Gaussian 09 GINC-KIMIK2070 CBGUSER 000016244 EM64L-G09RevD.01 21-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 194.18879999999996 0 1 AuxInfo=1/0/N:14,12,13,10,11,4,5,6,7,9,8,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,11.3,14.1/rA:27S1ONCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s2s5;s1s3;s8;s9;s9;s10;s11;s12s13;s4;s4;s5;s5;s6;s6;s7;s7;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27728.inp" -scrdir="/scratch/" chk=000016244.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000016244 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 32 16 14 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 14.0030740 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 2 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 (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 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 8 6 7 4 5 8 6 15 16 7 17 18 19 20 21 22 9 10 11 12 23 13 24 14 25 14 26 27 1.6766 1.432 1.4319 1.4563 1.4564 1.3547 1.5226 1.0973 1.0879 1.5224 1.0924 1.0967 1.0965 1.0945 1.0944 1.0966 1.4825 1.3811 1.3809 1.3948 1.0861 1.3948 1.0863 1.3948 1.0861 1.395 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 4 4 5 3 3 3 6 6 15 3 3 3 7 7 17 2 2 2 4 4 19 2 2 2 5 5 21 1 1 3 8 8 10 9 9 12 9 9 13 10 10 14 11 11 14 12 12 13 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 7 5 8 8 6 15 16 15 16 16 7 17 18 17 18 18 4 19 20 19 20 20 5 21 22 21 22 22 3 9 9 10 11 11 12 23 23 13 24 24 14 25 25 14 26 26 13 27 27 111.1763 115.8563 121.9814 121.9773 110.0398 105.8363 115.2797 109.3794 109.0707 107.0383 110.0129 113.5756 106.7661 107.8852 109.9503 108.6214 110.2834 109.2182 107.8054 111.4024 110.1485 107.8819 110.261 107.8858 109.1268 110.1852 111.4193 107.863 120.5725 124.2211 115.2057 118.9796 118.9894 122.031 118.9854 121.4447 119.5698 118.9795 121.5353 119.4849 120.0013 120.0023 119.9964 120.0052 119.9992 119.9957 119.9976 120.0075 119.9948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 6 6 6 5 5 5 8 8 8 4 4 4 8 8 8 4 4 5 5 3 3 3 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 1 1 3 3 8 8 11 11 8 8 10 10 9 9 23 23 9 9 24 24 10 10 25 25 11 11 26 26 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 6 6 6 7 7 7 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 4 19 20 5 21 22 6 15 16 6 15 16 7 17 18 7 17 18 1 9 1 9 2 19 20 2 19 20 2 19 20 2 21 22 2 21 22 2 21 22 10 11 10 11 12 23 12 23 13 24 13 24 14 25 14 25 14 26 14 26 13 27 13 27 12 27 12 27 61.6817 -61.0588 -178.0268 -61.7515 177.876 60.935 49.3406 -68.7331 173.1815 -135.5123 106.414 -11.6714 -49.4036 -170.4381 69.8704 135.4491 14.4146 -105.2769 -150.2942 30.0007 24.5568 -155.1483 -53.5807 67.8707 -172.4527 62.2827 -176.2659 -56.5893 179.0424 -59.5062 60.1705 53.7115 172.6917 -67.6202 178.1009 -62.9188 56.7692 -63.5991 55.3811 175.0692 -89.6993 90.2833 89.9936 -90.0238 179.9824 -0.1817 0.0004 179.8363 -179.9819 -0.1622 0.0001 179.8199 0.0031 179.9503 -179.8359 0.1112 -0.0041 179.9696 -179.8276 0.1461 -0.0071 179.9857 -179.9543 0.0385 0.0076 -179.9852 -179.9661 0.0411 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 155 162 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 27 27 27 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= 6555 NPrTT= 32717 LenC2= 6111 LenP2D= 20615. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 9.92D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00169 0.00473 0.00793 0.01209 0.01784 0.01975 0.02146 0.02156 0.02157 0.02158 0.02188 0.02214 0.02256 0.02313 0.02386 0.03443 0.03679 0.04467 0.05036 0.05164 0.05639 0.05883 0.06334 0.06409 0.08884 0.09066 0.09147 0.09345 0.10945 0.11557 0.11688 0.13347 0.15889 0.15924 0.15998 0.16001 0.16006 0.16476 0.17278 0.21973 0.22004 0.22791 0.23398 0.23778 0.24794 0.25907 0.28344 0.29760 0.33658 0.33917 0.34009 0.34055 0.34100 0.34306 0.34324 0.34384 0.34997 0.35189 0.35260 0.35267 0.35269 0.35279 0.35634 0.35998 0.36720 0.39137 0.39735 0.42410 0.43098 0.46402 0.46664 0.47540 0.48178 0.50824 0.60243 RFO step: Lambda=-1.09471347D-06. 1 2 3 0.00255435 0.00000409 0.00000000 0.00001041 0.00001014 0.00001014 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 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 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 3.25757 2.77762 2.78561 2.81095 2.80179 2.60828 2.91308 2.09631 2.07790 2.91259 2.08555 2.09457 2.10179 2.08294 2.08215 2.10025 2.83394 2.68923 2.68239 2.66845 2.07204 2.66577 2.06909 2.67197 2.07069 2.67503 2.07022 2.07040 1.92071 1.95291 2.18399 2.13206 1.92162 1.88492 1.92630 1.89898 1.93701 1.89383 1.90928 1.89004 1.90471 1.94858 1.91972 1.89080 1.93630 1.92007 1.84327 1.91990 1.93269 1.91024 1.95069 1.84102 1.91651 1.93031 1.91377 1.91023 2.15301 2.07632 2.05310 2.11047 2.09584 2.07465 2.10359 2.08778 2.09097 2.10320 2.07106 2.10882 2.09746 2.08916 2.09653 2.09980 2.08865 2.09466 2.08730 2.09793 2.09789 1.00973 -1.11869 3.10475 -1.01620 -3.11486 1.11165 0.97961 -1.09159 3.12395 -2.33996 1.87202 -0.19562 -0.97072 -3.09802 1.13034 2.34274 0.21544 -1.83939 -2.85540 0.32858 0.09091 -3.00829 -0.99135 1.13716 -3.03226 1.07122 -3.08346 -0.96969 -3.12938 -1.00087 1.11289 