Gaussian 09 GINC-KIMIK2070 CBGUSER 000190723 EM64L-G09RevD.01 18-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 286.2443999999998 0 1 AuxInfo=1/0/N:21,13,15,19,17,20,10,12,16,11,18,7,9,8,14,5,4,6,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,19.1/rA:34SOO1NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s1;;s4s6s7;s1s7;s7;s5;s9;s10;s3s4s5;s12s13;s11;s11;s2s16;s17;s18s19;s2;s10;s4;s12;s5;s13;s16;s15;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23775.inp" -scrdir="/scratch/" chk=000190723.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 000190723 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 32 16 16 14 14 14 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 31.9720718 15.9949146 15.9949146 14.0030740 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 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 2 2 2 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 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 1 2 2 3 4 4 4 5 5 5 6 7 7 7 9 10 10 11 11 12 12 13 13 15 16 16 17 17 18 19 19 20 21 21 21 6 9 18 21 14 8 14 23 11 14 25 8 8 9 10 12 13 22 16 17 15 24 15 26 28 18 27 19 29 20 20 30 31 32 33 34 1.7355 1.7487 1.3764 1.4487 1.2046 1.4146 1.4361 1.0198 1.4306 1.4253 1.021 1.3205 1.4863 1.4135 1.4007 1.394 1.3934 1.0875 1.4059 1.4068 1.3941 1.0886 1.4089 1.0895 1.0906 1.4054 1.0847 1.394 1.0942 1.4017 1.3984 1.0921 1.0824 1.0938 1.0977 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 18 8 8 14 11 11 14 1 8 8 9 4 4 6 1 1 7 7 7 13 5 5 16 9 9 15 10 10 15 3 3 4 12 12 13 11 11 18 11 11 19 2 2 16 17 17 20 18 18 19 2 2 2 32 32 33 1 2 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 9 21 14 23 23 14 25 25 8 9 10 10 6 7 7 7 12 12 13 22 22 16 17 17 15 24 24 15 26 26 4 5 5 13 28 28 18 27 27 19 29 29 16 20 20 20 30 30 19 31 31 32 33 34 33 34 34 94.4917 117.9244 124.1238 115.4218 120.4544 124.6432 115.4099 119.947 109.977 110.1072 130.2757 119.617 124.5565 119.2802 116.1633 109.2607 128.8589 121.8804 118.7718 120.8785 120.3498 116.2917 122.8455 120.8628 117.8444 121.0941 121.0614 120.9367 119.853 119.2103 124.2697 124.561 111.1693 120.9497 119.8005 119.2499 117.9838 122.9473 119.0689 119.2462 120.7146 120.0392 112.3059 125.3812 122.3128 121.6243 119.1235 119.2523 117.9701 121.8481 120.1818 110.2922 101.7803 110.2928 111.0467 111.9426 111.0467 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 6 6 21 21 18 18 18 14 14 23 23 8 8 23 23 14 14 25 25 11 11 25 25 1 1 9 9 10 10 8 8 10 10 8 8 9 9 1 1 7 7 7 7 22 22 5 5 17 17 5 5 16 16 9 9 24 24 10 10 26 26 11 11 27 27 11 11 29 29 2 2 16 16 17 17 30 30 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 6 9 9 18 18 21 21 21 8 8 8 8 14 14 14 14 11 11 11 11 14 14 14 14 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 8 7 12 16 20 32 33 34 6 7 6 7 3 5 3 5 16 17 16 17 3 4 3 4 4 7 4 6 4 6 1 12 1 12 13 22 13 22 15 24 15 24 15 26 15 26 18 27 18 27 19 29 19 29 13 28 13 28 12 28 12 28 2 20 2 20 20 30 20 30 19 31 19 31 18 31 18 31 0.0016 -0.0011 179.9996 179.996 -0.0048 -62.0801 179.9995 62.0789 -0.0209 179.9799 179.9649 -0.0344 0.0021 -179.9962 -179.983 0.0187 -179.9338 0.0755 0.0352 -179.9555 0.015 -179.9868 -179.9527 0.0455 179.9991 -0.0017 -179.9998 0.0009 -0.0012 179.9995 0.0003 179.9997 -179.9984 0.001 -179.9991 -0.0003 -0.0006 179.9982 179.9985 -0.0005 -0.0007 -179.9998 0.0001 -180.0 -179.9987 0.0012 -179.9868 0.0154 0.0041 -179.9937 179.9863 -0.0189 -0.004 179.9908 0.0001 179.9998 179.9992 -0.0011 0.0002 -179.9995 -179.9998 0.0005 179.9977 -0.0016 -0.0044 179.9963 0.0013 -179.9978 -179.9936 0.0073 179.9997 0.0005 -0.0011 179.9997 0.0012 -179.9995 -179.9997 -0.0004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 181 204 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= 12246 NPrTT= 62607 LenC2= 9591 LenP2D= 30307. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 5.88D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01048 0.01214 0.01287 0.01323 0.01352 0.01357 0.01415 0.01473 0.01498 0.01647 0.01788 0.01850 0.01956 0.02003 0.02010 0.02014 0.02039 0.02042 0.02048 0.02080 0.02083 0.02085 0.02089 0.02118 0.02131 0.02141 0.02150 0.02167 0.05359 0.08559 0.09971 0.10594 0.15318 0.15995 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16013 0.16043 0.16253 0.16515 0.19765 0.22003 0.22032 0.22321 0.22701 0.23151 0.23429 0.23757 0.24731 0.24977 0.25000 0.25036 0.25290 0.25979 0.26981 0.31081 0.33755 0.33950 0.33975 0.34379 0.34409 0.34601 0.34749 0.34887 0.34958 0.35076 0.35412 0.35755 0.36582 0.38360 0.39057 0.39844 0.41331 0.41362 0.41791 0.42192 0.43175 0.43988 0.44187 0.44375 0.44554 0.45065 0.45506 0.45859 0.46094 0.46568 0.50098 0.52015 0.54155 0.59615 0.90970 RFO step: Lambda=-1.94007854D-07. 