Gaussian 09 GINC-KIMIK2073 CBGUSER 000274530 EM64L-G09RevD.01 9-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 244.20269999999988 0 1 AuxInfo=1/0/N:18,19,14,16,15,17,10,12,11,13,9,7,6,20,8,4,5,3,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1/rA:34O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s3;s6;s7s8;s4;s5;s4;s5;s10;s11;s12;s13;s14s16;s15s17;s1s8;s6;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17155.inp" -scrdir="/scratch/" chk=000274530.chk nprocshared=4 mem=3GB #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 000274530 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 16 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 15.9949146 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 3 4 5 6 7 10 12 11 13 8 21 9 22 9 20 23 14 24 15 25 16 26 17 27 18 28 19 29 18 30 19 31 32 33 34 1.2131 1.3445 1.4835 1.4833 1.4873 1.487 1.4026 1.4026 1.4026 1.4026 1.361 1.0756 1.3544 1.0744 1.4823 1.475 1.077 1.3975 1.0887 1.3975 1.0886 1.3975 1.0887 1.3975 1.0886 1.3987 1.0892 1.3987 1.0891 1.3987 1.0892 1.3987 1.0891 1.0886 1.0886 1.1038 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 2 2 6 2 2 10 2 2 11 3 3 8 3 3 9 6 6 9 7 7 8 4 4 14 5 5 15 4 4 16 5 5 17 10 10 18 11 11 19 12 12 18 13 13 19 14 14 16 15 15 17 1 1 8 2 2 2 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 4 5 5 6 7 7 10 12 12 11 13 13 8 21 21 9 22 22 9 20 20 8 23 23 14 24 24 15 25 25 16 26 26 17 27 27 18 28 28 19 29 29 18 30 30 19 31 31 16 32 32 17 33 33 8 34 34 122.4693 122.4303 115.1004 126.8952 127.7285 105.3763 119.9109 119.9097 120.1784 119.8982 119.8993 120.2015 108.0953 122.7234 129.1813 108.5601 122.4193 129.0207 109.1052 127.4223 123.4725 108.8632 129.3654 121.7714 119.7237 120.0535 120.2227 119.7071 120.0698 120.223 119.7238 120.0533 120.2229 119.707 120.0701 120.2228 120.1969 119.8256 119.9775 120.2009 119.8202 119.9789 120.1968 119.8256 119.9775 120.201 119.8201 119.9789 119.9804 120.0097 120.0098 119.9825 120.0088 120.0088 123.0597 121.3201 115.6203 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 5 3 3 5 5 3 3 4 4 2 2 7 7 2 2 6 6 2 2 12 12 2 2 10 10 2 2 13 13 2 2 11 11 3 3 21 21 3 3 22 22 6 6 20 20 6 6 9 9 4 4 24 24 5 5 25 25 4 4 26 26 5 5 27 27 10 10 28 28 11 11 29 29 12 12 30 30 13 13 31 31 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 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 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 8 8 8 8 9 9 9 9 9 9 9 9 20 20 20 20 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 6 7 6 7 10 12 10 12 11 13 11 13 8 21 8 21 9 22 9 22 14 24 14 24 16 26 16 26 15 25 15 25 17 27 17 27 9 20 9 20 8 23 8 23 7 23 7 23 1 34 1 34 18 28 18 28 19 29 19 29 18 30 18 30 19 31 19 31 16 32 16 32 17 33 17 33 14 32 14 32 15 33 15 33 0.0006 -179.9952 179.9952 -0.0005 -90.2133 90.1586 89.7917 -89.8364 -90.1542 90.1991 89.8408 -89.8059 179.9993 0.0049 -0.0042 -179.9986 179.9997 -0.004 0.0033 179.9995 -179.6878 0.2099 -0.0607 179.837 179.6876 -0.2094 0.0605 -179.8365 -179.6001 0.5086 0.0456 -179.8457 179.6006 -0.5093 -0.045 179.845 0.0036 -179.9965 179.9975 -0.0026 -0.0012 179.9969 -179.9972 0.001 -0.0016 -179.9999 179.9986 0.0003 179.976 -0.0246 -0.0241 179.9752 0.0153 179.936 -179.8823 0.0385 -0.0031 -179.9914 179.888 -0.1003 -0.015 -179.9356 179.8819 -0.0387 0.002 179.991 -179.8879 0.1011 0.0301 179.9325 -179.8905 0.0119 -0.0398 179.9724 179.9485 -0.0393 -0.0302 -179.9327 179.8902 -0.0122 0.0403 -179.9719 -179.9486 0.0392 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 187 204 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 34 34 34 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= 11026 NPrTT= 57078 LenC2= 9845 LenP2D= 32227. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 8.37D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00984 0.00986 0.01096 0.01096 0.01142 0.01408 0.01607 0.01636 0.01724 0.01733 0.01782 0.01833 0.01936 0.02062 0.02072 0.02085 0.02085 0.02091 0.02096 0.02105 0.02105 0.02106 0.02107 0.02110 0.02113 0.02114 0.02114 0.02115 0.02121 0.02185 0.02823 0.12252 0.15999 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16033 0.16097 0.20761 0.22000 0.22000 0.22000 0.22003 0.22217 0.22908 0.23477 0.23541 0.24450 0.24995 0.24996 0.25000 0.25001 0.25195 0.32254 0.32862 0.33220 0.34063 0.34180 0.34295 0.34842 0.34906 0.34910 0.34915 0.34939 0.34962 0.34970 0.34974 0.34980 0.34993 0.35073 0.36381 0.36582 0.36804 0.41644 0.41665 0.41666 0.41679 0.45349 0.45350 0.45535 0.45772 0.45880 0.45880 0.46042 0.47599 0.48789 0.53091 0.56655 0.88481 RFO step: Lambda=-2.15647249D-06. 1 2 3 0.00175246 0.00000124 0.00000000 0.00000077 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 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 2.39284 2.61060 2.84222 2.84135 2.78936 2.80589 2.68231 2.68231 2.68193 2.68193 2.62880 2.06335 2.60221 2.06105 2.80991 2.76799 2.06196 2.67042 2.07093 2.67020 2.07092 2.67042 2.07093 2.67019 2.07092 2.67189 2.07049 2.67190 2.07049 2.67188 2.07049 2.67191 2.07049 2.07021 2.07027 2.11646 2.12440 2.12010 2.03869 2.20250 2.21880 1.86188 2.10261 2.10251 2.07791 2.10209 2.10217 2.07880 1.88023 2.18265 2.22030 1.88780 2.16830 2.22709 1.89802 2.18961 2.19555 1.89685 2.23407 2.15227 2.10163 2.08815 2.09338 2.10115 2.08821 2.09379 2.10163 2.08812 2.09340 2.10115 2.08823 2.09377 2.09899 2.08801 2.09618 2.09890 2.08811 2.09616 2.09899 2.08801 2.09618 