0.98870 3.03426 -1.14073 3.08040 -1.15721 0.95098 -1.10317 0.94240 3.05059 -2.16545 0.90375 0.93568 -2.27831 3.07377 -0.02349 0.00371 -3.09355 -3.09447 0.03155 -0.02380 3.10222 0.01700 -3.11656 3.11418 -0.01937 0.02329 -3.13143 -3.10239 0.02607 -0.01768 3.13639 3.11584 -0.01328 -0.00236 3.12676 -3.13077 -0.00166 0.00010 0.00002 0.00027 0.00019 0.00012 -0.00021 -0.00007 -0.00003 -0.00006 -0.00024 0.00000 -0.00005 0.00001 -0.00001 0.00001 -0.00006 0.00005 -0.00006 -0.00012 -0.00004 0.00002 0.00007 -0.00004 -0.00002 -0.00002 -0.00007 -0.00001 -0.00001 -0.00004 -0.00003 0.00015 -0.00011 -0.00003 -0.00001 0.00000 0.00004 0.00000 -0.00001 0.00001 0.00000 -0.00006 -0.00006 0.00010 0.00001 0.00004 0.00003 -0.00006 -0.00005 0.00004 0.00000 0.00004 -0.00004 -0.00006 0.00002 0.00004 0.00000 -0.00005 -0.00017 0.00022 0.00008 -0.00014 0.00006 -0.00001 0.00000 0.00001 -0.00005 0.00008 -0.00003 -0.00002 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00003 -0.00002 0.00000 0.00003 0.00001 0.00007 0.00001 -0.00002 -0.00001 0.00000 -0.00003 -0.00002 -0.00003 0.00004 0.00006 -0.00005 0.00002 0.00004 0.00000 0.00001 0.00000 0.00001 -0.00004 -0.00001 -0.00002 -0.00004 -0.00001 -0.00002 -0.00003 0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00002 -0.00004 -0.00001 0.00001 -0.00001 0.00003 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00026 0.00028 0.00057 0.00055 0.00026 -0.00038 -0.00036 -0.00014 -0.00014 -0.00075 0.00007 -0.00002 -0.00010 0.00005 -0.00002 -0.00022 0.00012 0.00008 -0.00014 -0.00015 0.00012 0.00011 -0.00012 0.00000 -0.00006 -0.00013 -0.00001 -0.00004 0.00004 -0.00022 0.00015 -0.00072 -0.00045 -0.00005 0.00039 0.00032 -0.00024 0.00004 0.00018 -0.00032 -0.00041 -0.00072 0.00091 0.00034 0.00023 0.00004 -0.00042 -0.00035 0.00037 0.00013 0.00041 -0.00043 -0.00056 0.00000 0.00044 0.00008 -0.00039 -0.00054 0.00094 0.00054 -0.00066 0.00008 0.00002 -0.00017 0.00013 -0.00013 0.00024 -0.00011 -0.00008 0.00009 -0.00002 0.00003 0.00000 -0.00003 0.00007 -0.00003 -0.00004 -0.00043 -0.00017 -0.00011 0.00120 0.00123 0.00166 0.00083 0.00073 0.00048 -0.00303 -0.00313 -0.00338 -0.00034 0.00062 0.00062 0.00333 0.00429 0.00430 0.00325 0.00297 -0.00091 -0.00120 -0.00065 -0.00069 -0.00051 -0.00078 -0.00082 -0.00064 -0.00068 -0.00071 -0.00054 -0.00068 -0.00095 -0.00056 -0.00141 -0.00168 -0.00129 -0.00084 -0.00111 -0.00072 -0.00305 -0.00383 -0.00278 -0.00356 -0.00075 -0.00026 0.00004 0.00054 0.00043 0.00048 -0.00031 -0.00025 0.00014 0.00027 -0.00036 -0.00024 0.00038 0.00032 0.00033 0.00026 -0.00007 -0.00006 -0.00019 -0.00018 -0.00019 -0.00020 -0.00013 -0.00014 0.00024 -0.00010 0.00055 0.00018 0.00040 -0.00016 -0.00016 0.00001 -0.00003 -0.00035 -0.00005 -0.00014 0.00010 -0.00007 0.00005 -0.00004 -0.00002 -0.00016 -0.00012 -0.00002 -0.00004 0.00009 -0.00002 -0.00001 0.00000 -0.00006 -0.00002 0.00002 -0.00046 -0.00013 -0.00008 0.00022 0.00008 -0.00021 -0.00049 0.00045 0.00010 0.00007 0.00045 -0.00026 -0.00006 -0.00043 0.00062 -0.00033 0.00005 0.00011 -0.00006 0.00004 -0.00003 -0.00012 0.00044 -0.00028 -0.00031 0.00002 0.00012 -0.00002 0.00032 -0.00017 -0.00018 -0.00013 -0.00004 0.00017 -0.00004 0.00004 0.00001 -0.00013 0.00024 -0.00011 -0.00004 0.00010 -0.00005 -0.00001 -0.00002 0.00003 0.00004 -0.00008 0.00004 0.00049 0.00033 0.00044 0.00032 0.00023 0.00056 -0.00029 -0.00076 -0.00044 -0.00024 -0.00070 -0.00038 0.00109 0.00150 0.00208 0.00107 0.00148 0.00206 -0.00088 0.00004 -0.00086 0.00007 -0.00092 -0.00072 -0.00086 -0.00087 -0.00067 -0.00080 -0.00043 -0.00023 -0.00037 -0.00088 -0.00094 -0.00087 -0.00118 -0.00124 -0.00117 -0.00146 -0.00152 -0.00145 0.00084 0.00082 -0.00003 -0.00005 0.00025 0.00001 0.00028 0.00004 -0.00037 -0.00008 -0.00040 -0.00011 -0.00005 -0.00012 0.00019 0.00012 0.00030 0.00021 0.00000 -0.00009 -0.00005 0.00016 0.00001 0.00023 -0.00007 -0.00029 0.00002 -0.00020 0.00050 0.00019 0.00112 0.00072 0.00064 -0.00054 -0.00053 -0.00013 -0.00017 -0.00109 0.00002 -0.00016 0.00000 -0.00002 0.00003 -0.00026 0.00010 -0.00008 -0.00026 -0.00017 0.00008 0.00019 -0.00014 -0.00001 -0.00006 -0.00018 -0.00002 -0.00002 -0.00042 -0.00032 0.00013 -0.00042 -0.00038 -0.00026 -0.00009 0.00077 -0.00013 0.00012 0.00062 -0.00057 -0.00048 -0.00114 0.00154 0.00001 0.00028 0.00015 -0.00048 -0.00031 0.00034 0.00001 0.00086 -0.00070 -0.00087 0.00002 0.00056 0.00006 -0.00007 -0.00072 0.00077 0.00041 -0.00070 0.00025 -0.00002 -0.00013 0.00014 -0.00025 0.00048 -0.00022 -0.00012 0.00019 -0.00007 0.00002 -0.00002 -0.00001 0.00011 -0.00012 0.00000 0.00006 0.00016 0.00033 0.00152 0.00146 0.00221 0.00054 -0.00002 0.00005 -0.00328 -0.00383 -0.00377 0.00075 0.00213 0.00271 0.00438 0.00575 0.00633 0.00238 0.00303 -0.00179 -0.00114 -0.00157 -0.00140 -0.00137 -0.00165 -0.00148 -0.00145 -0.00110 -0.00094 -0.00090 -0.00157 -0.00189 -0.00143 -0.00260 -0.00292 -0.00246 -0.00231 -0.00263 -0.00217 -0.00221 -0.00300 -0.00281 -0.00361 -0.00050 -0.00025 0.00033 0.00058 0.00006 0.00041 -0.00071 -0.00037 0.00009 0.00014 -0.00017 -0.00011 0.00069 0.00053 0.00033 0.00017 -0.00012 0.00010 -0.00018 0.00004 -0.00027 -0.00049 -0.00011 -0.00033 3.25806 2.77780 2.78673 2.81168 2.80244 2.60773 