Gaussian 09 GINC-KIMIK2022 CBGUSER 000106268 EM64L-G09RevD.01 31-Jul-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 280.2183999999998 1 1 AuxInfo=1/0/N:19,20,16,17,13,14,10,11,18,15,12,9,8,7,6,5,2,3,4,1/E:(1,2)(3,4)(5,6)(7,8)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.2,15.2,16.2,18.1,19.1/rA:29SOO1O1N2N2N2N1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:s1;s1;s1;;s5;;s7;s1;s9;s9;s5;s10s12;s11s12;s6;s15;s15;s7;s16s18;s17s18;s10;s11;s13;s14;s16;s17;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16627.inp" -scrdir="/scratch/" chk=000106268.chk nprocshared=4 mem=7GB #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 000106268 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 32 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 1 1 2 5 5 6 7 7 9 9 10 10 11 11 12 12 13 14 15 15 16 16 17 17 18 18 19 20 2 3 4 9 29 6 12 15 8 18 10 11 13 21 14 22 13 14 23 24 16 17 19 25 20 26 19 20 27 28 1.635 1.4558 1.4547 1.7458 0.9862 1.2535 1.4054 1.3985 1.0926 1.3796 1.395 1.395 1.3948 1.0863 1.3949 1.0863 1.3914 1.3915 1.0868 1.0867 1.3948 1.3948 1.3948 1.0869 1.3949 1.0869 1.395 1.3949 1.0867 1.0868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 6 5 1 1 10 9 9 13 9 9 14 5 5 13 10 10 12 11 11 12 6 6 16 15 15 19 15 15 20 7 7 19 16 16 18 17 17 18 1 1 1 1 1 1 2 5 6 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 3 4 9 4 9 9 29 12 15 10 11 11 13 21 21 14 22 22 13 14 14 12 23 23 12 24 24 16 17 17 19 25 25 20 26 26 19 20 20 18 27 27 18 28 28 106.9384 108.0807 105.2336 120.6428 107.9986 106.9642 115.3833 109.9811 110.0028 120.0202 119.9862 119.9936 120.0094 121.3197 118.6691 119.9928 121.2794 118.7263 119.7532 119.7568 120.49 119.7533 119.5384 120.7082 119.7608 119.5362 120.7029 120.0029 119.9966 120.0004 119.9989 120.5426 119.4586 120.0048 120.5438 119.4513 119.9683 120.0393 119.9923 120.0053 119.5611 120.4337 119.9983 119.563 120.4387 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A46 A47 8 8 7 7 18 18 27 27 -1 -2 179.9948 estimate D2E/DX2|estimate D2E/DX2 180.0103 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 3 4 9 2 2 3 3 4 4 12 6 6 5 5 1 1 11 11 1 1 10 10 9 9 21 21 9 9 22 22 5 5 14 14 5 5 13 13 6 6 17 17 6 6 16 16 15 15 25 25 15 15 26 26 7 7 20 20 7 7 19 19 1 1 1 1 1 1 1 1 1 5 5 5 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 2 2 2 9 9 9 9 9 9 6 12 12 15 15 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 29 29 29 10 11 10 11 10 11 15 13 14 16 17 13 21 13 21 14 22 14 22 12 23 12 23 12 24 12 24 10 23 10 23 11 24 11 24 19 25 19 25 20 26 20 26 18 27 18 27 18 28 18 28 16 27 16 27 17 28 17 28 -52.8663 175.8411 61.8236 90.0028 -90.0213 -156.0455 23.9304 -24.7916 155.1843 179.9868 90.002 -89.9693 89.9902 -89.9344 179.9824 -0.5018 0.0065 179.5223 -179.9771 0.4719 -0.0012 -179.5522 -0.0022 179.8499 -179.5307 0.3214 -0.0085 -179.8694 179.5539 -0.307 -179.9786 0.171 -0.0076 -179.8579 179.9839 -0.1568 0.0129 179.8721 -179.9246 0.1027 0.0 -179.9726 179.9299 -0.1066 0.0053 179.9688 -0.0059 -179.9877 179.967 -0.0148 -0.0047 179.9836 -179.9686 0.0198 -179.9737 0.008 0.0065 179.9882 179.979 -0.0093 -0.0012 -179.9894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 149 174 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 29 29 29 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= 10153 NPrTT= 52449 LenC2= 7984 LenP2D= 25820. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 5.54D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00168 0.00361 0.01024 0.01472 0.01774 0.02118 0.02134 0.02142 0.02150 0.02152 0.02156 0.02158 0.02158 0.02160 0.02161 0.02173 0.02177 0.02186 0.02227 0.02250 0.02313 0.02433 0.06120 0.06788 0.08130 0.10104 0.11855 0.11966 0.15369 0.15599 0.15839 0.15972 0.15998 0.16002 0.16005 0.16046 0.16139 0.17218 0.17888 0.20783 0.21971 0.22206 0.22702 0.23177 0.23257 0.24032 0.24778 0.25006 0.25481 0.25796 0.28424 0.29312 0.30225 0.35173 0.35183 0.35192 0.35199 0.35222 0.35242 0.35257 0.35486 0.39788 0.42109 0.42442 0.42567 0.43528 0.43849 0.46333 0.46430 0.46519 0.46593 0.46711 0.46847 0.47619 0.49809 0.50197 0.50885 0.67299 0.79277 0.93279 1.69928 RFO step: Lambda=-1.72862579D-07. 1 2 3 0.00133213 0.00000141 0.00000000 0.00000098 0.00000008 0.00000008 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 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 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 3.48998 3.05048 3.05133 3.57480 1.89368 2.46521 2.67573 2.64331 2.20161 2.58744 2.66605 2.65423 2.65040 2.06866 2.65993 2.06764 2.70310 2.69579 2.06696 2.06719 2.71450 2.70593 2.63144 2.06689 2.63247 2.06627 2.71357 2.71447 2.06770 2.06659 1.91962 1.91912 1.62526 2.13038 1.90253 1.89959 1.90450 2.03707 2.06875 2.05176 2.05409 2.17692 2.05635 2.09868 2.12800 2.04662 2.10754 2.12892 2.17266 1.99442 2.11608 2.08037 2.11452 2.08828 2.08993 2.11901 2.07423 2.13899 2.03986 2.10037 2.09895 2.07974 