1 2 0.00056936 0.00000027 0.00000014 0.00000011 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 3.46478 3.41451 2.65606 2.76713 2.36971 2.65699 2.68833 1.92944 2.69312 2.65928 1.93140 2.54054 2.78219 2.69523 2.68223 2.66743 2.65877 2.07457 2.67564 2.68861 2.66456 2.06797 2.68834 2.06882 2.06968 2.66963 2.07212 2.66125 2.05999 2.67701 2.67176 2.07067 2.06584 2.09265 2.07862 2.09265 1.61602 2.04819 2.21959 1.99953 2.06406 2.22385 1.99485 2.06448 1.88515 1.93816 2.26365 2.08137 2.13726 2.07651 2.06942 1.91603 2.24501 2.12215 2.08576 2.11879 2.07864 2.03553 2.15313 2.09453 2.06492 2.11368 2.10458 2.10269 2.09188 2.08862 2.16323 2.18427 1.93568 2.10948 2.08616 2.08754 2.09880 2.12370 2.06069 2.06960 2.09290 2.12069 2.00286 2.17670 2.10363 2.13517 2.07143 2.07659 2.06465 2.12198 2.09656 1.94336 1.83500 1.94336 1.91437 1.91198 1.91437 0.00000 -0.00001 3.14159 3.14157 -0.00003 -1.06967 -3.14157 1.06972 -0.00005 3.14155 3.14149 -0.00009 -0.00013 -3.14083 3.14152 0.00082 -3.14157 0.00004 -0.00016 3.14145 0.00060 3.14129 -3.14081 -0.00012 -3.14158 0.00000 3.14158 -0.00001 -0.00002 3.14158 0.00001 -3.14159 -3.14158 0.00001 3.14159 -0.00001 -0.00001 3.14158 3.14158 -0.00001 0.00000 3.14159 0.00000 3.14159 -3.14158 0.00001 -3.14157 0.00001 0.00001 3.14159 3.14157 -0.00004 -0.00001 3.14157 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 3.14159 0.00000 0.00000 -3.14159 0.00000 -3.14159 -3.14157 0.00002 -3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 -3.14159 0.00000 -0.00007 0.00007 -0.00001 0.00000 0.00006 -0.00007 0.00006 0.00001 -0.00006 -0.00002 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00003 -0.00001 0.00001 -0.00002 0.00001 -0.00004 0.00000 0.00001 0.00000 0.00000 -0.00004 0.00003 0.00005 0.00000 0.00001 -0.00004 -0.00001 0.00003 0.00002 0.00000 0.00002 0.00001 -0.00013 0.00005 0.00001 -0.00005 0.00003 0.00001 -0.00004 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00003 0.00000 -0.00003 0.00006 -0.00004 0.00002 -0.00001 -0.00001 0.00004 -0.00001 -0.00003 0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00005 -0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00006 -0.00004 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00003 0.00002 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00091 0.00048 0.00004 -0.00001 0.00011 -0.00013 0.00001 0.00000 -0.00006 -0.00001 0.00000 -0.00004 0.00001 0.00004 0.00003 0.00000 0.00002 0.00004 -0.00001 0.00006 0.00002 0.00002 0.00003 0.00001 0.00001 -0.00005 0.00006 0.00004 -0.00001 0.00006 -0.00001 0.00001 0.00004 0.00005 0.00000 0.00005 0.00009 -0.00020 0.00014 -0.00001 -0.00012 0.00016 -0.00005 -0.00011 0.00024 0.00006 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00021 -0.00007 -0.00002 0.00003 -0.00002 -0.00006 0.00015 0.00003 -0.00012 -0.00005 0.00001 0.00003 -0.00002 0.00005 -0.00008 0.00006 -0.00005 0.00001 -0.00003 -0.00003 -0.00009 0.00000 0.00000 -0.00002 0.00000 -0.00004 0.00003 0.00008 0.00001 -0.00001 -0.00008 -0.00003 0.00005 0.00001 0.00000 0.00001 -0.00006 -0.00028 0.00014 0.00008 -0.00022 -0.00004 0.00016 -0.00011 0.00000 -0.00002 -0.00007 0.00009 -0.00001 0.00001 0.00000 0.00008 0.00009 -0.00017 0.00004 -0.00003 -0.00001 0.00020 -0.00011 -0.00009 0.00008 -0.00008 0.00000 -0.00008 0.00003 0.00004 0.00000 0.00002 -0.00001 0.00004 -0.00003 -0.00001 0.00014 -0.00011 -0.00004 -0.00002 0.00002 0.00000 0.00020 -0.00012 -0.00007 0.00006 0.00001 -0.00006 -0.00001 -0.00005 0.00006 -0.00005 0.00014 -0.00005 0.00005 -0.00012 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00011 0.00000 -0.00012 0.00005 0.00005 0.00004 0.00004 0.00004 -0.00002 0.00005 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 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0.00003 0.00005 -0.00006 0.00006 0.00000 0.00004 -0.00004 0.00001 0.00022 -0.00017 -0.00004 -0.00003 0.00002 0.00001 0.00024 -0.00013 -0.00011 0.00006 0.00000 -0.00007 -0.00001 -0.00006 0.00006 -0.00003 0.00010 -0.00003 0.00007 -0.00016 0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00012 0.00000 -0.00013 0.00007 0.00005 0.00000 -0.00001 0.00040 -0.00047 0.00047 -0.00041 -0.00002 -0.00003 0.00004 0.00003 -0.00040 0.00049 -0.00047 0.00042 -0.00003 -0.00001 0.00003 0.00001 0.00003 0.00001 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 -0.00002 -0.00001 -0.00001 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 0.00001 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 3.46409 3.41493 2.65608 2.76715 2.36979 2.65680 2.68849 1.92947 2.69294 2.65923 1.93141 2.54053 2.78218 2.69532 2.68218 2.66749 2.65874 2.07462 2.67560 2.68863 2.66449 2.06798 2.68837 2.06881 2.06969 2.66954 2.07220 2.66137 2.05998 2.67705 2.67167 2.07065 2.06592 2.09271 2.07862 2.09271 1.61605 2.04771 2.21987 1.99960 2.06372 2.22397 1.99496 2.06426 1.88539 1.93820 2.26359 2.08140 2.13723 2.07666 2.06930 1.91584 2.24533 2.12202 2.08584 2.11875 2.07860 2.03571 2.15308 2.09440 2.06499 2.11362 2.10457 2.10260 2.09191 2.08867 2.16318 2.18433 1.93568 2.10952 2.08612 2.08755 2.09902 2.12352 2.06065 2.06957 2.09291 2.12070 2.00310 2.17657 2.10352 2.13523 2.07143 2.07652 2.06464 2.12192 2.09662 1.94333 1.83509 1.94333 1.91444 1.91183 1.91444 0.00001 -0.00001 3.14159 3.14157 -0.00003 -1.06955 -3.14157 1.06959 0.00002 -3.14159 3.14150 -0.00011 0.00028 -3.14130 -3.14120 0.00041 -3.14159 0.00001 -0.00011 3.14148 0.00020 -3.14141 -3.14127 0.00030 3.14158 -0.00001 -3.14158 0.00000 0.00001 3.14159 0.00000 -3.14159 -3.14158 0.00000 3.14159 0.00000 0.00000 3.14158 3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 -3.14159 0.00000 -3.14159 0.00000 0.00000 3.14159 3.14158 -0.00003 -0.00001 3.14156 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 -3.14159 0.00000 0.00000 -3.14159 0.00001 3.14159 -3.14156 0.00002 3.14159 0.00000 -0.00001 3.14159 0.00000 3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000135 0.000023 0.001898 0.000569 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.264850e-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 1 1 2 2 3 4 4 4 5 5 5 6 7 7 7 9 10 10 11 11 12 12 13 13 15 16 16 17 17 18 19 19 20 21 21 21 6 9 18 21 14 8 14 23 11 14 25 8 8 9 10 12 13 22 16 17 15 24 15 26 28 18 27 19 29 20 20 30 31 32 33 34 1.8335 