Gaussian 09 GINC-KIMIK2027 CBGUSER 000272066 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 298.2301999999998 0 1 AuxInfo=1/0/N:24,16,17,14,11,13,10,12,22,23,19,20,21,18,5,7,6,8,4,9,15,3,1,2/E:(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1,24.1/rA:39O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s1s6s7;s6;s5;s8;s7;s10s12;s2s3s8;s11;s13s16;s3;s18;s18;;s19s21;s20s21;s21;s10;s11;s12;s13;s14;s16;s17;s3;s19;s20;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9114.inp" -scrdir="/scratch/" chk=000272066.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 000272066 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14 16 16 17 18 18 19 19 20 20 21 21 21 22 23 24 24 24 9 15 15 18 32 5 6 8 7 11 9 10 9 13 12 15 14 25 16 26 14 27 17 28 29 17 30 31 19 20 22 33 23 34 22 23 24 35 36 37 38 39 1.2025 1.2135 1.4073 1.4349 1.0235 1.4806 1.4307 1.3845 1.4309 1.3817 1.5068 1.3792 1.5044 1.3789 1.4157 1.5001 1.4132 1.0919 1.4137 1.0901 1.3888 1.0926 1.4133 1.0908 1.0901 1.3902 1.0913 1.0898 1.4056 1.4095 1.3936 1.0955 1.3944 1.0874 1.4046 1.4034 1.4939 1.0899 1.0892 1.0997 1.0974 1.0994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 15 15 18 5 5 6 4 4 7 4 4 9 5 5 9 4 4 12 1 1 6 6 6 14 5 5 16 8 8 14 7 7 17 10 10 12 2 2 3 11 11 17 13 13 16 3 3 19 18 18 22 18 18 23 22 22 23 19 19 21 20 20 21 21 21 21 37 37 38 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 18 32 32 6 8 8 7 11 11 9 10 10 9 13 13 12 15 15 6 7 7 14 25 25 16 26 26 14 27 27 17 28 28 12 29 29 3 8 8 17 30 30 16 31 31 19 20 20 22 33 33 23 34 34 23 24 24 21 35 35 21 36 36 37 38 39 38 39 39 126.0987 118.2533 115.6476 108.4288 131.91 119.661 108.2684 131.3288 120.399 109.3028 121.5117 129.1854 109.4654 121.2486 129.2831 118.891 122.095 118.9828 127.4363 128.0351 104.5282 118.3431 120.9268 120.73 118.2175 121.9019 119.877 120.899 118.9482 120.1516 118.1674 121.0571 120.7753 120.6807 119.2512 120.0676 123.5612 124.141 112.2977 121.2574 118.7597 119.9827 120.7073 119.1536 120.1385 122.4562 117.3949 120.1489 119.4724 120.4979 120.0296 119.6234 120.8516 119.5251 119.1479 120.0031 120.8489 120.93 119.2606 119.8094 120.6774 119.3477 119.9749 111.162 112.8117 111.3293 107.0133 107.2221 107.0026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 32 32 15 15 32 32 6 6 8 8 5 5 8 8 5 5 6 6 4 4 11 11 4 4 7 7 4 4 10 10 4 4 9 9 5 5 13 13 5 5 9 9 4 4 15 15 4 4 12 12 6 6 25 25 5 5 26 26 8 8 27 27 7 7 28 28 11 11 30 30 3 3 20 20 3 3 19 19 18 18 33 33 18 18 34 34 23 23 24 24 22 22 24 24 22 22 22 23 23 23 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 15 15 15 15 18 18 18 18 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 11 11 11 11 9 9 9 9 10 10 10 10 9 9 9 9 13 13 13 13 12 12 12 12 15 15 15 15 14 14 14 14 16 16 16 16 14 14 14 14 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 24 24 24 24 24 24 2 8 2 8 19 20 19 20 7 11 7 11 9 10 9 10 12 15 12 15 9 13 9 13 16 26 16 26 1 7 1 7 14 25 14 25 1 6 1 6 17 28 17 28 14 27 14 27 2 3 2 3 12 29 12 29 17 30 17 30 10 29 10 29 16 31 16 31 13 31 13 31 22 33 22 33 23 34 23 34 21 35 21 35 21 36 21 36 19 35 19 35 20 36 20 36 37 38 39 37 38 39 0.3123 -179.6341 -179.4376 0.616 1.4854 -178.5131 -178.759 1.2424 -0.7965 178.4747 179.0464 -1.6824 0.8016 -179.0594 -179.0639 1.0751 178.7571 0.8094 -1.4144 -179.362 0.4764 179.9132 -178.8891 0.5477 -179.7506 -0.438 -0.5529 178.7596 179.2881 -0.5007 -0.8648 179.3464 -0.1979 179.6933 179.9714 -0.1374 -179.7843 0.0028 0.8378 -179.3752 -0.1191 -179.96 179.1948 -0.646 0.9389 -178.684 178.9513 -0.6715 92.6972 -87.3567 -85.2486 94.6974 -0.2991 179.4523 179.8095 -0.4391 0.1576 179.9821 -179.1693 0.6552 -0.0679 -179.8173 179.5504 -0.199 -0.2801 179.9881 179.5612 -0.1706 0.2665 179.9957 -179.5559 0.1733 -179.9843 0.1316 0.0142 -179.8699 179.9929 -0.0163 -0.0057 179.9851 -0.0007 -179.9444 179.8839 -0.0598 -0.0165 179.9662 179.9926 -0.0247 -0.021 179.9224 -179.9095 0.0338 0.0296 -179.953 179.9172 -0.0654 61.8444 -177.9441 -57.627 -118.0422 2.1693 122.4864 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 223 234 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15225 NPrTT= 79155 LenC2= 12847 LenP2D= 40672. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 2.11D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 223 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00505 0.00827 0.00909 0.01233 0.01422 0.01479 0.01542 0.01604 0.01645 0.01682 0.01766 0.01772 0.01831 0.01914 0.02005 0.02009 0.02010 0.02051 0.02059 0.02068 0.02076 0.02087 0.02088 0.02099 0.02114 0.02115 0.02122 0.02142 0.02184 0.02201 0.02223 0.02966 0.03733 0.04845 0.07169 0.07234 0.13931 0.15337 0.15857 0.15994 0.15998 0.15998 0.16000 0.16000 0.16001 0.16001 0.16005 0.16011 0.16029 0.16048 0.16081 0.21172 0.21977 0.22002 0.22140 0.22533 0.22895 0.23160 0.23493 0.24019 0.24537 0.24707 0.24922 0.24946 0.24995 0.25013 0.25095 0.27952 0.30916 0.31353 0.31921 0.33356 0.33484 0.33722 0.33778 0.33964 0.34500 0.34599 0.34635 0.34670 0.34711 0.34728 0.34816 0.34864 0.34879 0.35020 0.35383 0.36047 0.36685 0.39163 0.40844 0.41005 0.41147 0.41344 0.41966 0.42706 0.43586 0.43795 0.44300 0.44966 0.45426 0.46006 0.46325 0.46978 0.47382 0.48431 0.48676 0.53144 0.53723 0.78817 0.99504 RFO step: Lambda=-3.45078500D-08. 1 2 0.00032590 0.00000010 0.00000010 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 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 2.38543 2.39919 2.63269 2.69489 1.93477 2.83973 2.70663 2.67751 2.70330 2.66477 2.83854 2.64664 2.83369 2.65031 2.69845 2.85778 2.68019 2.06901 2.68602 2.06519 2.66297 2.06911 2.67923 2.06931 2.06841 2.67337 2.07041 2.06928 2.68549 2.68298 2.66307 2.06219 2.66344 2.07508 2.68245 2.67943 2.86984 2.07317 2.07177 2.09104 2.08545 2.09032 2.25049 2.02094 2.01175 1.87865 2.33216 2.07177 1.88833 2.31754 2.07606 1.91159 2.14306 2.22846 1.90867 2.13517 2.23861 2.06437 2.19993 2.01883 2.22057 2.22673 1.83587 2.06353 2.09286 2.12666 2.07525 2.12623 2.08149 2.12943 2.05154 2.10221 2.06634 2.09366 2.12311 2.09197 2.10115 2.09006 2.16543 2.12010 1.99596 2.12046 2.07630 2.08640 2.09253 2.09842 2.09213 2.15142 2.04843 2.08333 2.08184 2.08385 2.11749 2.10014 2.09345 2.08959 2.05275 2.11175 2.11867 2.13286 2.07064 2.07968 2.11545 2.08126 2.08647 1.94256 1.94673 1.94426 