2.10443 2.10376 2.07423 2.10520 2.07305 2.07480 2.13534 2.06562 2.11593 2.10157 2.06205 2.11648 2.10465 3.14369 3.13390 1.18252 -1.21101 3.12899 1.58567 -1.58558 -2.73603 0.37590 -0.37468 2.73725 -2.94178 0.09484 -3.05540 0.56904 -2.66792 3.11607 -0.00691 0.00643 -3.11655 -3.11740 0.00919 -0.00780 3.11878 0.00443 -3.13335 3.12707 -0.01070 -0.00171 -3.13888 -3.12810 0.01792 3.11869 -0.02666 -0.01367 3.12416 -3.12094 0.01633 0.01231 -3.13360 3.06872 -0.08498 0.02571 -3.12799 -3.07368 0.06846 -0.02522 3.11691 -0.01377 3.11530 3.14010 -0.01402 0.01278 -3.13208 -3.12937 0.00896 -3.14083 0.01318 0.00152 -3.12765 3.14137 0.00302 -0.00098 -3.13933 -0.00016 0.00001 0.00000 -0.00001 0.00000 0.00007 -0.00003 -0.00007 -0.00003 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00004 0.00003 0.00000 0.00001 0.00001 0.00005 -0.00001 0.00000 -0.00003 0.00000 0.00004 0.00004 0.00000 0.00000 -0.00006 -0.00001 0.00009 0.00005 -0.00002 -0.00005 0.00000 0.00008 0.00006 0.00003 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00044 0.00016 0.00010 0.00000 0.00003 0.00002 -0.00028 -0.00032 0.00008 -0.00009 0.00003 -0.00003 -0.00006 -0.00002 -0.00003 0.00000 0.00008 0.00006 0.00001 0.00001 0.00004 0.00012 -0.00002 0.00000 -0.00005 -0.00001 0.00000 0.00004 -0.00001 -0.00001 -0.00027 0.00029 -0.00002 -0.00003 0.00010 -0.00007 0.00001 0.00011 0.00054 0.00004 -0.00008 0.00004 -0.00004 0.00011 -0.00007 -0.00002 0.00001 0.00002 0.00010 -0.00001 -0.00009 0.00006 -0.00003 -0.00003 0.00005 0.00002 -0.00006 0.00001 0.00013 -0.00013 0.00007 -0.00006 -0.00001 0.00005 -0.00006 0.00001 0.00007 0.00005 -0.00012 0.00007 -0.00003 -0.00004 0.00008 -0.00002 -0.00006 -0.00031 -0.00008 -0.00066 -0.00064 -0.00061 -0.00146 -0.00137 -0.00173 -0.00164 -0.00175 -0.00166 0.00020 0.00054 0.00062 0.00110 0.00117 0.00008 0.00009 -0.00002 -0.00001 -0.00011 -0.00013 -0.00001 -0.00003 0.00005 0.00007 0.00004 0.00006 0.00001 0.00009 0.00003 0.00010 0.00004 0.00001 -0.00005 -0.00007 -0.00006 -0.00013 0.00002 -0.00005 -0.00018 -0.00020 -0.00026 -0.00029 0.00016 0.00023 0.00024 0.00031 0.00006 0.00000 0.00008 0.00003 -0.00001 0.00001 -0.00008 -0.00006 0.00019 0.00024 0.00017 0.00023 -0.00021 -0.00024 -0.00020 -0.00022 -0.00035 -0.00002 0.00000 -0.00003 -0.00003 0.00015 -0.00004 -0.00004 -0.00004 -0.00008 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00007 0.00005 -0.00001 0.00001 0.00002 0.00002 -0.00003 0.00002 -0.00005 0.00002 0.00007 0.00005 0.00001 0.00001 -0.00007 -0.00002 0.00019 0.00013 -0.00016 -0.00006 0.00011 0.00022 -0.00043 0.00012 -0.00010 -0.00003 0.00002 -0.00001 -0.00001 0.00002 -0.00005 0.00003 0.00007 -0.00001 -0.00007 0.00003 -0.00002 -0.00001 0.00003 0.00003 -0.00007 0.00004 -0.00004 0.00002 0.00000 0.00004 -0.00004 -0.00001 0.00000 0.00001 -0.00002 0.00004 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00002 0.00008 0.00011 0.00204 0.00194 0.00193 -0.00109 -0.00116 -0.00113 -0.00119 -0.00113 -0.00119 -0.00004 0.00020 -0.00016 -0.00133 -0.00109 0.00001 -0.00010 0.00008 -0.00003 0.00005 0.00022 -0.00001 0.00015 -0.00022 -0.00022 -0.00010 -0.00011 0.00008 0.00008 -0.00008 -0.00008 -0.00008 -0.00008 0.00030 0.00030 0.00012 0.00012 -0.00023 -0.00022 0.00022 0.00023 -0.00003 -0.00002 -0.00011 -0.00023 0.00013 0.00001 -0.00002 0.00000 -0.00003 0.00000 -0.00018 -0.00012 -0.00006 0.00000 0.00001 -0.00001 -0.00004 -0.00006 0.00009 0.00002 0.00014 0.00007 -0.00079 0.00015 0.00010 -0.00003 0.00000 0.00017 -0.00032 -0.00036 0.00004 -0.00017 0.00004 -0.00001 -0.00005 -0.00002 -0.00004 0.00001 0.00016 0.00011 0.00000 0.00002 0.00006 0.00014 -0.00005 0.00002 -0.00010 0.00001 0.00006 0.00009 0.00000 0.00000 -0.00034 0.00027 0.00018 0.00010 -0.00006 -0.00014 0.00012 0.00033 0.00011 0.00017 -0.00018 0.00001 -0.00002 0.00010 -0.00008 0.00000 -0.00005 0.00005 0.00018 -0.00002 -0.00016 0.00009 -0.00005 -0.00004 0.00008 0.00005 -0.00013 0.00005 0.00009 -0.00012 0.00007 -0.00002 -0.00005 0.00003 -0.00006 0.00003 0.00005 0.00009 -0.00013 0.00006 -0.00003 -0.00003 0.00009 -0.00002 -0.00007 -0.00023 0.00002 0.00138 0.00130 0.00133 -0.00255 -0.00252 -0.00286 -0.00283 -0.00288 -0.00286 0.00015 0.00074 0.00046 -0.00023 0.00008 0.00009 -0.00001 0.00006 -0.00004 -0.00006 0.00009 -0.00003 0.00012 -0.00017 -0.00015 -0.00006 -0.00004 0.00009 0.00017 -0.00005 0.00002 -0.00005 -0.00007 0.00025 0.00023 0.00005 -0.00002 -0.00021 -0.00028 0.00005 0.00003 -0.00029 -0.00031 0.00005 0.00000 0.00037 0.00032 0.00004 0.00001 0.00006 0.00002 -0.00019 -0.00010 -0.00014 -0.00005 0.00020 0.00023 0.00013 0.00017 -0.00012 -0.00021 -0.00006 -0.00015 3.48919 3.05063 3.05143 3.57477 1.89368 2.46538 2.67541 2.64295 2.20165 2.58727 2.66608 2.65421 2.65035 2.06864 2.65989 2.06765 2.70326 2.69589 2.06696 2.06721 2.71457 2.70607 2.63139 2.06691 2.63237 2.06628 2.71363 2.71457 2.06770 2.06660 1.91928 1.91939 1.62543 2.13048 1.90247 1.89946 1.90462 