2.91255 2.09618 2.07774 2.91150 2.08557 2.09441 2.10179 2.08291 2.08217 2.09999 2.83404 2.68915 2.68213 2.66828 2.07211 2.66596 2.06895 2.67196 2.07063 2.67485 2.07020 2.07037 1.92029 1.95259 2.18411 2.13164 1.92124 1.88466 1.92621 1.89975 1.93687 1.89394 1.90989 1.88947 1.90423 1.94744 1.92125 1.89081 1.93658 1.92022 1.84280 1.91959 1.93303 1.91025 1.95155 1.84031 1.91564 1.93033 1.91433 1.91029 2.15294 2.07560 2.05386 2.11088 2.09514 2.07490 2.10357 2.08765 2.09111 2.10294 2.07154 2.10860 2.09734 2.08935 2.09646 2.09983 2.08863 2.09465 2.08741 2.09781 2.09789 1.00979 -1.11852 3.10509 -1.01468 -3.11340 1.11386 0.98015 -1.09161 3.12400 -2.34324 1.86819 -0.19939 -0.96996 -3.09589 1.13305 2.34712 0.22119 -1.83305 -2.85302 0.33161 0.08912 -3.00943 -0.99292 1.13576 -3.03362 1.06957 -3.08494 -0.97114 -3.13049 -1.00181 1.11199 0.98712 3.03237 -1.14217 3.07780 -1.16014 0.94851 -1.10548 0.93977 3.04842 -2.16766 0.90074 0.93286 -2.28192 3.07327 -0.02374 0.00404 -3.09298 -3.09441 0.03196 -0.02451 3.10186 0.01709 -3.11641 3.11401 -0.01949 0.02398 -3.13090 -3.10206 0.02625 -0.01781 3.13648 3.11566 -0.01323 -0.00262 3.12627 -3.13088 -0.00199 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000273 0.000059 0.009370 0.002555 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.639308e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 8 6 7 4 5 8 6 15 16 7 17 18 19 20 21 22 9 10 11 12 23 13 24 14 25 14 26 27 1.7238 1.4699 1.4741 1.4875 1.4826 1.3802 1.5415 1.1093 1.0996 1.5413 1.1036 1.1084 1.1122 1.1022 1.1018 1.1114 1.4997 1.4231 1.4195 1.4121 1.0965 1.4107 1.0949 1.4139 1.0958 1.4156 1.0955 1.0956 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 6 4 4 5 3 3 3 6 6 15 3 3 3 7 7 17 2 2 2 4 4 19 2 2 2 5 5 21 1 1 3 8 8 10 9 9 12 9 9 13 10 10 14 11 11 14 12 12 13 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 7 5 8 8 6 15 16 15 16 16 7 17 18 17 18 18 4 19 20 19 20 20 5 21 22 21 22 22 3 9 9 10 11 11 12 23 23 13 24 24 14 25 25 14 26 26 13 27 27 110.0486 111.8935 125.1333 122.1583 110.1007 107.9981 110.3687 108.8034 110.9824 108.5082 109.3934 108.2914 109.1318 111.6454 109.9916 108.3351 110.9416 110.012 105.6118 110.0022 110.7352 109.4486 111.766 105.4824 109.808 110.5985 109.6511 109.448 123.3586 118.9641 117.6337 120.9212 120.0827 118.8687 120.5268 119.6209 119.8037 120.5043 118.6629 120.8267 120.1758 119.7001 120.1226 120.3099 119.6708 120.015 119.5934 120.2024 120.2004 -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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-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 = 0.0001|-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 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 7 7 7 6 6 6 5 5 5 8 8 8 4 4 4 8 8 8 4 4 5 5 3 3 3 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 1 1 3 3 8 8 11 11 8 8 10 10 9 9 23 23 9 9 24 24 10 10 25 25 11 11 26 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 6 6 6 7 7 7 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 4 19 20 5 21 22 6 15 16 6 15 16 7 17 18 7 17 18 1 9 1 9 2 19 20 2 19 20 2 19 20 2 21 22 2 21 22 2 21 22 10 11 10 11 12 23 12 23 13 24 13 24 14 25 14 25 14 26 14 26 13 27 13 27 12 27 12 57.853 -64.096 177.8892 -58.2241 -178.4684 63.693 56.1276 -62.5437 178.9891 -134.0697 107.2591 -11.2082 -55.6179 -177.5033 64.7636 134.2293 12.3439 -105.3891 -163.6026 18.8263 5.2088 -172.3622 -56.8 65.1547 -173.7354 61.3763 -176.6691 -55.5592 -179.3005 -57.3458 63.7641 56.6482 173.8505 -65.3592 176.4942 -66.3035 54.4869 -63.2067 53.9956 174.7859 -124.071 51.781 53.6103 -130.5377 176.1141 -1.3461 0.2126 -177.2476 -177.3001 1.8077 -1.3634 177.7443 0.9739 -178.5656 178.4295 -1.11 1.3346 -179.4177 -177.7537 1.494 -1.0131 179.7017 178.5244 -0.7607 -0.1351 179.1501 -179.3801 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 194.18879999999996 AuxInfo=1/0/N:14,12,13,10,11,4,5,6,7,9,8,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,11.3,14.1/rA:27S1ONCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s2s5;s1s3;s8;s9;s9;s10;s11;s12s13;s4;s4;s5;s5;s6;s6;s7;s7;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.261499 0.000000 2.637591 2.799084 0.000000 3.947277 2.425047 1.456334 0.000000 3.039591 2.424400 1.456432 2.468229 0.000000 5.064517 1.432022 2.441114 1.522631 2.854827 0.000000 4.423953 1.431884 2.440588 2.854724 1.522383 2.362713 0.000000 1.676648 4.120229 1.354695 2.458854 2.458892 3.602506 3.601638 0.000000 2.793690 4.833652 2.396572 2.838732 3.733066 3.913480 4.575144 1.482494 0.000000 3.597290 5.247444 3.225954 3.654866 4.375081 4.306430 4.905923 2.467641 1.381107 0.000000 3.602045 5.546245 3.226197 3.221223 4.653219 4.471745 5.548167 2.467614 1.380931 2.416095 0.000000 4.849544 6.279240 4.468255 4.597151 5.696114 5.160172 6.118782 3.746657 2.391654 1.394824 2.789873 0.000000 4.853016 6.530963 4.468375 4.260478 5.912382 5.298871 6.644762 3.746570 2.391438 2.789669 1.394832 2.415996 0.000000 5.368831 6.854745 4.974464 4.850844 6.352432 5.602984 6.890699 4.243998 2.761504 2.415879 2.416138 1.394774 1.395012 0.000000 4.273919 2.694769 2.048672 1.097269 2.746823 2.152017 3.271675 3.039297 3.592318 4.602859 3.706141 