Gaussian 09 GINC-KIMIK2075 CBGUSER 000296104 EM64L-G09RevD.01 17-Apr-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 288.2154999999998 0 1 AuxInfo=1/0/N:15,23,21,22,19,20,13,9,8,10,11,16,17,12,18,7,6,5,14,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.3,15.3,16.3,18.3,19.3,20.1,22.1/rA:39OO1NN1C3CC3C3C3C3C3C3C3C3CC2CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6;s7s8;s5;s7;s11;s10s12;s1s2s3;s12;s4s6;s1;s17;s18;s18;s19;s20;s21s22;s6;s8;s9;s10;s11;s13;s15;s15;s15;s17;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19462.inp" -scrdir="/scratch/" chk=000296104.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 000296104 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 14 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 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 12 13 15 15 15 17 17 17 18 18 19 19 20 20 21 21 22 22 23 14 17 14 5 6 14 16 7 10 8 16 24 9 11 9 25 26 13 27 12 28 13 15 29 30 31 32 18 33 34 19 20 21 35 22 36 23 37 23 38 39 1.3853 1.4681 1.2122 1.4412 1.4963 1.4063 1.1533 1.4162 1.4069 1.5084 1.4789 1.1382 1.4636 1.4037 1.3391 1.0881 1.0917 1.3909 1.0955 1.3984 1.0896 1.4077 1.4934 1.0904 1.1001 1.0998 1.0976 1.5007 1.1075 1.1069 1.4031 1.402 1.3967 1.0945 1.398 1.0887 1.3991 1.0891 1.3985 1.0887 1.0888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 5 5 6 3 3 7 3 3 3 8 8 16 5 5 9 6 6 9 7 7 8 5 5 13 7 7 12 11 11 13 10 10 12 1 1 2 12 12 12 30 30 31 1 1 1 18 18 33 17 17 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 1 3 3 3 5 5 5 6 6 6 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 15 15 15 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 17 6 14 14 7 10 10 8 16 24 16 24 24 9 11 11 9 25 25 8 26 26 13 27 27 12 28 28 13 15 15 12 29 29 2 3 3 30 31 32 31 32 32 18 33 34 33 34 34 19 20 20 21 35 35 22 36 36 23 37 37 23 38 38 22 39 39 116.2447 119.2327 121.8151 118.951 118.5601 121.4151 120.024 112.3617 109.2336 107.9752 109.2239 109.6167 108.3436 119.8238 119.2637 120.9125 121.9339 114.9115 123.1512 120.9696 117.08 121.9496 119.7209 120.5604 119.7166 120.7948 119.2611 119.944 119.2638 120.9231 119.8131 120.9308 119.3556 119.7135 123.2683 108.985 127.7417 111.1664 111.3562 112.8839 107.2029 106.9549 106.968 109.4336 109.1278 100.4679 112.8624 113.9814 110.1909 119.8194 120.2615 119.9189 119.9504 119.7235 120.3235 119.9031 120.2803 119.8165 120.1031 119.8478 120.0491 120.1292 119.8717 119.999 119.9936 119.9953 120.011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A68 A69 4 4 16 16 6 6 30 30 -1 -2 180.4383 estimate D2E/DX2|estimate D2E/DX2 179.8963 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 17 17 14 14 14 6 6 14 14 5 5 5 14 14 14 5 5 6 6 3 3 10 10 3 3 7 7 3 3 16 16 24 24 5 5 11 11 5 5 9 9 6 6 25 25 5 5 27 27 7 7 28 28 11 11 15 15 11 11 11 13 13 13 1 1 33 33 34 34 17 17 20 20 17 17 19 19 18 18 35 35 18 18 36 36 19 19 37 37 20 20 38 38 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 14 14 17 17 17 5 5 5 5 6 6 6 6 6 6 14 14 14 14 7 7 7 7 10 10 10 10 8 8 8 8 8 8 9 9 9 9 11 11 11 11 9 9 9 9 13 13 13 13 12 12 12 12 13 13 13 13 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 2 3 18 33 34 7 10 7 10 8 16 24 8 16 24 1 2 1 2 9 11 9 11 13 27 13 27 9 25 9 25 9 25 8 26 8 26 12 28 12 28 7 26 7 26 12 29 12 29 13 15 13 15 10 29 10 29 30 31 32 30 31 32 19 20 19 20 19 20 21 35 21 35 22 36 22 36 23 37 23 37 23 38 23 38 22 39 22 39 21 39 21 39 5.4238 -175.3303 86.3853 -37.5622 -153.3845 21.8077 -158.5188 -157.7871 21.8864 -31.2212 90.1521 -152.2269 148.3853 -90.2414 27.3795 -178.8417 0.3611 1.5624 -179.2348 0.1321 -179.8099 -179.5461 0.5119 179.9043 -0.6289 -0.4269 179.0399 20.7509 -159.9008 -100.6279 78.7204 140.8094 -39.8423 -11.1389 168.5382 168.8021 -11.5208 -0.228 179.6647 179.8306 -0.2766 -0.4371 179.9018 -179.7311 0.6078 0.055 -179.8452 -179.4164 0.6834 -0.1391 179.8074 179.9689 -0.0846 0.2286 -179.8716 -179.7185 0.1813 -117.9613 122.5707 2.2283 61.9849 -57.4831 -177.8255 -82.3995 97.7542 39.3266 -140.5197 166.0198 -13.8265 -179.5103 1.0723 0.3366 -179.0808 179.3665 -0.7359 -0.4797 179.4179 0.0142 -179.9508 179.428 -0.5369 0.2728 -179.8154 -179.6253 0.2865 -0.2219 179.8541 179.743 -0.181 0.078 -179.998 -179.8336 0.0904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 213 234 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= 14535 NPrTT= 75222 LenC2= 12416 LenP2D= 39343. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 4.94D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 213 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00256 0.00771 0.00788 0.00860 0.01036 0.01494 0.01520 0.01540 0.01573 0.01630 0.01700 0.01795 0.01924 0.02035 0.02044 0.02074 0.02085 0.02087 0.02091 0.02097 0.02103 0.02105 0.02109 0.02112 0.02119 0.02122 0.02201 0.02223 0.05568 0.05907 0.06431 0.06650 0.06947 0.07174 0.07249 0.07356 0.08595 0.10150 0.11912 0.14000 0.15473 0.15917 0.15960 0.15997 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16009 0.16013 0.16040 0.16928 0.21291 0.21986 0.22001 0.22317 0.22521 0.23012 0.23460 0.23563 0.24190 0.24405 0.24864 0.24884 0.24988 0.25920 0.29823 0.30139 0.30472 0.31760 0.32383 0.32926 0.33045 0.33456 0.33682 0.33741 0.33971 0.34124 0.34241 0.34534 0.34619 0.34769 0.34865 0.34917 0.34953 0.34956 0.34973 0.35063 0.35469 0.36495 0.38613 0.39534 0.41265 0.41712 0.41935 0.43368 0.44273 0.44639 0.45336 0.45472 0.45797 0.45866 0.46314 0.48554 0.52871 0.55512 0.64472 0.87046 1.25950 RFO step: Lambda=-1.34512758D-07. 