2.03740 2.06887 2.05193 2.05391 2.17693 2.05633 2.09878 2.12792 2.04662 2.10749 2.12897 2.17283 1.99440 2.11592 2.08046 2.11447 2.08825 2.09002 2.11906 2.07410 2.13904 2.03995 2.10025 2.09902 2.07973 2.10438 2.10379 2.07417 2.10522 2.07310 2.07488 2.13520 2.06569 2.11589 2.10154 2.06215 2.11646 2.10458 3.14345 3.13393 1.18390 -1.20971 3.13031 1.58312 -1.58810 -2.73889 0.37307 -0.37757 2.73439 -2.94163 0.09558 -3.05494 0.56881 -2.66784 3.11616 -0.00692 0.00650 -3.11658 -3.11746 0.00927 -0.00783 3.11890 0.00426 -3.13349 3.12701 -0.01074 -0.00162 -3.13871 -3.12815 0.01794 3.11865 -0.02673 -0.01343 3.12438 -3.12089 0.01632 0.01210 -3.13388 3.06876 -0.08495 0.02542 -3.12830 -3.07362 0.06846 -0.02485 3.11723 -0.01373 3.11531 3.14016 -0.01399 0.01258 -3.13219 -3.12951 0.00890 -3.14063 0.01342 0.00166 -3.12748 3.14125 0.00281 -0.00104 -3.13948 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000159 0.000025 0.007467 0.001332 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.473087e-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 1 1 1 1 2 5 5 6 7 7 9 9 10 10 11 11 12 12 13 14 15 15 16 16 17 17 18 18 19 20 2 3 4 9 29 6 12 15 8 18 10 11 13 21 14 22 13 14 23 24 16 17 19 25 20 26 19 20 27 28 1.8468 1.6142 1.6147 1.8917 1.0021 1.3045 1.4159 1.3988 1.165 1.3692 1.4108 1.4046 1.4025 1.0947 1.4076 1.0941 1.4304 1.4266 1.0938 1.0939 1.4365 1.4319 1.3925 1.0938 1.393 1.0934 1.436 1.4364 1.0942 1.0936 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-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 2 2 2 3 3 4 1 6 5 1 1 10 9 9 13 9 9 14 5 5 13 10 10 12 11 11 12 6 6 16 15 15 19 15 15 20 7 7 19 16 16 18 17 17 18 1 1 1 1 1 1 2 5 6 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 3 4 9 4 9 9 29 12 15 10 11 11 13 21 21 14 22 22 13 14 14 12 23 23 12 24 24 16 17 17 19 25 25 20 26 26 19 20 20 18 27 27 18 28 28 109.9864 109.9577 93.1203 122.0616 109.0069 108.8388 109.1197 116.7158 118.5308 117.5571 117.6905 124.7283 117.8203 120.2455 121.9252 117.2627 120.7532 121.9784 124.4841 114.2717 121.2423 119.1967 121.1532 119.6498 119.7443 121.4105 118.8447 122.5551 116.8756 120.3422 120.2611 119.1605 120.5747 120.5364 118.8447 120.6189 118.7771 118.877 122.3459 118.3515 121.2336 120.411 118.1469 121.2652 120.5876 -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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A46 8 7 18 27 -1 180.1201 -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 3 4 9 2 2 3 3 4 4 12 6 6 5 5 1 1 11 11 1 1 10 10 9 9 21 21 9 9 22 22 5 5 14 14 5 5 13 13 6 6 17 17 6 6 16 16 15 15 25 25 15 15 26 26 7 7 20 20 7 7 19 1 1 1 1 1 1 1 1 1 5 5 5 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 2 2 2 9 9 9 9 9 9 6 12 12 15 15 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 29 29 29 10 11 10 11 10 11 15 13 14 16 17 13 21 13 21 14 22 14 22 12 23 12 23 12 24 12 24 10 23 10 23 11 24 11 24 19 25 19 25 20 26 20 26 18 27 18 27 18 28 18 28 16 27 16 27 17 28 17 67.7535 -69.3859 179.2777 90.8525 -90.8471 -156.763 21.5374 -21.4676 156.8328 -168.5516 5.4341 -175.0617 32.6037 -152.8608 178.5374 -0.396 0.3685 -178.5649 -178.6138 0.5263 -0.4471 178.693 0.2538 -179.5275 179.1682 -0.6131 -0.0982 -179.8444 -179.227 1.0267 178.6879 -1.5275 -0.7835 179.0011 -178.8169 0.9358 0.7051 -179.5421 175.8246 -4.869 1.4731 -179.2205 -176.1087 3.9225 -1.4453 178.586 -0.7889 178.4934 179.9146 -0.8031 0.732 -179.4551 -179.2998 0.5131 -179.9562 0.7554 0.0874 -179.201 179.9872 0.173 -0.0564 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 280.2183999999998 AuxInfo=1/0/N:19,20,16,17,13,14,10,11,18,15,12,9,8,7,6,5,2,3,4,1/E:(1,2)(3,4)(5,6)(7,8)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.2,15.2,16.2,18.1,19.1/rA:29SOO1O1N2N2N2N1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:s1;s1;s1;;s5;;s7;s1;s9;s9;s5;s10s12;s11s12;s6;s15;s15;s7;s16s18;s17s18;s10;s11;s13;s14;s16;s17;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.634995 0.000000 1.455816 2.485870 0.000000 1.454675 2.503115 2.528684 0.000000 5.934163 6.556772 6.532130 6.509056 0.000000 6.470282 7.329837 6.955479 6.928671 1.253476 0.000000 11.988088 12.663506 12.459208 12.433244 6.110528 5.567960 0.000000 13.075871 13.732028 13.545452 13.519467 7.185758 6.660580 1.092619 0.000000 1.745795 2.687193 2.595738 2.577952 4.188368 4.764407 10.252232 11.338316 0.000000 2.725894 3.493356 3.847726 2.927396 3.693788 4.266686 9.635648 10.713033 1.394957 0.000000 2.725481 3.493124 2.947417 3.830146 3.694077 4.266800 9.635659 10.713178 1.395012 2.416106 0.000000 4.528801 5.203546 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4.095838 3.693436 4.761471 10.000141 11.140762 1.404556 2.494173 0.000000 4.650189 5.116623 5.393014 5.383542 1.415936 2.316783 7.703089 8.860795 2.758734 2.443458 2.451275 0.000000 4.142133 4.641898 5.234631 4.502005 2.518814 2.814507 8.316970 9.477877 2.409233 1.402531 2.866830 1.430419 