1.8069 1.4055 1.4643 1.254 1.406 1.4226 1.021 1.4251 1.4072 1.0221 1.3444 1.4723 1.4263 1.4194 1.4115 1.407 1.0978 1.4159 1.4227 1.41 1.0943 1.4226 1.0948 1.0952 1.4127 1.0965 1.4083 1.0901 1.4166 1.4138 1.0958 1.0932 1.1074 1.1 1.1074 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 6 18 8 8 14 11 11 14 1 8 8 9 4 4 6 1 1 7 7 7 13 5 5 16 9 9 15 10 10 15 3 3 4 12 12 13 11 11 18 11 11 19 2 2 16 17 17 20 18 18 19 2 2 2 32 32 33 1 2 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 9 21 14 23 23 14 25 25 8 9 10 10 6 7 7 7 12 12 13 22 22 16 17 17 15 24 24 15 26 26 4 5 5 13 28 28 18 27 27 19 29 29 16 20 20 20 30 30 19 31 31 32 33 34 33 34 34 92.5909 117.3525 127.1733 114.5648 118.2619 127.4173 114.2965 118.2862 108.0114 111.0484 129.6978 119.2538 122.4557 118.9754 118.5689 109.7804 128.6294 121.5902 119.5052 121.3976 119.0972 116.6272 123.3651 120.0077 118.3113 121.1049 120.5838 120.4751 119.856 119.6689 123.944 125.1495 110.9065 120.8644 119.5282 119.6074 120.2523 121.6788 118.0689 118.5791 119.9141 121.5068 114.7553 124.7157 120.529 122.3363 118.6841 118.9796 118.2956 121.5802 120.1242 111.3464 105.1376 111.3464 109.6853 109.5486 109.6852 -DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 6 6 21 21 18 18 18 14 14 23 23 8 8 23 23 14 14 25 25 11 11 25 25 1 1 9 9 10 10 8 8 10 10 8 8 9 9 1 1 7 7 7 7 22 22 5 5 17 17 5 5 16 16 9 9 24 24 10 10 26 26 11 11 27 27 11 11 29 29 2 2 16 16 17 17 30 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 6 9 9 18 18 21 21 21 8 8 8 8 14 14 14 14 11 11 11 11 14 14 14 14 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 8 7 12 16 20 32 33 34 6 7 6 7 3 5 3 5 16 17 16 17 3 4 3 4 4 7 4 6 4 6 1 12 1 12 13 22 13 22 15 24 15 24 15 26 15 26 18 27 18 27 19 29 19 29 13 28 13 28 12 28 12 28 2 20 2 20 20 30 20 30 19 31 19 31 18 31 18 0.0002 -0.0004 179.9999 179.9986 -0.0016 -61.2875 -179.9984 61.2907 -0.0028 -180.0024 179.9942 -0.0054 -0.0072 -179.9562 -180.0041 0.0469 -179.9988 0.0022 -0.0091 179.9918 0.0342 -180.0175 -179.955 -0.0068 180.0005 0.0001 -180.0008 -0.0004 -0.001 179.9994 0.0005 -179.9998 -179.9993 0.0004 179.9998 -0.0006 -0.0003 179.9993 179.9995 -0.0004 -0.0002 179.9999 0.0001 -180.0 -179.9995 0.0004 -179.9987 0.0008 0.0004 179.9999 179.9985 -0.0024 -0.0005 179.9986 -0.0001 180.0 179.9998 -0.0001 0.0001 -180.0 -179.9998 0.0001 -180.0003 -0.0001 0.0002 -179.9996 0.0003 180.0001 -179.9988 0.001 180.0 0.0002 -0.0002 180.0 0.0001 179.9999 -179.9997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 286.2443999999998 AuxInfo=1/0/N:21,13,15,19,17,20,10,12,16,11,18,7,9,8,14,5,4,6,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,19.1/rA:34SOO1NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s1;;s4s6s7;s1s7;s7;s5;s9;s10;s3s4s5;s12s13;s11;s11;s2s16;s17;s18s19;s2;s10;s4;s12;s5;s13;s16;s15;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.739387 0.000000 4.520377 6.527647 0.000000 3.897934 7.040529 2.337014 0.000000 6.041866 4.717421 2.330372 2.360564 0.000000 1.735491 9.031806 2.805446 2.421584 4.363763 0.000000 2.585909 9.453772 4.389190 2.503317 4.846907 2.384016 0.000000 2.514293 8.423656 2.913254 1.414603 3.712484 1.320532 1.486253 0.000000 1.748750 10.731328 5.159974 3.695541 6.051132 2.558401 1.413511 2.377268 0.000000 3.927422 9.496185 5.314157 3.088013 5.186147 3.731555 1.400659 2.619606 2.432435 0.000000 7.192287 3.608344 2.927748 3.732659 1.430566 5.465880 6.235269 5.013153 7.383475 6.616699 0.000000 2.839101 11.907024 6.543257 4.932415 7.289326 3.942313 2.454138 3.705780 1.394043 2.842179 8.660042 0.000000 4.500627 10.794185 6.650204 4.471010 6.571123 4.768106 2.404615 3.839445 2.769899 1.393399 8.001423 2.438999 0.000000 4.679907 6.062137 1.204609 1.436089 1.425323 2.970983 3.855094 2.518477 4.895385 4.523630 2.529087 6.213790 5.906980 0.000000 4.074994 11.920324 7.172933 5.227158 7.495792 4.851518 2.791924 4.259967 2.387961 2.438225 8.916158 1.394110 1.408876 6.624904 0.000000 8.430963 2.310419 4.312950 4.748913 2.409324 6.728621 7.196077 6.120204 8.444312 7.352764 1.405913 9.649427 8.695496 3.757641 9.745220 0.000000 7.326486 4.157988 2.807831 4.413831 2.491764 5.603278 6.857427 5.479055 7.834815 7.469706 1.406846 9.184449 8.862323 3.003864 9.628025 2.446441 0.000000 9.601798 1.376443 5.264552 6.055585 3.695027 7.874536 8.534673 7.388420 9.742869 8.745508 2.409525 10.982094 10.094840 4.933755 11.125610 1.405358 2.787227 0.000000 8.661321 3.702042 4.146207 5.797364 3.748221 6.951632 8.250435 6.871764 9.223228 8.835829 2.416373 10.576560 10.229225 4.395824 11.017721 2.809145 1.394029 2.399753 0.000000 9.730849 2.468481 5.228158 6.522491 4.244251 7.998706 9.023960 7.738372 10.115263 9.429481 2.814860 11.425496 10.811582 5.219924 11.727199 2.458772 2.437879 1.401651 1.398419 0.000000 12.016541 1.448701 7.677332 8.402640 6.052964 10.292072 10.846447 9.764576 12.098177 10.930478 4.826306 13.300499 12.236317 7.341298 13.349033 3.654688 5.079847 2.420947 4.265034 2.869737 0.000000 4.751602 8.650537 5.201092 2.865639 4.606540 4.202021 2.169778 2.926472 3.425847 1.087486 6.018738 3.929625 2.157656 4.228990 3.423882 6.595809 7.020477 8.000493 8.341631 8.799042 10.095651 0.000000 4.560450 6.898150 3.230772 1.019833 2.508409 3.286642 2.606452 2.068759 3.977555 2.686395 3.937608 5.035645 4.064996 2.141740 5.051409 4.694282 4.879970 6.075363 6.212862 6.746587 8.313610 2.143250 0.000000 3.083498 12.876280 7.256403 5.853450 8.212641 4.519584 3.442780 4.542401 2.167025 3.930812 9.550477 1.088634 