1.87870 1.86730 1.88064 -0.08010 3.12337 3.05667 -0.02304 0.00775 -3.12871 -3.12904 0.01768 -0.04981 3.03563 3.13117 -0.06657 0.05549 -3.07399 -3.11862 0.03509 3.02798 -0.10132 -0.07081 3.08307 0.02452 3.12815 -3.06998 0.03364 -3.10905 0.01037 -0.02842 3.09099 3.10632 -0.04028 -0.04814 3.08845 0.01693 3.14136 -3.11023 0.01420 -3.13808 0.00854 0.04437 -3.09219 -0.01192 -3.14046 3.08405 -0.04450 0.05836 -3.08403 -3.09426 0.04653 2.38106 -0.82064 -0.74853 2.33296 -0.03114 3.11604 3.12796 -0.00804 0.00308 3.13876 -3.11691 0.01877 -0.00644 3.12960 3.13597 -0.01117 -0.01421 -3.14025 3.11410 -0.01193 0.01882 -3.13828 -3.11683 0.00926 -3.13491 0.01044 0.00146 -3.13638 3.13689 -0.00504 0.00021 3.14147 -0.00283 3.14128 3.13493 -0.00415 -0.00060 3.14036 3.14133 -0.00090 0.00242 3.14149 -3.13484 0.00423 -0.00068 3.14155 3.13656 -0.00439 1.08960 -3.09503 -0.99283 -2.04750 0.05106 2.15326 0.00000 -0.00008 0.00001 -0.00002 0.00000 -0.00002 0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -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 0.00000 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 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0.00097 0.00101 2.38543 2.39910 2.63273 2.69484 1.93478 2.83971 2.70667 2.67749 2.70331 2.66478 2.83852 2.64663 2.83365 2.65031 2.69842 2.85772 2.68019 2.06900 2.68599 2.06518 2.66295 2.06910 2.67922 2.06930 2.06841 2.67337 2.07041 2.06928 2.68547 2.68299 2.66308 2.06219 2.66342 2.07507 2.68241 2.67944 2.86985 2.07316 2.07176 2.09104 2.08543 2.09030 2.25044 2.02096 2.01178 1.87865 2.33211 2.07181 1.88832 2.31751 2.07610 1.91156 2.14299 2.22855 1.90866 2.13513 2.23865 2.06437 2.19993 2.01882 2.22056 2.22671 1.83590 2.06355 2.09292 2.12659 2.07524 2.12618 2.08156 2.12939 2.05158 2.10221 2.06633 2.09369 2.12308 2.09201 2.10110 2.09007 2.16544 2.12008 1.99596 2.12045 2.07636 2.08637 2.09257 2.09841 2.09210 2.15142 2.04846 2.08330 2.08187 2.08387 2.11745 2.10014 2.09343 2.08962 2.05275 2.11178 2.11865 2.13285 2.07061 2.07972 2.11546 2.08126 2.08647 1.94251 1.94675 1.94428 1.87869 1.86731 1.88066 -0.08027 3.12331 3.05648 -0.02312 0.00733 -3.12927 -3.12944 0.01714 -0.05005 3.03547 3.13117 -0.06650 0.05569 -3.07381 -3.11861 0.03508 3.02764 -0.10150 -0.07089 3.08315 0.02472 3.12826 -3.06986 0.03369 -3.10914 0.01041 -0.02842 3.09112 3.10593 -0.04036 -0.04851 3.08838 0.01699 3.14143 -3.11020 0.01424 -3.13785 0.00847 0.04470 -3.09217 -0.01199 -3.14044 3.08387 -0.04458 0.05849 -3.08396 -3.09428 0.04646 2.38155 -0.82024 -0.74787 2.33352 -0.03115 3.11601 3.12795 -0.00808 0.00308 3.13874 -3.11704 0.01863 -0.00653 3.12953 3.13594 -0.01118 -0.01414 -3.14018 3.11407 -0.01197 0.01879 -3.13830 -3.11685 0.00924 -3.13503 0.01033 0.00148 -3.13635 3.13704 -0.00500 0.00023 3.14138 -0.00287 3.14120 3.13489 -0.00423 -0.00066 3.14029 3.14138 -0.00086 0.00242 3.14153 -3.13475 0.00437 -0.00063 -3.14157 3.13652 -0.00443 1.09051 -3.09416 -0.99192 -2.04649 0.05203 2.15427 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000009 0.001498 0.000326 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.686298e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14 16 16 17 18 18 19 19 20 20 21 21 21 22 23 24 24 24 9 15 15 18 32 5 6 8 7 11 9 10 9 13 12 15 14 25 16 26 14 27 17 28 29 17 30 31 19 20 22 33 23 34 22 23 24 35 36 37 38 39 1.2623 1.2696 1.3932 1.4261 1.0238 1.5027 1.4323 1.4169 1.4305 1.4101 1.5021 1.4005 1.4995 1.4025 1.428 1.5123 1.4183 1.0949 1.4214 1.0928 1.4092 1.0949 1.4178 1.095 1.0946 1.4147 1.0956 1.095 1.4211 1.4198 1.4092 1.0913 1.4094 1.0981 1.4195 1.4179 1.5187 1.0971 1.0963 1.1065 1.1036 1.1062 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 15 15 18 5 5 6 4 4 7 4 4 9 5 5 9 4 4 12 1 1 6 6 6 14 5 5 16 8 8 14 7 7 17 10 10 12 2 2 3 11 11 17 13 13 16 3 3 19 18 18 22 18 18 23 22 22 23 19 19 21 20 20 21 21 21 21 37 37 38 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 18 32 32 6 8 8 7 11 11 9 10 10 9 13 13 12 15 15 6 7 7 14 25 25 16 26 26 14 27 27 17 28 28 12 29 29 3 8 8 17 30 30 16 31 31 19 20 20 22 33 33 23 34 34 23 24 24 21 35 35 21 36 36 37 38 39 38 39 39 128.9435 115.7914 115.2645 107.6387 133.6227 118.7036 108.1931 132.7852 118.9497 109.5263 122.7883 127.6812 109.3587 122.3364 128.263 118.2795 126.0469 115.6702 127.2293 127.5822 105.1879 118.2317 119.9121 121.8486 118.9033 121.824 119.2607 122.0075 117.5449 120.4476 118.3924 119.9579 121.6454 119.861 120.3868 119.7514 124.07 121.4728 114.3601 121.4936 118.9635 119.542 119.8931 120.2306 119.8703 123.2672 117.3664 119.3658 119.2807 119.3956 121.3234 120.3291 119.9461 119.7248 117.614 120.9945 121.391 122.204 118.6389 119.157 121.2062 119.2476 119.5462 111.3006 111.5395 111.3977 107.6418 106.9887 107.7529 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 18 18 32 32 15 15 32 32 6 6 8 8 5 5 8 8 5 5 6 6 4 4 11 11 4 4 7 7 4 4 10 10 4 4 9 9 5 5 13 13 5 5 9 9 4 4 15 15 4 4 12 12 6 6 25 25 5 5 26 26 8 8 27 27 7 7 28 28 11 11 30 30 3 3 20 20 3 3 19 19 18 18 33 33 18 18 34 34 23 23 24 24 22 22 24 24 22 22 22 23 23 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 15 15 15 15 18 18 18 18 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 11 11 11 11 9 9 9 9 10 10 10 10 9 9 9 9 13 13 13 13 12 12 12 12 15 15 15 15 14 14 14 14 16 16 16 16 14 14 14 14 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 24 24 24 24 24 2 8 2 8 19 20 19 20 7 11 7 11 9 10 9 10 12 15 12 15 9 13 9 13 16 26 16 26 1 7 1 7 14 25 14 25 1 6 1 6 17 28 17 28 14 27 14 27 2 3 2 3 12 29 12 29 17 30 17 30 10 29 10 29 16 31 16 31 13 31 13 31 22 33 22 33 23 34 23 34 21 35 21 35 21 36 21 36 19 35 19 35 20 36 20 36 37 38 39 37 38 -4.5897 178.9561 175.134 -1.3202 0.4442 -179.2622 -179.2807 1.0129 -2.8538 173.9289 179.4031 -3.8141 3.1791 -176.1269 -178.6835 2.0106 173.4904 -5.8052 -4.0573 176.647 1.4051 179.2298 -175.897 1.9277 -178.1353 0.5939 -1.6285 177.1007 177.9789 -2.3078 -2.7584 176.955 0.9703 179.9868 -178.2032 0.8134 -179.7986 0.4894 2.5424 -177.1696 -0.6829 -179.9354 176.7029 -2.5495 3.3438 -176.7021 -177.2881 2.6661 136.4244 -47.0192 -42.8874 133.669 -1.7843 178.5359 179.2192 -0.4606 0.1764 179.8375 -178.5859 1.0752 -0.3692 179.3127 179.678 -0.6402 -0.8143 -179.9229 178.4249 -0.6837 1.0781 -179.8101 -178.581 0.5308 -179.6173 0.598 0.0835 -179.7012 179.7303 -0.2887 0.0121 179.9931 -0.1624 179.9818 179.6181 -0.2377 -0.0342 179.9293 179.9848 -0.0517 0.1389 179.9939 -179.613 0.2421 -0.039 -180.0025 179.7118 -0.2516 62.4294 -177.332 -56.8851 -117.313 2.9256 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298.2301999999998 AuxInfo=1/0/N:24,16,17,14,11,13,10,12,22,23,19,20,21,18,5,7,6,8,4,9,15,3,1,2/E:(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1,24.1/rA:39O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s1s6s7;s6;s5;s8;s7;s10s12;s2s3s8;s11;s13s16;s3;s18;s18;;s19s21;s20s21;s21;s10;s11;s12;s13;s14;s16;s17;s3;s19;s20;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.790744 0.000000 6.658230 2.311139 0.000000 3.558236 3.317012 3.255951 0.000000 3.561273 3.784113 3.696074 1.480559 0.000000 2.432976 4.605569 4.523967 1.430668 2.361799 0.000000 2.436936 5.156355 5.034072 2.359563 1.430852 2.381434 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13244 0.85919 0.97639 0.83448 1.08950 1.34820 0.96751 0.19546 0.38724 0.31856 1.13243 0.85922 0.97092 0.84580 1.27864 1.04465 1.09311 0.39277 0.36728 0.21075 1.15918 0.83103 0.82418 0.76328 0.98438 1.13823 0.98403 0.17129 0.46270 0.15133 1.17431 0.81361 0.75241 0.47867 0.92044 0.91896 0.78174 -0.09651 -0.04694 0.19719 1.17431 0.81365 0.75344 0.45963 0.92292 0.91311 0.78724 -0.14557 -0.09461 0.17632 1.17431 0.81367 0.75113 0.45325 0.89831 0.93449 0.79384 -0.20156 -0.03993 0.19464 1.17430 0.81368 0.74977 0.46443 0.90024 0.93191 0.79764 -0.19814 -0.03261 0.19914 1.17425 0.81374 0.74953 0.42377 0.90939 0.93030 0.80358 -0.09686 -0.09859 0.19685 1.17452 0.81358 0.79004 0.32086 0.87147 0.93643 0.70777 0.10413 0.43854 0.15784 1.17436 0.81395 0.75390 0.58237 0.94155 0.93365 0.75142 0.20549 0.07477 0.20869 1.17432 0.81394 0.75113 0.56716 0.94006 0.92372 0.77534 0.19158 -0.00174 0.21913 1.17438 0.81397 0.75654 0.54253 0.93164 0.92451 0.76257 0.14654 0.08680 0.22572 1.17435 0.81394 0.75318 0.58218 0.94113 0.93221 0.75342 0.20512 0.07624 0.21093 1.17437 0.81411 0.75503 0.51521 0.90535 0.94734 0.77025 -0.02779 0.15850 0.21873 1.17442 0.81381 0.78414 0.28327 0.90200 0.77223 0.85699 0.10398 0.18853 0.07203 1.17440 0.81406 0.75763 0.52450 0.92179 0.93203 0.75752 0.07416 0.08062 0.22200 1.17438 0.81411 0.75532 0.52496 0.90478 0.94518 0.77018 -0.01900 0.14300 0.21506 1.17437 0.81408 0.76480 0.30067 0.80555 0.81613 0.96027 -0.08346 0.17145 -0.21339 1.17432 0.81404 0.75044 0.54604 0.91898 0.78067 0.94225 0.04228 0.21910 0.14750 1.17431 0.81407 0.74826 0.53341 0.91972 0.80558 0.91807 0.16606 0.25038 0.11610 1.17437 0.81404 0.75901 0.35672 0.89634 0.77881 0.92199 -0.09502 0.17424 -0.26094 1.17436 0.81399 0.75029 0.56029 0.91543 0.77928 0.93489 0.09988 0.23006 0.12103 1.17437 0.81404 0.75331 0.53083 0.90848 0.78347 0.93537 0.12802 0.23502 0.15884 1.17416 0.81430 0.72427 0.72348 0.88817 0.92403 0.93832 0.15365 0.22123 0.26054 0.51395 0.20464 0.51711 0.20632 0.51554 0.22990 0.51480 0.20494 0.51711 0.24065 0.51710 0.24467 0.51770 0.24332 0.49359 0.18960 0.50422 0.18886 0.51970 0.25169 0.51871 0.24324 0.51960 0.24265 0.51049 0.25667 0.51412 0.26136 0.51083 0.25790 3.3961 -0.3892 2.2778 4.1077 -142.3748 -120.1700 -141.1241 -3.7290 4.9806 3.7729 -7.8185 14.3863 -6.5678 -3.7290 4.9806 3.7729 162.0365 4.0534 19.0439 -69.1172 -24.3470 -21.6358 14.6559 -3.2951 -2.9455 2.0842 -9715.6239 -2261.1230 -652.0130 -56.8631 156.4045 93.3734 36.4967 71.1719 39.6077 -1919.4654 -1668.7462 -599.2068 -2.1964 -25.5736 10.2585 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298.2301999999998 AuxInfo=1/0/N:24,16,17,14,11,13,10,12,22,23,19,20,21,18,5,7,6,8,4,9,15,3,1,2/E:(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1,24.1/rA:39O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s1s6s7;s6;s5;s8;s7;s10s12;s2s3s8;s11;s13s16;s3;s18;s18;;s19s21;s20s21;s21;s10;s11;s12;s13;s14;s16;s17;s3;s19;s20;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.218826 0.000000 6.515708 2.352556 0.000000 3.616175 3.651795 3.077490 0.000000 3.612461 4.419167 3.348553 1.502720 0.000000 2.478716 4.830419 4.423989 1.432285 2.369382 0.000000 2.480110 5.763654 4.707911 2.376325 1.430526 2.384334 0.000000 4.880869 2.429744 2.442514 1.416877 2.683945 2.451185 3.775337 0.000000 1.262317 6.025529 5.285991 2.397058 2.391048 1.502088 1.499526 3.728792 0.000000 3.124028 5.124093 5.143625 2.487083 3.715290 1.400544 3.754291 2.872284 2.605703 0.000000 4.874558 4.460296 3.165542 2.669337 1.410133 3.757912 2.446983 3.438764 3.717450 5.062978 0.000000 5.218323 2.931125 3.583638 2.442072 3.909064 2.782724 4.748427 1.427958 4.272170 2.446957 4.824750 0.000000 3.139896 6.875016 5.646315 3.721180 2.481866 3.758865 1.402485 5.080882 2.611566 5.094796 2.863970 6.130274 0.000000 4.523128 4.316663 4.792901 2.847526 4.317595 2.419166 4.754787 2.481527 3.857728 1.418296 5.494426 1.409184 6.149399 0.000000 6.222217 1.269599 1.393162 2.610791 3.348263 3.886929 4.695802 1.512270 5.005329 4.378463 3.503571 2.489365 5.823046 3.814222 0.000000 5.229283 5.821141 4.432147 3.902417 2.438509 4.741994 2.789803 4.829901 4.273899 6.121151 1.421382 6.189007 2.451676 6.738303 4.905386 0.000000 4.536758 6.893298 5.522027 4.317980 2.842126 4.754173 2.422419 5.508584 3.860784 6.145466 2.474385 6.745544 1.417790 7.022955 5.902430 1.414688 0.000000 7.826508 3.002559 1.426073 4.458943 4.492392 5.827220 5.847875 3.830256 6.594808 6.568448 3.931840 4.891895 6.595613 6.162501 2.544041 4.965384 6.207575 0.000000 8.930692 2.931293 2.505306 5.415007 5.549071 6.801318 6.959367 4.570617 7.678508 7.425831 4.924426 5.457801 7.720252 6.830741 3.083076 5.942889 7.267843 1.421099 0.000000 8.208171 4.398424 2.431226 5.189058 4.946919 6.487671 6.149458 4.834541 7.032849 7.348548 4.243722 5.958390 6.685786 7.114453 3.771546 4.975956 6.158860 1.419772 2.452368 0.000000 10.508765 5.383843 4.285600 7.272475 7.071359 8.650645 8.359589 6.677674 9.291646 9.427088 6.178871 7.672938 8.834655 8.981944 5.306151 6.797363 8.116357 2.861037 2.476503 2.463282 0.000000 10.187720 4.292376 3.772404 6.743133 6.733306 8.140542 8.113599 5.963109 8.938332 8.807253 5.940974 6.852551 8.740924 8.224067 4.487096 6.763868 8.128418 2.442219 1.409237 2.806586 1.419491 0.000000 9.571298 5.397378 3.732668 6.570259 6.257492 7.887556 7.443081 6.171005 8.400445 