582 3.336747 1.105629 3.230389 2.116352 8.245123 7.495966 6.345918 7.091571 7.071406 7.005870 4.237569 5.465701 5.180214 5.248782 4.833248 4.592940 5.006258 5.217364 0.000000 3.943413 2.530268 5.593682 2.085010 7.667814 7.101749 6.984067 5.946942 4.686285 4.430415 4.075556 3.383284 2.611421 1.105882 3.263539 2.130222 8.739625 7.692701 6.916074 7.954207 7.620018 7.127672 5.174303 6.514776 4.941421 5.185585 5.200133 5.065512 4.582389 4.719406 1.800611 0.000000 C12H16N2O2 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 0 204.1405999999999 AuxInfo=1/0/N:5,6,15,16,10,11,7,8,9,14,12,13,3,4,1,2/E:(1,2)(5,6)(7,8)(11,12)(15,16)/CRV:3.2,4.2,11.3,12.3,15.1,16.1/rA:32O1O1NNCCCCCCCC3C3CC2C2HHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s3s6;s3;;s10;s1s4s10;s2s4s11;s4;s9;s14s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0558231 0.2112923 0.1955101 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= 8256 NPrTT= 42000 LenC2= 7227 LenP2D= 23588. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.22D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 185 185 185 185 185 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -725.472235796824 -725.553714509351 -0.081478712527 -725.682181393084 -0.128466883733 -724.999163041149 0.683018351935 -725.775812324383 -0.776649283234 -725.822346680810 -0.046534356427 -725.824227484378 -0.001880803568 -725.824320477367 -0.000092992988 -725.824333961785 -0.000013484419 -725.824492961611 -0.000158999826 -725.824492586856 0.000000374755 -725.824493245369 -0.000000658513 -725.824493287582 -0.000000042213 -725.824493313240 -0.000000025658 -725.824493314220 -0.000000000980 -725.824493314488 -0.000000000268 -725.824493314471 0.000000000017 -725.824493314 17 7.222430195256e+02 -3.756086085848e+03 1.275789371024e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378918. IVT= 131830 IEndB= 131830 NGot= 939524096 MDV= 767739611 LenX= 767739611 LenY= 767702306 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= 18528 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175256562. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 7.93D-15 1.01D-09 XBig12= 2.05D+02 7.33D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 7.93D-15 1.01D-09 XBig12= 1.23D+02 2.27D+00. 96 vectors produced by pass 2 Test12= 7.93D-15 1.01D-09 XBig12= 4.71D-01 9.62D-02. 96 vectors produced by pass 3 Test12= 7.93D-15 1.01D-09 XBig12= 1.52D-04 1.95D-03. 57 vectors produced by pass 4 Test12= 7.93D-15 1.01D-09 XBig12= 1.30D-08 9.37D-06. 5 vectors produced by pass 5 Test12= 7.93D-15 1.01D-09 XBig12= 5.46D-13 7.26D-08. 2 vectors produced by pass 6 Test12= 7.93D-15 1.01D-09 XBig12= 2.26D-16 1.34D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 448 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 178.734 2.408 137.156 -3.307 -5.219 113.206 272.470 18.690 252.473 -6.185 -31.150 198.963 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1640.200S Thu Nov 2 18:37:37 2017 -18.76731 -18.76662 -14.06702 -13.98807 -10.02866 -10.02795 -9.97127 -9.94432 -9.93445 -9.93417 -9.91494 -9.91151 -9.90942 -9.90764 -9.89252 -9.89015 -0.98948 -0.97023 -0.88879 -0.84617 -0.76448 -0.71690 -0.69386 -0.66026 -0.64627 -0.64412 -0.61607 -0.57667 -0.52763 -0.51756 -0.51319 -0.47327 -0.44920 -0.43871 -0.43287 -0.42804 -0.42676 -0.41886 -0.39760 -0.38496 -0.38270 -0.37962 -0.37409 -0.36654 -0.36529 -0.36294 -0.35652 -0.32205 -0.31346 -0.31224 -0.29990 -0.29499 -0.27563 -0.25649 -0.24641 -0.23370 -0.22947 -0.22087 -0.16451 -0.07520 -0.03016 0.00215 0.00609 0.06889 0.07187 0.08579 0.08787 0.09567 