3.430370 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7.109854 2.180798 10.555663 10.131706 11.917514 11.539368 12.383981 14.261291 5.051362 6.036549 0.000000 6.395386 4.726573 3.246124 2.437246 1.022054 4.759715 4.657347 3.838163 6.012874 4.661900 2.067424 7.117197 5.999605 2.094758 7.096691 2.502661 3.376480 3.913113 4.501353 4.744894 6.151086 3.890575 2.107618 8.128680 0.000000 5.693377 10.715633 7.491844 5.168901 6.958278 5.857668 3.435266 4.773870 3.904060 2.170634 8.340787 3.449210 1.094771 6.561940 2.182693 8.787241 9.418860 10.189723 10.724203 11.098830 12.179262 2.485841 4.557472 4.353631 6.354187 0.000000 8.651068 2.536080 4.921223 4.710586 2.652445 6.955859 6.920913 6.116030 8.293125 6.772348 2.199487 9.360145 8.026206 4.058050 9.228644 1.096517 3.463480 2.157742 3.900645 3.435057 3.997647 5.862566 4.353162 10.389699 2.287261 8.199247 0.000000 5.067521 12.722687 8.350742 6.311065 8.480663 6.002321 3.922689 5.379266 3.417813 3.442991 9.905748 2.170234 2.182403 7.718357 1.095227 10.606782 10.762613 12.017993 12.145684 12.745650 14.180902 4.338396 6.056965 2.506622 8.104891 2.505606 10.187211 0.000000 6.827246 5.330281 2.202080 4.194522 2.761092 5.031442 6.524092 5.106646 7.432356 7.256631 2.181613 8.816424 8.656016 2.776384 9.347216 3.444706 1.090098 3.929270 2.185425 3.462241 6.218100 6.909523 4.813485 9.576534 3.760390 9.331527 4.366914 10.440769 0.000000 9.314163 4.657011 4.706178 6.558697 4.659190 7.530977 8.966854 7.579907 9.926604 9.583714 3.424086 11.302284 10.990672 5.143951 11.773686 3.900307 2.159916 3.422082 1.095753 2.168130 4.961084 9.103065 7.019743 12.078040 5.476841 11.576634 4.996375 12.862009 2.504100 0.000000 10.998097 2.798543 6.367481 7.634736 5.362015 9.165521 10.113428 8.888545 11.276486 10.415583 3.938693 12.568088 11.788908 6.356950 12.789062 3.455573 3.454758 2.196331 2.178393 1.093195 2.594012 9.708228 7.784130 13.464165 5.819746 12.173032 4.344145 13.838168 4.356204 2.493407 0.000000 12.404759 2.133301 7.958338 8.721117 6.411892 10.592381 11.117326 10.076867 12.402405 11.149361 5.134746 13.586172 12.439100 7.646557 13.590076 4.085824 5.201403 2.775101 4.227892 2.873546 1.107384 10.289068 8.619515 14.561423 6.533078 12.637869 4.498193 14.577258 6.228152 4.756730 2.386523 0.000000 12.946226 2.048243 8.703157 9.086437 6.832745 11.171023 11.373966 10.486392 12.730649 11.209824 5.722676 13.820147 12.418832 8.184792 13.664069 4.421600 6.126307 3.329279 5.365464 3.961320 1.099961 10.256924 8.809795 14.844947 6.719802 12.482158 4.460701 14.595262 7.209640 6.057222 3.687775 1.804672 0.000000 12.405260 2.133301 7.958522 8.721227 6.411918 10.592764 11.117626 10.077144 12.402824 11.149566 5.134779 13.586616 12.439350 7.646590 13.590442 4.085852 5.201440 2.775124 4.227924 2.873570 1.107384 10.289153 8.619511 14.561936 6.533138 12.638052 4.498215 14.577641 6.228196 4.756761 2.386534 1.809213 1.804671 0.000000 0.8035848 0.0950609 0.0850523 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= 225 225 226 227 227 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 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 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= 12246 NPrTT= 62607 LenC2= 9580 LenP2D= 30202. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 6.25D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 225 225 225 225 227 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1290.48482051862 -1290.33793105103 0.146889467596 -1290.74189417720 -0.403963126176 -1290.77812884897 -0.036234671768 -1290.89711704885 -0.118988199879 -1290.90632258199 -0.009205533141 -1290.91046046598 -0.004137883984 -1290.91082205443 -0.000361588459 -1290.91088383399 -0.000061779556 -1290.91088914462 -0.000005310631 -1290.91105753602 -0.000168391396 -1290.91106093664 -0.000003400623 -1290.91105994274 0.000000993896 -1290.91106123398 -0.000001291234 -1290.91106126172 -0.000000027738 -1290.91106126266 -0.000000000941 -1290.91106126269 -0.000000000029 -1290.91106126271 -0.000000000025 -1290.91106126272 -0.000000000010 -1290.91106126 19 1.286514284555e+03 -6.219371770456e+03 2.046098994116e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200154 IEndB= 200154 NGot= 402653184 MDV= 402529451 LenX= 402529451 LenY= 402469474 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. -1.48853468e-02 -2.26726495e+00 -1.43056337e-03 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 8 8 7 7 7 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 0.023218344 0.036912191 0.000019527 -0.004902847 -0.012964646 0.000009816 -0.001464516 0.068809278 0.000045126 0.001805721 0.011379811 0.000004999 0.005057286 0.009364381 0.000007923 -0.027018028 0.012259733 0.000002089 -0.016955661 0.008279305 0.000002585 0.000847859 -0.029951990 -0.000012884 -0.000079781 -0.009342301 -0.000005715 -0.004788192 -0.003189800 -0.000001735 0.016905971 -0.012939994 0.000001195 0.009147296 0.003728618 0.000003875 0.001105693 -0.012244724 -0.000005884 0.001549915 -0.078170665 -0.000047625 0.009461952 -0.005626719 -0.000002450 0.000448385 0.013360472 -0.000011702 0.008293339 0.016806963 -0.000015577 0.007826552 -0.007194995 0.000003000 -0.002556967 0.007394956 -0.000002950 -0.005402981 0.000612940 0.000000618 0.003944119 -0.012657116 0.000009182 -0.004308235 -0.005308090 -0.000002119 -0.001413308 0.000011290 0.000000533 0.003596438 0.001874707 0.000000761 0.001156765 0.000271366 -0.000000110 0.000159223 -0.003826891 -0.000001328 0.001500644 -0.006460386 