5.524453 4.802978 5.609013 0.000000 4.260118 3.355782 2.158108 1.087855 3.432062 2.141084 3.837233 2.652400 2.441064 3.246599 2.491207 3.925548 3.327960 3.959472 1.756969 0.000000 2.659395 3.349126 2.141770 3.420663 1.092392 3.820154 2.128954 2.628768 3.990592 4.493765 5.058900 5.878415 6.320887 6.666024 3.762429 4.275328 0.000000 3.406466 2.712850 2.060485 2.769692 1.096746 3.293786 2.158681 3.043092 4.369974 5.222858 5.059182 6.512640 6.382097 7.010092 2.594870 3.778683 1.778004 0.000000 5.211934 2.070459 2.779747 2.176993 3.262917 1.096525 2.617998 3.705897 3.780071 3.810631 4.512069 4.574490 5.173308 5.200629 3.074484 2.494857 4.030434 3.968140 0.000000 6.009458 2.051124 3.386517 2.159713 3.842151 1.094483 3.296378 4.502427 4.641720 5.053659 4.950112 5.711538 5.620089 5.970283 2.465843 2.479359 4.856479 4.098186 1.771234 0.000000 5.058746 2.051987 3.386613 3.843414 2.159920 3.296997 1.094431 4.501589 5.592308 5.924251 6.571949 7.165011 7.709111 7.968945 4.075909 4.870063 2.482159 2.467164 3.594814 4.092886 0.000000 4.582810 2.069236 2.777348 3.259881 2.177025 2.615613 1.096576 3.703213 4.467019 4.482352 5.590191 5.643097 6.557622 6.580245 3.947734 4.058117 2.461657 3.078708 2.389309 3.592969 1.771021 0.000000 3.616517 5.088579 3.306967 3.966449 4.153158 4.366086 4.527671 2.691562 2.156885 1.086110 3.403195 2.149502 3.875755 3.397198 4.970788 3.815950 4.095170 5.130373 3.737420 5.235331 5.466729 3.925313 0.000000 3.624481 5.630091 3.311108 3.233211 4.664275 4.658174 5.701910 2.693247 2.157840 3.404019 1.086320 3.876158 2.148773 3.397075 3.386424 2.620515 5.139602 4.832755 4.941633 5.061687 6.660474 5.944655 4.306405 0.000000 5.642204 6.856151 5.281423 5.433907 6.391781 5.780359 6.651060 4.619664 3.378455 2.154073 3.875933 1.086060 3.400197 2.153965 6.423308 4.816512 6.500304 7.291723 5.034962 6.323312 7.662508 6.023423 2.473873 4.962216 0.000000 5.647282 7.263140 5.281996 4.922435 6.732395 6.000240 7.495683 4.619625 3.378250 3.875756 2.154068 3.400179 1.086087 2.154193 5.292848 3.936454 7.201213 7.083844 5.978502 6.176864 8.550871 7.492311 4.961840 2.472548 4.297078 0.000000 6.424243 7.775360 6.033002 5.813229 7.410938 6.472597 7.880493 5.330103 3.847609 3.400170 3.400310 2.154120 2.154199 1.086105 6.552591 4.865940 7.734884 8.070696 6.020140 6.735448 8.964298 7.527296 4.293031 4.292501 2.480921 2.480951 0.000000 0.9437210 0.4461344 0.3548347 -9.95261 -9.94385 -9.93705 -9.92077 -9.91110 -9.91074 -9.91067 -9.90984 -9.90931 -7.63038 -5.65333 -5.64784 -5.64041 -0.97210 -0.90508 -0.80104 -0.73535 -0.73260 -0.69133 -0.68213 -0.64086 -0.61868 -0.57511 -0.56115 -0.55197 -0.51024 -0.49316 -0.45489 -0.44590 -0.44314 -0.43639 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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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74102 1.22739 0.97728 1.00906 1.06063 0.88605 1.80967 1.79031 1.79705 0.20981 0.21328 0.21243 0.83532 0.58211 0.66214 0.93618 0.30603 0.74065 1.13230 0.85946 0.94258 0.88295 1.08012 1.11245 1.25372 0.28662 0.27794 0.39568 1.15916 0.83109 0.82884 0.62551 0.97978 1.01022 1.10927 0.03096 0.09181 0.32895 1.17421 0.81417 0.73539 0.61500 0.97707 0.80769 0.89761 0.17930 0.05811 0.13172 1.17423 0.81421 0.73750 0.58570 0.79406 0.93304 0.94863 0.05583 0.11412 0.19599 1.17433 0.81415 0.74652 0.58612 0.75170 0.91704 0.95373 0.06503 0.13132 0.17356 1.17434 0.81416 0.74699 0.59212 0.96833 0.77757 0.87554 0.19413 0.05158 0.12215 1.17446 0.81388 0.76310 0.64422 0.88353 0.93828 0.73502 0.18869 0.04966 0.31315 1.17428 0.81381 0.75896 0.35674 0.88862 0.81256 0.94032 -0.11403 0.07979 -0.19280 1.17434 0.81398 0.75297 0.53526 0.89379 0.81056 0.93627 0.15011 0.17568 0.16167 1.17433 0.81399 0.75230 0.52187 0.88795 0.81626 0.94100 0.08220 0.19104 0.19361 1.17438 0.81412 0.75746 0.50148 0.88128 0.80118 0.94188 0.05045 0.18402 0.11251 1.17438 0.81411 0.75641 0.50442 0.88484 0.80167 0.93813 0.09290 0.17990 0.08517 1.17438 0.81415 0.75569 0.51676 0.89884 0.81039 0.91736 0.17123 0.21344 -0.02988 0.51495 0.24513 0.51486 0.22006 0.50844 0.23651 0.51481 0.24600 0.51838 0.27978 0.51862 0.25500 0.51810 0.24729 0.51896 0.28482 0.51858 0.22660 0.51926 0.21839 0.52017 0.24359 0.52038 0.24324 0.52000 0.24377 -0.1669 -3.7971 0.1103 3.8024 -88.2186 -102.9239 -82.0167 9.7454 2.8435 0.8083 2.8344 -11.8708 9.0364 9.7454 2.8435 0.8083 -50.3947 -96.4302 1.3471 -7.0213 -7.8319 9.1490 -10.7245 -22.8725 -1.6194 5.3323 -2706.8336 -1265.7235 -409.0225 181.0567 44.4955 -31.5588 10.6071 -9.7384 -4.1745 -687.9344 -483.0987 -272.5053 -0.9815 -6.8965 -0.8155 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 0 194.18879999999996 AuxInfo=1/0/N:14,12,13,10,11,4,5,6,7,9,8,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,11.3,14.1/rA:27S1ONCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s2s5;s1s3;s8;s9;s9;s10;s11;s12s13;s4;s4;s5;s5;s6;s6;s7;s7;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.394716 0.000000 2.737389 2.895222 0.000000 4.129453 2.481224 1.487492 0.000000 3.125140 2.496685 1.482644 2.460812 0.000000 5.167232 1.469851 2.482951 1.541534 2.893759 0.000000 4.416245 1.474083 2.468070 2.872314 