0.000000 4.139716 4.639109 4.512446 5.224404 2.387581 3.573580 8.646546 9.780724 2.401097 2.854532 1.407574 1.426551 2.489550 0.000000 8.179753 8.468439 8.989241 8.682347 2.324110 1.398777 4.167642 5.332636 6.304675 5.588861 5.995413 3.600624 4.190862 4.709504 0.000000 8.778128 8.858805 9.494552 9.475964 2.872733 2.486443 3.671655 4.784359 6.902594 6.374873 6.392592 4.208170 5.036904 5.049982 1.436453 0.000000 9.151550 9.548611 10.024395 9.461009 3.560169 2.412019 3.671604 4.783723 7.318510 6.443607 7.150452 4.717971 5.054413 5.920092 1.431917 2.488355 0.000000 10.940997 11.097702 11.725639 11.456204 5.000147 4.193950 1.369214 2.534240 9.063880 8.349897 8.668027 6.346133 6.955362 7.325757 2.798442 2.429021 2.427310 0.000000 10.166894 10.203499 10.878995 10.847628 4.246838 3.744652 2.414484 3.463285 8.293569 7.737003 7.769610 5.597539 6.385470 6.416413 2.453259 1.392499 2.861905 1.435959 0.000000 10.495546 10.815268 11.350483 10.835324 4.745851 3.696980 2.416144 3.463440 8.647729 7.795446 8.412222 5.995889 6.400673 7.130306 2.453150 2.865790 1.393046 1.436438 2.516447 0.000000 2.930145 3.533571 4.400897 2.655734 4.695583 4.931632 10.341576 11.491422 2.178204 1.094688 3.469884 3.452617 2.188433 3.948252 6.285340 7.161123 6.992538 8.996717 8.485207 8.342784 0.000000 2.936535 3.537966 2.670865 4.405850 4.579575 5.731174 10.805182 11.927917 2.177517 3.474044 1.094148 3.457789 3.960255 2.193100 6.900647 7.180131 8.095971 9.498566 8.528111 9.321879 4.352874 0.000000 5.014543 5.452927 6.213024 5.114815 2.781769 2.543089 7.830778 8.978110 3.415987 2.179611 3.960267 2.188711 1.093788 3.472945 3.828152 4.850269 4.456990 6.491817 6.107441 5.797723 2.547291 5.053829 0.000000 5.018672 5.453033 5.136232 6.209510 2.558112 3.856453 8.418781 9.515945 3.410527 3.947800 2.186970 2.176554 3.467980 1.093909 4.755519 4.858615 6.030426 7.155976 6.148744 7.122458 5.041824 2.557201 4.357282 0.000000 8.257239 8.222322 8.895258 9.106355 2.634303 2.732767 4.572550 5.624459 6.415972 6.069481 5.779464 3.845772 4.835758 4.457059 2.188785 1.093753 3.471417 3.432881 2.164436 3.959068 6.936223 6.480994 4.863216 4.165084 0.000000 8.934911 9.473413 9.858361 9.073803 3.830306 2.608989 4.574252 5.625659 7.174042 6.189642 7.165712 4.767658 4.861903 6.046997 2.180977 3.469538 1.093425 3.431790 3.954722 2.165122 6.621318 8.153812 4.144301 6.300755 4.359633 0.000000 10.759176 10.677630 11.406365 11.546990 4.961593 4.651533 2.661399 3.456363 8.909837 8.461910 8.285708 6.278274 7.158325 6.941217 3.455145 2.171724 3.955711 2.202244 1.094178 3.501690 9.251370 8.959492 6.969187 6.557533 2.516253 5.048729 0.000000 11.293771 11.677562 12.181073 11.522442 5.696575 4.582083 2.666623 3.459662 9.476977 8.550730 9.316684 6.889188 7.177866 8.066725 3.453509 3.959103 2.172059 2.204088 3.502340 1.093594 9.016605 10.247999 6.484894 8.099403 5.052535 2.517552 4.398101 0.000000 2.372188 1.002093 3.089600 3.101637 7.451219 8.200026 13.393311 14.517785 3.637352 4.380346 4.371424 6.114370 5.605731 5.598895 9.464082 9.845430 10.534001 12.083990 11.182933 11.801156 4.306603 4.300386 6.381855 6.376412 9.194820 10.440752 11.639012 12.655616 0.000000 1.4594404 0.0828783 0.0810991 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= 208 208 208 208 208 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 10153 NPrTT= 52449 LenC2= 7874 LenP2D= 25250. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 6.89D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 209 209 209 209 209 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1302.93196571173 -1300.12528006228 2.806685649449 -1302.57228521618 -2.447005153904 -1292.49203835201 10.080246864174 -1303.47532560478 -10.983287252773 -1301.62463537111 1.850690233677 -1303.32721375071 -1.702578379606 -1303.50749836630 -0.180284615586 -1303.54610675819 -0.038608391889 -1303.54994027528 -0.003833517094 -1303.55084716769 -0.000906892413 -1303.55100677030 -0.000159602611 -1303.55102472546 -0.000017955154 -1303.55102742889 -0.000002703435 -1303.55102882930 -0.000001400404 -1303.55103093191 -0.000002102616 -1303.55103186624 -0.000000934324 -1303.55082507338 0.000206792854 -1303.55082530294 -0.000000229556 -1303.55082501077 0.000000292169 -1303.55082555431 -0.000000543538 -1303.55082561971 -0.000000065399 -1303.55082562318 -0.000000003470 -1303.55082562377 -0.000000000596 -1303.55082562382 -0.000000000044 -1303.55082562382 0.000000000002 -1303.55082562383 -0.000000000015 -1303.55082562 27 1.300981365701e+03 -6.032537303153e+03 1.931534278653e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022702. IVT= 174548 IEndB= 174548 NGot= 939524096 MDV= 610349823 LenX= 610349823 LenY= 610298306 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.31217480e+00 5.36169409e-01 1.17985949e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.055526276 0.001688913 0.037109255 -0.028384319 -0.013737313 