Gaussian 09 GINC-KIMIK2100 CBGUSER 000145979 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 198.15919999999994 0 1 AuxInfo=1/0/N:15,16,11,13,12,14,7,9,8,10,5,6,4,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.2,16.2/rA:27N2N2N1CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s2;s1;s4;s4;s5;s6;s5;s6;s7;s8;s9;s10;s11s13;s12s14;s4;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3990.inp" -scrdir="/scratch/" chk=000145979.chk nprocshared=8 mem=21GB #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 000145979 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 2 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 2 4 3 5 6 17 7 9 8 10 11 18 12 19 13 20 14 21 15 22 16 23 15 24 16 25 26 27 1.2342 1.4872 1.1406 1.4915 1.529 1.1027 1.3949 1.3949 1.3766 1.3767 1.3948 1.0864 1.3949 1.0852 1.3949 1.0865 1.3948 1.0852 1.3947 1.0862 1.3948 1.086 1.395 1.0861 1.395 1.0861 1.086 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 2 1 1 1 5 5 6 4 4 7 4 4 8 5 5 11 6 6 12 5 5 13 6 6 14 7 7 15 8 8 16 9 9 15 10 10 16 11 11 13 12 12 14 1 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 4 5 6 17 6 17 17 7 9 9 8 10 10 11 18 18 12 19 19 13 20 20 14 21 21 15 22 22 16 23 23 15 24 24 16 25 25 13 26 26 14 27 27 114.8462 112.9108 111.0927 106.104 113.0034 107.5374 105.6071 120.0002 120.0053 119.9945 118.6506 118.6527 122.6968 120.0061 121.0737 118.918 118.6538 122.0807 119.2633 119.9979 121.6256 118.3713 118.6455 122.7538 118.5935 120.002 120.0128 119.985 119.9967 120.0076 119.9955 120.0008 120.021 119.9779 120.0027 120.0177 119.9792 119.9986 120.0017 119.9997 120.0045 120.0013 119.9941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A44 A45 1 1 2 2 3 3 22 22 -1 -2 181.1555 estimate D2E/DX2|estimate D2E/DX2 180.7704 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 2 2 2 1 1 6 6 17 17 1 1 5 5 17 17 4 4 9 9 4 4 7 7 4 4 10 10 4 4 8 8 5 5 18 18 6 6 19 19 5 5 20 20 6 6 21 21 7 7 22 22 8 8 23 23 9 9 24 24 10 10 25 25 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 5 6 17 7 9 7 9 7 9 8 10 8 10 8 10 11 18 11 18 13 20 13 20 12 19 12 19 14 21 14 21 15 22 15 22 16 23 16 23 15 24 15 24 16 25 16 25 13 26 13 26 14 27 14 27 11 26 11 26 12 27 12 27 87.758 -144.0906 -29.7916 -149.9714 30.0075 82.8804 -97.1407 -33.2676 146.7113 150.0169 -30.0052 -81.8818 98.0962 35.4075 -144.6145 179.9944 0.5284 0.0155 -179.4504 -179.9834 0.8613 -0.0045 -179.1598 179.9865 -0.5605 0.0096 179.4625 -179.9862 -0.9736 -0.0092 179.0034 -0.0188 -179.8912 179.4587 -0.4137 -0.0079 179.8827 -179.4766 0.414 -0.0032 -179.8156 179.1793 -0.633 0.0073 179.7816 -179.0471 0.7273 0.011 179.9856 179.8835 -0.1419 0.0063 -179.974 -179.8843 0.1354 0.0 -179.9746 179.8125 -0.1622 -0.006 179.9744 -179.7804 0.1999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 146 162 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= 7021 NPrTT= 36415 LenC2= 6510 LenP2D= 22144. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 8.43D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00082 0.00256 0.00391 0.01588 0.01695 0.02080 0.02144 0.02147 0.02156 0.02157 0.02157 0.02157 0.02159 0.02160 0.02160 0.02165 0.02173 0.02202 0.02213 0.02292 0.02353 0.05669 0.06853 0.08326 0.11473 0.11880 0.15661 0.15951 0.15983 0.15999 0.16001 0.16003 0.16007 0.16009 0.16030 0.16061 0.19093 0.21346 0.21960 0.21999 0.22015 0.22026 0.22662 0.23481 0.23830 0.25290 0.27119 0.30166 0.33169 0.33808 0.34659 0.35235 0.35261 0.35268 0.35271 0.35271 0.35275 0.35283 0.35413 0.35506 0.35726 0.42202 0.42453 0.42600 0.43407 0.45867 0.46323 0.46500 0.46520 0.46631 0.47261 0.49407 0.51291 0.89504 1.25603 RFO step: Lambda=-2.47623748D-08. 1 2 3 0.00158693 0.00000102 0.00000000 0.00000060 0.00000003 0.00000003 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 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 2.38910 2.88038 2.24489 2.89381 2.89335 2.10068 2.67598 2.67966 2.68022 2.67259 2.67203 2.07437 2.66659 2.07272 2.66494 2.07089 2.67235 2.06683 2.67003 2.07022 2.67444 2.07070 2.67613 2.07050 2.66975 2.07081 2.07053 2.07066 2.05426 1.94088 1.87447 1.87530 1.99160 1.88246 1.89553 2.09309 2.10695 2.08244 2.06996 2.13272 2.08035 2.10253 2.08993 2.09073 2.10296 2.08980 2.09037 2.09928 2.08330 2.10059 2.09978 2.07640 2.10700 2.09364 2.09321 2.09633 2.09711 2.08995 2.09612 2.09782 2.09230 2.09306 2.10050 2.08815 2.09453 2.09065 2.09616 2.09638 2.08566 2.09789 2.09963 3.28252 3.20781 1.01479 -3.07796 -1.04157 -1.79939 1.30140 2.36025 -0.82214 0.25263 -2.92977 -3.14080 0.02022 -0.98103 2.17999 1.11930 -2.00286 3.10521 -0.03880 0.00384 -3.14016 -3.10083 0.04569 0.00021 -3.13646 -3.12000 0.03297 0.00276 -3.12745 3.12345 -0.01692 0.00140 -3.13898 -0.00503 3.13858 3.13897 -0.00060 -0.00391 3.14033 3.12630 -0.01265 -0.00307 3.14048 3.13355 -0.00609 -0.00443 3.13954 3.13592 -0.00329 0.00214 -3.13980 -3.14147 -0.00023 0.00088 -3.13980 3.13981 -0.00087 0.00189 -3.13935 3.14153 0.00028 0.00328 -3.13923 -3.14071 -0.00003 -0.00004 -0.00008 0.00005 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00005 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00018 0.00001 -0.00013 0.00013 0.00004 0.00000 0.00005 0.00003 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00003 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00012 0.00010 -0.00012 0.00006 0.00010 0.00001 -0.00016 -0.00004 0.00009 -0.00004 -0.00001 -0.00001 0.00002 0.00003 0.00001 -0.00004 -0.00001 0.00000 0.00001 0.00001 -0.00009 0.00008 -0.00002 0.00001 0.00000 0.00000 -0.00005 0.00004 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00003 -0.00002 0.00001 -0.00003 0.00002 0.00016 0.00002 -0.00048 -0.00037 -0.00059 -0.00058 -0.00052 -0.00057 -0.00052 -0.00044 -0.00038 0.00127 0.00169 0.00138 0.00180 0.00135 0.00177 0.00013 0.00014 0.00007 0.00008 -0.00013 -0.00010 -0.00007 -0.00004 0.00040 0.00037 -0.00001 -0.00004 -0.00040 -0.00048 0.00003 -0.00005 -0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00002 0.00001 0.00005 0.00002 0.00006 -0.00001 0.00003 -0.00001 -0.00002 0.00007 0.00006 -0.00004 0.00000 -0.00007 -0.00002 0.00003 0.00001 -0.00001 -0.00002 0.00004 0.00000 -0.00001 -0.00005 -0.00002 0.00000 -0.00001 0.00000 -0.00004 -0.00014 0.00002 0.00005 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00017 0.00008 0.00005 0.00007 -0.00011 -0.00001 -0.00007 0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00023 0.00018 0.00015 -0.00045 -0.00037 -0.00050 -0.00042 -0.00033 -0.00025 0.00043 0.00029 0.00050 0.00036 0.00037 0.00022 -0.00003 0.00001 -0.00011 -0.00007 0.00001 -0.00009 0.00009 0.00000 -0.00006 -0.00001 0.00008 0.00013 0.00005 -0.00002 -0.00010 -0.00016 0.00006 0.00003 0.00002 -0.00001 0.00002 -0.00001 -0.00002 -0.00005 -0.00002 -0.00009 0.00008 0.00001 0.00001 0.00000 0.00007 0.00007 0.00002 -0.00002 0.00004 0.00000 -0.00011 -0.00001 -0.00008 0.00001 -0.00003 0.00000 0.00003 0.00007 0.00010 0.00000 0.00010 0.00001 -0.00003 -0.00032 0.00003 -0.00008 0.00011 0.00003 0.00002 0.00003 0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00004 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00029 0.00018 -0.00007 0.00013 -0.00001 0.00000 -0.00024 -0.00002 0.00007 -0.00005 -0.00001 -0.00002 0.00003 0.00004 0.00000 -0.00004 -0.00002 -0.00001 0.00003 0.00002 -0.00008 0.00007 -0.00002 0.00001 0.00000 -0.00001 -0.00005 0.00005 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00004 -0.00003 0.00001 -0.00002 0.00001 0.00014 0.00002 -0.00025 -0.00019 -0.00044 -0.00103 -0.00089 -0.00107 -0.00093 -0.00077 -0.00063 0.00171 0.00198 0.00188 0.00216 0.00172 0.00199 0.00010 0.00014 -0.00005 0.00000 -0.00011 -0.00019 0.00003 -0.00005 0.00034 0.00035 0.00007 0.00009 -0.00035 -0.00049 -0.00007 -0.00022 0.00005 0.00005 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00003 0.00006 0.00004 -0.00001 -0.00002 0.00014 0.00013 -0.00003 -0.00002 -0.00003 -0.00002 -0.00008 0.00000 -0.00009 -0.00001 0.00001 0.00000 0.00003 0.00002 0.00008 0.00000 0.00009 0.00001 2.38907 2.88006 2.24492 2.89373 2.89347 2.10071 2.67600 2.67969 2.68024 2.67256 2.67204 2.07437 2.66659 2.07272 2.66491 2.07091 2.67237 2.06683 2.67001 2.07022 2.67445 2.07070 2.67615 2.07050 2.66974 2.07081 2.07053 2.07067 2.05455 1.94106 1.87440 1.87543 1.99159 1.88246 1.89529 2.09307 2.10702 2.08239 2.06995 2.13270 2.08037 2.10256 2.08993 2.09069 2.10294 2.08979 2.09040 2.09930 2.08322 2.10066 2.09976 2.07642 2.10701 2.09364 2.09317 2.09638 2.09711 2.08996 2.09612 2.09785 2.09228 2.09305 2.10050 2.08813 2.09455 2.09063 2.09620 2.09635 2.08567 2.09787 2.09964 3.28266 3.20783 1.01453 -3.07815 -1.04200 -1.80042 1.30051 2.35918 -0.82307 0.25185 -2.93040 -3.13910 0.02220 -0.97915 2.18215 1.12102 -2.00087 3.10530 -0.03865 0.00379 -3.14016 -3.10094 0.04550 0.00024 -3.13650 -3.11966 0.03332 0.00283 -3.12737 3.12310 -0.01742 0.00133 -3.13919 -0.00498 3.13863 3.13897 -0.00060 -0.00391 3.14034 3.12629 -0.01265 -0.00308 3.14045 3.13362 -0.00604 -0.00444 3.13953 3.13606 -0.00316 0.00212 -3.13982 -3.14150 -0.00025 0.00079 -3.13980 3.13972 -0.00087 0.00190 -3.13935 3.14155 0.00030 0.00336 -3.13923 -3.14062 -0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000010 0.005563 0.001587 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.236438e-08 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 1 2 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 2 4 3 5 6 17 7 9 8 10 11 18 12 19 13 20 14 21 15 22 16 23 15 24 16 25 26 27 1.2643 1.5242 1.1879 1.5313 1.5311 1.1116 1.4161 1.418 1.4183 1.4143 1.414 1.0977 1.4111 1.0968 1.4102 1.0959 1.4141 1.0937 1.4129 1.0955 1.4153 1.0958 1.4161 1.0957 1.4128 1.0958 1.0957 