0.000002978 0.003013750 -0.001055251 0.000000235 -0.002003805 -0.003934144 0.000001852 -0.000298642 0.002301753 -0.000000660 -0.007558757 0.001047708 -0.000000195 -0.006054636 0.004602356 0.005158791 -0.008176832 0.001254896 0.000000274 -0.006056064 0.004594987 -0.005164425 0.078170665 0.013148038 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1290.92537348533 -1290.92541608843 -0.000042603106 -1290.92541576461 0.000000323819 -1290.92541629709 -0.000000532481 -1290.92541636853 -0.000000071440 -1290.92541637851 -0.000000009976 -1290.92541637889 -0.000000000381 -1290.92541637895 -0.000000000060 -1290.92541637896 -0.000000000005 -1290.92541638 9 1.285572697939e+03 -6.185639700239e+03 2.029727737002e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200154 IEndB= 200154 NGot= 402653184 MDV= 402529451 LenX= 402529451 LenY= 402469474 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 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 -88.127810 -18.793607 -18.742243 -14.059112 -14.050715 -14.024659 -10.044925 -9.995479 -9.967044 -9.959933 -9.955717 -9.952475 -9.943956 -9.939109 -9.933198 -9.930725 -9.928876 -9.907063 -9.906197 -9.902873 -9.893090 -7.727846 -5.751170 -5.745931 -5.737568 -0.976943 -0.968932 -0.902396 -0.876518 -0.843401 -0.797140 -0.771245 -0.721709 -0.709302 -0.688753 -0.687124 -0.662739 -0.634028 -0.611322 -0.586082 -0.565105 -0.563104 -0.542060 -0.527715 -0.511711 -0.498920 -0.484582 -0.445522 -0.441915 -0.431796 -0.427876 -0.421960 -0.415566 -0.413038 -0.409296 -0.408729 -0.381990 -0.380472 -0.373620 -0.363075 -0.354286 -0.346081 -0.338876 -0.330964 -0.325726 -0.325720 -0.313407 -0.297865 -0.283469 -0.282171 -0.260084 -0.250292 -0.250246 -0.237131 -0.211961 -0.207080 -0.198477 -0.188930 -0.084335 -0.055904 -0.050213 -0.043498 -0.029877 -0.006239 0.007538 0.025748 0.030816 0.041454 0.064896 0.089917 0.092306 0.094813 0.101190 0.108721 0.109289 0.118875 0.127290 0.143051 0.146970 0.154329 0.158413 0.166310 0.166883 0.181149 0.183166 0.188087 0.197163 0.216302 0.225970 0.228236 0.229540 0.234700 0.241554 0.244327 0.255794 0.261434 0.267861 0.273112 0.287222 0.288474 0.294092 0.295860 0.300938 0.308379 0.312469 0.320381 0.323133 0.333647 0.333844 0.340825 0.344372 0.360843 0.362456 0.370700 0.371787 0.375446 0.381286 0.382746 0.386173 0.392999 0.393594 0.406878 0.409453 0.412522 0.413601 0.424036 0.429220 0.433246 0.449176 0.452060 0.459655 0.467186 0.474725 0.482068 0.491545 0.509469 0.517311 0.522775 0.538533 0.540582 0.554611 0.578843 0.585996 0.595621 0.598831 0.606577 0.622848 0.631713 0.632601 0.643402 0.650434 0.666853 0.698762 0.704662 0.712794 0.723537 0.734447 0.762400 0.779566 0.789037 0.793110 0.809470 0.831993 0.853058 0.865616 0.873659 0.897773 0.918124 0.934085 0.937729 0.946795 0.959963 0.970756 0.993756 1.010857 1.034060 1.042977 1.043705 1.053072 1.070858 1.079643 1.095053 1.108950 1.141019 1.153414 1.162082 1.181182 1.220049 1.242483 1.259437 1.310971 1.328826 1.376185 1.407872 1.435423 1.459233 1.503173 1.708402 1.784905 5.076228 5.117534 5.172818 7.414781 22.255331 22.311454 22.404970 22.497092 22.510661 22.544668 22.546978 22.563309 22.583763 22.645602 22.655874 22.669687 22.696825 22.761548 22.777835 31.444939 31.491092 31.533053 41.546543 41.556921 191.668224 121.096012 29.116585 29.116861 22.044903 22.044986 22.047158 15.959657 15.955306 15.957133 15.957388 15.952886 15.958379 15.952562 15.955072 15.955230 15.956343 15.955980 15.955612 15.953371 15.954840 15.954424 18.394068 17.455323 17.460934 17.474158 2.330370 2.537838 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8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 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 0.74115 1.22718 0.97981 1.00561 1.11175 0.85597 1.78830 1.79479 1.80956 0.21229 0.21104 0.20908 0.57187 0.65803 0.84216 0.31259 0.42059 0.88382 1.13233 0.85937 0.94463 0.90274 0.98590 1.12877 1.31503 0.16850 0.35789 0.48325 1.13253 0.85915 0.97822 0.85347 1.30855 1.02238 1.04900 0.41518 0.20506 0.38508 1.15909 0.83119 0.81893 0.74063 0.95418 0.97653 1.20046 0.15454 0.15434 0.49637 1.15910 0.83118 0.81788 0.75221 0.96307 0.96999 1.19494 0.16650 0.15765 0.49924 1.16027 0.82974 0.91643 0.94025 0.82763 1.02364 0.90556 0.18150 0.21391 0.33314 1.17430 0.81385 0.74915 0.44816 0.88549 0.91772 0.82261 -0.14411 -0.22422 0.22165 1.17436 0.81404 0.77407 0.23309 0.85236 0.88379 0.82786 -0.01021 0.02268 0.19465 1.17439 0.81382 0.73774 0.73089 0.94440 0.84877 0.79739 0.02572 0.01591 0.27874 1.17437 0.81405 0.75090 0.53881 0.93256 0.91018 0.77136 0.14457 0.02688 0.25327 1.17441 0.81410 0.76783 0.29427 0.80508 0.95568 0.80388 -0.11016 -0.23377 0.20079 1.17437 0.81411 0.75192 0.53882 0.92907 0.91875 0.76985 0.11036 0.02218 0.22588 1.17440 0.81415 0.75412 0.52649 0.90346 0.94126 0.76259 -0.02710 0.15622 0.24391 1.17445 0.81437 0.79067 0.12566 0.83877 0.86414 0.79393 0.14265 0.03483 0.14824 1.17443 0.81416 0.75845 0.52169 0.93504 0.91331 0.74868 0.10857 0.00567 0.24111 1.17425 0.81410 0.73862 0.57618 0.90238 0.92035 0.83421 0.18611 0.18147 0.27549 1.17432 0.81412 0.74818 0.55765 0.93357 0.91702 0.78686 0.05878 0.13353 0.24200 1.17448 0.81401 0.77814 0.30128 0.88674 0.83256 0.80654 -0.12989 -0.04333 0.19802 1.17442 0.81408 0.75428 0.54736 0.91953 0.93641 0.74537 -0.04416 0.10732 0.24516 1.17430 0.81418 0.74445 0.52982 0.93663 0.89190 0.81472 0.15214 0.03802 0.29168 1.17435 0.81432 0.74823 0.68663 0.69194 0.97746 0.96524 0.05985 