1 2 0.00106710 0.00000053 0.00000033 0.00000022 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 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 2.65511 2.85098 2.37415 2.72653 2.82000 2.64617 2.25443 2.70080 2.67320 2.87857 2.82717 2.08369 2.76763 2.68038 2.56916 2.06666 2.07138 2.66392 2.06050 2.66751 2.07375 2.68317 2.86892 2.07241 2.09079 2.09005 2.08524 2.85708 2.08426 2.08061 2.68270 2.67975 2.66846 2.07103 2.66980 2.07339 2.67428 2.07037 2.67290 2.07055 2.07091 2.01494 2.06870 2.13505 2.07898 2.05629 2.14339 2.08346 1.94975 1.94176 1.86418 1.92666 1.91940 1.85882 2.08731 2.08196 2.11387 2.09827 2.03982 2.14454 2.11587 2.06568 2.10159 2.09354 2.09562 2.09378 2.12925 2.06567 2.08826 2.05089 2.12154 2.11075 2.12725 2.07241 2.08352 2.15666 1.92497 2.20152 1.94158 1.94297 1.94729 1.86826 1.87890 1.88131 1.94392 1.87395 1.78994 1.95626 1.95907 1.93221 2.10049 2.10141 2.08128 2.09905 2.07984 2.10424 2.10327 2.08709 2.09283 2.09734 2.09165 2.09418 2.09349 2.09456 2.09512 2.09192 2.09621 2.09505 3.15082 3.12137 0.07355 -3.07717 1.60516 -0.54263 -2.57934 0.47256 -2.67949 -2.70183 0.42930 -0.67648 1.48540 -2.77594 2.49684 -1.62446 0.39738 -3.05003 0.08215 0.05857 -3.09243 -0.00578 3.12509 -3.13729 -0.00642 -3.13001 -0.01214 0.00098 3.11884 0.45011 -2.72614 -1.72025 1.38669 2.51692 -0.65933 -0.22467 2.92664 2.92785 -0.20403 0.00849 -3.13854 3.13919 -0.00784 -0.01990 3.11178 -3.12468 0.00700 0.00275 -3.13728 -3.11514 0.02802 -0.00480 3.13476 -3.14088 -0.00133 -0.00089 3.13913 -3.14046 -0.00044 -2.05651 2.14455 0.04201 1.08297 -0.99916 -3.10169 -1.51674 1.62578 0.58322 -2.55744 2.77061 -0.37005 3.13730 0.00697 -0.00521 -3.13554 -3.13870 0.00469 0.00381 -3.13598 0.00369 3.14149 3.13386 -0.01152 -0.00088 -3.13797 3.13891 0.00182 -0.00071 3.13754 -3.13850 -0.00025 -0.00069 -3.13895 3.13639 -0.00186 0.00011 -0.00006 0.00007 -0.00007 -0.00001 -0.00005 0.00004 -0.00002 -0.00002 0.00001 0.00001 0.00003 -0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00004 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00002 0.00003 -0.00001 0.00001 -0.00003 0.00001 -0.00002 -0.00001 -0.00003 -0.00001 -0.00004 0.00000 -0.00002 -0.00001 -0.00001 0.00005 0.00002 -0.00004 0.00003 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00007 -0.00006 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00007 -0.00001 -0.00002 -0.00001 -0.00004 0.00001 0.00007 -0.00005 -0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 0.00005 0.00004 -0.00010 -0.00004 -0.00004 0.00005 -0.00004 -0.00003 0.00001 0.00000 0.00005 -0.00004 -0.00005 0.00000 -0.00002 0.00000 -0.00006 0.00001 -0.00003 0.00002 0.00000 -0.00006 0.00001 -0.00001 0.00000 0.00000 -0.00007 -0.00002 -0.00001 -0.00005 -0.00003 -0.00004 0.00000 -0.00005 0.00000 -0.00004 0.00000 -0.00003 -0.00001 0.00000 0.00007 -0.00005 -0.00005 0.00009 -0.00006 0.00002 0.00004 -0.00009 0.00000 0.00008 0.00002 0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00006 0.00004 0.00002 -0.00001 0.00003 -0.00002 -0.00004 0.00000 0.00004 -0.00001 -0.00002 0.00003 0.00000 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-0.00003 0.00001 0.00001 -0.00002 -0.00002 0.00004 0.00008 0.00024 0.00081 0.00079 -0.00034 -0.00050 -0.00036 0.00037 0.00027 0.00033 0.00023 -0.00028 -0.00024 -0.00028 -0.00024 -0.00020 -0.00024 0.00053 0.00051 0.00049 0.00047 -0.00027 -0.00001 -0.00017 0.00009 -0.00001 0.00007 -0.00012 -0.00004 0.00011 0.00007 0.00003 -0.00001 0.00002 -0.00002 0.00013 -0.00008 -0.00013 -0.00034 -0.00008 0.00004 0.00018 0.00030 -0.00006 0.00016 -0.00001 0.00021 0.00015 0.00008 0.00007 0.00000 0.00011 0.00016 -0.00002 0.00003 -0.00014 -0.00007 -0.00019 -0.00012 0.00027 0.00030 0.00026 0.00033 0.00035 0.00031 -0.00033 -0.00041 -0.00018 -0.00027 -0.00036 -0.00045 0.00001 0.00032 0.00009 0.00041 -0.00004 -0.00007 -0.00013 -0.00016 0.00002 0.00014 -0.00030 -0.00018 0.00005 0.00003 0.00009 0.00007 -0.00009 0.00007 -0.00022 -0.00006 0.00006 -0.00010 0.00007 -0.00008 0.00021 -0.00023 0.00007 -0.00019 -0.00008 -0.00011 0.00006 -0.00006 -0.00004 0.00007 0.00004 0.00010 -0.00008 0.00001 0.00002 -0.00004 -0.00001 -0.00009 0.00003 -0.00005 0.00000 -0.00001 0.00000 0.00001 -0.00005 -0.00005 -0.00005 0.00007 -0.00002 0.00002 -0.00008 0.00003 -0.00004 -0.00003 -0.00006 -0.00001 -0.00010 -0.00001 -0.00003 -0.00003 -0.00002 -0.00002 -0.00006 -0.00004 0.00009 -0.00006 0.00008 -0.00001 -0.00019 0.00009 0.00001 0.00005 0.00010 -0.00006 -0.00004 0.00001 0.00003 -0.00010 0.00005 0.00004 0.00003 0.00006 -0.00009 -0.00002 -0.00003 0.00005 0.00002 -0.00005 0.00003 -0.00008 0.00004 0.00003 0.00008 -0.00006 -0.00002 -0.00006 0.00020 -0.00014 -0.00009 0.00001 -0.00010 0.00002 0.00008 0.00009 0.00033 0.00005 -0.00006 -0.00001 -0.00023 -0.00005 0.00030 -0.00022 -0.00008 0.00000 -0.00010 0.00009 0.00008 -0.00007 -0.00001 0.00006 -0.00004 -0.00001 -0.00004 0.00002 0.00003 -0.00002 -0.00002 0.00004 -0.00010 -0.00007 0.00085 0.00077 -0.00045 -0.00067 -0.00061 0.00077 0.00062 0.00053 0.00037 -0.00077 -0.00078 -0.00079 -0.00053 -0.00053 -0.00055 0.00099 0.00091 0.00073 0.00065 -0.00036 -0.00011 -0.00021 0.00003 0.00007 0.00011 -0.00008 -0.00004 0.00039 0.00025 0.00037 0.00022 0.00035 0.00021 0.00002 -0.00010 -0.00023 -0.00035 -0.00003 0.00005 0.00021 0.00029 -0.00007 0.00006 0.00009 0.00021 0.00014 0.00006 0.00010 0.00002 0.00008 0.00010 0.00000 0.00002 -0.00013 -0.00006 -0.00016 -0.00008 0.00034 0.00037 0.00032 0.00037 0.00040 0.00034 -0.00097 -0.00091 -0.00068 -0.00062 -0.00095 -0.00089 0.00012 0.00033 0.00006 0.00027 -0.00013 -0.00016 -0.00008 -0.00010 0.00001 0.00008 -0.00020 -0.00013 0.00001 0.00002 0.00004 0.00005 -0.00007 0.00007 -0.00015 0.00000 0.00006 -0.00009 0.00005 -0.00009 2.65531 2.85076 2.37422 2.72634 2.81992 2.64606 2.25450 2.70074 2.67315 2.87864 2.82721 2.08379 2.76755 2.68039 2.56918 2.06662 2.07137 2.66382 2.06053 2.66746 2.07376 2.68316 2.86892 2.07241 2.09074 2.08999 2.08518 