2.09890 2.08812 2.09616 2.08722 2.09798 2.09798 2.08747 2.09786 2.09786 2.17089 2.10576 2.00653 0.00015 -3.14147 3.14154 -0.00009 -1.58197 1.57866 1.55982 -1.56274 -1.57818 1.58072 1.56322 -1.56107 -3.14157 0.00002 0.00005 -3.14154 3.14157 -0.00001 -0.00005 3.14155 -3.12314 0.02746 -0.00032 -3.13290 3.12310 -0.02743 0.00028 3.13294 -3.12317 0.02741 0.00134 -3.13126 3.12319 -0.02746 -0.00132 3.13121 -0.00003 3.14159 3.14156 -0.00001 0.00004 -3.14159 -3.14157 -0.00001 -0.00001 -3.14157 3.14156 0.00000 3.14154 0.00009 -0.00002 -3.14147 0.00233 -3.13601 3.13488 -0.00346 0.00148 -3.13611 3.13405 -0.00354 -0.00225 3.13609 -3.13487 0.00346 -0.00153 3.13606 -3.13404 0.00356 -0.00426 3.14012 3.13407 -0.00474 -0.00432 3.14107 3.13325 -0.00454 0.00422 -3.14016 -3.13410 0.00471 0.00435 -3.14104 -3.13323 0.00457 -0.00052 -0.00044 -0.00014 -0.00013 0.00015 0.00019 -0.00003 -0.00003 -0.00004 -0.00003 -0.00012 -0.00003 -0.00030 -0.00005 0.00002 0.00006 -0.00009 -0.00004 -0.00006 -0.00004 -0.00006 -0.00004 -0.00006 -0.00004 -0.00006 -0.00006 -0.00003 -0.00006 -0.00003 -0.00007 -0.00003 -0.00006 -0.00003 -0.00005 -0.00005 -0.00021 -0.00004 -0.00002 0.00006 0.00005 -0.00002 -0.00002 -0.00002 -0.00003 0.00005 -0.00003 -0.00002 0.00005 -0.00008 0.00016 -0.00008 -0.00004 0.00009 -0.00005 0.00006 -0.00047 0.00041 0.00008 -0.00017 0.00008 -0.00004 0.00003 0.00001 -0.00004 0.00003 0.00001 -0.00004 0.00003 0.00001 -0.00004 0.00003 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00002 -0.00002 0.00003 -0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00002 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 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00029 0.00013 -0.00013 -0.00012 -0.00022 -0.00015 -0.00003 -0.00003 -0.00003 -0.00003 0.00020 -0.00006 0.00008 -0.00006 -0.00017 -0.00030 -0.00003 -0.00003 -0.00001 -0.00003 -0.00001 -0.00003 -0.00001 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0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00051 -0.00048 0.00050 -0.00049 -0.00037 0.00015 0.00008 0.00060 -0.00040 0.00000 0.00010 0.00050 0.00043 -0.00010 -0.00007 -0.00060 0.00037 -0.00003 -0.00009 -0.00049 0.00083 0.00069 0.00030 0.00016 0.00084 0.00061 0.00043 0.00020 -0.00085 -0.00071 -0.00032 -0.00018 -0.00082 -0.00059 -0.00042 -0.00019 2.39257 2.60994 2.84176 2.84091 2.78969 2.80637 2.68225 2.68224 2.68186 2.68186 2.62876 2.06327 2.60170 2.06089 2.80982 2.76795 2.06169 2.67033 2.07075 2.67012 2.07074 2.67034 2.07075 2.67011 2.07073 2.67174 2.07041 2.67175 2.07040 2.67173 2.07041 2.67176 2.07040 2.07008 2.07013 2.11577 2.12418 2.11994 2.03907 2.20263 2.21863 1.86192 2.10255 2.10239 2.07810 2.10197 2.10210 2.07900 1.87998 2.18379 2.21941 1.88761 2.16903 2.22654 1.89815 2.18743 2.19761 1.89712 2.23299 2.15308 2.10148 2.08829 2.09338 2.10100 2.08834 2.09381 2.10148 2.08824 2.09343 2.10100 2.08837 2.09378 2.09898 2.08807 2.09613 2.09889 2.08817 2.09611 2.09898 2.08807 2.09613 2.09890 2.08817 2.09611 2.08734 2.09792 2.09792 2.08758 2.09780 2.09780 2.17102 2.10565 2.00652 0.00022 -3.14136 3.14146 -0.00012 -1.58276 1.57724 1.55917 -1.56402 -1.57712 1.58123 1.56414 -1.56070 3.14155 0.00005 -0.00005 -3.14156 -3.14156 -0.00002 0.00005 3.14159 -3.12383 0.02633 -0.00038 -3.13341 3.12376 -0.02628 0.00031 3.13346 -3.12377 0.02631 0.00129 -3.13181 3.12381 -0.02638 -0.00125 3.13174 0.00004 -3.14153 3.14154 -0.00003 -0.00002 3.14155 -3.14156 0.00001 -0.00001 -3.14158 3.14156 -0.00001 -3.14114 -0.00039 0.00048 3.14122 0.00195 -3.13587 3.13496 -0.00286 0.00108 -3.13611 3.13416 -0.00304 -0.00182 3.13599 -3.13494 0.00286 -0.00116 3.13603 -3.13413 0.00306 -0.00343 3.14081 3.13437 -0.00458 -0.00349 -3.14151 3.13369 -0.00434 0.00336 -3.14087 -3.13442 0.00452 0.00353 3.14155 -3.13364 0.00438 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000517 0.000085 0.007988 0.001753 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.102998e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 3 4 5 6 7 10 12 11 13 8 21 9 22 9 20 23 14 24 15 25 16 26 17 27 18 28 19 29 18 30 19 31 32 33 34 1.2662 1.3815 1.504 1.5036 1.4761 1.4848 1.4194 1.4194 1.4192 1.4192 1.3911 1.0919 1.377 1.0907 1.4869 1.4648 1.0911 1.4131 1.0959 1.413 1.0959 1.4131 1.0959 1.413 1.0959 1.4139 1.0957 1.4139 1.0957 1.4139 1.0957 1.4139 1.0957 1.0955 1.0955 1.12 -DE/DX = -0.0005|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002 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 3 3 4 2 2 6 2 2 10 2 2 11 3 3 8 3 3 9 6 6 9 7 7 8 4 4 14 5 5 15 4 4 16 5 5 17 10 10 18 11 11 19 12 12 18 13 13 19 14 14 16 15 15 17 1 1 8 2 2 2 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 4 5 5 6 7 7 10 12 12 11 13 13 8 21 21 9 22 22 9 20 20 8 23 23 14 24 24 15 25 25 16 26 26 17 27 27 18 28 28 19 29 29 18 30 30 19 31 31 16 32 32 17 33 33 8 34 34 121.7192 121.4725 116.8083 126.1941 127.1281 106.6778 120.4707 120.4651 119.0553 120.4408 120.4455 119.1064 107.7295 125.0565 127.214 108.1628 124.2346 127.6026 108.7487 125.4553 125.796 108.6813 128.003 123.3158 120.4143 119.6421 119.9417 120.3869 119.6455 119.9656 120.4144 119.6405 119.9431 120.3868 119.6467 119.9644 120.2635 119.6341 120.1022 120.2582 119.6402 120.1013 120.2632 119.6343 120.1022 120.2582 119.6402 120.1012 119.5888 120.2055 120.2055 119.603 120.1983 120.1983 124.3829 120.6513 114.9658 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 