0.22863 0.18921 0.51733 0.28092 0.49946 0.20404 0.51344 0.23751 0.50067 0.20892 0.51494 0.25231 0.51162 0.24957 0.51455 0.24940 0.50558 0.18740 0.51568 0.26041 0.51538 0.24263 0.51171 0.26619 0.51317 0.24358 0.51171 0.26619 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 S O O N N N 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 0.364416 -0.278406 -0.208619 -0.486274 -0.511761 -0.332064 0.335403 0.233297 -0.367782 -0.316965 0.527902 -0.255297 -0.249506 0.272286 -0.221132 -0.603135 -0.366017 0.381445 -0.199766 -0.387836 -0.535864 0.201749 0.296503 0.249059 0.290402 0.232753 0.238809 0.236049 0.307015 0.223909 0.241982 0.222098 0.243251 0.222096 0.00000 -1.52587638e-01 -2.47972996e+00 9.18814517e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3878 -6.3028 0.0002 6.3148 -81.6587 -130.1524 -136.3389 -10.3965 -0.0031 0.0048 34.3913 -14.1024 -20.2889 -10.3965 -0.0031 0.0048 -173.2842 -82.9177 0.1015 -21.8302 -52.7211 0.1119 -30.7958 -13.7582 0.0310 0.0195 -10413.0331 -1718.0658 -153.3809 -158.6847 0.0609 -348.1628 0.1340 0.2393 0.1050 -2443.1664 -2537.5136 -344.9468 -0.0194 0.0760 -39.4086 0 -1290.9254164 7.608E-9 4.393E-5 25.5690812,-10.484786,-15.0842952,-7.7295454,-0.002293,0.0035933 C01 [X(C15H13N3O2S1)] -0.1525876 -2.47973 0.0000919 @ -0.000109026 0.000053362 0.000000909 0.000008854 -0.000040286 0.000000332 0.000013265 0.000059310 -0.000048207 0.000161148 0.000082784 -0.000025574 -0.000082323 0.000060945 -0.000024931 0.000068557 0.000011646 -0.000000794 -0.000004364 -0.000029733 -0.000000319 -0.000061985 -0.000077797 -0.000006860 0.000046179 0.000015816 0.000000800 0.000032194 0.000041407 0.000000081 0.000094736 -0.000094427 -0.000007255 0.000004639 -0.000103761 0.000000128 -0.000022152 -0.000029248 -0.000000017 -0.000090066 -0.000097992 0.000119049 -0.000000970 0.000054450 -0.000000268 -0.000074505 0.000128185 -0.000000284 0.000046637 0.000009552 -0.000000526 0.000021827 -0.000064224 0.000001149 -0.000065992 -0.000033374 0.000000277 0.000039698 0.000054505 0.000000067 0.000013688 -0.000002687 -0.000000132 -0.000010031 -0.000007138 -0.000000432 -0.000031331 -0.000010157 -0.000002878 0.000002185 0.000005903 0.000000103 0.000025753 0.000002845 -0.000004211 -0.000001415 0.000002583 0.000000009 0.000016900 -0.000022706 -0.000000648 0.000003629 0.000001603 0.000000032 -0.000003266 -0.000002063 0.000000460 -0.000003260 -0.000008797 0.000000019 -0.000032531 -0.000005111 -0.000000166 -0.000004048 0.000021316 0.000005823 0.000001438 0.000001778 -0.000000010 -0.000004063 0.000021509 -0.000005727 286.2443999999998 AuxInfo=1/0/N:21,13,15,19,17,20,10,12,16,11,18,7,9,8,14,5,4,6,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,19.1/rA:34SOO1NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s1;;s4s6s7;s1s7;s7;s5;s9;s10;s3s4s5;s12s13;s11;s11;s2s16;s17;s18s19;s2;s10;s4;s12;s5;s13;s16;s15;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000190723 EM64L-G09RevD.01 18-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C15H13N3O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 286.2443999999998 0 1 AuxInfo=1/0/N:21,13,15,19,17,20,10,12,16,11,18,7,9,8,14,5,4,6,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,19.1/rA:34SOO1NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s1;;s4s6s7;s1s7;s7;s5;s9;s10;s3s4s5;s12s13;s11;s11;s2s16;s17;s18s19;s2;s10;s4;s12;s5;s13;s16;s15;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24371.inp" -scrdir="/scratch/" chk=000190723-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 000190723 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 32 16 16 14 14 14 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 31.9720718 15.9949146 15.9949146 14.0030740 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 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 2 2 2 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 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| 0.000173 0.000056 0.009005 0.002970 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.419625e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1579.4137945794 244 568 244 78 78 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 0 286.2443999999998 AuxInfo=1/0/N:21,13,15,19,17,20,10,12,16,11,18,7,9,8,14,5,4,6,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,19.1/rA:34SOO1NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s1;;s4s6s7;s1s7;s7;s5;s9;s10;s3s4s5;s12s13;s11;s11;s2s16;s17;s18s19;s2;s10;s4;s12;s5;s13;s16;s15;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.899684 0.000000 4.656260 6.682393 0.000000 3.961305 7.057049 2.364010 0.000000 6.113805 4.787341 2.363192 2.330848 0.000000 1.833484 9.122781 2.840512 2.411033 4.355909 0.000000 2.653918 9.382435 4.431497 2.479932 4.780850 2.422405 0.000000 2.587161 8.452480 2.973446 1.406020 3.691298 1.344394 1.472270 0.000000 1.806883 10.720580 5.246173 3.696616 6.027083 2.631730 1.426256 2.389586 0.000000 4.011955 9.302918 5.342035 3.063108 5.075639 3.781117 1.419373 2.617584 2.455072 0.000000 7.318150 3.690012 2.997001 3.713304 1.425137 5.504623 6.184949 5.021014 7.391554 6.496578 0.000000 2.905465 11.843448 6.641059 4.937463 7.253985 4.035888 2.477069 3.728000 1.411543 2.859522 8.650466 0.000000 4.599909 10.562203 6.702850 4.461566 6.467353 4.849077 2.441562 3.856919 2.809358 1.406961 7.883671 2.463753 0.000000 4.784417 6.136639 1.253996 1.422603 1.407231 2.987063 3.838897 2.533348 4.922869 4.481044 2.539381 6.241873 5.882462 0.000000 4.163034 