0.078263916 -0.040877179 0.147062486 -0.070846441 -0.042736324 -0.141578377 -0.060984006 -0.024203502 0.000124675 0.031911886 0.031239185 -0.000019875 -0.025149822 -0.173596334 0.000104496 -0.022018554 0.176658101 -0.000026273 0.022672460 0.048215898 0.000072409 0.013651811 -0.002486847 -0.010358045 0.001009110 -0.002625957 0.009585665 0.001995264 -0.025077933 0.000283613 0.006185788 -0.000183601 -0.013349927 0.001117270 0.000454632 0.013588289 0.001218150 0.012571097 -0.000033475 -0.011932853 0.011794649 -0.016698818 -0.001339388 0.011826320 0.016725443 -0.001394754 0.008745234 -0.000173441 0.000488119 -0.004772680 -0.030124524 -0.001212957 -0.004809232 0.030258045 -0.001304231 -0.005525875 -0.003616044 -0.002318028 -0.004903811 0.004353334 -0.003104422 0.002912386 -0.004424636 0.000793413 0.003040091 0.004509792 0.000692603 -0.001997982 -0.003907567 -0.000464384 -0.001972721 0.003849994 -0.000481214 0.001963560 -0.005431437 0.000943884 0.001930747 0.005367807 0.000916602 -0.002723878 0.005904791 0.003581522 0.176658101 0.039858803 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1303.67718549377 -1303.67722757673 -0.000042082957 -1303.67721334407 0.000014232658 -1303.67722820995 -0.000014865882 -1303.67722815793 0.000000052022 -1303.67722879022 -0.000000632296 -1303.67722883557 -0.000000045350 -1303.67722884028 -0.000000004708 -1303.67722884073 -0.000000000451 -1303.67722884085 -0.000000000118 -1303.67722884089 -0.000000000043 -1303.67722884 11 1.298481698485e+03 -5.924150643891e+03 1.879641690658e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022702. IVT= 174548 IEndB= 174548 NGot= 939524096 MDV= 610349823 LenX= 610349823 LenY= 610298306 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 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5PY 5PZ 6PX 6PY 6PZ 4 O 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 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 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 O 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74108 1.22732 0.97819 1.00473 1.16564 0.53251 1.79791 1.79552 1.79638 0.20914 0.20944 0.20810 0.71002 0.67633 0.70209 0.50291 0.41814 0.30882 1.13265 0.85920 0.96507 0.95716 1.08223 1.02895 1.22840 0.39000 0.40174 0.51723 1.13291 0.85880 0.98894 1.01241 1.18402 0.96543 1.09840 0.46009 0.34721 0.41897 1.13291 0.85881 0.98877 1.01245 1.22130 1.19772 0.82904 0.47996 0.46908 0.27791 1.16001 0.82991 0.91198 0.84743 0.96536 0.85297 1.00485 0.07592 0.24303 0.16433 1.15981 0.83015 0.89370 0.81918 0.94870 0.87596 1.05447 0.05797 0.26403 0.18518 1.15955 0.83048 0.89739 0.55267 1.03728 0.99788 0.95459 -0.04190 0.30155 0.31864 1.16079 0.82915 0.99339 0.88977 0.97145 0.89269 0.70615 0.10928 0.18215 0.12748 1.17452 0.81382 0.76003 0.60570 0.79862 0.83271 0.91027 -0.03728 0.16058 0.04028 1.17439 0.81402 0.75840 0.56288 0.91969 0.79274 0.89911 -0.04211 0.17602 0.12820 1.17439 0.81405 0.75855 0.55347 0.93122 0.79520 0.88885 0.00475 0.15635 0.10911 1.17440 0.81405 0.77457 0.35732 0.83369 0.83928 0.90702 -0.00574 0.13455 -0.01248 1.17440 0.81404 0.76051 0.55055 0.93370 0.78088 0.88694 0.03343 0.17402 0.13104 1.17445 0.81399 0.76417 0.56875 0.92666 0.77542 0.88633 0.03902 0.18700 0.15334 1.17446 0.81399 0.78165 0.35977 0.85574 0.77115 0.93086 -0.02298 0.18278 -0.10992 1.17439 0.81408 0.76007 0.54767 0.92934 0.75796 0.92372 0.06106 0.19980 0.08841 1.17440 0.81405 0.76018 0.56472 0.91388 0.74819 0.94651 0.03527 0.19990 0.13449 1.17427 0.81421 0.76658 0.29627 0.74564 0.90820 0.96402 -0.03599 0.19543 -0.23604 1.17442 0.81405 0.76158 0.57171 0.92286 0.75179 0.92537 0.08113 0.20607 0.10145 1.17440 0.81409 0.76093 0.56470 0.94677 0.75459 0.90236 0.12305 0.20261 0.06669 0.50193 0.19508 0.50199 0.19104 0.50644 0.20126 0.50672 0.20782 0.50395 0.19581 0.50438 0.19776 0.50484 0.20599 0.50505 0.20358 0.46721 0.12914 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 S O O O N N N N C C C C C C C C C C C C H H H H H H H H H 1.015758 -0.562619 -0.467184 -0.467959 -0.055800 -0.089147 -0.008137 0.137688 -0.059261 -0.183363 -0.185932 0.183337 -0.239496 -0.289123 0.262492 -0.256494 -0.291591 0.407412 -0.310426 -0.310174 0.302994 0.306964 0.292308 0.285459 0.300242 0.297857 0.289169 0.291375 0.403650 1.00000 6.30641154e+00 -6.90629236e-01 4.42293529e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 16.0293 -1.7554 1.1242 16.1643 -15.0842 -120.0855 -105.5738 5.8585 -9.8691 -0.1768 65.1636 -39.8377 -25.3259 5.8585 -9.8691 -0.1768 739.7625 -28.6837 -11.0559 48.7466 -144.9896 50.7527 110.7537 -6.0136 -1.7545 -6.2526 -10701.5228 -399.5394 -641.7320 900.6620 -392.0549 276.5261 -36.1070 58.5886 -28.1403 -2440.8762 -2379.6171 -174.3169 -163.1245 34.3499 72.3274 0 -1303.6772288 8.972E-9 4.341E-5 48.4475521,-29.6183281,-18.8292241,4.3556584,-7.3374044,-0.1314259 C01 [X(C12H9N4O3S1)] 7.2640821 -0.7994984 0.3533355 @ -0.000000608 -0.000142982 0.000057573 -0.000031510 0.000162868 -0.000040512 0.000012185 -0.000011860 0.000051082 0.000021113 -0.000007776 -0.000006622 -0.000107883 -0.000014565 0.000003819 0.000152238 -0.000016606 0.000025401 -0.000039999 0.000008321 -0.000016520 -0.000034237 0.000002048 0.000004042 -0.000008914 0.000003992 -0.000040345 0.000012639 -0.000005955 0.000003227 0.000001131 0.000014170 -0.000002438 0.000090522 0.000044592 0.000024960 -0.000035490 -0.000011964 -0.000011729 -0.000055382 -0.000000230 0.000007718 -0.000109467 -0.000007858 -0.000037596 0.000013554 0.000004287 0.000002418 0.000078066 0.000009193 -0.000025862 0.000142776 -0.000011841 0.000013890 -0.000044442 0.000001162 0.000017560 -0.000075338 0.000004821 -0.000022768 0.000002947 -0.000000105 -0.000000908 -0.000001251 -0.000000632 0.000005094 -0.000003282 -0.000010833 0.000001061 0.000012885 -0.000000486 0.000003826 0.000003742 -0.000001859 0.000008127 -0.000003094 0.000003276 -0.000003234 0.000000289 0.000000820 0.000002547 0.000003238 0.000001518 -0.000003464 0.000003573 -0.000015517 -0.000020343 280.2183999999998 AuxInfo=1/0/N:19,20,16,17,13,14,10,11,18,15,12,9,8,7,6,5,2,3,4,1/E:(1,2)(3,4)(5,6)(7,8)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.2,15.2,16.2,18.1,19.1/rA:29SOO1O1N2N2N2N1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:s1;s1;s1;;s5;;s7;s1;s9;s9;s5;s10s12;s11s12;s6;s15;s15;s7;s16s18;s17s18;s10;s11;s13;s14;s16;s17;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000106268 EM64L-G09RevD.01 31-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C12H9N4O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 280.2183999999998 1 1 AuxInfo=1/0/N:19,20,16,17,13,14,10,11,18,15,12,9,8,7,6,5,2,3,4,1/E:(1,2)(3,4)(5,6)(7,8)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.2,15.2,16.2,18.1,19.1/rA:29SOO1O1N2N2N2N1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:s1;s1;s1;;s5;;s7;s1;s9;s9;s5;s10s12;s11s12;s6;s15;s15;s7;s16s18;s17s18;s10;s11;s13;s14;s16;s17;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27912.inp" -scrdir="/scratch/" chk=000106268-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000106268 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 32 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000160 0.000044 0.114557 0.027568 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.648175e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1442.3499873733 226 528 226 74 74 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 29 29 29 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 0 280.2183999999998 AuxInfo=1/0/N:19,20,16,17,13,14,10,11,18,15,12,9,8,7,6,5,2,3,4,1/E:(1,2)(3,4)(5,6)(7,8)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.2,15.2,16.2,18.1,19.1/rA:29SOO1O1N2N2N2N1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:s1;s1;s1;;s5;;s7;s1;s9;s9;s5;s10s12;s11s12;s6;s15;s15;s7;s16s18;s17s18;s10;s11;s13;s14;s16;s17;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.846816 0.000000 1.614247 2.838039 0.000000 1.614693 2.837898 2.824935 0.000000 6.061659 6.449687 6.732868 6.776366 0.000000 6.820571 7.204945 7.669475 7.291255 1.304530 0.000000 12.298440 12.412140 13.073570 12.818034 6.347369 5.562886 0.000000 13.455943 13.540696 14.223744 13.978561 7.499801 6.727811 1.165041 0.000000 1.891704 2.714702 2.858914 2.856295 4.170573 4.957404 10.421666 11.579567 0.000000 2.835192 3.468318 4.102149 3.121092 3.771333 4.212289 9.709419 10.868864 1.410810 0.000000 2.832086 3.465661 3.125790 4.095838 3.693436 4.761470 10.000141 11.140763 1.404555 2.494173 0.000000 4.650189 5.116623 5.393013 5.383542 1.415936 2.316783 7.703089 8.860795 2.758733 2.443458 2.451275 0.000000 4.142134 4.641898 5.234631 4.502006 2.518814 2.814506 8.316970 9.477877 2.409233 1.402532 2.866830 1.430419 0.000000 4.139717 4.639109 4.512447 5.224405 2.387581 3.573579 8.646545 9.780725 2.401097 2.854532 1.407575 1.426550 2.489550 0.000000 8.179754 8.468439 8.989242 8.682347 2.324110 1.398778 4.167642 5.332636 6.304675 5.588862 5.995413 3.600624 4.190862 4.709505 0.000000 8.778128 8.858804 9.494551 9.475963 2.872733 2.486443 3.671655 4.784360 6.902593 6.374873 6.392591 4.208169 5.036903 5.049981 1.436452 0.000000 9.151551 9.548611 10.024395 9.461010 3.560169 2.412020 3.671603 4.783723 7.318510 6.443608 7.150452 4.717972 5.054413 5.920092 1.431918 2.488354 0.000000 10.940998 11.097703 11.725639 11.456204 5.000147 4.193950 1.369213 2.534240 9.063880 8.349898 8.668027 6.346133 6.955362 7.325757 2.798442 2.429021 2.427310 0.000000 10.166895 10.203499 10.878996 10.847629 4.246838 3.744653 2.414483 3.463285 8.293569 7.737004 7.769610 5.597539 6.385470 6.416413 2.453258 1.392500 2.861905 1.435959 0.000000 10.495547 10.815269 11.350484 10.835325 4.745851 3.696981 2.416143 3.463440 8.647729 7.795447 8.412222 5.995889 6.400673 7.130306 2.453150 2.865790 1.393046 1.436438 2.516446 0.000000 2.930146 