2.85715 2.08424 2.08063 2.68262 2.67978 2.66843 2.07100 2.66974 2.07338 2.67418 2.07037 2.67287 2.07053 2.07089 2.01493 2.06865 2.13500 2.07907 2.05623 2.14347 2.08344 1.94956 1.94185 1.86419 1.92671 1.91950 1.85876 2.08727 2.08197 2.11390 2.09817 2.03987 2.14459 2.11590 2.06574 2.10151 2.09352 2.09558 2.09384 2.12926 2.06562 2.08829 2.05082 2.12158 2.11079 2.12733 2.07235 2.08351 2.15660 1.92517 2.20138 1.94149 1.94298 1.94719 1.86828 1.87898 1.88140 1.94424 1.87400 1.78988 1.95624 1.95884 1.93216 2.10079 2.10119 2.08121 2.09905 2.07974 2.10434 2.10335 2.08702 2.09282 2.09740 2.09161 2.09417 2.09345 2.09458 2.09515 2.09191 2.09619 2.09509 3.15072 3.12130 0.07440 -3.07640 1.60470 -0.54331 -2.57994 0.47334 -2.67887 -2.70131 0.42968 -0.67725 1.48463 -2.77674 2.49631 -1.62500 0.39683 -3.04904 0.08305 0.05931 -3.09178 -0.00614 3.12497 -3.13750 -0.00639 -3.12993 -0.01203 0.00089 3.11880 0.45050 -2.72589 -1.71988 1.38691 2.51728 -0.65912 -0.22465 2.92654 2.92763 -0.20438 0.00846 -3.13849 3.13940 -0.00755 -0.01997 3.11184 -3.12460 0.00721 0.00289 -3.13721 -3.11504 0.02804 -0.00471 3.13486 -3.14088 -0.00131 -0.00102 3.13907 -3.14061 -0.00052 -2.05617 2.14492 0.04233 1.08334 -0.99876 -3.10135 -1.51771 1.62487 0.58254 -2.55806 2.76966 -0.37094 3.13742 0.00729 -0.00515 -3.13527 -3.13883 0.00453 0.00374 -3.13608 0.00370 3.14157 3.13366 -0.01165 -0.00087 -3.13795 3.13895 0.00187 -0.00078 3.13761 -3.13865 -0.00025 -0.00064 -3.13903 3.13644 -0.00195 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000107 0.000020 0.003639 0.001067 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.513935e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 3 3 3 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 12 13 15 15 15 17 17 17 18 18 19 19 20 20 21 21 22 22 23 14 17 14 5 6 14 16 7 10 8 16 24 9 11 9 25 26 13 27 12 28 13 15 29 30 31 32 18 33 34 19 20 21 35 22 36 23 37 23 38 39 1.405 1.5087 1.2563 1.4428 1.4923 1.4003 1.193 1.4292 1.4146 1.5233 1.4961 1.1026 1.4646 1.4184 1.3595 1.0936 1.0961 1.4097 1.0904 1.4116 1.0974 1.4199 1.5182 1.0967 1.1064 1.106 1.1035 1.5119 1.1029 1.101 1.4196 1.4181 1.4121 1.0959 1.4128 1.0972 1.4152 1.0956 1.4144 1.0957 1.0959 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 14 5 5 6 3 3 7 3 3 3 8 8 16 5 5 9 6 6 9 7 7 8 5 5 13 7 7 12 11 11 13 10 10 12 1 1 2 12 12 12 30 30 31 1 1 1 18 18 33 17 17 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 1 3 3 3 5 5 5 6 6 6 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 15 15 15 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 17 6 14 14 7 10 10 8 16 24 16 24 24 9 11 11 9 25 25 8 26 26 13 27 27 12 28 28 13 15 15 12 29 29 2 3 3 30 31 32 31 32 32 18 33 34 33 34 34 19 20 20 21 35 35 22 36 36 23 37 37 23 38 38 22 39 39 115.4477 118.5279 122.3291 119.1168 117.8167 122.8073 119.3733 111.7124 111.2544 106.8098 110.3896 109.9735 106.5027 119.594 119.2873 121.1158 120.222 116.8731 122.8733 121.2306 118.3546 120.4124 119.951 120.07 119.965 121.9969 118.3541 119.6483 117.5074 121.5552 120.9372 121.8826 118.7402 119.3771 123.5675 110.2925 126.1377 111.2443 111.3238 111.5713 107.0437 107.6532 107.791 111.3784 107.3695 102.5559 112.0852 112.2466 110.7075 120.3495 120.4018 119.2487 120.2667 119.1658 120.5643 120.5085 119.5812 119.9102 120.1689 119.8428 119.9879 119.9482 120.0097 120.0416 119.8583 120.1038 120.0376 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 A68 4 16 6 30 -1 180.5288 -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 17 17 14 14 14 6 6 14 14 5 5 5 14 14 14 5 5 6 6 3 3 10 10 3 3 7 7 3 3 16 16 24 24 5 5 11 11 5 5 9 9 6 6 25 25 5 5 27 27 7 7 28 28 11 11 15 15 11 11 11 13 13 13 1 1 33 33 34 34 17 17 20 20 17 17 19 19 18 18 35 35 18 18 36 36 19 19 37 37 20 20 38 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 14 14 17 17 17 5 5 5 5 6 6 6 6 6 6 14 14 14 14 7 7 7 7 10 10 10 10 8 8 8 8 8 8 9 9 9 9 11 11 11 11 9 9 9 9 13 13 13 13 12 12 12 12 13 13 13 13 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 2 3 18 33 34 7 10 7 10 8 16 24 8 16 24 1 2 1 2 9 11 9 11 13 27 13 27 9 25 9 25 9 25 8 26 8 26 12 28 12 28 7 26 7 26 12 29 12 29 13 15 13 15 10 29 10 29 30 31 32 30 31 32 19 20 19 20 19 20 21 35 21 35 22 36 22 36 23 37 23 37 23 38 23 38 22 39 22 39 21 39 21 4.2141 -176.3086 91.9686 -31.0906 -147.7852 27.0757 -153.5232 -154.8037 24.5973 -38.7595 85.1073 -159.0497 143.0583 -93.0749 22.7681 -174.7539 4.7068 3.356 -177.1833 -0.3311 179.0543 -179.7535 -0.368 -179.3362 -0.6955 0.0559 178.6966 25.7894 -156.1961 -98.563 79.4514 144.209 -37.7766 -12.8726 167.6841 167.7535 -11.6899 0.4865 -179.8251 179.8623 -0.4493 -1.1399 178.2921 -179.0311 0.4009 0.1577 -179.7527 -178.4844 1.6052 -0.2748 179.6083 -179.9593 -0.0762 -0.051 179.8588 -179.9349 -0.025 -117.8293 122.8734 2.407 62.0497 -57.2475 -177.7139 -86.9028 93.1505 33.4163 -146.5304 158.7444 -21.2023 179.7542 0.3992 -0.2985 -179.6535 -179.8343 0.2688 0.2184 -179.6785 0.2113 179.9938 179.5572 -0.6603 -0.0504 -179.7924 179.8462 0.1042 -0.0406 179.7678 -179.8228 -0.0143 -0.0398 -179.8484 179.7021 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 288.2154999999998 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8.466068 7.065094 9.141902 7.730748 8.703016 9.237746 10.430587 11.082832 10.509072 6.412036 12.514734 7.955054 4.719843 3.449260 3.924687 2.178294 3.442354 1.095690 2.180115 6.033925 7.621815 9.356539 8.975678 11.041883 11.180859 13.220131 12.687770 12.905216 5.538666 4.779880 5.020580 2.507908 4.348092 0.000000 6.157512 6.689119 7.528979 9.938879 8.507382 7.772790 9.164418 8.285410 8.938129 9.077385 10.258925 10.753083 10.180227 6.674483 12.050979 8.941123 5.446590 3.934692 3.443376 3.441086 2.181597 2.180230 1.095880 6.931002 8.360474 9.519216 8.815889 10.871671 10.744468 12.855168 12.011953 12.459209 5.950561 5.951423 4.353474 4.347066 2.512423 2.511535 0.000000 0.4571346 0.1382088 0.1238568 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= 251 251 251 251 251 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 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= 14535 NPrTT= 75222 LenC2= 12308 LenP2D= 38791. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 5.28D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 250 250 250 250 250 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -991.841419614353 -991.719571817353 0.121847797000 -992.083063069272 -0.363491251919 -992.129887247101 -0.046824177829 -992.230316118084 -0.100428870983 -992.238261831785 -0.007945713702 -992.239833101335 -0.001571269549 -992.239996097182 -0.000162995847 -992.240029719093 -0.000033621911 -992.240251209928 -0.000221490835 -992.240256535484 -0.000005325556 -992.240253834993 0.000002700491 -992.240257307318 -0.000003472324 -992.240257448742 -0.000000141425 -992.240257455622 -0.000000006879 -992.240257455797 -0.000000000176 -992.240257455828 -0.000000000030 -992.240257455871 -0.000000000044 -992.240257456 18 9.882877287988e+02 -5.856723928760e+03 2.103137925150e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 227704 IEndB= 227704 NGot= 402653184 MDV= 402511027 LenX= 402511027 LenY= 402441942 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.97248386e-01 -4.65844784e-01 -1.42350358e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 8 7 7 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 1 0.006173745 -0.013101349 0.008477689 0.001463044 0.058836313 -0.024595056 -0.002121325 -0.000771520 -0.006245770 0.021632585 0.002522234 0.087530249 -0.010705270 0.001149129 0.005926450 -0.015366639 0.003153703 -0.004205149 -0.003605725 -0.008734849 0.002648954 -0.014527284 -0.011052545 0.004580058 0.013932701 0.008435847 -0.010216053 -0.010715706 0.008538763 0.006330412 -0.000088258 0.000347548 -0.000705611 0.006221716 0.001293332 -0.003165913 0.003968846 0.001957668 -0.002231313 0.010761983 -0.055149884 0.020280979 0.011012550 0.002817503 -0.004719489 -0.024439789 -0.003683979 -0.077306452 -0.006618749 0.002805102 0.011416083 -0.000414562 0.004729988 0.010856348 0.007241403 0.009438656 -0.002848254 -0.002171211 -0.003383235 0.003975970 0.002879406 0.004291823 -0.008451839 -0.007494142 -0.008104592 0.000215281 -0.005467138 -0.002048440 -0.009158990 0.019510447 0.006718375 0.002927370 0.000236125 -0.004718105 -0.000079878 0.000633576 -0.003657652 0.000314962 0.002184387 -0.003706676 -0.000888004 0.002715063 -0.003523613 -0.001269719 0.001398622 0.003550977 -0.000408891 0.002625845 0.002963174 0.002097258 0.000079973 0.003291573 -0.003029179 0.001058091 -0.004134838 -0.000531550 -0.000212649 -0.002162206 -0.001031501 -0.004755472 0.004290606 -0.004458039 -0.000623366 0.000509696 0.000755861 -0.000957763 -0.001761416 0.005092931 0.000857765 0.002189779 -0.003716531 -0.003656350 -0.003199778 -0.000194939 -0.002646474 -0.000937111 -0.003968736 0.087530249 0.014897695 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -992.254357054168 -992.254404660235 -0.000047606067 -992.254403725088 0.000000935147 -992.254405003711 -0.000001278623 -992.254405024454 -0.000000020743 -992.254405054715 -0.000000030261 -992.254405056996 -0.000000002281 -992.254405057218 -0.000000000221 -992.254405057227 -0.000000000009 -992.254405057234 -0.000000000008 -992.254405057 10 9.872579522503e+02 -5.802209748639e+03 2.076517340861e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 227704 IEndB= 227704 NGot= 402653184 MDV= 402511027 LenX= 402511027 LenY= 402441942 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. Fock matrices will be formed incrementally for 20 cycles. (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 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 -18.813610 -18.761117 -14.069495 -14.020187 -10.060006 -9.999081 -9.965471 -9.962071 -9.951270 -9.929297 -9.927906 -9.926895 -9.924464 -9.921062 -9.916638 -9.916112 -9.915513 -9.913900 -9.912424 -9.911778 -9.910032 -9.909661 -9.896848 -1.021341 -0.938757 -0.900769 -0.839114 -0.791538 -0.785792 -0.758453 -0.723901 -0.712216 -0.690039 -0.682685 -0.656955 -0.652359 -0.621018 -0.577517 -0.574702 -0.555762 -0.545117 -0.526022 -0.515451 -0.498001 -0.485270 -0.470500 -0.456807 -0.452426 -0.433829 -0.425290 -0.419701 -0.414846 -0.402047 -0.395733 -0.392774 -0.383056 -0.379779 -0.379272 -0.375168 -0.371727 -0.357969 -0.347110 -0.339660 -0.335231 -0.322332 -0.319861 -0.317962 -0.311889 -0.308252 -0.304623 -0.300371 -0.293478 -0.276873 -0.268701 -0.260478 -0.242721 -0.234790 -0.232871 -0.218394 -0.197884 -0.083322 -0.057354 -0.048377 -0.046171 -0.029627 -0.015232 -0.006750 0.007665 0.042881 0.074151 0.083999 0.086563 0.090444 0.094276 0.096234 0.105051 0.105937 0.114244 0.123584 0.130213 0.131209 0.137056 0.140235 0.147585 0.148301 0.152972 0.154661 0.166358 0.167729 0.175536 0.175770 0.178790 0.185303 0.189963 0.194998 0.213223 0.222800 0.226212 0.226823 0.231992 0.242031 0.245134 0.253923 0.256171 0.262282 0.268722 0.274865 0.276018 0.283861 0.292995 0.299136 0.307740 0.310717 0.316757 0.320443 0.325115 0.330899 0.333883 0.338714 0.340363 0.349882 0.350640 0.355190 0.357201 0.362304 0.370395 0.372833 0.377132 0.379262 0.383044 0.393376 0.395477 0.398944 0.399959 0.404723 0.413907 0.419330 0.421206 0.430707 0.442173 0.449062 0.459123 0.461435 0.467318 0.475210 0.482652 0.486008 0.493153 0.502694 0.507075 0.514609 0.527756 0.539800 0.555814 0.560477 0.583318 0.601446 0.610016 0.614340 0.622988 0.624365 0.636815 0.640978 0.654332 