8.746705 5.403170 7.257854 7.857188 8.462538 4.986914 5.948164 7.170556 2.454221 2.828457 1.409432 1.417891 2.427175 0.000000 11.969722 6.795967 5.804183 8.779731 8.517231 10.159349 9.775512 8.192252 10.760845 10.945087 7.546911 9.166993 10.156834 10.486105 6.803929 8.024726 9.336403 4.379653 3.865081 3.859805 1.518656 2.557629 2.561235 0.000000 2.926296 6.199657 6.207548 3.470743 4.527985 2.165550 4.262487 3.966763 2.874757 1.094872 5.920087 3.450918 5.483031 2.202071 5.472969 6.850256 6.679407 7.631896 8.515477 8.356695 10.485640 9.892939 9.761484 12.002191 0.000000 5.795485 3.735378 2.491724 3.012195 2.192723 4.322160 3.453560 3.323885 4.581440 5.492132 1.092850 4.740456 3.956045 5.654682 2.923492 2.175583 3.453180 3.042864 3.901581 3.512022 5.235191 4.903396 4.610728 6.613505 6.452644 0.000000 6.308036 2.632679 3.791279 3.421569 4.821711 3.877434 5.776358 2.164254 5.364678 3.443241 5.567265 1.094927 7.138833 2.179094 2.619480 6.972207 7.656235 4.912998 5.236133 6.089161 7.529576 6.591224 7.284627 8.975543 4.366146 5.297045 0.000000 2.952299 7.866809 6.672450 4.539516 3.467392 4.274977 2.167919 5.943060 2.887371 5.490433 3.958667 6.864537 1.095033 6.690235 6.810023 3.454687 2.199619 7.652768 8.799836 7.702597 9.887419 9.823514 8.869243 11.196327 5.673588 5.050729 7.914774 0.000000 5.270600 4.979541 5.690449 3.941807 5.409666 3.418179 5.789661 3.465576 4.776828 2.186352 6.583088 2.171330 7.172693 1.094555 4.659907 7.830319 8.092672 7.007707 7.577516 7.996131 9.770011 8.956169 9.312701 11.253864 2.549750 6.708840 2.507229 7.649457 0.000000 6.317914 6.199206 4.794232 4.823523 3.427076 5.775001 3.885322 5.583724 5.367673 7.135471 2.174612 6.984086 3.441724 7.657292 5.399244 1.095615 2.174894 5.025602 5.874074 4.900403 6.426061 6.497778 5.649735 7.521150 7.904415 2.486174 7.674107 4.360590 8.746780 0.000000 5.285965 7.906219 6.490125 5.411316 3.937002 5.790486 3.420585 6.599423 4.780480 7.170020 3.460677 7.840066 2.184606 8.094478 6.940600 2.177943 1.095017 7.053172 8.087787 6.873191 8.718758 8.837755 7.759322 9.837089 7.639300 4.346096 8.748752 2.543694 9.156808 2.500273 0.000000 5.868337 3.223295 1.023838 2.737015 2.859274 3.979146 4.084116 2.504359 4.679558 4.817500 2.827579 3.700596 4.991913 4.699694 2.056785 4.016730 4.952865 2.080442 3.384162 2.537960 4.781254 4.522657 3.944438 6.274709 5.820360 2.468619 4.130557 5.974696 5.654651 4.501350 5.920858 0.000000 8.907462 2.216967 2.749654 5.308874 5.637541 6.654517 7.067201 4.297518 7.658852 7.146030 5.155859 5.015108 7.936392 6.418936 2.794873 6.288169 7.589092 2.175490 1.091264 3.438895 3.467066 2.185352 3.919692 4.742275 8.238569 4.140930 4.660684 9.008773 7.090241 6.306192 8.465055 3.754113 0.000000 7.583540 4.905052 2.642303 4.902353 4.544781 6.083433 5.586444 4.792533 6.475127 7.012593 3.946510 5.949979 6.052927 6.953705 4.032323 4.567908 5.589837 2.185871 3.449233 1.098086 3.452713 3.904651 2.174184 4.734408 7.954433 3.475171 6.242595 7.009614 7.872855 4.603754 6.283333 2.298390 4.348163 0.000000 11.054200 4.719311 4.660630 7.544203 7.596519 8.938551 8.999271 6.672146 9.796580 9.536144 6.803359 7.457219 9.644386 8.856912 5.163146 7.628910 9.017133 3.430437 2.161367 3.903631 2.176224 1.097073 3.423756 2.757544 10.628919 5.732366 7.078600 10.735099 9.524496 7.321153 9.716918 5.492966 2.502554 5.001707 0.000000 10.014887 6.430258 4.598035 7.260288 6.824908 8.517091 7.889847 6.995919 8.898947 9.429485 5.943049 8.107655 8.167500 9.243370 5.921046 6.293660 7.419325 3.442036 3.924742 2.167574 2.178410 3.425921 1.096334 2.770820 10.402781 5.275636 8.198195 9.124704 10.110882 5.928264 7.896906 4.622983 5.015950 2.489554 4.337050 0.000000 12.627271 7.093878 6.292827 9.345439 9.231555 10.705811 10.523893 8.627191 11.414945 11.382900 8.358238 9.472836 11.000510 10.809509 7.209765 8.943920 10.257201 4.886911 4.230848 4.494428 2.179818 2.900546 3.277814 1.106533 12.442240 7.404279 9.167237 12.044885 11.498568 8.505593 10.809942 6.817066 4.997850 5.390533 2.852388 3.513939 0.000000 12.190566 7.561138 6.286037 9.184816 8.810293 10.530444 9.982022 8.721414 11.019993 11.380471 7.809532 9.753750 10.256243 11.020316 7.416307 8.146079 9.386772 4.898419 4.656026 4.076207 2.180552 3.475300 2.669318 1.103571 12.409418 6.967300 9.644897 11.255404 11.823539 7.597442 9.803581 6.601268 5.622189 4.756476 3.827379 2.417847 1.783943 0.000000 12.390882 7.086119 6.298612 9.185039 8.849292 10.596655 10.116458 8.619227 11.167087 11.421969 7.781217 9.630798 10.436290 10.972695 7.199576 8.181167 9.527820 4.892594 4.210280 4.523031 2.180744 2.865571 3.313120 1.106151 12.492382 6.812168 9.438282 11.486828 11.758318 7.576843 9.976428 6.838350 4.966580 5.430845 2.784889 3.569738 1.778551 1.784899 0.000000 0.4212856 0.1401162 0.1110278 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= 258 259 259 259 259 MxSgAt= 39 MxSgA2= 39. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F 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= 15225 NPrTT= 79155 LenC2= 12880 LenP2D= 40774. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 2.15D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 262 262 262 262 262 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1012.73167462966 -1012.85098334958 -0.119308719921 -1012.94194314172 -0.090959792142 -1012.31708283646 0.624860305265 -1013.07875119391 -0.761668357457 -1013.12213059134 -0.043379397424 -1013.12797608559 -0.005845494249 -1013.12828781838 -0.000311732791 -1013.12833160767 -0.000043789295 -1013.12834085308 -0.000009245407 -1013.12839405092 -0.000053197838 -1013.12839436633 -0.000000315415 -1013.12839437939 -0.000000013064 -1013.12839462519 -0.000000245794 -1013.12839464341 -0.000000018217 -1013.12839464481 -0.000000001404 -1013.12839464489 -0.000000000082 -1013.12839464493 -0.000000000040 -1013.12839464 18 1.009228089943e+03 -6.012961864803e+03 2.163357752387e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441093. IVT= 240568 IEndB= 240568 NGot= 939524096 MDV= 270034124 LenX= 270034124 LenY= 269960783 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.33613170e+00 -1.53128136e-01 8.96163355e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.084482972 0.002487041 0.025403024 0.016550141 -0.005407704 -0.072923741 0.005688629 -0.001567252 -0.004891071 -0.015959837 -0.006343358 0.004748354 -0.013344966 0.010432037 0.004720654 0.006347292 -0.012668174 -0.002810017 0.007405229 0.013645906 -0.001994340 0.008870410 0.006832990 -0.002591916 0.078759523 -0.002777157 -0.023334267 -0.007668015 0.011761179 0.002793378 0.012620240 -0.007013615 -0.004208104 0.011680352 0.000922370 -0.003525768 -0.007252659 -0.012278390 0.001892479 -0.011671153 0.011192715 0.003080011 -0.009975760 0.003522846 0.073628163 0.015198324 -0.001119510 -0.004669479 -0.012836816 -0.009991875 0.003768451 -0.017310324 0.005288796 0.005704822 -0.004765564 0.002101379 -0.016809295 -0.003512947 0.001268371 0.000558448 0.007060094 -0.002594003 0.000524295 0.001827299 -0.000648917 -0.000253685 0.001690082 -0.000610906 0.004600448 0.011237847 -0.003568120 0.000315709 -0.002261576 -0.000017846 0.000689267 0.002159924 0.000116150 -0.000738798 0.001460515 0.001433605 -0.000325631 -0.003010560 -0.000132075 0.000845349 0.000202179 0.003538614 0.000056099 0.001499408 -0.002544124 -0.000604313 -0.000056624 -0.003980352 -0.000154106 -0.002371509 0.000899312 -0.002025355 0.000746955 -0.000355062 0.004547377 -0.004490843 0.001250709 0.005193295 0.002371363 -0.000693709 -0.003563593 0.002770351 -0.001014846 0.003539310 0.003298436 0.002318843 -0.002576286 0.000278877 -0.000277614 0.004433084 0.001248655 -0.003408254 -0.003042254 0.084482972 0.015937243 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1013.14500717744 -1013.14532875924 -0.000321581799 -1013.14532237576 0.000006383477 -1013.14533097407 -0.000008598307 -1013.14542021226 -0.000089238192 -1013.14541896359 0.000001248664 -1013.14542078465 -0.000001821059 -1013.14542074246 0.000000042194 -1013.14542085266 -0.000000110198 -1013.14542085654 -0.000000003887 -1013.14542085659 -0.000000000044 -1013.14542085670 -0.000000000107 -1013.14542085669 0.000000000008 -1013.14542086 13 1.008081691426e+03 -5.992439033405e+03 2.153633335215e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441093. IVT= 240568 IEndB= 240568 NGot= 939524096 MDV= 270034124 LenX= 270034124 LenY= 269960783 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.769729 -18.749482 -14.054885 -10.019521 -9.999148 -9.961179 -9.948765 -9.944551 -9.944105 -9.932254 -9.931992 -9.931506 -9.930722 -9.929861 -9.929744 -9.928741 -9.928634 -9.928488 -9.920001 -9.917572 -9.912731 -9.908464 -9.906153 -9.896780 -0.962708 -0.960124 -0.875216 -0.830277 -0.794427 -0.781528 -0.746664 -0.724118 -0.704176 -0.698346 -0.683213 -0.675143 -0.638592 -0.620314 -0.599022 -0.580731 -0.566620 -0.552778 -0.543334 -0.524693 -0.519211 -0.492181 -0.475738 -0.470965 -0.451193 -0.436448 -0.425787 -0.417589 -0.414013 -0.413900 -0.403866 -0.399077 -0.397549 -0.390251 -0.385201 -0.381206 -0.376722 -0.372129 -0.366712 -0.344587 -0.344153 -0.341841 -0.338646 -0.338398 -0.329371 -0.323252 -0.321673 -0.316863 -0.305194 -0.279937 -0.271515 -0.253095 -0.249950 -0.233131 -0.223816 -0.219387 -0.212119 -0.199907 -0.130174 -0.094671 -0.061407 -0.045628 -0.044354 -0.025931 -0.011599 0.007386 0.050957 0.081873 0.083799 0.090260 0.094643 0.095200 0.101830 0.107623 0.109972 0.116790 0.122317 0.124957 0.129909 0.135007 0.145017 0.149611 0.154099 0.156060 0.168585 0.171405 0.176796 0.177038 0.181384 0.186306 0.192867 0.195809 0.212692 0.220066 0.228307 0.235238 0.242813 0.243641 0.247344 0.250239 0.258455 0.260150 0.261603 0.263280 0.270405 0.271733 0.280128 0.289025 0.294049 0.299436 0.301867 0.314674 0.319073 0.322579 0.330323 0.335807 0.340209 0.345446 0.349834 0.351672 0.352768 0.357148 0.359237 0.361227 0.365024 0.370563 0.373320 0.379910 0.380316 0.388669 0.392121 0.395229 0.398961 0.402748 0.409448 0.414411 0.416513 0.428068 0.429935 0.436787 0.438772 0.442131 0.449204 0.460327 0.468117 0.478888 0.485763 0.491591 0.504932 0.507577 0.519092 0.523325 0.534660 0.535740 0.550301 0.551516 0.567193 0.581541 0.591071 0.604787 0.609551 0.621500 0.623963 0.639816 0.647916 0.656298 0.662384 0.676651 0.694990 0.705163 0.732871 0.741772 0.752318 0.771519 0.778641 0.792283 0.803772 0.814269 0.815722 0.831864 0.865368 0.887224 0.889653 0.911105 0.921452 0.927179 0.932803 0.940505 0.950082 0.958203 0.965275 0.980218 0.988568 1.006073 1.017636 1.032625 1.047920 1.054011 1.061891 1.082237 1.095001 1.121837 1.132696 1.139479 1.154062 1.167237 1.198261 1.202357 1.209260 1.227360 1.229375 1.255564 1.269298 1.288819 1.344592 1.367799 1.424647 1.438962 1.465489 1.492319 1.696460 1.718267 22.239521 22.305504 22.436998 22.504808 22.530030 22.541483 22.565060 22.570094 22.591978 22.600368 22.608232 22.612477 22.650910 22.671160 22.692183 22.696689 22.705107 22.725827 22.775980 22.780706 22.789647 31.501567 41.541926 41.556029 29.116851 29.117145 22.044167 15.955893 15.954081 15.956938 15.952540 15.952663 15.952903 15.955750 15.953870 15.954330 15.953843 15.951296 15.954086 15.955812 15.951376 15.955542 15.956549 15.954600 15.955121 15.954727 15.954247 15.956114 2.438388 2.647095 2.116966 1.525050 1.507800 1.534878 1.545270 1.629019 1.643861 1.628444 1.600073 1.683259 1.559370 1.618798 1.654934 1.560502 1.450525 1.507499 1.543235 1.438735 1.522894 1.360995 1.471030 1.281207 1.433340 1.417833 1.368475 1.366609 1.362257 1.402985 1.369086 1.220312 1.330874 1.338448 1.410093 1.262766 1.250477 1.660706 2.079039 1.457880 1.179750 1.301884 1.206189 1.534915 1.537187 1.323555 1.506241 1.534413 1.360394 1.121264 1.548079 1.512120 1.231247 1.134840 1.316915 2.285708 2.352259 1.532436 1.720660 1.571034 1.568713 1.451511 1.510421 1.536088 1.765963 1.928103 1.330269 1.359623 1.251711 1.637996 1.684975 1.452220 1.266500 1.331544 1.624750 1.258343 1.330015 1.216567 1.115319 1.228799 1.304754 1.357857 1.317954 1.967959 1.301737 1.405393 1.144159 1.463222 1.581733 1.305514 1.373792 1.178577 1.238739 1.743825 1.232957 1.696334 1.527923 1.459705 1.389637 1.451959 1.623217 1.500529 1.378297 1.392899 1.387693 1.700656 1.900924 1.640631 1.476303 1.393777 1.436110 1.507555 1.750229 1.673898 1.459169 1.721861 2.139047 1.766460 1.632517 1.585887 1.568621 1.963723 1.970385 1.528992 2.005068 2.137892 1.752608 1.600041 1.898952 1.864151 1.916285 1.949707 1.777979 1.939531 1.932678 2.065352 1.857976 1.928956 1.853137 2.240905 2.084240 1.949046 1.765861 1.729052 