3.533572 4.400897 2.655735 4.695583 4.931631 10.341575 11.491422 2.178204 1.094687 3.469883 3.452616 2.188433 3.948252 6.285340 7.161122 6.992538 8.996717 8.485207 8.342784 0.000000 2.936536 3.537967 2.670865 4.405851 4.579575 5.731173 10.805182 11.927917 2.177518 3.474044 1.094148 3.457788 3.960256 2.193100 6.900647 7.180130 8.095971 9.498566 8.528112 9.321879 4.352874 0.000000 5.014543 5.452927 6.213024 5.114815 2.781768 2.543089 7.830778 8.978110 3.415987 2.179611 3.960267 2.188711 1.093788 3.472944 3.828153 4.850268 4.456991 6.491818 6.107441 5.797723 2.547291 5.053829 0.000000 5.018672 5.453032 5.136232 6.209510 2.558112 3.856452 8.418780 9.515946 3.410527 3.947801 2.186970 2.176554 3.467980 1.093909 4.755519 4.858615 6.030427 7.155976 6.148745 7.122459 5.041824 2.557201 4.357282 0.000000 8.257238 8.222322 8.895257 9.106355 2.634302 2.732767 4.572550 5.624460 6.415971 6.069481 5.779464 3.845772 4.835758 4.457058 2.188785 1.093754 3.471417 3.432882 2.164437 3.959068 6.936222 6.480993 4.863217 4.165084 0.000000 8.934911 9.473413 9.858361 9.073803 3.830306 2.608990 4.574252 5.625659 7.174042 6.189643 7.165712 4.767658 4.861903 6.046998 2.180978 3.469538 1.093425 3.431790 3.954722 2.165122 6.621318 8.153812 4.144302 6.300755 4.359633 0.000000 10.759176 10.677629 11.406365 11.546989 4.961593 4.651533 2.661399 3.456364 8.909837 8.461910 8.285708 6.278273 7.158324 6.941216 3.455144 2.171724 3.955710 2.202244 1.094178 3.501689 9.251369 8.959491 6.969187 6.557533 2.516253 5.048729 0.000000 11.293771 11.677561 12.181073 11.522442 5.696575 4.582083 2.666623 3.459662 9.476977 8.550730 9.316684 6.889188 7.177865 8.066725 3.453509 3.959102 2.172058 2.204088 3.502339 1.093594 9.016605 10.247998 6.484893 8.099402 5.052535 2.517551 4.398101 0.000000 2.372188 1.002093 3.089600 3.101637 7.451219 8.200026 13.393311 14.517786 3.637353 4.380346 4.371424 6.114371 5.605732 5.598895 9.464083 9.845430 10.534002 12.083990 11.182933 11.801156 4.306603 4.300387 6.381856 6.376412 9.194820 10.440753 11.639012 12.655616 0.000000 C12H9N4O3S(1+) 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 0 280.2183999999998 AuxInfo=1/0/N:19,20,16,17,13,14,10,11,18,15,12,9,8,7,6,5,2,3,4,1/E:(1,2)(3,4)(5,6)(7,8)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.2,15.2,16.2,18.1,19.1/rA:29SOO1O1N2N2N2N1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:s1;s1;s1;;s5;;s7;s1;s9;s9;s5;s10s12;s11s12;s6;s15;s15;s7;s16s18;s17s18;s10;s11;s13;s14;s16;s17;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4594404 0.0828783 0.0810991 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= 10153 NPrTT= 52449 LenC2= 7874 LenP2D= 25250. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 6.89D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 208 209 209 209 209 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1303.00235573200 -1302.83041601732 0.171939714683 -1292.00599877569 10.824417241623 -1302.79525177746 -10.789253001763 -1295.93462591687 6.860625860591 -1303.49414226957 -7.559516352707 -1295.69439218161 7.799750087966 -1300.70194334127 -5.007551159661 -1303.34436726379 -2.642423922523 -1302.24667546423 1.097691799559 -1303.63044257052 -1.383767106287 -1303.65089591229 -0.020453341773 -1303.67345049429 -0.022554581999 -1303.67659839817 -0.003147903877 -1303.67698630855 -0.000387910377 -1303.67717343935 -0.000187130806 -1303.67719678654 -0.000023347190 -1303.67720137024 -0.000004583699 -1303.67725460190 -0.000053231656 -1303.67725147855 0.000003123349 -1303.67725472284 -0.000003244290 -1303.67725466205 0.000000060791 -1303.67725486187 -0.000000199818 -1303.67725496160 -0.000000099733 -1303.67725496854 -0.000000006941 -1303.67725496931 -0.000000000771 -1303.67725496937 -0.000000000057 -1303.67725496937 -0.000000000002 -1303.67725496940 -0.000000000032 -1303.67725497 29 1.298481466058e+03 -5.924150010055e+03 1.879641301654e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023070. IVT= 174916 IEndB= 174916 NGot= 939524096 MDV= 610349455 LenX= 610349455 LenY= 610297938 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= 25651 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334857096. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.25D-14 1.11D-09 XBig12= 9.66D+03 7.52D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.25D-14 1.11D-09 XBig12= 6.11D+03 1.33D+01. 87 vectors produced by pass 2 Test12= 1.25D-14 1.11D-09 XBig12= 2.07D+01 6.04D-01. 87 vectors produced by pass 3 Test12= 1.25D-14 1.11D-09 XBig12= 2.30D-02 3.17D-02. 83 vectors produced by pass 4 Test12= 1.25D-14 1.11D-09 XBig12= 9.36D-06 2.62D-04. 20 vectors produced by pass 5 Test12= 1.25D-14 1.11D-09 XBig12= 1.58D-09 3.45D-06. 3 vectors produced by pass 6 Test12= 1.25D-14 1.11D-09 XBig12= 1.34D-13 5.06D-08. 1 vectors produced by pass 7 Test12= 1.25D-14 1.11D-09 XBig12= 3.39D-16 1.76D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 455 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 305.