1.541279 2.412246 0.000000 1.723829 4.239582 1.380240 2.545727 2.506339 3.680741 3.646469 0.000000 2.779268 5.068211 2.464574 2.963295 3.854123 4.110188 4.774322 1.499655 0.000000 3.902139 5.059847 3.075311 3.186340 4.458709 3.894453 4.965289 2.543109 1.423079 0.000000 3.281611 6.314493 3.617503 4.029560 4.945917 5.339846 6.043369 2.529397 1.419459 2.447560 0.000000 5.061979 6.282459 4.438480 4.342372 5.853644 4.992119 6.323090 3.838073 2.461822 1.412085 2.825787 0.000000 4.606089 7.320722 4.823393 4.981318 6.227542 6.174451 7.194868 3.827278 2.457166 2.822904 1.410664 2.445395 0.000000 5.357724 7.313220 5.161494 5.117522 6.616013 6.033302 7.320538 4.344095 2.845731 2.449581 2.451401 1.413947 1.415566 0.000000 4.568464 2.735684 2.112569 1.109322 2.710438 2.170093 3.261348 3.159467 3.677653 4.124760 4.494523 5.197145 5.480089 5.788745 0.000000 4.382937 3.436815 2.135483 1.099580 3.415000 2.190736 3.871185 2.674622 2.487467 2.515401 3.424301 3.457202 4.150428 4.170286 1.792789 0.000000 2.547569 3.457557 2.107918 3.402164 1.103626 3.880799 2.201907 2.577505 4.049078 4.770117 5.062271 6.170902 6.398178 6.874039 3.711147 4.228464 0.000000 3.653254 2.785462 2.122257 2.744427 1.108397 3.319516 2.184535 3.125804 4.440315 5.194553 5.341996 6.540396 6.650482 7.172471 2.523514 3.741328 1.793361 0.000000 5.194900 2.125181 2.781570 2.187757 3.319908 1.112217 2.700948 3.732578 3.988139 3.454366 5.321395 4.503185 6.046106 5.709786 3.095581 2.520110 4.114891 4.016552 0.000000 6.159640 2.060925 3.441642 2.189618 3.871311 1.102242 3.338224 4.601563 4.841050 4.518279 5.957006 5.414692 6.648001 6.417545 2.486371 2.566909 4.909750 4.101547 1.807855 0.000000 5.072559 2.062537 3.427858 3.851484 2.187345 3.335832 1.101824 4.559813 5.791681 6.050753 7.015397 7.417487 8.217867 8.399039 4.040753 4.897606 2.592785 2.492363 3.684171 4.112897 0.000000 4.411326 2.125670 2.761544 3.295131 2.182402 2.695236 1.111403 3.691453 4.688821 4.663141 6.047727 5.989565 7.117627 7.099171 3.963389 4.110700 2.508516 3.100680 2.505382 3.683539 1.806841 0.000000 4.138108 4.382253 2.909707 2.985913 4.112368 3.274236 4.302548 2.755990 2.184003 1.096475 3.441666 2.176089 3.918985 3.441163 4.058896 2.558889 4.471992 4.971450 2.604281 3.964294 5.385035 3.852482 0.000000 3.022230 6.657483 3.844187 4.424355 4.987330 5.851562 6.275123 2.717540 2.169022 3.434352 1.094918 3.920212 2.184449 3.448069 4.687397 4.002600 4.993689 5.223261 5.976044 6.502618 7.151047 6.401753 4.338787 0.000000 5.964930 6.607874 5.154199 4.923577 6.507528 5.281783 6.753172 4.714477 3.451401 2.174381 3.921322 1.095761 3.440504 2.180601 5.836199 4.052499 6.865725 7.253814 4.636018 5.599023 7.844945 6.312250 2.500040 5.015488 0.000000 5.272415 8.290621 5.735590 5.898077 7.097987 7.163897 8.158181 4.700483 3.446367 3.918413 2.172586 3.439385 1.095516 2.180702 6.274159 5.074160 7.228348 7.428466 7.099466 7.597410 9.153946 8.133425 5.014449 2.514194 4.348114 0.000000 6.410104 8.278141 6.235809 6.101380 7.696172 6.946465 8.353436 5.439514 3.941334 3.442898 3.443954 2.181330 2.182767 1.095607 6.748494 5.102957 7.965639 8.245502 6.585570 7.236583 9.440495 8.103552 4.346274 4.354895 2.515039 2.514692 0.000000 0.9978421 0.4136125 0.3176395 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= 171 171 171 171 171 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 6555 NPrTT= 32717 LenC2= 6064 LenP2D= 20338. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.02D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 171 171 171 171 171 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -953.983396039240 -954.039628273198 -0.056232233959 -954.133817013168 -0.094188739969 -954.135736578840 -0.001919565672 -954.149064910774 -0.013328331934 -954.150228232741 -0.001163321967 -954.150459394183 -0.000231161442 -954.150481844795 -0.000022450612 -954.150485029748 -0.000003184953 -954.150522168597 -0.000037138849 -954.150522844407 -0.000000675809 -954.150522787822 0.000000056585 -954.150522878740 -0.000000090918 -954.150522895575 -0.000000016835 -954.150522896809 -0.000000001234 -954.150522896840 -0.000000000031 -954.150522896847 -0.000000000007 -954.150522896868 -0.000000000022 -954.150522897 18 9.513359756767e+02 -4.211391516798e+03 1.320729548799e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 402653184 MDV= 286633740 LenX= 286633740 LenY= 286603023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.56645737e-02 -1.49390445e+00 4.33915362e-02 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 16 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008697081 0.027955908 0.007492771 0.027210137 -0.017508504 -0.007960719 -0.008579585 -0.006719162 0.016570903 0.011923368 -0.012106478 -0.001284678 0.013497129 0.002055000 -0.008040795 -0.005981635 -0.007810955 -0.005213499 0.001713832 0.004675111 0.001804446 0.001383087 0.001266435 -0.000896088 0.023076593 0.022511046 -0.009125997 -0.003379552 -0.006507385 0.020583554 -0.014932636 -0.004057582 -0.018312286 -0.004321038 -0.003743166 0.011274922 -0.007170665 -0.002852665 -0.011213057 -0.011888396 -0.007265703 0.000912878 0.004824508 -0.003054131 -0.008713251 -0.009529132 