0.664092 0.667259 0.680451 0.702330 0.713589 0.724990 0.747688 0.760066 0.779465 0.792841 0.796685 0.816627 0.836870 0.847809 0.874237 0.884196 0.888830 0.893007 0.902490 0.921393 0.930147 0.946174 0.962840 0.969865 0.982541 0.986738 0.998230 1.013670 1.035008 1.040903 1.044060 1.057211 1.066168 1.069388 1.105366 1.111436 1.117354 1.161802 1.176118 1.186490 1.206954 1.227681 1.254155 1.270590 1.282920 1.296979 1.313922 1.331492 1.384824 1.422592 1.437205 1.484470 1.535206 1.704143 1.766094 22.271703 22.306915 22.389540 22.459390 22.507353 22.512621 22.545515 22.554990 22.585119 22.588487 22.607189 22.634793 22.646143 22.665135 22.682496 22.708077 22.720841 22.766810 22.787892 31.477728 31.520390 41.518057 41.551286 29.115855 29.116976 22.045762 22.047789 15.958450 15.958280 15.957875 15.955360 15.948979 15.954865 15.953489 15.954626 15.955412 15.956009 15.955113 15.956132 15.956084 15.955863 15.953739 15.954751 15.954405 15.954093 15.956013 2.394335 2.765503 1.949306 2.237326 1.533527 1.515898 1.620809 1.578738 1.626448 1.637938 1.608211 1.667202 1.589475 1.656505 1.505404 1.595922 1.433606 1.533497 1.496422 1.579766 1.537753 1.481059 1.080180 1.314081 1.261543 1.435286 1.401302 1.343100 1.570921 1.567168 1.648345 1.425097 1.259652 1.065198 1.356616 1.208856 1.554771 1.327279 1.203695 1.161806 1.198836 1.519987 1.629859 1.503327 1.425183 1.925576 1.414535 1.571596 1.538719 1.299768 1.570612 2.155800 2.294256 1.159081 1.317105 1.357595 1.541676 1.498218 1.560725 1.717019 1.385116 1.866814 1.832854 1.978489 1.704088 2.167641 1.718257 1.637170 1.335037 1.236185 1.437156 1.362120 1.641711 1.556979 1.470920 1.192416 1.415247 1.478277 1.551633 1.263380 1.231236 1.204358 1.190108 1.394425 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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 N 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 H -0.310510 -0.278269 -0.302687 0.000501 0.263716 -0.156961 0.336761 -0.219524 -0.306572 -0.324520 -0.598424 0.456876 -0.368089 0.294273 -0.811758 -0.145771 -0.469325 0.473924 -0.365867 -0.391152 -0.227266 -0.225366 -0.231545 0.304665 0.242548 0.241527 0.284202 0.237580 0.234231 0.234327 0.231724 0.224621 0.247073 0.228955 0.270553 0.234789 0.230365 0.229039 0.231352 0.00000 -3.16042655e-01 -4.18630705e-01 -1.40675722e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8033 -1.0641 -3.5756 3.8161 -109.2122 -125.6836 -147.8531 5.8368 -10.1675 5.5857 18.3708 1.8993 -20.2701 5.8368 -10.1675 5.5857 5.6768 -32.0066 -159.9103 13.6123 -20.9315 -67.2703 -69.9016 33.6199 -25.8717 12.3139 -8407.2079 -1403.7740 -2118.7934 323.9537 -293.2526 35.0654 280.9440 -279.9342 398.3124 -1669.3673 -1703.4341 -581.7693 125.1026 -121.6414 29.9520 0 -992.2544051 3.683E-9 3.309E-5 13.658246,1.4121037,-15.0703497,4.3395212,-7.5592887,4.1528627 C01 [X(C19H16N2O2)] -0.3160427 -0.4186307 -1.4067572 @ -0.000148744 0.000058488 0.000079739 0.000017486 0.000067857 -0.000035058 0.000037344 0.000026562 -0.000074559 0.000012128 0.000002150 0.000043067 -0.000045709 0.000002627 0.000051180 0.000030781 0.000026169 -0.000006460 -0.000028378 -0.000016610 -0.000016256 -0.000001759 -0.000022565 -0.000020259 0.000027107 0.000049239 0.000017844 0.000040124 -0.000007442 -0.000021121 0.000008241 0.000027824 0.000015193 0.000009261 -0.000006719 0.000002696 -0.000035677 -0.000046078 0.000010410 0.000118356 -0.000112030 0.000000900 0.000037058 0.000005618 -0.000026189 -0.000022733 -0.000003635 -0.000022561 0.000094043 -0.000069804 -0.000002157 0.000014291 0.000066148 -0.000044058 -0.000039681 -0.000008653 -0.000025578 -0.000015968 -0.000006958 -0.000024247 -0.000026605 -0.000035380 0.000026959 0.000004654 -0.000001379 0.000005657 0.000018779 0.000021656 0.000002538 -0.000034430 -0.000002027 0.000013060 0.000006436 0.000012057 0.000010340 -0.000015269 -0.000005926 0.000005735 -0.000011707 0.000004912 0.000001350 -0.000006719 -0.000005905 0.000001838 -0.000001592 0.000001236 0.000003494 -0.000016783 -0.000010048 -0.000005365 -0.000000666 -0.000011114 0.000019898 -0.000019203 0.000004783 0.000010044 -0.000010867 -0.000000870 0.000001583 -0.000015652 -0.000000139 -0.000004556 -0.000002258 -0.000016180 0.000009430 0.000005800 0.000005021 -0.000005074 0.000003045 -0.000003968 0.000000598 0.000006316 0.000009513 -0.000001155 0.000009152 0.000001566 0.000001100 288.2154999999998 AuxInfo=1/0/N:15,23,21,22,19,20,13,9,8,10,11,16,17,12,18,7,6,5,14,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.3,15.3,16.3,18.3,19.3,20.1,22.1/rA:39OO1NN1C3CC3C3C3C3C3C3C3C3CC2CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6;s7s8;s5;s7;s11;s10s12;s1s2s3;s12;s4s6;s1;s17;s18;s18;s19;s20;s21s22;s6;s8;s9;s10;s11;s13;s15;s15;s15;s17;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000296104 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C19H16N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 288.2154999999998 0 1 AuxInfo=1/0/N:15,23,21,22,19,20,13,9,8,10,11,16,17,12,18,7,6,5,14,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.3,15.3,16.3,18.3,19.3,20.1,22.1/rA:39OO1NN1C3CC3C3C3C3C3C3C3C3CC2CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6;s7s8;s5;s7;s11;s10s12;s1s2s3;s12;s4s6;s1;s17;s18;s18;s19;s20;s21s22;s6;s8;s9;s10;s11;s13;s15;s15;s15;s17;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20274.inp" -scrdir="/scratch/" chk=000296104-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 000296104 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 14 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 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000174 0.000053 0.149097 0.027713 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.214283e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1746.1800182275 