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 657.172 -3.338 159.712 -15.102 0.124 101.081 2048.821 -0.309 416.079 -122.936 13.150 221.877 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1839.100S 2017-07-31T16:16:09.000+02:00 -88.41706 -18.89621 -18.88048 -18.88045 -14.34586 -14.32092 -14.21516 -14.20802 -10.16928 -10.12847 -10.11087 -10.10824 -10.09414 -10.09102 -10.09087 -10.09018 -10.06356 -10.06164 -10.06061 -10.05943 -8.00755 -6.02710 -6.02625 -6.02472 -1.24733 -1.11394 -1.09986 -1.01235 -1.01189 -0.99763 -0.95809 -0.93250 -0.88766 -0.87398 -0.83360 -0.82916 -0.77733 -0.75110 -0.73214 -0.70787 -0.69361 -0.67213 -0.64693 -0.63956 -0.63374 -0.59705 -0.59227 -0.58569 -0.57507 -0.57381 -0.56820 -0.56619 -0.54913 -0.53994 -0.53275 -0.52743 -0.51354 -0.50824 -0.50012 -0.49422 -0.48525 -0.46740 -0.45690 -0.45486 -0.42553 -0.41768 -0.38237 -0.38139 -0.37606 -0.36759 -0.35818 -0.35298 -0.34292 -0.34005 -0.31014 -0.30305 -0.26712 -0.21988 -0.21632 -0.19108 -0.18544 -0.17168 -0.13862 -0.10775 -0.09648 -0.07688 -0.07573 -0.05361 -0.03926 -0.03338 -0.02467 -0.02308 -0.01661 -0.00066 0.00654 0.02472 0.02829 0.03085 0.03861 0.04972 0.05531 0.07024 0.08237 0.09086 0.09966 0.11796 0.12642 0.13826 0.14148 0.14841 0.15966 0.16547 0.17265 0.17801 0.18412 0.19192 0.19288 0.19681 0.20418 0.20609 0.21035 0.22209 0.22517 0.22966 0.23735 0.24571 0.25549 0.25649 0.26084 0.26422 0.27116 0.27809 0.28040 0.28437 0.29356 0.29534 0.29918 0.30541 0.31335 0.32844 0.33137 0.34195 0.36136 0.39058 0.40298 0.41670 0.42158 0.42615 0.43504 0.45136 0.46136 0.46923 0.47540 0.48382 0.49932 0.50398 0.51301 0.51471 0.52881 0.53434 0.54984 0.55087 0.57849 0.58518 0.62330 0.62451 0.64533 0.66007 0.66830 0.69299 0.70133 0.71237 0.72982 0.74109 0.76605 0.77474 0.78958 0.80321 0.80750 0.82501 0.85728 0.86298 0.87334 0.89208 0.90806 0.92252 0.97019 1.00227 1.02994 1.05353 1.07063 1.09947 1.15969 1.17608 1.20340 1.21133 1.25643 1.29406 1.30240 1.33421 1.36426 1.49070 4.90653 4.94823 4.98202 7.20078 22.07826 22.13185 22.33352 22.37397 22.38687 22.41599 22.42165 22.47530 22.51609 22.55901 22.57097 22.62333 31.05425 31.29720 31.31423 31.41660 41.26085 41.31543 41.34923 191.43190 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 S O O O N N N N C C C C C C C C C C C C H H H H H H H H H 1.015641 -0.562576 -0.467169 -0.467905 -0.055772 -0.089108 -0.008127 0.137692 -0.059318 -0.183268 -0.185959 0.183210 -0.239395 -0.289157 0.262567 -0.256544 -0.291585 0.407415 -0.310409 -0.310198 0.302989 0.306961 0.292285 0.285458 0.300254 0.297849 0.289154 0.291370 0.403650 1.00000 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 S O O O N N N N C C C C C C C C C C C C 1.015641 -0.158927 -0.467169 -0.467905 -0.055772 -0.089108 -0.008127 0.137692 -0.059318 0.119720 0.121001 0.183210 0.052889 -0.003699 0.262567 0.043710 0.006263 0.407415 -0.021255 -0.018828 1.00000 -7.27887126e+00 -3.60202122e-01 6.47562632e-01 6.57172269e+02 -3.33791525e+00 1.59711977e+02 -1.51018257e+01 1.24194616e-01 1.01081300e+02 0.0012 0.0017 0.0018 1.0193 3.5406 6.6275 21.4803 25.2910 39.8554 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.4372 25.2320 39.8102 43.9893 67.6951 98.6182 121.9305 139.1854 158.4954 173.4098 189.2741 212.3203 231.9664 269.3727 286.9590 309.1070 314.9805 360.2547 374.6691 393.5853 411.7397 415.4128 451.4350 480.8286 496.1781 524.6980 532.3774 546.7491 565.7178 608.6949 631.6819 639.0922 709.0821 727.2470 735.2631 805.6185 813.9862 824.5775 835.8173 846.5650 858.7840 870.2454 971.0798 974.1929 978.5664 986.2463 989.3897 994.6798 1002.0260 1040.3669 1053.8692 1111.8589 1122.7842 1134.0706 1168.3921 1180.9342 1205.3265 1269.7773 1289.1641 1302.2662 1359.1185 1373.7106 1396.0826 1409.1262 1447.1985 1459.0028 1465.2275 1507.0051 1562.4615 1585.7482 1593.3136 2069.2063 3160.2107 3164.9417 3166.7276 3172.1474 3178.7763 3182.6441 3184.1064 3190.3066 3477.4847 6.6303 8.8693 6.5489 4.4512 8.0040 9.2789 7.9975 9.7065 9.6760 7.8896 1.6301 7.4497 4.8706 3.1450 7.7821 8.4173 8.4705 7.6135 5.6715 3.0285 3.7247 8.5761 5.9068 8.2154 6.8167 4.6868 3.9661 7.0793 5.4393 7.1536 7.6114 7.3126 4.2667 5.5122 3.6561 1.7899 4.4840 2.2927 9.1490 1.2532 2.1877 1.5487 16.5608 1.3836 1.5689 2.1027 3.6696 1.4460 1.3917 1.7373 1.5153 1.3563 1.3524 2.4217 1.4180 2.0030 1.7328 3.7318 1.2921 1.3441 4.2274 6.8915 4.1812 5.4059 2.0952 2.4349 5.3894 6.5156 7.1997 6.3645 6.1075 13.8595 1.0899 1.0902 1.0894 1.0898 1.0968 1.0983 1.0989 1.0998 1.0664 0.0018 0.0033 0.0061 0.0051 0.0216 0.0532 0.0701 0.1108 0.1432 0.1398 0.0344 0.1979 0.1544 0.1345 0.3776 0.4739 0.4951 0.5822 0.4691 0.2764 0.3720 0.8720 0.7092 1.1191 0.9888 0.7602 0.6623 1.2469 1.0256 1.5616 1.7894 1.7597 1.2640 1.7177 1.1645 0.6845 1.7504 0.9185 3.7657 0.5292 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