0.004388539 0.003019463 -0.009331073 0.007091496 -0.001318670 0.009623522 0.004698050 -0.003142941 -0.008262115 -0.000737529 0.008126214 0.003540886 -0.004298832 -0.003209536 0.005711939 0.000309332 -0.001456731 -0.006603563 0.001165569 0.009658078 0.004482837 0.003084076 0.003414439 0.003263863 0.003935681 -0.004123422 -0.002228184 -0.001765738 0.005972133 -0.003657835 -0.001437519 -0.005371755 -0.005689212 -0.003270894 0.000553625 0.027955908 0.009220248 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -954.174472187842 -954.174670327024 -0.000198139182 -954.174669023199 0.000001303825 -954.174671291687 -0.000002268488 -954.174767579839 -0.000096288152 -954.174766646081 0.000000933758 -954.174767997317 -0.000001351235 -954.174768103326 -0.000000106009 -954.174768190435 -0.000000087109 -954.174768192157 -0.000000001722 -954.174768192309 -0.000000000152 -954.174768192344 -0.000000000035 -954.174768192335 0.000000000009 -954.174768192 13 9.503021754888e+02 -4.169717664876e+03 1.300534057877e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 402653184 MDV= 286633740 LenX= 286633740 LenY= 286603023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 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 -88.030930 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74104 1.22736 0.97768 1.00886 1.06227 0.89655 1.80963 1.78859 1.79757 0.20997 0.21357 0.21247 0.83235 0.55984 0.66617 0.95300 0.31538 0.76857 1.13243 0.85934 0.95088 0.90074 1.05827 1.00598 1.33586 0.29970 0.22226 0.47485 1.15924 0.83106 0.82564 0.68156 0.96312 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0.29538 0.51443 0.25850 0.51445 0.25626 0.51190 0.28666 0.51636 0.24289 0.51192 0.22376 0.51572 0.25375 0.51534 0.25425 0.51546 0.25233 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 S O N C C C C C C C C C C C H H H H H H H H H H H H H -0.040852 -0.240311 -0.048507 -0.387847 -0.353450 -0.295550 -0.303818 -0.408996 0.434582 -0.362134 -0.355906 -0.230638 -0.217747 -0.232982 0.245783 0.258869 0.258321 0.232857 0.192307 0.227067 0.229290 0.201441 0.240755 0.264319 0.230532 0.230406 0.232210 0.00000 -1.36818074e-01 -1.42208158e+00 -2.50452561e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3478 -3.6146 -0.0637 3.6318 -85.9246 -99.5913 -86.9152 8.2249 1.4849 -1.6582 4.8858 -8.7810 3.8952 8.2249 1.4849 -1.6582 -68.7187 -90.4824 10.3078 -6.4867 6.2347 -7.5751 -5.0337 -19.2966 6.2022 15.5755 -2983.8590 -1268.9478 -348.2386 221.5038 -53.4479 5.5946 107.9777 -89.5621 91.6493 -744.6119 -551.8868 -258.1291 20.9081 -43.0677 3.3266 0 -954.1747682 5.32E-9 1.328E-4 3.6324368,-6.5284327,2.8959959,6.1149856,1.1040204,-1.2328016 C01 [X(C11H13N1O1S1)] -0.1368181 -1.4220816 -0.0250453 @ -0.000031926 0.000096323 -0.000006908 0.000102652 -0.000354730 0.000011137 -0.000375813 0.000249534 0.000026406 0.000091021 -0.000291057 -0.000010551 0.000394969 -0.000149183 0.000031997 -0.000089039 0.000111595 -0.000067708 -0.000288034 0.000563784 -0.000034957 0.000277263 -0.000257186 -0.000086150 -0.000216417 -0.000108762 0.000041845 -0.000058068 0.000054036 -0.000045883 0.000253430 0.000159788 0.000029952 0.000030338 0.000003898 0.000023564 -0.000080530 -0.000093088 0.000038984 0.000033830 0.000052520 -0.000045495 -0.000028131 0.000037759 0.000022101 0.000062210 0.000008451 0.000008449 -0.000012416 -0.000027910 0.000067876 -0.000104513 0.000038101 -0.000004052 -0.000025138 0.000010985 0.000003215 0.000021138 0.000003966 0.000034781 0.000021539 -0.000037271 -0.000026797 0.000056245 -0.000061556 -0.000040676 0.000014720 0.000008752 0.000016209 -0.000053264 -0.000033716 0.000006800 -0.000012155 0.000019539 -0.000008984 0.000009908 -0.000015198 -0.000003140 0.000006181 0.000010626 0.000017986 194.18879999999996 AuxInfo=1/0/N:14,12,13,10,11,4,5,6,7,9,8,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,11.3,14.1/rA:27S1ONCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s2s5;s1s3;s8;s9;s9;s10;s11;s12s13;s4;s4;s5;s5;s6;s6;s7;s7;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2081 CBGUSER 000016244 EM64L-G09RevD.01 21-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H13NOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 194.18879999999996 0 1 AuxInfo=1/0/N:14,12,13,10,11,4,5,6,7,9,8,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,11.3,14.1/rA:27S1ONCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s2s5;s1s3;s8;s9;s9;s10;s11;s12s13;s4;s4;s5;s5;s6;s6;s7;s7;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6873.inp" -scrdir="/scratch/" chk=000016244-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 000016244 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 32 16 14 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 14.0030740 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 2 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 (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| 0.000510 0.000130 0.036147 0.011969 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.767095e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 964.7066449286 174 400 174 55 55 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 27 27 27 