0.09790 0.10328 0.11517 0.11889 0.12497 0.12904 0.13351 0.13435 0.13713 0.14759 0.15103 0.16424 0.17460 0.17711 0.18093 0.19159 0.19530 0.20852 0.21167 0.21731 0.22787 0.23526 0.23667 0.23976 0.24297 0.25225 0.25633 0.26357 0.26844 0.27509 0.28347 0.28800 0.30058 0.30571 0.31268 0.31277 0.32856 0.33464 0.34844 0.35103 0.35378 0.35718 0.36997 0.37550 0.38980 0.39597 0.39923 0.40910 0.42158 0.42325 0.43745 0.45132 0.46398 0.48398 0.49477 0.49845 0.50849 0.52252 0.53225 0.55077 0.57987 0.59207 0.60390 0.62989 0.63446 0.67737 0.69214 0.70399 0.74857 0.75635 0.78446 0.80370 0.82360 0.85675 0.87562 0.88450 0.89029 0.89811 0.91169 0.92498 0.92806 0.93712 0.95554 0.97845 1.00769 1.01841 1.02944 1.03220 1.05645 1.07021 1.07864 1.10835 1.11454 1.14012 1.15531 1.16608 1.17523 1.21526 1.23509 1.25869 1.28866 1.35897 1.38598 1.41752 1.49908 1.51119 1.64447 1.66913 22.33047 22.37839 22.43431 22.49575 22.55737 22.57087 22.59715 22.62285 22.63642 22.64938 22.67886 22.86166 31.45962 31.53557 41.52171 41.53090 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 O O 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 -0.205630 -0.207112 -0.066131 -0.165629 -0.464996 -0.444203 -0.429384 -0.430512 -0.413871 -0.510511 -0.509424 0.192421 0.187883 -0.452456 -0.008986 0.054867 0.221969 0.227990 0.226427 0.221754 0.222820 0.224850 0.249660 0.226363 0.243974 0.218214 0.264359 0.264228 0.264683 0.265025 0.267693 0.263665 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 O O N N C C C C C C C C C C C C -0.205630 -0.207112 -0.066131 -0.165629 -0.015036 0.003978 0.018286 0.045512 0.048317 0.018076 0.020284 0.192421 0.187883 0.078902 -0.008986 0.054867 0.00000 -1.55942994e-01 6.88328639e-01 9.08750585e-01 1.78734198e+02 2.40791853e+00 1.37156358e+02 -3.30701249e+00 -5.21921945e+00 1.13205935e+02 -13.2854 -0.0009 -0.0004 -0.0004 0.9641 4.2633 11.2691 16.4523 33.1486 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.7070 15.8148 32.6646 58.0649 64.7893 78.8274 86.9802 111.4347 139.5107 200.3671 237.0271 256.9698 285.8204 347.2824 354.1467 366.5104 442.9104 489.8472 539.4519 542.9627 565.1698 610.4596 633.1057 638.1181 653.2382 722.7433 754.5035 792.6604 825.1729 829.4078 842.2406 873.3392 877.0832 905.5428 931.4586 968.8893 1004.9805 1010.5798 1010.7326 1041.1321 1043.2774 1050.3471 1066.4924 1104.5900 1142.4272 1166.4298 1169.3655 1173.4991 1187.0434 1207.5533 1217.3065 1235.5971 1244.1317 1249.0015 1282.1297 1289.0562 1297.7162 1307.2379 1315.6812 1318.6105 1328.8378 1351.3753 1369.8813 1433.7738 1439.1742 1454.6975 1455.5864 1465.2072 1472.1365 1474.0214 1489.7120 1635.3312 1698.8027 2291.9529 2848.0504 2993.9286 3000.8447 3001.9735 3004.8515 3009.0072 3018.2552 3027.1864 3036.7965 3054.3265 3061.6553 3069.2591 3078.9456 3079.8401 3091.3977 3097.5758 4.6655 6.0202 3.3414 2.1852 3.7589 2.6488 1.8846 6.8428 3.4370 4.1417 5.6103 2.2248 3.2781 5.5959 4.0393 2.2296 5.2500 4.9347 4.0958 3.5131 3.1987 4.7488 2.5885 2.9089 6.0364 5.1210 2.0051 3.3116 1.6000 1.7921 2.1419 3.5310 2.2756 2.5803 1.6955 1.8244 2.7444 2.2016 2.7441 2.2962 3.1136 4.8561 2.2816 2.5485 1.2239 2.3519 1.7752 2.1292 1.2027 1.1121 1.1630 1.2254 1.3614 1.7459 1.3266 1.5145 1.2428 1.3932 1.4098 1.5630 2.1670 1.4164 1.7671 1.0998 1.0753 1.0810 1.0955 1.0819 1.0791 1.0865 1.0932 12.3453 11.6283 11.7562 1.0699 1.0628 1.0610 1.0651 1.0579 1.0846 1.0648 1.0594 1.0635 1.1008 1.1028 1.1018 1.1027 1.1033 1.1048 1.1016 0.0002 0.0009 0.0021 0.0043 0.0093 0.0097 0.0084 0.0501 0.0394 0.0980 0.1857 0.0866 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