11.758509 7.255818 5.229318 7.427378 4.947960 2.827518 4.285037 2.422495 2.456335 8.852023 1.410025 1.422608 6.631267 0.000000 8.526772 2.373637 4.388824 4.714254 2.417535 6.750029 7.097500 6.098518 8.400702 7.163905 1.415887 9.572341 8.491419 3.765159 9.598624 0.000000 7.555879 4.240750 2.913293 4.452009 2.507089 5.726894 6.901812 5.571031 7.953026 7.444449 1.422750 9.295641 8.850774 3.063478 9.681180 2.458430 0.000000 9.765637 1.405526 5.390419 6.052968 3.724812 7.956435 8.473103 7.412791 9.749340 8.575005 2.452743 10.950114 9.904091 4.981655 11.006189 1.412706 2.839186 0.000000 8.930847 3.754638 4.275121 5.840914 3.766382 7.108436 8.301547 6.979094 9.361245 8.798218 2.434008 10.702867 10.201227 4.466273 11.068580 2.804556 1.408271 2.429918 0.000000 9.961892 2.500031 5.361178 6.545540 4.268822 8.128432 9.023258 7.810562 10.196445 9.324964 2.845646 11.480845 10.700869 5.282530 11.695929 2.456765 2.472276 1.416611 1.413835 0.000000 12.204587 1.464300 7.832703 8.429436 6.122529 10.402091 10.795586 9.811243 12.113462 10.756042 4.902434 13.264510 12.023382 7.420863 13.210286 3.715182 5.147889 2.451719 4.300132 2.888296 0.000000 4.851308 8.398284 5.214316 2.850357 4.473174 4.251294 2.200771 2.938229 3.462007 1.097816 5.856133 3.957093 2.164943 4.171167 3.444364 6.359022 6.943519 7.769752 8.239482 8.628575 9.860140 0.000000 4.615758 6.831151 3.248796 1.021019 2.443763 3.281534 2.568957 2.052552 3.959668 2.634070 3.862698 5.013249 4.023650 2.107559 5.022259 4.592324 4.863458 5.992616 6.188525 6.692649 8.258702 2.099072 0.000000 3.140935 12.852880 7.377950 5.871070 8.201242 4.627082 3.471433 4.576543 2.187687 3.953836 9.575314 1.094321 3.457069 7.109854 2.180797 10.555663 10.131707 11.917514 11.539368 12.383981 14.261291 5.051362 6.036549 0.000000 6.395387 4.726574 3.246124 2.437246 1.022053 4.759715 4.657346 3.838163 6.012873 4.661900 2.067424 7.117196 5.999605 2.094757 7.096690 2.502662 3.376480 3.913114 4.501353 4.744895 6.151087 3.890575 2.107618 8.128680 0.000000 5.693378 10.715632 7.491843 5.168900 6.958277 5.857668 3.435266 4.773869 3.904059 2.170634 8.340786 3.449210 1.094770 6.561939 2.182693 8.787240 9.418860 10.189722 10.724203 11.098830 12.179262 2.485840 4.557471 4.353631 6.354186 0.000000 8.651069 2.536080 4.921223 4.710586 2.652445 6.955860 6.920913 6.116030 8.293124 6.772348 2.199487 9.360145 8.026206 4.058050 9.228644 1.096516 3.463479 2.157742 3.900644 3.435057 3.997647 5.862567 4.353162 10.389700 2.287261 8.199247 0.000000 5.067521 12.722687 8.350741 6.311065 8.480663 6.002321 3.922690 5.379266 3.417813 3.442991 9.905749 2.170234 2.182403 7.718356 1.095227 10.606783 10.762613 12.017993 12.145684 12.745651 14.180902 4.338396 6.056965 2.506622 8.104891 2.505606 10.187211 0.000000 6.827246 5.330281 2.202080 4.194522 2.761092 5.031442 6.524091 5.106646 7.432356 7.256631 2.181613 8.816423 8.656015 2.776384 9.347216 3.444706 1.090097 3.929270 2.185425 3.462241 6.218100 6.909523 4.813485 9.576534 3.760390 9.331526 4.366914 10.440769 0.000000 9.314163 4.657011 4.706178 6.558697 4.659190 7.530977 8.966854 7.579907 9.926604 9.583715 3.424086 11.302284 10.990672 5.143952 11.773686 3.900307 2.159916 3.422082 1.095753 2.168129 4.961084 9.103065 7.019744 12.078041 5.476840 11.576633 4.996374 12.862009 2.504100 0.000000 10.998097 2.798543 6.367481 7.634736 5.362015 9.165521 10.113428 8.888545 11.276485 10.415583 3.938693 12.568087 11.788908 6.356950 12.789062 3.455573 3.454758 2.196331 2.178394 1.093194 2.594012 9.708228 7.784131 13.464165 5.819746 12.173032 4.344144 13.838168 4.356204 2.493407 0.000000 12.404760 2.133301 7.958338 8.721118 6.411892 10.592382 11.117326 10.076867 12.402405 11.149361 5.134746 13.586172 12.439100 7.646557 13.590077 4.085824 5.201403 2.775101 4.227893 2.873547 1.107384 10.289069 8.619516 14.561424 6.533078 12.637869 4.498193 14.577259 6.228152 4.756730 2.386523 0.000000 12.946226 2.048243 8.703157 9.086437 6.832744 11.171023 11.373965 10.486392 12.730649 11.209824 5.722675 13.820146 12.418831 8.184792 13.664069 4.421600 6.126307 3.329279 5.365464 3.961320 1.099960 10.256924 8.809795 14.844947 6.719802 12.482157 4.460700 14.595262 7.209639 6.057222 3.687775 1.804672 0.000000 12.405261 2.133301 7.958522 8.721227 6.411918 10.592764 11.117626 10.077144 12.402823 11.149566 5.134779 13.586615 12.439350 7.646591 13.590442 4.085852 5.201440 2.775124 4.227924 2.873570 1.107384 10.289153 8.619511 14.561936 6.533138 12.638052 4.498214 14.577641 6.228196 4.756761 2.386534 1.809213 1.804672 0.000000 C15H13N3O2S 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 0 286.2443999999998 AuxInfo=1/0/N:21,13,15,19,17,20,10,12,16,11,18,7,9,8,14,5,4,6,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,19.1/rA:34SOO1NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s1;;s4s6s7;s1s7;s7;s5;s9;s10;s3s4s5;s12s13;s11;s11;s2s16;s17;s18s19;s2;s10;s4;s12;s5;s13;s16;s15;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8035847 0.0950609 0.0850523 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= 12246 NPrTT= 62607 LenC2= 9580 LenP2D= 30202. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 6.25D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 225 225 225 225 227 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1290.51159459648 -1290.04027771096 0.471316885524 -1290.64054011813 -0.600262407168 -1290.84490844278 -0.204368324647 -1290.89409855826 -0.049190115485 -1290.92138377429 -0.027285216032 -1290.92461070770 -0.003226933412 -1290.92526732178 -0.000656614072 -1290.92536886517 -0.000101543396 -1290.92539047054 -0.000021605365 -1290.92542383408 -0.000033363541 -1290.92542502548 -0.000001191403 -1290.92542525775 -0.000000232270 -1290.92542742875 -0.000002171003 -1290.92542779879 -0.000000370039 -1290.92542781193 -0.000000013138 -1290.92542781298 -0.000000001049 -1290.92542781303 -0.000000000054 -1290.92542781302 0.000000000014 -1290.92542781 19 1.285572548447e+03 -6.185639104464e+03 2.029727333625e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 200554 IEndB= 200554 NGot= 402653184 MDV= 402529051 LenX= 402529051 LenY= 402469074 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= 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= 402652596 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= 660000000 NMat= 105 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= 105 NMatS0= 105 NMatT0= 0 NMatD0= 105 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.29D-14 1.00D-09 XBig12= 7.08D+02 1.20D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.29D-14 1.00D-09 XBig12= 2.33D+02 3.09D+00. 102 vectors produced by pass 2 Test12= 1.29D-14 1.00D-09 XBig12= 1.72D+00 1.57D-01. 102 vectors produced by pass 3 Test12= 1.29D-14 1.00D-09 XBig12= 1.45D-03 4.48D-03. 90 vectors produced by pass 4 Test12= 1.29D-14 1.00D-09 XBig12= 3.78D-07 6.05D-05. 22 vectors produced by pass 5 Test12= 1.29D-14 1.00D-09 XBig12= 4.40D-11 5.13D-07. 2 vectors produced by pass 6 Test12= 1.29D-14 1.00D-09 XBig12= 4.72D-15 5.39D-09. InvSVY: IOpt=1 It= 1 EMax= 1.58D-14 Solved reduced A of dimension 522 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 225.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 362.734 -1.370 229.008 0.002 0.003 83.994 577.953 17.755 551.302 -0.015 -0.010 125.325 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2750.800S 2017-10-18T03:45:27.000+02:00 -88.12781 -18.79361 -18.74225 -14.05911 -14.05072 -14.02466 -10.04493 -9.99548 -9.96705 -9.95994 -9.95572 -9.95248 -9.94395 -9.93911 -9.93320 -9.93072 -9.92887 -9.90707 -9.90620 -9.90288 -9.89310 -7.72785 -5.75117 -5.74593 -5.73757 -0.97695 -0.96894 -0.90240 -0.87652 -0.84340 -0.79714 -0.77125 -0.72171 -0.70930 -0.68876 -0.68713 -0.66274 -0.63403 -0.61132 -0.58608 -0.56511 -0.56310 -0.54206 -0.52772 -0.51171 -0.49892 -0.48458 -0.44552 -0.44192 -0.43180 -0.42788 -0.42196 -0.41557 -0.41304 -0.40930 -0.40873 -0.38199 -0.38048 -0.37362 -0.36308 -0.35429 -0.34609 -0.33888 -0.33097 -0.32573 -0.32572 -0.31340 -0.29787 -0.28347 -0.28217 -0.26009 -0.25030 -0.25025 -0.23713 -0.21197 -0.20708 -0.19848 -0.18893 -0.08434 -0.05590 -0.05022 -0.04350 -0.02988 -0.00624 0.00754 0.02575 0.03082 0.04145 0.06490 0.08991 0.09231 0.09480 0.10119 0.10872 0.10929 0.11887 0.12729 0.14305 0.14697 0.15433 0.15841 0.16630 0.16688 0.18115 0.18316 0.18808 0.19716 0.21630 0.22597 0.22823 0.22954 0.23470 0.24154 0.24432 0.25579 0.26141 0.26786 0.27311 0.28718 0.28847 0.29407 0.29586 0.30094 0.30836 0.31245 0.32037 0.32313 0.33363 0.33385 0.34082 0.34436 0.36083 0.36245 0.37070 0.37178 0.37544 0.38128 0.38275 0.38617 0.39297 0.39359 0.40686 0.40942 0.41245 0.41359 0.42402 0.42922 0.43324 0.44917 0.45205 0.45965 0.46719 0.47472 0.48207 0.49153 0.50946 0.51730 0.52277 0.53852 0.54058 0.55461 0.57884 0.58600 0.59562 0.59883 0.60658 0.62284 0.63172 0.63260 0.64345 0.65044 0.66686 0.69876 0.70467 0.71280 0.72354 0.73445 0.76240 0.77956 0.78903 0.79311 0.80947 0.83199 0.85305 0.86562 0.87367 0.89777 0.91812 0.93408 0.93770 0.94679 0.95995 0.97074 0.99376 1.01086 1.03406 1.04297 1.04371 1.05306 1.07086 1.07962 1.09505 1.10895 1.14102 1.15342 1.16208 1.18118 1.22005 1.24248 1.25943 1.31097 1.32882 1.37619 1.40787 1.43542 1.45923 1.50318 1.70837 1.78491 5.07622 5.11754 5.17282 7.41478 22.25533 22.31145 22.40497 22.49709 22.51066 22.54466 22.54698 22.56330 22.58376 22.64559 22.65588 22.66969 22.69682 22.76155 22.77783 31.44494 31.49109 31.53305 41.54653 41.55692 191.66822 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 S O O N N N 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 0.364453 -0.278407 -0.208568 -0.486252 -0.511682 -0.332029 0.335386 0.233247 -0.367792 -0.316943 0.527776 -0.255242 -0.249505 0.272122 -0.221141 -0.603092 -0.365988 0.381420 -0.199769 -0.387754 -0.535867 0.201733 0.296504 0.249043 0.290392 0.232749 0.238805 0.236050 0.307027 0.223920 0.241958 0.222094 0.243261 0.222093 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 S O O N N N C C C C C C C C C C C C C C C 0.364453 -0.278407 -0.208568 -0.189748 -0.221290 -0.332029 0.335386 0.233247 -0.367792 -0.115211 0.527776 -0.006200 -0.016757 0.272122 0.014909 -0.364287 -0.058962 0.381420 0.024150 -0.145795 0.151582 0.00000 2.51933956e-01 2.47166314e+00 9.18706106e-05 3.62734266e+02 -1.36989056e+00 2.29007539e+02 1.72831639e-03 3.19416552e-03 8.39939415e+01 -17.8260 -4.6514 -1.6757 -0.0011 -0.0008 0.0007 9.1956 27.0063 44.5483 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 -15.8357 26.8467 44.5338 49.5023 59.8360 98.4369 131.3257 138.2041 168.2905 191.5139 196.6036 230.2623 231.3922 261.4801 268.8684 278.9219 315.3938 366.6743 407.5984 418.1421 453.4611 457.3156 486.2595 490.9122 502.9683 524.1911 548.2188 580.9274 600.2668 622.1519 637.2670 676.3817 683.6371 689.4316 701.1053 722.4895 727.8751 768.5299 779.1835 781.2564 840.6435 848.3791 861.6733 889.1718 916.7171 938.2611 968.5540 983.3939 984.1922 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