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 4 4 5 5 3 3 5 5 3 3 4 4 2 2 7 7 2 2 6 6 2 2 12 12 2 2 10 10 2 2 13 13 2 2 11 11 3 3 21 21 3 3 22 22 6 6 20 20 6 6 9 9 4 4 24 24 5 5 25 25 4 4 26 26 5 5 27 27 10 10 28 28 11 11 29 29 12 12 30 30 13 13 31 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 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 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 8 8 8 8 9 9 9 9 9 9 9 9 20 20 20 20 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 6 7 6 7 10 12 10 12 11 13 11 13 8 21 8 21 9 22 9 22 14 24 14 24 16 26 16 26 15 25 15 25 17 27 17 27 9 20 9 20 8 23 8 23 7 23 7 23 1 34 1 34 18 28 18 28 19 29 19 29 18 30 18 30 19 31 19 31 16 32 16 32 17 33 17 33 14 32 14 32 15 33 15 0.0088 -179.993 179.9969 -0.005 -90.6404 90.4504 89.371 -89.5381 -90.4229 90.5687 89.5657 -89.4426 180.0012 0.0014 0.0027 -179.9971 -180.0014 -0.0007 -0.003 179.9978 -178.943 1.5735 -0.0186 -179.5021 178.9407 -1.5716 0.0162 179.504 -178.9445 1.5706 0.0771 -179.4078 178.9458 -1.5732 -0.0757 179.4053 -0.0015 -180.0002 179.9983 -0.0004 0.0021 180.0003 -179.9987 -0.0006 -0.0004 -179.9986 179.9983 0.0 -180.0029 0.0054 -0.0014 180.007 0.1333 -179.6804 179.6154 -0.1984 0.0848 -179.686 179.5681 -0.2027 -0.1287 179.6846 -179.6149 0.1984 -0.0877 179.6831 -179.567 0.2037 -0.244 179.9156 179.5688 -0.2715 -0.2477 -180.0302 179.5221 -0.2604 0.2417 -179.9179 -179.5707 0.2696 0.2491 180.0316 -179.5206 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 244.20269999999988 AuxInfo=1/0/N:18,19,14,16,15,17,10,12,11,13,9,7,6,20,8,4,5,3,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1/rA:34O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s3;s6;s7s8;s4;s5;s4;s5;s10;s11;s12;s13;s14s16;s15s17;s1s8;s6;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.968291 0.000000 4.653067 1.344526 0.000000 6.665495 1.483512 2.479954 0.000000 7.063572 1.483333 2.479333 2.503608 0.000000 3.631015 2.533979 1.487337 3.034509 3.893512 0.000000 4.266664 2.542764 1.486977 3.898896 3.050855 2.365614 0.000000 2.366360 3.604894 2.306921 4.351152 4.762891 1.360980 2.308591 0.000000 2.962496 3.608615 2.308135 4.762599 4.360388 2.317320 1.354375 1.482275 0.000000 7.185761 2.498644 3.348510 1.402591 3.343468 3.681025 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186.7236 47.0717 -0.0009 34.5820 33.7831 0.0261 20.3792 9.2714 0.0159 -0.0053 -5598.1128 -2841.4311 -561.7146 -679.1586 -0.4681 -37.6199 -0.0492 -0.1634 -0.0633 -1330.0230 -833.5009 -571.2535 -0.1379 -0.0760 -48.8637 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 0 244.20269999999988 AuxInfo=1/0/N:18,19,14,16,15,17,10,12,11,13,9,7,6,20,8,4,5,3,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1/rA:34O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s3;s6;s7s8;s4;s5;s4;s5;s10;s11;s12;s13;s14s16;s15s17;s1s8;s6;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.067547 0.000000 4.720676 1.381471 0.000000 6.741102 1.504040 2.520995 0.000000 7.174161 1.503578 2.517564 2.561783 0.000000 3.696630 2.548634 1.476064 3.045154 3.917767 0.000000 4.372414 2.566976 1.484813 3.934828 3.064292 2.375166 0.000000 2.417370 3.650610 2.316143 4.395286 4.808525 1.391102 2.327848 0.000000 3.053791 3.654912 2.318527 4.813141 4.399010 2.340054 1.377028 1.486941 0.000000 7.267987 2.538119 3.407792 1.419418 3.418012 3.710602 4.782536 5.037552 5.570494 0.000000 7.851860 2.537161 3.401921 3.419031 1.419214 4.764596 3.724373 5.563196 5.037330 4.498995 0.000000 7.264811 2.538048 3.406315 1.419417 3.419336 3.707888 4.781254 5.034764 5.568419 2.446718 3.777196 0.000000 7.853724 2.537221 3.403066 3.418063 1.419214 4.765557 3.726491 5.564785 5.039494 3.774139 2.447009 4.499405 0.000000 8.205904 3.836678 4.690030 2.458159 4.670852 4.758671 6.118783 6.108421 6.820313 1.413124 5.588851 2.824242 5.023880 0.000000 9.042694 3.835511 4.683794 4.671210 2.457545 6.101507 4.771483 6.813352 6.108181 5.587691 1.413008 5.026360 2.824396 6.625972 0.000000 8.203131 3.836634 4.688974 2.458163 4.671809 4.756587 6.117797 6.106156 6.818642 2.824247 5.026761 1.413127 5.588624 2.443859 6.160535 0.000000 9.044293 3.835549 4.684615 4.670510 2.457543 6.102248 4.773117 6.814635 6.109945 5.023226 2.824394 5.588793 1.413006 6.157519 2.444052 6.626428 0.000000 8.641127 4.348178 5.219579 2.844279 5.189917 5.209246 6.692723 6.583680 7.371171 2.451520 5.813525 2.451517 5.811910 1.413902 6.878633 1.413899 6.877285 0.000000 9.589219 4.346809 5.213809 5.189181 2.843364 6.676102 5.223506 7.365531 6.585211 5.810751 2.451361 5.813004 2.451362 6.876686 1.413910 6.878563 1.413912 7.355852 0.000000 1.266237 5.022553 3.740697 5.557210 6.252360 2.538622 3.737327 1.464757 2.627612 6.067972 6.991140 6.064731 6.992695 6.964700 8.258273 6.961917 8.259574 7.376706 8.830129 0.000000 4.177914 2.927371 2.285261 2.854164 4.418559 1.091880 3.429600 2.228144 3.403713 3.334124 5.278782 3.330976 5.279185 4.122737 6.657995 4.120231 6.658309 4.470033 7.255239 2.919113 0.000000 5.270049 2.939049 2.283928 4.429975 2.870661 3.423865 1.090658 3.392559 2.217783 5.290889 3.346210 5.290305 3.348688 6.670009 4.135126 6.669553 4.137107 7.267148 4.484652 4.760924 4.442523 0.000000 2.910638 4.687710 3.385902 5.895018 5.279987 3.374451 2.221941 2.276811 1.091142 6.636939 5.820547 6.634863 5.822987 7.895884 6.766019 7.894164 6.768094 8.460320 7.199002 2.955929 4.400951 2.714349 0.000000 7.171810 2.745902 3.446980 