262 616 262 80 80 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 0 288.2154999999998 AuxInfo=1/0/N:15,23,21,22,19,20,13,9,8,10,11,16,17,12,18,7,6,5,14,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.3,15.3,16.3,18.3,19.3,20.1,22.1/rA:39OO1NN1C3CC3C3C3C3C3C3C3C3CC2CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6;s7s8;s5;s7;s11;s10s12;s1s2s3;s12;s4s6;s1;s17;s18;s18;s19;s20;s21s22;s6;s8;s9;s10;s11;s13;s15;s15;s15;s17;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.346171 0.000000 2.302081 2.369431 0.000000 4.104131 5.318280 3.526438 0.000000 3.673418 2.921392 1.442819 4.170512 0.000000 2.614868 3.686871 1.492278 2.688913 2.522933 0.000000 4.739155 4.263289 2.459445 4.515596 1.429204 2.886460 0.000000 3.986154 4.774803 2.495827 3.514082 2.888994 1.523275 2.461312 0.000000 4.814455 4.982933 2.825774 4.296782 2.500998 2.500712 1.464565 1.359543 0.000000 4.347813 2.862518 2.508884 5.037543 1.414595 3.802780 2.455000 4.299246 3.792474 0.000000 6.050145 5.214856 3.759691 5.600847 2.457199 4.286973 1.418398 3.742915 2.510740 2.816938 0.000000 6.503434 5.207961 4.307833 6.289007 2.865954 5.164432 2.475125 4.929359 3.814764 2.473385 1.411586 0.000000 5.746538 4.161561 3.786221 6.015255 2.445295 4.935648 2.819517 5.120287 4.284063 1.409684 2.420748 1.419875 0.000000 1.405021 1.256349 1.400294 4.258375 2.490675 2.494255 3.725077 3.709305 4.156998 3.000971 4.913610 5.215346 4.392320 0.000000 8.011714 6.601027 5.825984 7.612677 4.384073 6.641971 3.870474 6.282983 5.067091 3.862451 2.557415 1.518165 2.556806 6.704658 0.000000 3.251407 4.459287 2.466532 1.192994 3.266191 1.496075 3.638508 2.479229 3.359130 4.320086 4.878046 5.655849 5.390697 3.316665 7.067990 0.000000 1.508674 2.767379 3.687541 5.380141 4.945516 4.116480 6.107253 5.446584 6.256889 5.365066 7.356323 7.666203 6.755440 2.464104 9.141005 4.665298 0.000000 2.494970 3.464934 4.429381 6.511259 5.641062 4.803852 6.657751 5.878431 6.672977 6.142114 7.897914 8.283654 7.469713 3.287667 9.733598 5.655047 1.511900 0.000000 3.318454 3.356850 4.726239 7.396050 5.683413 5.391896 6.682339 6.296569 6.852672 6.013096 7.777187 8.041950 7.215465 3.577077 9.404734 6.439582 2.543644 1.419621 0.000000 3.374006 4.801861 5.367874 7.004711 6.672718 5.394943 7.540880 6.349342 7.308098 7.346343 8.849029 9.386194 8.680981 4.417269 10.855330 6.196145 2.542970 1.418062 2.448151 0.000000 4.564594 4.634212 5.838036 8.565625 6.730322 6.395939 7.571040 7.092849 7.620747 7.116097 8.619836 8.943330 8.226762 4.832729 10.247163 7.557489 3.841189 2.455625 1.412090 2.824281 0.000000 4.607657 5.769818 6.371130 8.232166 7.586672 6.401067 8.341041 7.142354 8.035310 8.275659 9.600408 10.171350 9.540277 5.486240 11.594993 7.353446 3.843024 2.457854 2.829007 1.412796 2.448757 0.000000 5.096421 5.701956 6.575842 8.941727 7.613051 6.847905 8.355476 7.485024 8.180010 8.175386 9.496197 9.970450 9.337615 5.659977 11.315380 7.966312 4.350711 2.838813 2.450558 2.447817 1.415166 1.414438 0.000000 2.113020 3.777238 2.096288 3.181126 3.386934 1.102643 3.845897 2.164176 3.332775 4.595942 5.263801 6.130451 5.820477 2.538127 7.622720 2.095533 3.494237 4.027264 4.778557 4.428786 5.717574 5.431329 6.004576 0.000000 4.538097 5.658243 3.457148 3.876063 3.979144 2.241075 3.474174 1.093630 2.158343 5.391085 4.657275 5.921676 6.196183 4.531482 7.211652 2.977092 5.930162 6.235363 6.753913 6.471486 7.427540 7.174294 7.624275 2.481926 0.000000 5.843741 5.993908 3.907401 5.136739 3.472551 3.507438 2.207102 2.135094 1.096129 4.652617 2.738464 4.144295 4.902563 5.210673 5.161518 4.289298 7.266970 7.574807 7.694578 8.129655 8.339960 8.745528 8.844559 4.245234 2.508182 0.000000 4.051969 2.258612 2.755873 5.252799 2.176163 4.164630 3.446377 4.959585 4.673761 1.090371 3.907035 3.454829 2.170615 2.731734 4.726827 4.599003 4.829843 5.699216 5.563902 6.991335 6.756334 7.975115 7.874244 4.793652 6.027412 5.607666 0.000000 6.902051 6.230700 4.624509 6.151937 3.443380 4.904491 2.166692 4.051840 2.711773 3.914195 1.097383 2.174713 3.422125 5.850705 2.769864 5.471813 8.252846 8.722636 8.608135 9.583066 9.361500 10.267523 10.165319 5.864110 4.788639 2.487150 5.004318 0.000000 6.426365 4.602645 4.667441 6.819952 3.430866 5.900546 3.916116 6.190179 5.380640 2.162547 3.418312 2.178635 1.096669 5.059361 2.760178 6.278107 7.281089 8.025051 7.688410 9.310198 8.711082 10.173087 9.904936 6.745623 7.272534 5.984196 2.481817 4.335209 0.000000 8.461490 7.052030 6.314196 7.724779 4.890981 7.117870 4.506122 6.874020 5.728669 4.227655 3.276002 2.178578 2.895968 7.170889 1.106399 7.335118 9.581769 10.308430 10.052052 11.462373 10.984258 12.290151 12.070533 8.141736 7.817034 5.883224 4.984556 3.516868 2.847938 0.000000 8.393703 6.752195 6.313798 8.447388 4.893869 7.275517 4.531211 6.969727 5.764641 4.207447 3.305198 2.179276 2.865511 7.032323 1.106006 7.829870 9.404929 9.900315 9.419311 11.071005 10.186830 11.733064 11.325778 8.187227 7.914964 5.868819 4.944346 3.564309 2.791814 1.778959 0.000000 8.568638 7.344384 6.312164 7.936397 4.904210 6.940668 4.085581 6.344909 5.040822 4.652872 2.668838 2.180430 3.475125 7.320459 1.103459 7.388042 9.777437 10.306423 9.999015 11.346207 10.770326 12.033688 11.766509 7.929530 7.166853 4.900157 5.608507 2.419400 3.830269 1.783874 1.785124 0.000000 2.118039 2.351835 3.892512 5.768540 4.944086 4.637343 6.243888 5.999175 6.637924 5.065068 7.371080 7.475423 6.411891 2.528252 8.894836 5.115322 1.102943 2.180886 2.728610 3.408482 4.112230 4.593483 4.874710 4.229248 6.625358 7.680230 4.344687 8.346651 6.787730 9.273155 9.084916 9.630649 0.000000 2.051960 3.707941 4.320321 5.258700 5.648960 4.472182 