2.011335 2.182627 1.835226 2.225195 1.864153 1.728660 2.138311 2.331406 1.979110 1.897637 2.308783 1.756493 2.468223 2.251930 2.263673 2.908205 3.132663 3.347552 2.676455 2.830053 2.098278 2.003956 2.620916 2.594928 2.803931 2.335461 2.277886 2.594331 2.231149 2.522058 2.535037 2.510070 2.380648 2.500899 2.395047 2.470168 2.685025 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13255 0.85911 0.98027 0.86125 1.04964 1.34156 0.96652 0.22295 0.40629 0.33239 1.13252 0.85917 0.97276 0.87028 1.26001 1.06670 1.04894 0.39029 0.36489 0.27821 1.15915 0.83107 0.82234 0.76381 0.98694 1.10410 1.02758 0.18838 0.36052 0.22503 1.17435 0.81365 0.74781 0.50753 0.91569 0.90247 0.78055 -0.07372 -0.09060 0.19254 1.17435 0.81370 0.75067 0.47480 0.91284 0.89877 0.78753 -0.11007 -0.12997 0.16843 1.17432 0.81373 0.74983 0.46788 0.89658 0.92369 0.79727 -0.21241 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0.75181 0.55140 0.90017 0.83138 0.89313 0.03750 0.21511 0.18066 1.17434 0.81409 0.74735 0.54904 0.92052 0.82761 0.87858 0.17671 0.20049 0.15418 1.17442 0.81407 0.75761 0.38778 0.89008 0.80910 0.87296 -0.09793 0.06765 -0.12724 1.17439 0.81402 0.75059 0.56984 0.91517 0.81077 0.88472 0.12114 0.16812 0.14259 1.17440 0.81406 0.75285 0.54393 0.90119 0.82142 0.88688 0.09758 0.23493 0.17865 1.17419 0.81432 0.72313 0.73180 0.87854 0.92063 0.93210 0.15673 0.22780 0.24901 0.51159 0.20323 0.51461 0.20288 0.51103 0.21829 0.51187 0.20480 0.51424 0.24302 0.51475 0.24776 0.51465 0.24577 0.49391 0.17641 0.50599 0.18677 0.51496 0.26070 0.51545 0.25276 0.51633 0.25125 0.50747 0.25899 0.51134 0.26567 0.50790 0.26097 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.152549 -0.243787 -0.468920 0.129726 0.258933 0.227208 0.189644 0.161106 -0.329181 -0.423609 -0.371477 -0.356531 -0.424360 -0.229408 0.062624 -0.237389 -0.231280 0.491093 -0.349576 -0.442912 0.451509 -0.351345 -0.405892 -0.808248 0.285181 0.282507 0.270676 0.283325 0.242743 0.237489 0.239582 0.329688 0.307236 0.224341 0.231786 0.232420 0.233536 0.222991 0.231123 0.00000 1.15439908e+00 -7.85217994e-01 6.90213988e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9342 -1.9958 1.7543 3.9586 -141.7645 -122.1085 -144.0001 -8.5147 5.6899 0.3082 -5.8068 13.8492 -8.0424 -8.5147 5.6899 0.3082 165.5859 -21.8048 4.3432 -75.2925 -18.7928 -35.7978 1.4229 -19.7229 7.0724 0.5725 -9256.6994 -2512.4291 -635.5540 69.5446 245.3397 201.3645 220.4667 171.6233 279.0508 -1866.9085 -1669.7098 -636.7406 13.4725 46.3868 59.6224 0 -1013.1454209 5.821E-9 1.61E-5 -4.3172261,10.2965301,-5.979304,-6.3304809,4.2303233,0.2291355 C01 [X(C21H15N1O2)] 1.1543991 -0.785218 0.690214 @ 0.000000875 0.000003938 0.000017402 -0.000036623 -0.000027627 0.000066572 0.000022350 -0.000014700 0.000014813 0.000021144 0.000007088 0.000014129 -0.000005314 0.000000526 -0.000010451 -0.000042838 0.000005589 0.000019059 -0.000020299 0.000020126 0.000025107 0.000009489 0.000006036 0.000009408 0.000025915 -0.000011917 -0.000046703 0.000012050 -0.000008517 -0.000007836 0.000007877 -0.000020569 -0.000011159 0.000005001 -0.000007013 -0.000018434 0.000006134 -0.000005196 0.000010149 0.000011861 -0.000011250 -0.000001143 0.000016804 0.000028938 -0.000079858 0.000006709 0.000014870 0.000003867 -0.000006606 0.000014962 0.000003553 -0.000028259 0.000007636 -0.000015725 -0.000012597 -0.000007630 0.000009263 0.000021476 -0.000010836 0.000007446 -0.000004181 0.000011090 -0.000024407 0.000013690 -0.000016049 0.000005130 -0.000009592 0.000014914 0.000008765 0.000005417 -0.000016186 0.000002025 0.000005545 0.000009976 -0.000002133 -0.000002157 0.000009232 0.000009956 -0.000005704 0.000000439 -0.000002737 0.000004721 -0.000000593 0.000003505 -0.000002366 -0.000000384 -0.000002593 -0.000006768 -0.000004531 0.000006794 0.000000679 0.000001316 0.000004288 -0.000005125 -0.000003383 -0.000001874 0.000003248 -0.000002430 -0.000004904 0.000001111 0.000006504 -0.000004244 -0.000007233 -0.000004842 -0.000004026 0.000000215 0.000003415 -0.000001430 -0.000005138 -0.000001889 0.000007427 -0.000001857 -0.000000131 -0.000010212 0.000000346 0.000009079 0.000001210 298.2301999999998 AuxInfo=1/0/N:24,16,17,14,11,13,10,12,22,23,19,20,21,18,5,7,6,8,4,9,15,3,1,2/E:(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1,24.1/rA:39O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s1s6s7;s6;s5;s8;s7;s10s12;s2s3s8;s11;s13s16;s3;s18;s18;;s19s21;s20s21;s21;s10;s11;s12;s13;s14;s16;s17;s3;s19;s20;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000272066 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C21H15NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 298.2301999999998 0 1 AuxInfo=1/0/N:24,16,17,14,11,13,10,12,22,23,19,20,21,18,5,7,6,8,4,9,15,3,1,2/E:(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1,24.1/rA:39O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s1s6s7;s6;s5;s8;s7;s10s12;s2s3s8;s11;s13s16;s3;s18;s18;;s19s21;s20s21;s21;s10;s11;s12;s13;s14;s16;s17;s3;s19;s20;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9990.inp" -scrdir="/scratch/" chk=000272066-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 000272066 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000124 0.000038 0.093122 0.027695 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.689255e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1817.5785968748 270 636 270 82 82 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298.2301999999998 AuxInfo=1/0/N:24,16,17,14,11,13,10,12,22,23,19,20,21,18,5,7,6,8,4,9,15,3,1,2/E:(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1,24.1/rA:39O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s1s6s7;s6;s5;s8;s7;s10s12;s2s3s8;s11;s13s16;s3;s18;s18;;s19s21;s20s21;s21;s10;s11;s12;s13;s14;s16;s17;s3;s19;s20;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.218826 0.000000 6.515708 2.352556 0.000000 3.616176 3.651795 3.077490 0.000000 3.612461 4.419166 3.348553 1.502720 0.000000 2.478716 4.830418 4.423989 1.432285 2.369382 0.000000 2.480110 5.763654 4.707911 2.376326 1.430526 2.384334 0.000000 4.880869 2.429744 2.442514 1.416876 2.683944 2.451185 3.775336 0.000000 1.262318 6.025529 5.285991 2.397059 2.391047 1.502089 1.499525 3.728791 0.000000 3.124028 5.124093 5.143624 2.487083 3.715289 1.400543 3.754290 2.872284 