2.180455 3.476024 3.821016 4.639364 5.001472 5.413673 1.095890 4.758306 3.440475 3.463659 2.178024 5.743385 3.920111 4.728092 3.443208 5.735132 6.044340 3.619592 5.090316 6.421439 0.000000 7.620804 2.744855 3.440525 3.478011 2.180304 4.621014 3.830707 5.404417 4.998473 4.759697 1.095883 3.468332 3.440600 5.746298 2.178172 4.733588 3.920247 5.739860 3.443234 6.755314 5.078067 3.626719 5.786160 5.205309 0.000000 7.166094 2.745757 3.444367 2.180438 3.478298 3.816332 4.636994 4.996480 5.409866 3.440465 3.468115 1.095891 4.759990 3.920107 4.732937 2.178043 5.746094 3.443216 5.739144 6.038566 3.614447 5.089209 6.417615 4.346989 2.866573 0.000000 7.624208 2.744974 3.442542 3.476358 2.180316 4.622784 3.834354 5.407322 5.002335 3.464431 3.440607 4.758985 1.095882 4.729621 3.920248 5.744774 2.178157 5.736998 3.443226 6.758172 5.078829 3.630759 5.790502 2.861220 4.346856 5.205768 0.000000 8.784389 4.711104 5.501920 3.447350 5.478537 5.507327 6.878999 6.794677 7.532683 2.174517 6.488340 3.919878 5.607341 1.095657 7.444579 3.438743 6.691679 2.180257 7.537120 7.566736 4.850746 7.424100 8.581716 2.501864 6.741443 5.015733 5.149542 0.000000 9.681522 4.710090 5.495308 5.479581 3.446872 6.861939 5.517592 7.524873 6.792773 6.487956 2.174477 5.610862 3.920027 7.445639 1.095655 6.696105 3.438876 7.540413 2.180252 8.937135 7.412322 4.860295 7.387972 6.739148 2.502241 5.153840 5.015867 8.308236 0.000000 8.779799 4.711040 5.500324 3.447354 5.479979 5.504138 6.877442 6.791068 7.530001 3.919883 5.611037 2.174522 6.488746 3.438744 6.695867 1.095658 7.445944 2.180255 7.540147 7.562198 4.846974 7.423372 8.578909 5.015738 5.154332 2.501894 6.740408 4.347425 7.083112 0.000000 9.684170 4.710145 5.496549 5.478526 3.446870 6.863109 5.520095 7.526932 6.795585 5.607106 3.920025 6.488591 2.174475 6.692197 3.438875 7.445460 1.095655 7.538240 2.180252 8.939267 7.412825 4.863280 7.391338 5.148282 5.015866 6.741468 2.502220 7.077780 4.347454 8.308977 0.000000 9.499763 5.443671 6.293350 3.939788 6.252777 6.191452 7.771637 7.544333 8.405739 3.444535 6.828386 3.444533 6.826667 2.181242 7.838977 2.181239 7.837499 1.095509 8.300082 8.234006 5.371898 8.361223 9.490986 4.348207 6.729903 4.348221 6.726850 2.514580 8.456142 2.514578 8.453720 0.000000 10.576631 5.442333 6.287315 6.252189 3.938902 7.755254 6.204365 8.399950 7.545280 6.825612 3.444364 6.828014 3.444365 7.837066 2.181195 7.839128 2.181197 8.300309 1.095538 9.862309 8.349406 5.385185 8.084917 6.724968 4.348276 6.729256 4.348264 8.452719 2.514467 8.456099 2.514467 9.202615 0.000000 2.074536 5.288900 4.163621 5.520464 6.657184 2.746937 4.505498 2.187398 3.579791 5.908822 7.434675 5.905360 7.435814 6.607282 8.768888 6.604231 8.769843 6.934260 9.370947 1.119981 2.682946 5.578467 4.043560 5.979921 7.152683 5.973856 7.154794 7.160310 9.458315 7.155324 9.459885 7.693197 10.434940 0.000000 0.3821586 0.2538766 0.1713232 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= 221 221 221 221 221 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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= 11026 NPrTT= 57078 LenC2= 9801 LenP2D= 31976. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 8.82D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 220 220 220 220 220 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -806.209582414639 -806.304274393009 -0.094691978370 -806.354091111462 -0.049816718453 -804.075999546750 2.278091564713 -806.286924886357 -2.210925339607 -806.459847699821 -0.172922813464 -806.487612284095 -0.027764584274 -806.493734163407 -0.006121879312 -806.494531184423 -0.000797021016 -806.494630150451 -0.000098966028 -806.494584223870 0.000045926580 -806.494583309423 0.000000914447 -806.494584793264 -0.000001483840 -806.494584937434 -0.000000144171 -806.494585054165 -0.000000116731 -806.494585064255 -0.000000010090 -806.494585064706 -0.000000000451 -806.494585064784 -0.000000000078 -806.494585064801 -0.000000000017 -806.494585065 19 8.033299176208e+02 -4.559788098426e+03 1.607413690940e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 402653184 MDV= 61701208 LenX= 61701208 LenY= 61648783 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.02084835e+00 9.90022298e-01 5.85784746e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 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 -0.052818741 -0.055279401 -0.000030213 0.021051066 0.010132870 0.000003227 -0.037037431 -0.014552698 0.000010581 -0.004199830 -0.006556400 -0.000005156 -0.007874866 0.000853052 -0.000004399 0.024172561 0.008119036 -0.000004042 0.016454539 0.009248918 -0.000004533 -0.018182392 -0.011353647 0.000006464 -0.014323919 0.002453206 -0.000005703 0.000470229 -0.001675641 -0.006091784 -0.001071512 0.001237374 0.005943344 0.000457623 -0.001678263 0.006093289 -0.001063514 0.001242837 -0.005942914 0.001021087 0.005473501 -0.009163772 0.004747404 -0.002654947 0.009124890 0.001012772 0.005475012 0.009163946 0.004752751 -0.002647963 -0.009124819 0.001540343 0.010817122 0.000001968 0.009200316 -0.005667964 0.000001067 0.052271399 0.042640398 0.000025792 -0.004072369 0.011486395 0.000001190 0.006562810 -0.010263021 0.000001663 -0.003748684 -0.009685597 -0.000000277 -0.000858969 -0.002390471 -0.003776812 -0.002395212 0.001012624 0.003840459 -0.000862858 -0.002392222 0.003774844 -0.002392255 0.001014097 -0.003841566 0.000087597 0.002225663 -0.003832353 0.001800744 -0.001352959 0.003873625 0.000084133 0.002225420 0.003832561 0.001802692 -0.001350957 -0.003873197 0.000611077 0.004694883 0.000000590 0.004045696 -0.002585541 0.000000421 -0.001244287 0.011735285 0.000001622 0.055279401 0.012496131 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -806.505509385704 -806.505612002655 -0.000102616951 -806.505547685947 0.000064316708 -806.505637060584 -0.000089374637 -806.505641131643 -0.000004071059 -806.505596656835 0.000044474808 -806.505596534452 0.000000122383 -806.505596725425 -0.000000190973 -806.505597163874 -0.000000438449 -806.505597203729 -0.000000039855 -806.505597205451 -0.000000001722 -806.505597205556 -0.000000000106 -806.505597205657 -0.000000000100 -806.505597205640 0.000000000017 -806.505597206 14 8.022836875131e+02 -4.525044764222e+03 1.590635424507e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 402653184 MDV= 61701208 LenX= 61701208 LenY= 61648783 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= 26106 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 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 -18.751693 -9.975453 -9.956094 -9.936759 -9.935713 -9.933760 -9.922957 -9.922939 -9.921956 -9.921937 -9.921608 -9.921567 -9.920530 -9.920489 -9.920448 -9.919622 -9.919370 -9.918175 -9.907720 -9.904834 -0.938267 -0.814046 -0.793395 -0.788809 -0.741177 -0.690719 -0.690274 -0.688184 -0.673790 -0.657626 -0.609494 -0.564559 -0.564392 -0.556090 -0.554185 -0.530398 -0.495293 -0.489193 -0.477092 -0.453821 -0.448359 -0.425313 -0.425054 -0.411173 -0.409144 -0.397376 -0.389424 -0.387058 -0.385975 -0.365545 -0.357527 -0.355653 -0.345140 -0.340799 -0.334215 -0.326934 -0.325768 -0.323941 -0.314932 -0.314318 -0.302527 -0.244206 -0.242886 -0.239370 -0.237066 -0.230775 -0.205973 -0.195958 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0.909910 0.917387 0.918709 0.926940 0.930711 0.942611 0.965492 0.994302 1.013468 1.026211 1.039168 1.067262 1.075492 1.114460 1.119676 1.131946 1.175587 1.176038 1.183864 1.193203 1.228377 1.238816 1.275211 1.314590 1.328458 1.366812 1.403616 1.479194 1.531228 1.675212 22.242058 22.399449 22.404719 22.486344 22.524667 22.536412 22.541648 22.555699 22.571173 22.581831 22.628691 22.650109 22.666368 22.669601 22.718469 22.743167 22.757277 22.765619 22.782198 41.531986 29.117768 15.955753 15.953467 15.953816 15.953861 15.954078 15.953828 15.955549 15.953853 15.955579 15.955817 15.955913 15.955839 15.955902 15.956234 15.953444 15.956236 15.953841 15.955094 15.954628 2.663320 1.486524 1.496397 1.493732 1.556234 1.633070 1.600609 1.616669 1.682282 1.632884 1.641627 1.421171 1.542356 1.486190 1.581109 1.456218 1.217156 1.115969 1.068114 1.398042 1.279682 1.394763 1.316421 1.400081 1.355219 1.366546 1.178112 1.410043 1.196757 1.299778 1.156982 1.954233 1.368515 1.235182 1.041431 1.467857 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2.979783 2.668540 2.385885 2.369886 2.531745 2.289640 2.679292 2.588808 2.650495 2.899110 2.934247 2.930506 2.817412 2.985535 2.920832 2.816482 2.855479 2.833809 3.036568 3.029371 3.117029 2.916167 2.839359 2.948738 2.583463 2.953178 2.537210 2.666573 2.536297 2.672275 2.687532 2.820187 3.045462 2.895388 2.699695 2.690756 2.852346 2.836835 2.927277 2.979692 5.005488 57.412518 57.406877 57.407047 57.412030 57.399916 57.405924 57.406974 57.404601 57.398024 57.399104 57.389818 57.394878 57.399636 57.396351 57.404521 57.376193 57.392615 57.399734 57.385397 105.845120 8.022836875131D+02 PT1452.200S Fri Mar 9 23:23:22 2018 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 O 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 -0.175598 -0.059333 0.354649 0.322794 0.330548 -0.552464 -0.392728 0.355860 -0.374015 -0.382942 -0.384335 -0.383000 -0.384288 -0.231355 -0.229713 -0.231343 -0.229726 -0.242489 -0.242541 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22.76562 22.78220 41.53199 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 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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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13257 0.85913 0.97965 0.86500 1.20825 1.20885 0.93433 0.33667 0.33553 0.35411 1.17445 0.81365 0.75282 0.59015 0.93373 0.91406 0.70044 -0.02176 -0.04354 0.24829 1.17444 0.81383 0.75943 0.45067 0.91424 0.90449 0.76416 -0.20735 -0.19156 0.24600 1.17436 0.81383 0.75164 0.46372 0.78480 0.88923 0.92243 0.22297 -0.15868 -0.17622 1.17436 0.81383 0.75177 0.46225 0.86361 0.81077 0.92258 -0.04352 0.10604 -0.18092 1.17439 0.81387 0.74926 0.63967 0.90030 0.95429 0.73983 0.14060 0.19253 0.24029 1.17438 0.81403 0.75051 0.56117 0.93614 0.89507 0.77893 0.08804 0.14150 0.24520 1.17442 0.81398 0.76219 0.40101 0.91950 0.90271 0.76960 -0.12812 -0.22194 0.23821 1.17444 0.81404 0.75618 0.55994 0.92296 0.92088 0.74519 0.08674 0.14766 0.23595 1.17440 0.81400 0.75225 0.55378 0.76567 0.91706 0.92551 0.23781 0.06118 0.17251 1.17440 0.81401 0.75231 0.55410 0.87505 0.80799 0.92530 0.11029 0.19051 0.17132 1.17440 0.81400 0.75225 0.55380 0.76569 0.91705 0.92549 0.23789 0.06124 0.17254 1.17440 0.81401 0.75231 0.55408 0.87498 0.80806 0.92531 0.11014 0.19057 0.17129 1.17442 0.81413 0.75592 0.52440 0.75235 0.91482 0.93502 0.24072 0.02414 0.08935 1.17442 0.81413 0.75601 0.52321 0.86806 0.79929 0.93490 0.08468 0.17976 0.08936 1.17442 0.81413 0.75593 0.52439 0.75235 0.91482 0.93502 0.24061 0.02415 