6.774253 5.864050 6.816276 6.122685 8.067356 8.426454 7.529175 3.256128 9.915710 4.733726 1.101013 2.181399 3.444962 2.685813 4.618397 4.085477 4.875412 3.767754 6.234072 7.829182 5.586787 8.940292 8.062098 10.292873 10.254229 10.538868 1.813145 0.000000 3.357820 2.642507 4.411402 7.332087 5.167681 5.350918 6.258452 6.276925 6.655344 5.275747 7.236870 7.336360 6.416037 3.211676 8.648534 6.381819 2.739805 2.175511 1.095944 3.437900 2.183802 3.924901 3.447023 4.943313 6.891567 7.527151 4.746179 8.130952 6.791317 9.264138 8.599608 9.314794 2.533139 3.773530 0.000000 3.466956 5.289378 5.575320 6.628978 6.967443 5.370461 7.811284 6.384496 7.478529 7.718654 9.175639 9.776558 9.091843 4.725341 11.276278 5.953030 2.747181 2.179653 3.442171 1.097194 3.921472 2.178469 3.441708 4.342071 6.407163 8.311759 7.378532 9.889582 9.756488 11.827254 11.584368 11.748246 3.722590 2.455163 4.342637 0.000000 5.366213 5.015192 6.358233 9.332691 7.063900 7.056374 7.861748 7.648514 8.012629 7.324144 8.778358 9.007745 8.306510 5.398205 10.214340 8.287463 4.717845 3.446842 2.175787 3.919873 1.095595 3.441789 2.180117 6.486045 8.040016 8.672968 6.977458 9.504023 8.717086 10.990649 10.039198 10.741148 4.821505 5.576025 2.514608 5.017062 0.000000 5.431003 6.791762 7.210267 8.783713 8.466069 7.065095 9.141903 7.730748 8.703016 9.237747 10.430587 11.082833 10.509072 6.412036 12.514735 7.955054 4.719843 3.449261 3.924687 2.178294 3.442354 1.095690 2.180116 6.033925 7.621815 9.356539 8.975678 11.041883 11.180859 13.220131 12.687770 12.905216 5.538666 4.779880 5.020581 2.507909 4.348093 0.000000 6.157512 6.689119 7.528978 9.938879 8.507382 7.772790 9.164418 8.285410 8.938129 9.077385 10.258925 10.753083 10.180227 6.674482 12.050979 8.941123 5.446590 3.934691 3.443376 3.441085 2.181597 2.180229 1.095879 6.931001 8.360474 9.519216 8.815889 10.871671 10.744468 12.855167 12.011953 12.459209 5.950560 5.951423 4.353474 4.347066 2.512423 2.511534 0.000000 C19H16N2O2 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 0 288.2154999999998 AuxInfo=1/0/N:15,23,21,22,19,20,13,9,8,10,11,16,17,12,18,7,6,5,14,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.3,15.3,16.3,18.3,19.3,20.1,22.1/rA:39OO1NN1C3CC3C3C3C3C3C3C3C3CC2CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6;s7s8;s5;s7;s11;s10s12;s1s2s3;s12;s4s6;s1;s17;s18;s18;s19;s20;s21s22;s6;s8;s9;s10;s11;s13;s15;s15;s15;s17;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4571346 0.1382088 0.1238568 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= 14535 NPrTT= 75222 LenC2= 12308 LenP2D= 38791. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 5.28D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 250 250 250 250 250 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -991.871265233106 -991.663829247296 0.207435985810 -992.086505834988 -0.422676587692 -992.144894755986 -0.058388920998 -992.241179719495 -0.096284963509 -992.251698264740 -0.010518545244 -992.254133854093 -0.002435589353 -992.254437264135 -0.000303410042 -992.254481691105 -0.000044426969 -992.254266174174 0.000215516931 -992.254270505817 -0.000004331643 -992.254266897373 0.000003608443 -992.254272359905 -0.000005462532 -992.254272825029 -0.000000465124 -992.254272839043 -0.000000014013 -992.254272839983 -0.000000000940 -992.254272840298 -0.000000000316 -992.254272840312 -0.000000000014 -992.254272840 18 9.872587159902e+02 -5.802210606760e+03 2.076517599702e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 228136 IEndB= 228136 NGot= 402653184 MDV= 402510595 LenX= 402510595 LenY= 402441510 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. Fock matrices will be formed incrementally for 20 cycles. 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= 402652528 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 730000000 NMat= 120 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.46D-14 1.00D-09 XBig12= 4.91D+02 1.12D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.46D-14 1.00D-09 XBig12= 1.81D+02 2.38D+00. 117 vectors produced by pass 2 Test12= 1.46D-14 1.00D-09 XBig12= 7.43D-01 9.56D-02. 117 vectors produced by pass 3 Test12= 1.46D-14 1.00D-09 XBig12= 6.32D-04 2.85D-03. 92 vectors produced by pass 4 Test12= 1.46D-14 1.00D-09 XBig12= 8.56D-08 2.87D-05. 15 vectors produced by pass 5 Test12= 1.46D-14 1.00D-09 XBig12= 1.06D-11 2.65D-07. 3 vectors produced by pass 6 Test12= 1.46D-14 1.00D-09 XBig12= 2.51D-15 3.73D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 578 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 223.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 279.157 -38.093 218.018 -11.119 9.154 174.715 451.625 -95.689 451.153 -30.428 37.710 351.578 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5242.100S 2018-04-17T22:48:45.000+02:00 -18.81359 -18.76112 -14.06950 -14.02019 -10.06000 -9.99908 -9.96547 -9.96206 -9.95127 -9.92929 -9.92790 -9.92689 -9.92445 -9.92106 -9.91664 -9.91611 -9.91550 -9.91389 -9.91242 -9.91176 -9.91003 -9.90966 -9.89685 -1.02134 -0.93876 -0.90077 -0.83911 -0.79153 -0.78578 -0.75845 -0.72390 -0.71222 -0.69004 -0.68268 -0.65696 -0.65236 -0.62102 -0.57751 -0.57470 -0.55576 -0.54511 -0.52602 -0.51545 -0.49800 -0.48527 -0.47049 -0.45680 -0.45242 -0.43382 -0.42529 -0.41970 -0.41485 -0.40205 -0.39573 -0.39277 -0.38305 -0.37978 -0.37927 -0.37517 -0.37173 -0.35797 -0.34711 -0.33966 -0.33522 -0.32233 -0.31986 -0.31796 -0.31189 -0.30825 -0.30462 -0.30037 -0.29348 -0.27688 -0.26870 -0.26048 -0.24272 -0.23479 -0.23287 -0.21840 -0.19789 -0.08333 -0.05736 -0.04838 -0.04617 -0.02963 -0.01523 -0.00675 0.00765 0.04288 0.07415 0.08401 0.08658 0.09046 0.09428 0.09624 0.10505 0.10595 0.11425 0.12359 0.13022 0.13120 