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 0 194.18879999999996 AuxInfo=1/0/N:14,12,13,10,11,4,5,6,7,9,8,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,11.3,14.1/rA:27S1ONCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s2s5;s1s3;s8;s9;s9;s10;s11;s12s13;s4;s4;s5;s5;s6;s6;s7;s7;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.394716 0.000000 2.737389 2.895222 0.000000 4.129453 2.481225 1.487492 0.000000 3.125140 2.496685 1.482645 2.460812 0.000000 5.167231 1.469851 2.482951 1.541535 2.893759 0.000000 4.416244 1.474083 2.468070 2.872314 1.541279 2.412246 0.000000 1.723829 4.239582 1.380240 2.545727 2.506339 3.680741 3.646470 0.000000 2.779268 5.068212 2.464575 2.963295 3.854123 4.110189 4.774322 1.499656 0.000000 3.902138 5.059847 3.075310 3.186339 4.458708 3.894452 4.965289 2.543108 1.423079 0.000000 3.281611 6.314494 3.617503 4.029560 4.945917 5.339847 6.043370 2.529397 1.419458 2.447560 0.000000 5.061978 6.282460 4.438479 4.342372 5.853644 4.992118 6.323090 3.838072 2.461821 1.412085 2.825787 0.000000 4.606088 7.320722 4.823393 4.981317 6.227542 6.174451 7.194869 3.827277 2.457165 2.822904 1.410664 2.445395 0.000000 5.357724 7.313221 5.161494 5.117522 6.616013 6.033302 7.320538 4.344095 2.845731 2.449581 2.451402 1.413947 1.415567 0.000000 4.568464 2.735684 2.112569 1.109322 2.710439 2.170093 3.261349 3.159467 3.677653 4.124760 4.494524 5.197145 5.480089 5.788745 0.000000 4.382937 3.436815 2.135483 1.099579 3.415000 2.190736 3.871185 2.674622 2.487466 2.515401 3.424301 3.457202 4.150428 4.170286 1.792789 0.000000 2.547569 3.457557 2.107918 3.402164 1.103626 3.880799 2.201907 2.577505 4.049078 4.770117 5.062271 6.170902 6.398177 6.874039 3.711147 4.228463 0.000000 3.653254 2.785462 2.122258 2.744427 1.108398 3.319516 2.184535 3.125805 4.440315 5.194552 5.341997 6.540396 6.650482 7.172471 2.523514 3.741327 1.793361 0.000000 5.194900 2.125181 2.781570 2.187757 3.319908 1.112217 2.700948 3.732578 3.988139 3.454366 5.321395 4.503185 6.046106 5.709787 3.095581 2.520110 4.114891 4.016552 0.000000 6.159639 2.060925 3.441641 2.189618 3.871311 1.102242 3.338225 4.601563 4.841049 4.518278 5.957005 5.414692 6.648000 6.417544 2.486370 2.566909 4.909750 4.101546 1.807855 0.000000 5.072558 2.062537 3.427857 3.851484 2.187344 3.335832 1.101823 4.559813 5.791681 6.050752 7.015396 7.417486 8.217867 8.399039 4.040753 4.897605 2.592785 2.492362 3.684171 4.112897 0.000000 4.411326 2.125670 2.761544 3.295131 2.182402 2.695236 1.111403 3.691453 4.688822 4.663140 6.047727 5.989564 7.117626 7.099171 3.963389 4.110700 2.508517 3.100681 2.505381 3.683539 1.806842 0.000000 4.138107 4.382253 2.909707 2.985913 4.112368 3.274236 4.302548 2.755990 2.184003 1.096476 3.441666 2.176089 3.918986 3.441163 4.058896 2.558888 4.471992 4.971449 2.604281 3.964293 5.385034 3.852480 0.000000 3.022230 6.657484 3.844187 4.424355 4.987330 5.851563 6.275123 2.717539 2.169022 3.434352 1.094918 3.920212 2.184449 3.448069 4.687398 4.002600 4.993689 5.223261 5.976044 6.502617 7.151047 6.401753 4.338787 0.000000 5.964930 6.607874 5.154199 4.923577 6.507528 5.281783 6.753172 4.714477 3.451400 2.174382 3.921322 1.095761 3.440504 2.180601 5.836199 4.052499 6.865726 7.253814 4.636019 5.599023 7.844945 6.312250 2.500041 5.015488 0.000000 5.272414 8.290622 5.735590 5.898077 7.097987 7.163897 8.158181 4.700483 3.446366 3.918413 2.172585 3.439386 1.095516 2.180703 6.274159 5.074160 7.228348 7.428465 7.099466 7.597410 9.153945 8.133425 5.014449 2.514193 4.348114 0.000000 6.410104 8.278141 6.235809 6.101381 7.696172 6.946466 8.353436 5.439513 3.941334 3.442898 3.443954 2.181330 2.182768 1.095607 6.748495 5.102957 7.965639 8.245502 6.585571 7.236582 9.440495 8.103552 4.346275 4.354895 2.515039 2.514693 0.000000 C11H13NOS 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 0 194.18879999999996 AuxInfo=1/0/N:14,12,13,10,11,4,5,6,7,9,8,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,11.3,14.1/rA:27S1ONCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s2s5;s1s3;s8;s9;s9;s10;s11;s12s13;s4;s4;s5;s5;s6;s6;s7;s7;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9978422 0.4136125 0.3176395 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= 6555 NPrTT= 32717 LenC2= 6064 LenP2D= 20338. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.02D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 171 171 171 171 171 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -954.023262616234 -954.064146970764 -0.040884354530 -954.145725082150 -0.081578111385 -954.146447114919 -0.000722032769 -954.170552804542 -0.024105689623 -954.174528624667 -0.003975820126 -954.174827293619 -0.000298668952 -954.174847254740 -0.000019961120 -954.174853746780 -0.000006492040 -954.174776824382 0.000076922398 -954.174777003713 -0.000000179331 -954.174776993750 0.000000009963 -954.174777238605 -0.000000244854 -954.174777319912 -0.000000081308 -954.174777320799 -0.000000000887 -954.174777320924 -0.000000000125 -954.174777320934 -0.000000000010 -954.174777321 17 9.503021210738e+02 -4.169717864169e+03 1.300534320846e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699333. IVT= 111808 IEndB= 111808 NGot= 402653184 MDV= 286633452 LenX= 286633452 LenY= 286602735 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118595557. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 7.79D-15 1.19D-09 XBig12= 4.50D+02 1.33D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 7.79D-15 1.19D-09 XBig12= 1.49D+02 2.56D+00. 81 vectors produced by pass 2 Test12= 7.79D-15 1.19D-09 XBig12= 6.78D-01 7.11D-02. 81 vectors produced by pass 3 Test12= 7.79D-15 1.19D-09 XBig12= 3.72D-04 1.69D-03. 55 vectors produced by pass 4 Test12= 7.79D-15 1.19D-09 XBig12= 4.68D-08 2.19D-05. 5 vectors produced by pass 5 Test12= 7.79D-15 1.19D-09 XBig12= 6.26D-12 1.90D-07. 2 vectors produced by pass 6 Test12= 7.79D-15 1.19D-09 XBig12= 1.23D-15 3.24D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 386 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 184.286 -10.037 157.636 4.792 5.866 94.350 308.316 -8.875 356.124 10.525 9.970 172.742 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1267.800S 2017-04-21T14:29:34.000+02:00 -88.03092 -18.77640 -14.05744 -9.98466 -9.96092 -9.95668 -9.95199 -9.94092 -9.93126 -9.91977 -9.91780 -9.91703 -9.91525 -9.91462 -7.63271 -5.65615 -5.64979 -5.64314 -0.95218 -0.89213 -0.78904 -0.72911 -0.72338 -0.68522 -0.67493 -0.63667 -0.61104 -0.57182 -0.55641 -0.54764 -0.50582 -0.48623 -0.44677 -0.44216 -0.43599 -0.43472 -0.41750 -0.40950 -0.39631 -0.38830 -0.38256 -0.37353 -0.34552 -0.34299 -0.33548 -0.32840 -0.31556 -0.30192 -0.29614 -0.27524 -0.23719 -0.23528 -0.22373 -0.19205 -0.16974 -0.08008 -0.04761 -0.03173 0.03615 0.06621 0.06726 0.08198 0.08602 0.09644 0.10442 0.11510 0.11798 0.12329 0.12763 0.13385 0.13743 0.14420 0.15360 0.16068 0.16519 0.17869 0.18495 0.19175 0.20210 0.20614 0.21435 0.22437 0.23013 0.25495 0.26383 0.26776 0.27830 0.28388 0.28944 0.29721 0.31605 0.32849 0.33259 0.33813 0.34690 0.35522 0.36153 0.36365 0.36780 0.37198 0.38998 0.39022 0.39423 0.40501 0.41071 0.42814 0.43680 0.44832 0.45061 0.47774 0.49459 0.51072 0.52393 0.53086 0.57157 0.58849 0.60363 0.61280 0.62109 0.62939 0.65044 0.65984 0.69638 0.70411 0.72655 0.73954 0.77462 0.83667 0.86718 0.87752 0.89769 0.90303 0.92117 0.94307 0.95851 0.97032 0.98880 1.01136 1.03735 1.03977 1.07804 1.09078 1.10544 1.11471 1.13602 1.14776 1.16956 1.18074 1.20006 1.24549 1.25670 1.32135 1.43109 1.48179 1.48594 1.68236 5.15271 5.20658 5.21301 7.46634 22.29245 22.44440 22.50580 22.52777 22.54731 22.57885 22.58908 22.63302 22.64623 22.66966 22.76695 31.47812 41.50502 191.71032 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 S O N C C C C C C C C C C C H H H H H H H H H H H H H -0.041049 -0.240302 -0.048850 -0.387596 -0.353680 -0.295689 -0.303652 -0.408470 0.434510 -0.362020 -0.356076 -0.230650 -0.217746 -0.232940 0.245769 0.258804 0.258325 0.232951 0.192352 0.227074 0.229269 0.201402 0.240748 0.264375 0.230545 0.230408 0.232189 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 S O N C C C C C C C C C C C -0.041049 -0.240302 -0.048850 0.116978 0.137596 0.123737 0.127018 -0.408470 0.434510 -0.121272 -0.091701 -0.000105 0.012661 -0.000750 0.00000 8.04943743e-02 -1.38745497e+00 3.30583913e-01 1.84286317e+02 -1.00367715e+01 1.57635814e+02 4.79216836e+00 5.86637746e+00 9.43497849e+01 -9.0730 -0.0016 -0.0014 0.0018 6.6915 12.7297 41.0431 59.0209 63.5417 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 41.0056 58.8191 63.4380 91.6140 178.1132 200.2288 249.5067 279.7718 291.9808 323.9729 396.0771 402.9798 417.7412 458.5228 505.2611 513.4630 596.2345 612.5285 627.4161 670.5461 699.9608 767.7378 792.6912 830.6983 842.1154 853.5709 892.2513 926.2554 976.1041 981.1726 987.4486 996.2681 1012.2221 1016.9596 1030.6808 1049.3032 1071.8642 1080.6869 1103.3935 1162.9456 1172.8711 1186.5353 1188.6969 1207.0323 1249.2055 1271.1803 1276.3438 1311.8073 1324.0433 1339.5972 1350.4436 1365.7018 1374.9398 1423.5021 1430.9936 1447.3724 1453.3782 1455.6933 1467.1120 1478.6779 1579.9573 1604.7956 2947.2444 2958.1614 2979.5463 2985.4003 3065.6251 3085.1593 3091.4816 3106.7969 3121.6363 3132.0204 3143.3695 3154.9871 3168.0889 4.3087 4.3304 4.2185 4.5479 3.3165 5.4177 3.8937 4.3950 3.1562 3.5657 3.7026 2.9193 2.0334 2.8002 4.8916 3.9815 3.2708 3.6445 6.2765 4.2020 1.8045 1.8585 4.3044 1.6790 3.8677 1.2557 2.6371 1.4338 1.6489 2.9534 5.8489 1.3497 2.5231 2.5305 2.0675 2.0373 4.0113 1.6106 2.2055 3.8438 1.0578 1.1127 1.0715 1.6299 1.4330 1.6492 1.6980 1.3585 1.2661 1.2428 1.3710 1.2910 6.6812 2.5589 2.1950 1.0821 1.0808 1.1136 1.2264 2.2943 5.9231 6.1036 1.0683 1.0682 1.0675 1.0625 1.0991 1.0959 1.0976 1.0938 1.0860 1.0874 1.0924 1.0959 1.1012 0.0043 0.0088 0.0100 0.0225 0.0620 0.1280 0.1428 0.2027 0.1585 0.2205 0.3422 0.2793 0.2091 0.3469 0.7358 0.6185 0.6851 0.8056 1.4557 1.1132 0.5209 0.6454 1.5936 0.6826 1.6160 0.5390 1.2370 0.7248 0.9257 1.6752 3.3601 0.7893 1.5231 1.5419 1.2940 1.3216 2.7153 1.1083 1.5820 3.0629 0.8574 0.9230 0.8920 1.3991 1.3175 1.5701 1.6298 1.3774 1.3078 1.3140 1.4731 1.4187 7.4417 3.0551 2.6483 1.3356 1.3451 1.3903 1.5552 2.9556 8.7114 9.2613 5.4673 5.5072 5.5835 5.5796 6.0861 6.1455 6.1808 6.2203 6.2352 6.2847 6.3596 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