0.08943 1.17442 0.81413 0.75600 0.52322 0.86808 0.79927 0.93490 0.08494 0.17959 0.08931 1.17442 0.81416 0.75538 0.53943 0.75486 0.93802 0.90893 0.24117 0.14249 -0.03037 1.17442 0.81416 0.75539 0.53926 0.88670 0.80621 0.90892 0.17025 0.21372 -0.03046 1.17460 0.81394 0.78952 0.49866 0.90070 0.92878 0.66664 0.11610 0.17022 0.18251 0.51043 0.21775 0.51186 0.22764 0.51041 0.21876 0.51516 0.24710 0.51516 0.24854 0.51515 0.24698 0.51516 0.24863 0.51535 0.25296 0.51538 0.25331 0.51535 0.25295 0.51538 0.25332 0.51530 0.25141 0.51534 0.25176 0.51260 0.31583 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 O 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 -0.214076 -0.062302 0.371653 0.311918 0.319226 -0.545038 -0.384984 0.368444 -0.363973 -0.374175 -0.375275 -0.374347 -0.375134 -0.225284 -0.223829 -0.225250 -0.223871 -0.238496 -0.238568 -0.241666 0.271814 0.260505 0.270828 0.237742 0.236307 0.237867 0.236207 0.231686 0.231309 0.231693 0.231304 0.233289 0.232900 0.171574 0.00000 2.26649442e+00 1.00641879e+00 -1.45200382e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.7609 2.5581 -0.0004 6.3033 -143.2596 -106.1271 -105.9565 -17.2746 -0.0149 -0.0061 -24.8118 12.3206 12.4912 -17.2746 -0.0149 -0.0061 221.9961 49.6635 -0.0266 35.5937 34.8197 -0.0819 22.4061 9.8885 0.0302 -0.0616 -5911.6754 -2921.6507 -568.6952 -705.5060 0.4283 -15.5571 0.1010 0.2891 0.0828 -1359.0401 -855.6111 -587.5578 0.0110 0.0925 -46.6791 0 -806.5055972 4.099E-9 1.234E-4 -18.4469958,9.1600779,9.2869179,-12.8432505,-0.0110696,-0.0045105 C01 [X(C19H14O1)] 2.2664944 1.0064188 -0.0001452 @ 0.000367325 0.000360211 0.000005311 -0.000260290 -0.000156199 -0.000001977 0.000473737 0.000282663 0.000012666 0.000021933 -0.000016511 -0.000007459 0.000010477 0.000025505 -0.000010528 -0.000207914 0.000227809 0.000004204 -0.000193806 -0.000302855 0.000004126 0.000104985 -0.000419585 0.000003429 0.000262802 0.000140442 -0.000000909 -0.000057282 -0.000053659 -0.000058270 -0.000088586 -0.000012998 0.000061212 -0.000077386 -0.000054693 0.000061030 -0.000078308 -0.000002597 -0.000058642 0.000036771 0.000005229 0.000027175 0.000031158 0.000023679 -0.000030125 0.000037944 0.000008505 -0.000029357 0.000029244 0.000024748 0.000028589 -0.000026894 -0.000043889 0.000001735 -0.000045552 0.000009543 0.000000933 -0.000435474 0.000144328 -0.000015745 -0.000113915 -0.000041867 -0.000000714 -0.000084059 -0.000012660 -0.000000420 0.000154819 0.000014557 -0.000000358 0.000033333 0.000036758 0.000049393 0.000049625 0.000003483 -0.000051157 0.000033425 0.000034314 -0.000050334 0.000050637 0.000001755 0.000050499 -0.000006142 -0.000003653 0.000030692 -0.000001402 0.000008051 -0.000030732 -0.000005102 -0.000003793 -0.000030593 -0.000001695 0.000007502 0.000030848 -0.000032295 -0.000041333 0.000000015 -0.000046940 0.000011473 -0.000000017 0.000064827 -0.000204261 0.000005478 244.20269999999988 AuxInfo=1/0/N:18,19,14,16,15,17,10,12,11,13,9,7,6,20,8,4,5,3,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1/rA:34O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s3;s6;s7s8;s4;s5;s4;s5;s10;s11;s12;s13;s14s16;s15s17;s1s8;s6;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000274530 EM64L-G09RevD.01 9-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C19H14O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 244.20269999999988 0 1 AuxInfo=1/0/N:18,19,14,16,15,17,10,12,11,13,9,7,6,20,8,4,5,3,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1/rA:34O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s3;s6;s7s8;s4;s5;s4;s5;s10;s11;s12;s13;s14s16;s15s17;s1s8;s6;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17612.inp" -scrdir="/scratch/" chk=000274530-Freq.chk nprocshared=4 mem=3GB #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 000274530 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 16 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 15.9949146 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 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 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| 0.000504 0.000137 0.015218 0.004682 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.673743e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1325.6200784081 228 536 228 68 68 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 34 34 34 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 0 244.20269999999988 AuxInfo=1/0/N:18,19,14,16,15,17,10,12,11,13,9,7,6,20,8,4,5,3,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1/rA:34O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s3;s6;s7s8;s4;s5;s4;s5;s10;s11;s12;s13;s14s16;s15s17;s1s8;s6;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.067547 0.000000 4.720676 1.381470 0.000000 6.741102 1.504040 2.520995 0.000000 7.174161 1.503579 2.517564 2.561783 0.000000 3.696630 2.548634 1.476064 3.045154 3.917767 0.000000 4.372414 2.566976 1.484813 3.934828 3.064292 2.375166 0.000000 2.417370 3.650610 2.316143 4.395286 4.808525 1.391102 2.327848 0.000000 3.053791 3.654911 2.318527 4.813141 4.399010 2.340054 1.377028 1.486940 0.000000 7.267988 2.538119 3.407792 1.419418 3.418012 3.710602 4.782536 5.037552 5.570494 0.000000 7.851861 2.537162 3.401921 3.419031 1.419214 4.764596 3.724373 5.563196 5.037330 4.498995 0.000000 7.264811 2.538048 3.406315 1.419417 3.419336 3.707889 4.781255 5.034764 5.568419 2.446719 3.777197 0.000000 7.853724 2.537221 