0.13706 0.14024 0.14759 0.14831 0.15298 0.15467 0.16639 0.16774 0.17554 0.17576 0.17879 0.18529 0.18995 0.19501 0.21324 0.22277 0.22625 0.22686 0.23199 0.24203 0.24518 0.25394 0.25618 0.26230 0.26873 0.27488 0.27603 0.28390 0.29303 0.29914 0.30774 0.31078 0.31680 0.32047 0.32507 0.33091 0.33387 0.33870 0.34036 0.34988 0.35065 0.35522 0.35721 0.36231 0.37038 0.37286 0.37712 0.37927 0.38304 0.39344 0.39552 0.39897 0.39996 0.40472 0.41396 0.41933 0.42122 0.43071 0.44222 0.44907 0.45911 0.46140 0.46730 0.47519 0.48266 0.48601 0.49313 0.50269 0.50708 0.51462 0.52777 0.53982 0.55581 0.56049 0.58331 0.60145 0.61001 0.61435 0.62297 0.62437 0.63681 0.64098 0.65440 0.66417 0.66728 0.68046 0.70233 0.71358 0.72501 0.74769 0.76008 0.77943 0.79282 0.79668 0.81665 0.83688 0.84780 0.87426 0.88421 0.88884 0.89300 0.90250 0.92139 0.93017 0.94618 0.96286 0.96989 0.98255 0.98675 0.99824 1.01369 1.03503 1.04092 1.04407 1.05723 1.06615 1.06939 1.10538 1.11143 1.11735 1.16179 1.17611 1.18646 1.20697 1.22768 1.25415 1.27059 1.28292 1.29697 1.31391 1.33148 1.38482 1.42261 1.43717 1.48448 1.53517 1.70415 1.76613 22.27171 22.30692 22.38954 22.45939 22.50736 22.51263 22.54553 22.55499 22.58512 22.58849 22.60719 22.63479 22.64615 22.66515 22.68250 22.70808 22.72084 22.76682 22.78789 31.47773 31.52039 41.51807 41.55129 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 N 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 H -0.310563 -0.278361 -0.302389 0.000443 0.263627 -0.157307 0.336820 -0.219532 -0.306571 -0.324546 -0.598462 0.456961 -0.368021 0.294495 -0.811844 -0.145606 -0.469351 0.474033 -0.365943 -0.391170 -0.227270 -0.225414 -0.231558 0.304687 0.242543 0.241515 0.284219 0.237557 0.234233 0.234339 0.231744 0.224630 0.247020 0.228965 0.270482 0.234829 0.230357 0.229047 0.231360 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 O O N N C C C C C C C C C C C C C C C C C C C -0.310563 -0.278361 -0.302389 0.000443 0.263627 0.147379 0.336820 0.023012 -0.065056 -0.040327 -0.360905 0.456961 -0.133787 0.294495 -0.121131 -0.145606 0.006634 0.474033 -0.095461 -0.156340 0.003087 0.003632 -0.000199 0.00000 -3.89263463e-01 -7.89283681e-01 1.21671779e+00 2.79156525e+02 -3.80928401e+01 2.18018241e+02 -1.11194585e+01 9.15355698e+00 1.74715241e+02 -17.4422 -9.1826 -5.7339 -0.0004 -0.0002 0.0003 11.4689 16.1578 21.2264 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.2610 15.2517 20.9176 29.8991 38.0309 60.3849 79.3191 93.8196 124.1256 147.7677 156.8465 197.4483 232.4359 244.2237 261.5425 295.8282 336.4794 345.8717 385.1239 386.4628 403.2909 405.4952 420.3928 463.5569 465.7060 496.1169 503.5089 540.4379 571.0554 593.6219 602.5113 616.8940 654.0904 690.0438 703.8557 707.2428 716.9683 723.7165 756.2999 774.5849 802.9874 816.0280 825.7048 859.3863 874.7567 894.8439 911.7576 925.1824 937.4087 959.5772 963.5238 968.2556 974.9575 983.8296 990.5272 999.0526 1002.0922 1008.0007 1026.3673 1048.8048 1079.6243 1091.1099 1143.8411 1174.0787 1174.3552 1187.3116 1189.0188 1211.6466 1222.3970 1234.4946 1248.2732 1269.4391 1281.4170 1293.2309 1330.5350 1350.7018 1360.7456 1366.9250 1385.1285 1385.3334 1398.1029 1428.1920 1442.5690 1462.0991 1469.4639 1478.6452 1484.2820 1495.2722 1578.0659 1594.1499 1614.2265 1619.1799 1633.3024 1658.3953 2183.2340 2977.4396 3041.9514 3052.1215 3056.1673 3084.1930 3115.7370 3119.9528 3121.0159 3129.0570 3130.9416 3132.9652 3140.7538 3151.7030 3165.8129 3171.9266 3200.9662 3.2466 1.2022 4.5872 4.4845 6.7205 5.2018 8.8638 6.1829 5.4469 4.3949 5.7356 4.1603 5.4754 5.0752 5.3406 4.3682 3.4398 5.2460 3.4958 3.2422 2.8774 5.4338 4.2250 4.9217 3.6984 5.5182 4.9289 5.1180 4.3344 4.3114 4.2900 6.3002 6.3753 9.5261 2.1072 2.7253 2.9013 5.1652 2.2625 2.1958 4.6445 3.4303 1.3912 1.2575 4.7269 1.5058 5.0990 3.0132 1.6213 1.3610 3.2439 1.3317 2.3817 1.4321 5.5243 1.6054 1.3291 2.6836 2.2157 1.5498 3.9734 1.5585 1.9912 1.0979 1.2401 1.4595 1.1228 2.2767 2.8444 1.2606 1.7041 2.3965 1.7854 1.5156 1.2579 1.2831 1.7217 1.9208 6.1145 7.9574 1.2598 2.7423 2.1727 1.1356 1.0454 1.1926 2.2787 2.8663 6.8306 6.0877 6.1025 6.5526 9.5268 7.1136 12.5670 1.0371 1.0586 1.0828 1.0976 1.0989 1.1063 1.0885 1.0915 1.0872 1.0911 1.0880 1.0919 1.0964 1.1016 1.0990 1.0936 0.0002 0.0002 0.0012 0.0024 0.0057 0.0112 0.0329 0.0321 0.0494 0.0565 0.0831 0.0956 0.1743 0.1784 0.2152 0.2252 0.2295 0.3698 0.3055 0.2853 0.2757 0.5264 0.4399 0.6231 0.4726 0.8002 0.7362 0.8807 0.8328 0.8951 0.9176 1.4126 1.6070 2.6725 0.6151 0.8032 0.8787 1.5939 0.7625 0.7762 1.7644 1.3458 0.5589 0.5472 2.1311 0.7104 2.4974 1.5196 0.8394 0.7384 1.7744 0.7356 1.3339 0.8167 3.1935 0.9441 0.7863 1.6065 1.3752 1.0044 2.7287 1.0932 1.5350 0.8917 1.0076 1.2122 0.9352 1.9693 2.5042 1.1319 1.5645 2.2754 1.7273 1.4934 1.3121 1.3792 1.8783 2.1145 6.9118 8.9977 1.4509 3.2957 2.6639 1.4303 1.3301 1.5363 2.9578 3.7759 10.0221 9.1151 9.3689 10.1217 14.9738 11.5270 35.2925 5.4172 5.7714 5.9428 6.0402 6.1588 6.3278 6.2425 6.2644 6.2715 6.3020 6.2922 6.3461 6.4166 6.5050 6.5145 6.6022 0.0967 0.2619 0.8689 0.0590 1.6333 0.8359 2.4219 2.7109 1.0906 0.6056 2.4037 2.0188 4.0725 6.0133 2.5000 4.3475 2.8957 4.8517 6.8088 4.1374 0.5373 4.3733 0.5326 3.7047 11.3133 14.5302 1.7879 4.0749 2.1683 12.3540 7.9092 0.6271 2.5085 11.7217 30.7200 48.1616 9.4024 24.3125 55.6318 10.3314 3.8401 7.2097 43.6437 0.7333 24.6247 3.8798 42.8235 78.0211 1.4842 8.2010 115.6262 5.0571 121.5021 7.9907 0.5593 15.6073 0.7403 33.7649 3.2620 13.2255 96.8195 14.5004 39.5063 2.6608 8.1923 9.9695 10.9380 240.8419 27.5555 53.4032 194.3519 10.6194 225.3556 4.3405 1.3650 43.0079 34.9976 96.3870 0.8546 1.1525 11.4895 0.8480 9.4563 36.5149 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