2.605703 0.000000 4.874559 4.460295 3.165542 2.669337 1.410134 3.757913 2.446984 3.438764 3.717450 5.062978 0.000000 5.218323 2.931125 3.583638 2.442071 3.909063 2.782724 4.748427 1.427958 4.272170 2.446957 4.824750 0.000000 3.139896 6.875015 5.646316 3.721181 2.481866 3.758865 1.402485 5.080882 2.611566 5.094796 2.863971 6.130274 0.000000 4.523128 4.316663 4.792901 2.847526 4.317594 2.419165 4.754786 2.481527 3.857727 1.418296 5.494425 1.409184 6.149398 0.000000 6.222217 1.269599 1.393162 2.610790 3.348262 3.886928 4.695802 1.512269 5.005328 4.378462 3.503570 2.489365 5.823046 3.814221 0.000000 5.229284 5.821141 4.432147 3.902418 2.438510 4.741995 2.789803 4.829901 4.273899 6.121152 1.421383 6.189007 2.451677 6.738303 4.905386 0.000000 4.536758 6.893297 5.522027 4.317980 2.842126 4.754173 2.422419 5.508584 3.860783 6.145466 2.474385 6.745544 1.417790 7.022954 5.902429 1.414688 0.000000 7.826509 3.002559 1.426074 4.458943 4.492392 5.827220 5.847876 3.830257 6.594807 6.568448 3.931839 4.891895 6.595613 6.162501 2.544042 4.965383 6.207574 0.000000 8.930692 2.931293 2.505306 5.415006 5.549071 6.801318 6.959366 4.570617 7.678507 7.425831 4.924425 5.457801 7.720251 6.830741 3.083076 5.942888 7.267842 1.421099 0.000000 8.208172 4.398424 2.431226 5.189058 4.946919 6.487671 6.149459 4.834541 7.032848 7.348548 4.243722 5.958390 6.685786 7.114453 3.771546 4.975956 6.158860 1.419772 2.452367 0.000000 10.508766 5.383844 4.285601 7.272475 7.071360 8.650646 8.359590 6.677675 9.291646 9.427088 6.178871 7.672939 8.834655 8.981944 5.306152 6.797363 8.116357 2.861037 2.476504 2.463282 0.000000 10.187720 4.292376 3.772404 6.743133 6.733306 8.140542 8.113599 5.963109 8.938332 8.807253 5.940974 6.852551 8.740924 8.224067 4.487096 6.763868 8.128418 2.442219 1.409237 2.806585 1.419491 0.000000 9.571299 5.397378 3.732668 6.570260 6.257492 7.887556 7.443082 6.171005 8.400445 8.746705 5.403170 7.257854 7.857189 8.462538 4.986915 5.948165 7.170557 2.454221 2.828457 1.409433 1.417890 2.427174 0.000000 11.969722 6.795967 5.804183 8.779731 8.517231 10.159349 9.775512 8.192252 10.760845 10.945086 7.546910 9.166993 10.156834 10.486105 6.803929 8.024726 9.336403 4.379653 3.865081 3.859805 1.518655 2.557629 2.561235 0.000000 2.926297 6.199657 6.207548 3.470743 4.527984 2.165550 4.262487 3.966763 2.874758 1.094872 5.920088 3.450918 5.483031 2.202071 5.472969 6.850257 6.679406 7.631896 8.515476 8.356695 10.485640 9.892939 9.761484 12.002191 0.000000 5.795485 3.735378 2.491725 3.012195 2.192723 4.322160 3.453560 3.323885 4.581439 5.492132 1.092849 4.740456 3.956044 5.654682 2.923493 2.175583 3.453179 3.042864 3.901581 3.512022 5.235192 4.903396 4.610728 6.613505 6.452644 0.000000 6.308036 2.632680 3.791279 3.421567 4.821710 3.877433 5.776358 2.164254 5.364678 3.443240 5.567265 1.094926 7.138832 2.179093 2.619480 6.972207 7.656235 4.912998 5.236133 6.089161 7.529577 6.591224 7.284626 8.975544 4.366145 5.297045 0.000000 2.952299 7.866809 6.672451 4.539516 3.467393 4.274978 2.167919 5.943060 2.887371 5.490432 3.958668 6.864538 1.095033 6.690235 6.810022 3.454687 2.199619 7.652768 8.799836 7.702598 9.887420 9.823515 8.869244 11.196327 5.673588 5.050729 7.914773 0.000000 5.270600 4.979541 5.690449 3.941807 5.409665 3.418178 5.789661 3.465576 4.776828 2.186352 6.583088 2.171330 7.172693 1.094555 4.659907 7.830319 8.092671 7.007707 7.577516 7.996130 9.770011 8.956169 9.312701 11.253864 2.549750 6.708840 2.507229 7.649457 0.000000 6.317914 6.199205 4.794233 4.823523 3.427076 5.775001 3.885322 5.583723 5.367672 7.135470 2.174612 6.984085 3.441723 7.657291 5.399243 1.095614 2.174893 5.025602 5.874073 4.900403 6.426062 6.497778 5.649735 7.521150 7.904414 2.486173 7.674107 4.360590 8.746780 0.000000 5.285965 7.906218 6.490125 5.411316 3.937002 5.790486 3.420584 6.599422 4.780479 7.170019 3.460677 7.840066 2.184606 8.094477 6.940599 2.177942 1.095017 7.053172 8.087786 6.873190 8.718757 8.837755 7.759322 9.837088 7.639299 4.346095 8.748751 2.543694 9.156807 2.500272 0.000000 5.868337 3.223295 1.023838 2.737014 2.859274 3.979146 4.084116 2.504358 4.679557 4.817499 2.827579 3.700596 4.991914 4.699693 2.056785 4.016730 4.952865 2.080442 3.384162 2.537960 4.781255 4.522657 3.944439 6.274709 5.820359 2.468620 4.130556 5.974697 5.654650 4.501350 5.920858 0.000000 8.907463 2.216967 2.749654 5.308874 5.637541 6.654517 7.067201 4.297519 7.658852 7.146031 5.155858 5.015108 7.936392 6.418936 2.794874 6.288169 7.589091 2.175489 1.091264 3.438894 3.467066 2.185351 3.919691 4.742275 8.238569 4.140930 4.660684 9.008774 7.090241 6.306191 8.465055 3.754113 0.000000 7.583541 4.905052 2.642303 4.902353 4.544781 6.083433 5.586444 4.792533 6.475127 7.012593 3.946510 5.949979 6.052927 6.953704 4.032323 4.567908 5.589836 2.185872 3.449232 1.098086 3.452713 3.904651 2.174184 4.734408 7.954432 3.475171 6.242595 7.009615 7.872855 4.603754 6.283332 2.298391 4.348163 0.000000 11.054201 4.719312 4.660631 7.544203 7.596519 8.938551 8.999271 6.672146 9.796579 9.536144 6.803359 7.457219 9.644386 8.856912 5.163147 7.628909 9.017133 3.430436 2.161368 3.903630 2.176224 1.097072 3.423755 2.757543 10.628918 5.732366 7.078600 10.735100 9.524496 7.321153 9.716917 5.492966 2.502554 5.001706 0.000000 10.014887 6.430258 4.598035 7.260288 6.824908 8.517091 7.889847 6.995919 8.898947 9.429485 5.943049 8.107655 8.167500 9.243369 5.921046 6.293660 7.419325 3.442036 3.924742 2.167574 2.178410 3.425921 1.096334 2.770820 10.402781 5.275636 8.198195 9.124705 10.110882 5.928265 7.896906 4.622984 5.015949 2.489554 4.337050 0.000000 12.627272 7.093878 6.292828 9.345440 9.231555 10.705811 10.523893 8.627192 11.414945 11.382900 8.358238 9.472837 11.000510 10.809509 7.209766 8.943920 10.257201 4.886911 4.230848 4.494428 2.179818 2.900546 3.277814 1.106533 12.442240 7.404279 9.167237 12.044886 11.498568 8.505594 10.809941 6.817066 4.997850 5.390533 2.852388 3.513939 0.000000 12.190567 7.561138 6.286037 9.184816 8.810294 10.530445 9.982022 8.721414 11.019993 11.380471 7.809531 9.753750 10.256243 11.020316 7.416308 8.146079 9.386771 4.898419 4.656026 4.076207 2.180552 3.475300 2.669318 1.103572 12.409418 6.967300 9.644897 11.255404 11.823539 7.597442 9.803581 6.601268 5.622189 4.756476 3.827379 2.417846 1.783944 0.000000 12.390882 7.086120 6.298612 9.185039 8.849292 10.596655 10.116457 8.619227 11.167087 11.421968 7.781216 9.630798 10.436289 10.972695 7.199577 8.181166 9.527820 4.892593 4.210280 4.523031 2.180744 2.865571 3.313120 1.106151 12.492382 6.812168 9.438283 11.486828 11.758318 7.576843 9.976427 6.838350 4.966580 5.430845 2.784889 3.569738 1.778552 1.784899 0.000000 C21H15NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298.2301999999998 AuxInfo=1/0/N:24,16,17,14,11,13,10,12,22,23,19,20,21,18,5,7,6,8,4,9,15,3,1,2/E:(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1,24.1/rA:39O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s1s6s7;s6;s5;s8;s7;s10s12;s2s3s8;s11;s13s16;s3;s18;s18;;s19s21;s20s21;s21;s10;s11;s12;s13;s14;s16;s17;s3;s19;s20;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4212856 0.1401162 0.1110278 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= 15225 NPrTT= 79155 LenC2= 12880 LenP2D= 40774. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 2.15D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 262 262 262 262 262 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1012.75962073555 -1012.85323138724 -0.093610651684 -1012.90712577127 -0.053894384031 -1012.11506558491 0.792060186357 -1013.02639471141 -0.911329126500 -1011.21329594166 1.813098769748 -1013.04551561315 -1.832219671484 -1013.11353503922 -0.068019426069 -1013.14282427719 -0.029289237978 -1013.14506081198 -0.002236534785 -1013.14526343822 -0.000202626238 -1013.14532733477 -0.000063896552 -1013.14533065708 -0.000003322313 -1013.14541841179 -0.000087754708 -1013.14541712372 0.000001288071 -1013.14541885044 -0.000001726722 -1013.14541887247 -0.000000022031 -1013.14541893060 -0.000000058134 -1013.14541893422 -0.000000003618 -1013.14541893435 -0.000000000130 -1013.14541893438 -0.000000000031 -1013.14541893438 0.000000000001 -1013.14541893 22 1.008081739052e+03 -5.992439201441e+03 2.153633446579e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=679441537. IVT= 241012 IEndB= 241012 NGot= 939524096 MDV= 270033680 LenX= 270033680 LenY= 269960339 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523432 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=679212241. 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.54D-14 1.00D-09 XBig12= 8.88D+02 1.56D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.54D-14 1.00D-09 XBig12= 3.46D+02 3.99D+00. 117 vectors produced by pass 2 Test12= 1.54D-14 1.00D-09 XBig12= 1.22D+00 7.58D-02. 117 vectors produced by pass 3 Test12= 1.54D-14 1.00D-09 XBig12= 8.02D-04 1.93D-03. 97 vectors produced by pass 4 Test12= 1.54D-14 1.00D-09 XBig12= 1.41D-07 3.31D-05. 19 vectors produced by pass 5 Test12= 1.54D-14 1.00D-09 XBig12= 2.15D-11 7.87D-07. 3 vectors produced by pass 6 Test12= 1.54D-14 1.00D-09 XBig12= 6.11D-15 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 587 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 257.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 355.970 -20.677 286.621 25.641 8.430 130.335 668.372 -35.388 619.957 91.081 49.717 257.642 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4310.800S 2018-03-15T03:02:54.000+01:00 -18.76973 -18.74949 -14.05489 -10.01953 -9.99915 -9.96117 -9.94877 -9.94455 -9.94411 -9.93225 -9.93199 -9.93151 -9.93072 -9.92986 -9.92974 -9.92874 -9.92863 -9.92849 -9.92000 -9.91757 -9.91273 -9.90846 -9.90615 -9.89678 -0.96271 -0.96012 -0.87522 -0.83028 -0.79443 -0.78153 -0.74666 -0.72412 -0.70417 -0.69835 -0.68320 -0.67514 -0.63859 -0.62031 -0.59902 -0.58073 -0.56662 -0.55278 -0.54333 -0.52469 -0.51921 -0.49219 -0.47574 -0.47097 -0.45119 -0.43645 -0.42579 -0.41759 -0.41401 -0.41390 -0.40387 -0.39908 -0.39755 -0.39025 -0.38520 -0.38119 -0.37672 -0.37213 -0.36672 -0.34459 -0.34415 -0.34184 -0.33864 -0.33840 -0.32937 -0.32325 -0.32167 -0.31686 -0.30519 -0.27994 -0.27151 -0.25310 -0.24995 -0.23313 -0.22382 -0.21939 -0.21212 -0.19990 -0.13018 -0.09467 -0.06141 -0.04562 -0.04435 -0.02593 -0.01160 0.00738 0.05096 0.08188 0.08382 0.09026 0.09465 0.09520 0.10183 0.10762 0.10997 0.11679 0.12231 0.12496 0.12991 0.13501 0.14503 0.14961 0.15410 0.15606 0.16857 0.17140 0.17681 0.17705 0.18138 0.18631 0.19288 0.19579 0.21269 0.22005 0.22830 0.23526 0.24283 0.24367 0.24735 0.25024 0.25846 0.26015 0.26161 0.26330 0.27043 0.27170 0.28013 0.28906 0.29407 0.29942 0.30187 0.31472 0.31907 0.32259 0.33032 0.33580 0.34020 0.34543 0.34981 0.35166 0.35275 0.35713 0.35925 0.36123 0.36503 0.37058 0.37331 0.37990 0.38031 0.38866 0.39214 0.39522 0.39894 0.40275 0.40944 0.41439 0.41652 0.42808 0.42995 0.43679 0.43879 0.44213 0.44922 0.46035 0.46812 0.47889 0.48575 0.49156 0.50492 0.50758 0.51908 0.52331 0.53463 0.53571 0.55030 0.55145 0.56718 0.58153 0.59105 0.60478 0.60954 0.62150 0.62394 0.63981 0.64788 0.65618 0.66238 0.67662 0.69499 0.70517 0.73288 0.74175 0.75233 0.77152 0.77863 0.79224 0.80379 0.81428 0.81571 0.83188 0.86539 0.88723 0.88966 0.91112 0.92145 0.92720 0.93283 0.94051 0.95009 0.95819 0.96530 0.98030 0.98856 1.00607 1.01765 1.03261 1.04794 1.05405 1.06190 1.08226 1.09503 1.12185 1.13276 1.13951 1.15408 1.16728 1.19829 1.20238 1.20920 1.22733 1.22935 1.25554 1.26931 1.28882 1.34462 1.36783 1.42465 1.43895 1.46549 1.49231 1.69641 1.71823 22.23952 22.30551 22.43700 22.50481 22.53003 22.54149 22.56506 22.57010 22.59198 22.60037 22.60824 22.61248 22.65092 22.67116 22.69218 22.69669 22.70511 22.72583 22.77599 22.78071 22.78964 31.50157 41.54193 41.55602 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.152549 -0.243704 -0.468819 0.129824 0.259116 0.227231 0.189605 0.161057 -0.329227 -0.423629 -0.371578 -0.356576 -0.424366 -0.229395 0.062440 -0.237403 -0.231278 0.491061 -0.349604 -0.442672 0.451626 -0.351473 -0.405868 -0.808228 0.285184 0.282523 0.270693 0.283307 0.242743 0.237497 0.239569 0.329684 0.307186 0.224260 0.231762 0.232390 0.233522 0.222972 0.231113 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O N C C C C C C C C C C C C C C C C C C C C C -0.152549 -0.243704 -0.139134 0.129824 0.259116 0.227231 0.189605 0.161057 -0.329227 -0.138445 -0.089055 -0.085882 -0.141059 0.013348 0.062440 0.000094 0.008291 0.491061 -0.042417 -0.218412 0.451626 -0.119711 -0.173477 -0.120621 0.00000 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