3.403065 3.418063 1.419214 4.765556 3.726491 5.564785 5.039495 3.774138 2.447009 4.499405 0.000000 8.205905 3.836677 4.690030 2.458159 4.670851 4.758671 6.118784 6.108422 6.820313 1.413124 5.588851 2.824241 5.023879 0.000000 9.042694 3.835511 4.683794 4.671210 2.457545 6.101506 4.771482 6.813352 6.108180 5.587690 1.413008 5.026359 2.824395 6.625971 0.000000 8.203131 3.836634 4.688974 2.458162 4.671808 4.756587 6.117797 6.106156 6.818642 2.824247 5.026761 1.413126 5.588623 2.443858 6.160535 0.000000 9.044293 3.835549 4.684615 4.670510 2.457543 6.102248 4.773116 6.814635 6.109945 5.023225 2.824394 5.588793 1.413006 6.157519 2.444052 6.626428 0.000000 8.641128 4.348178 5.219579 2.844279 5.189917 5.209246 6.692724 6.583681 7.371171 2.451520 5.813525 2.451517 5.811909 1.413902 6.878632 1.413899 6.877284 0.000000 9.589219 4.346809 5.213809 5.189181 2.843364 6.676102 5.223505 7.365531 6.585211 5.810751 2.451361 5.813004 2.451361 6.876686 1.413910 6.878563 1.413912 7.355852 0.000000 1.266237 5.022553 3.740697 5.557210 6.252361 2.538622 3.737328 1.464757 2.627612 6.067972 6.991140 6.064731 6.992695 6.964700 8.258273 6.961917 8.259574 7.376706 8.830129 0.000000 4.177914 2.927370 2.285261 2.854164 4.418558 1.091880 3.429600 2.228145 3.403713 3.334124 5.278782 3.330976 5.279184 4.122737 6.657994 4.120231 6.658309 4.470033 7.255238 2.919113 0.000000 5.270049 2.939049 2.283928 4.429975 2.870661 3.423865 1.090658 3.392559 2.217784 5.290889 3.346210 5.290305 3.348688 6.670009 4.135126 6.669553 4.137107 7.267148 4.484652 4.760924 4.442523 0.000000 2.910639 4.687710 3.385902 5.895017 5.279987 3.374450 2.221941 2.276810 1.091141 6.636938 5.820546 6.634863 5.822986 7.895884 6.766019 7.894163 6.768093 8.460320 7.199001 2.955930 4.400951 2.714349 0.000000 7.171811 2.745903 3.446980 2.180456 3.476025 3.821017 4.639364 5.001473 5.413674 1.095890 4.758307 3.440475 3.463658 2.178024 5.743385 3.920111 4.728092 3.443208 5.735132 6.044341 3.619592 5.090316 6.421439 0.000000 7.620804 2.744855 3.440525 3.478011 2.180304 4.621014 3.830707 5.404417 4.998473 4.759697 1.095883 3.468333 3.440600 5.746297 2.178171 4.733588 3.920247 5.739860 3.443234 6.755314 5.078066 3.626719 5.786160 5.205309 0.000000 7.166094 2.745757 3.444366 2.180437 3.478297 3.816331 4.636994 4.996480 5.409866 3.440465 3.468115 1.095890 4.759989 3.920106 4.732937 2.178043 5.746094 3.443216 5.739144 6.038565 3.614447 5.089209 6.417614 4.346989 2.866573 0.000000 7.624208 2.744974 3.442541 3.476358 2.180316 4.622784 3.834353 5.407322 5.002335 3.464430 3.440607 4.758985 1.095882 4.729622 3.920247 5.744773 2.178156 5.736998 3.443226 6.758172 5.078828 3.630758 5.790501 2.861220 4.346856 5.205768 0.000000 8.784390 4.711104 5.501920 3.447350 5.478536 5.507327 6.878999 6.794678 7.532684 2.174517 6.488340 3.919877 5.607341 1.095658 7.444579 3.438742 6.691679 2.180257 7.537119 7.566736 4.850746 7.424100 8.581715 2.501863 6.741442 5.015733 5.149542 0.000000 9.681522 4.710090 5.495308 5.479580 3.446872 6.861939 5.517592 7.524873 6.792773 6.487955 2.174477 5.610862 3.920027 7.445638 1.095655 6.696104 3.438877 7.540413 2.180252 8.937136 7.412321 4.860295 7.387971 6.739148 2.502241 5.153840 5.015867 8.308235 0.000000 8.779799 4.711040 5.500324 3.447354 5.479978 5.504138 6.877442 6.791068 7.530001 3.919883 5.611037 2.174522 6.488745 3.438744 6.695866 1.095658 7.445944 2.180255 7.540147 7.562198 4.846973 7.423371 8.578909 5.015738 5.154332 2.501894 6.740408 4.347425 7.083112 0.000000 9.684170 4.710145 5.496548 5.478526 3.446870 6.863108 5.520095 7.526932 6.795585 5.607105 3.920025 6.488591 2.174475 6.692196 3.438875 7.445460 1.095654 7.538239 2.180252 8.939267 7.412824 4.863279 7.391337 5.148281 5.015865 6.741468 2.502219 7.077780 4.347455 8.308977 0.000000 9.499764 5.443671 6.293350 3.939788 6.252777 6.191452 7.771638 7.544334 8.405739 3.444536 6.828386 3.444533 6.826666 2.181242 7.838977 2.181239 7.837499 1.095510 8.300082 8.234006 5.371898 8.361223 9.490986 4.348207 6.729903 4.348221 6.726850 2.514580 8.456142 2.514578 8.453720 0.000000 10.576632 5.442334 6.287315 6.252190 3.938902 7.755254 6.204365 8.399951 7.545281 6.825612 3.444364 6.828014 3.444365 7.837066 2.181195 7.839128 2.181198 8.300309 1.095538 9.862309 8.349405 5.385185 8.084916 6.724969 4.348276 6.729255 4.348265 8.452719 2.514467 8.456099 2.514468 9.202616 0.000000 2.074536 5.288899 4.163621 5.520464 6.657184 2.746937 4.505498 2.187397 3.579791 5.908822 7.434674 5.905360 7.435813 6.607282 8.768888 6.604231 8.769842 6.934261 9.370946 1.119980 2.682946 5.578467 4.043559 5.979922 7.152683 5.973856 7.154793 7.160310 9.458314 7.155324 9.459884 7.693197 10.434940 0.000000 C19H14O 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 0 244.20269999999988 AuxInfo=1/0/N:18,19,14,16,15,17,10,12,11,13,9,7,6,20,8,4,5,3,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1/rA:34O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s3;s6;s7s8;s4;s5;s4;s5;s10;s11;s12;s13;s14s16;s15s17;s1s8;s6;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3821586 0.2538766 0.1713232 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= 11026 NPrTT= 57078 LenC2= 9801 LenP2D= 31976. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 8.82D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 220 220 220 220 220 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -806.230644994017 -806.214862506799 0.015782487217 -805.743974858208 0.470887648592 -806.403004669168 -0.659029810960 -806.326326948648 0.076677720520 -806.485234938494 -0.158907989846 -806.502073647710 -0.016838709215 -806.504731905502 -0.002658257792 -806.505558010134 -0.000826104632 -806.505635758533 -0.000077748399 -806.505715822758 -0.000080064225 -806.505725391014 -0.000009568256 -806.505609486208 0.000115904806 -806.505608132495 0.000001353713 -806.505609954248 -0.000001821752 -806.505609953602 0.000000000646 -806.505610026916 -0.000000073314 -806.505610034757 -0.000000007841 -806.505610035527 -0.000000000770 -806.505610035605 -0.000000000077 -806.505610035619 -0.000000000014 -806.505610036 21 8.022836440221e+02 -4.525044863114e+03 1.590635530649e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956733. IVT= 177682 IEndB= 177682 NGot= 402653184 MDV= 61700832 LenX= 61700832 LenY= 61648407 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= 26106 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346789172. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.09D-14 1.00D-09 XBig12= 8.80D+02 2.28D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.09D-14 1.00D-09 XBig12= 3.97D+02 3.47D+00. 102 vectors produced by pass 2 Test12= 1.09D-14 1.00D-09 XBig12= 2.09D+00 1.49D-01. 102 vectors produced by pass 3 Test12= 1.09D-14 1.00D-09 XBig12= 2.64D-03 5.40D-03. 86 vectors produced by pass 4 Test12= 1.09D-14 1.00D-09 XBig12= 6.24D-07 6.75D-05. 15 vectors produced by pass 5 Test12= 1.09D-14 1.00D-09 XBig12= 2.53D-11 4.59D-07. 3 vectors produced by pass 6 Test12= 1.09D-14 1.00D-09 XBig12= 3.70D-15 7.94D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 512 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 214.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 271.141 3.671 217.462 -0.069 -0.019 155.857 561.212 48.934 390.691 -0.222 -0.057 336.497 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2742.100S Fri Mar 9 23:35:15 2018 -18.75169 -9.97545 -9.95610 -9.93676 -9.93574 -9.93376 -9.92295 -9.92293 -9.92196 -9.92194 -9.92160 -9.92156 -9.92053 -9.92049 -9.92045 -9.91962 -9.91938 -9.91818 -9.90771 -9.90482 -0.93826 -0.81405 -0.79339 -0.78881 -0.74118 -0.69072 -0.69027 -0.68819 -0.67379 -0.65762 -0.60949 -0.56456 -0.56439 -0.55609 -0.55419 -0.53039 -0.49529 -0.48919 -0.47709 -0.45382 -0.44836 -0.42531 -0.42505 -0.41117 -0.40915 -0.39738 -0.38942 -0.38706 -0.38598 -0.36554 -0.35753 -0.35565 -0.34514 -0.34080 -0.33421 -0.32693 -0.32577 -0.32394 -0.31493 -0.31432 -0.30253 -0.24422 -0.24288 -0.23937 -0.23706 -0.23078 -0.20597 -0.19596 -0.12485 -0.06433 -0.06125 -0.05573 -0.04668 -0.04362 0.04056 0.05687 0.06993 0.07375 0.08360 0.09134 0.10395 0.11312 0.11645 0.11664 0.12043 0.12139 0.12749 0.13175 0.13399 0.14185 0.15934 0.16539 0.16806 0.17502 0.18223 0.18586 0.19194 0.19749 0.20711 0.21416 0.21529 0.23654 0.24255 0.24316 0.25678 0.26861 0.27109 0.27413 0.27605 0.28102 0.28374 0.28497 0.29327 0.29349 0.30496 0.30594 0.33160 0.33572 0.33733 0.33877 0.34720 0.34906 0.35161 0.35461 0.35826 0.36715 0.37231 0.37744 0.38168 0.39010 0.39075 0.40174 0.40447 0.40492 0.40827 0.41710 0.42630 0.42852 0.43460 0.45079 0.45814 0.46207 0.46805 0.47417 0.48993 0.49384 0.50463 0.51538 0.51547 0.52718 0.53019 0.53265 0.54940 0.58865 0.59096 0.59423 0.60804 0.61076 0.61447 0.62810 0.64473 0.65478 0.66038 0.66618 0.66888 0.67271 0.69670 0.71197 0.72991 0.74427 0.75554 0.76368 0.76560 0.80377 0.86203 0.86650 0.89385 0.90036 0.90989 0.91735 0.91870 0.92689 0.93070 0.94261 0.96549 0.99431 1.01351 1.02619 1.03915 1.06727 1.07545 1.11444 1.11964 1.13195 1.17558 1.17604 1.18388 1.19322 1.22841 1.23883 1.27525 1.31459 1.32846 1.36681 1.40361 1.47921 1.53124 1.67522 22.24206 22.39945 22.40472 22.48634 22.52467 22.53641 22.54165 22.55570 22.57118 22.58183 22.62868 22.65011 22.66636 22.66960 22.71847 22.74317 22.75728 22.76562 22.78219 41.53199 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 O 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 -0.214058 -0.062058 0.371622 0.311826 0.318764 -0.545056 -0.384805 0.368184 -0.363832 -0.374099 -0.375134 -0.374275 -0.374990 -0.225296 -0.223769 -0.225263 -0.223812 -0.238545 -0.238618 -0.241596 0.271783 0.260486 0.270828 0.237678 0.236296 0.237802 0.236197 0.231686 0.231300 0.231693 0.231294 0.233291 0.232913 0.171565 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 O C C C C C C C C C C C C C C C C C C C -0.214058 -0.062058 0.371622 0.311826 0.318764 -0.273274 -0.124320 0.368184 -0.093004 -0.136422 -0.138838 -0.136473 -0.138793 0.006390 0.007530 0.006431 0.007482 -0.005254 -0.005705 -0.070031 0.00000 2.35702382e+00 7.70766533e-01 4.09586491e-04 2.71141416e+02 3.67148928e+00 2.17461693e+02 -6.85664481e-02 -1.91994540e-02 1.55856947e+02 -63.4771 -50.9958 -8.6488 -0.0010 -0.0010 -0.0008 3.5704 6.8162 46.7249 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -63.4584 -50.9898 46.6980 49.4119 52.5614 81.7527 110.7361 157.5569 212.3099 213.4590 246.4906 249.5771 250.9281 311.8424 325.3288 387.6549 393.3815 474.6332 479.5687 543.8571 588.3513 604.2174 612.1999 622.8066 627.0276 659.0737 696.9244 705.8892 714.2350 720.6797 750.8203 758.1251 772.5770 834.1580 846.1062 850.0123 857.8006 892.2390 913.5891 918.9026 921.8308 947.7861 951.5604 971.1012 975.0945 979.9250 986.3181 987.7494 995.4894 996.7233 1025.5958 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