1.0957 -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 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 2 1 1 1 5 5 6 4 4 7 4 4 8 5 5 11 6 6 12 5 5 13 6 6 14 7 7 15 8 8 16 9 9 15 10 10 16 11 11 13 12 12 14 1 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 4 5 6 17 6 17 17 7 9 9 8 10 10 11 18 18 12 19 19 13 20 20 14 21 21 15 22 22 16 23 23 15 24 24 16 25 25 13 26 26 14 27 27 117.7002 111.2045 107.3993 107.447 114.11 107.8569 108.6056 119.925 120.7194 119.3149 118.5999 122.1959 119.195 120.4659 119.7441 119.7899 120.4909 119.7365 119.7694 120.28 119.3643 120.355 120.3084 118.9692 120.7224 119.9568 119.9322 120.1109 120.1558 119.7454 120.0987 120.1965 119.8799 119.9236 120.3497 119.6424 120.0078 119.7852 120.1011 120.1137 119.4996 120.2004 120.3 -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 A44 1 2 3 22 -1 188.0745 -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 2 2 2 1 1 6 6 17 17 1 1 5 5 17 17 4 4 9 9 4 4 7 7 4 4 10 10 4 4 8 8 5 5 18 18 6 6 19 19 5 5 20 20 6 6 21 21 7 7 22 22 8 8 23 23 9 9 24 24 10 10 25 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 5 6 17 7 9 7 9 7 9 8 10 8 10 8 10 11 18 11 18 13 20 13 20 12 19 12 19 14 21 14 21 15 22 15 22 16 23 16 23 15 24 15 24 16 25 16 25 13 26 13 26 14 27 14 27 11 26 11 26 12 27 12 58.143 -176.3544 -59.6773 -103.0974 74.5649 135.2325 -47.1051 14.4745 -167.8632 -179.9548 1.1583 -56.209 124.9041 64.1312 -114.7557 177.9152 -2.2229 0.22 -179.9181 -177.6643 2.6177 0.0122 -179.7059 -178.7628 1.8892 0.1582 -179.1898 178.9605 -0.9697 0.08 -179.8502 -0.2881 179.8274 179.85 -0.0344 -0.2241 179.9276 179.1237 -0.7246 -0.176 179.936 179.5392 -0.3487 -0.2538 179.8827 179.6751 -0.1884 0.1228 -179.8973 -179.993 -0.0131 0.0502 -179.8974 179.898 -0.0496 0.1083 -179.8716 179.9962 0.0163 0.1877 -179.8648 -179.9493 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 198.15919999999994 AuxInfo=1/0/N:15,16,11,13,12,14,7,9,8,10,5,6,4,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.2,16.2/rA:27N2N2N1CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s2;s1;s4;s4;s5;s6;s5;s6;s7;s8;s9;s10;s11s13;s12s14;s4;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.234171 0.000000 2.374612 1.140608 0.000000 1.487192 2.297254 3.300179 0.000000 2.482577 3.116191 3.974881 1.491461 0.000000 2.487242 3.522895 4.576423 1.529031 2.518880 0.000000 3.723243 4.161383 4.836839 2.500148 1.394920 3.283761 0.000000 3.702685 4.564439 5.501043 2.500245 3.249463 1.376561 3.474058 0.000000 2.851595 3.495926 4.331876 2.500208 1.394916 3.409934 2.416002 4.364857 0.000000 2.811340 3.994509 5.110312 2.500374 3.390478 1.376682 4.383766 2.416112 3.827787 0.000000 4.850752 5.237808 5.827235 3.781898 2.416040 4.527938 1.394796 4.697812 2.789789 5.485757 0.000000 4.822513 5.767401 6.734510 3.782097 4.498584 2.383741 4.703480 1.394914 5.465902 2.789888 5.800278 0.000000 4.218853 4.726345 5.415313 3.781940 2.415998 4.620338 2.789650 5.390106 1.394867 5.052650 2.415967 6.434139 0.000000 4.177254 5.327638 6.419193 3.782042 4.601342 2.383654 5.410132 2.789720 5.047270 1.394810 6.454891 2.416017 6.154094 0.000000 5.049589 5.472240 6.076336 4.281259 2.789798 5.077897 2.415833 5.528284 2.416105 5.766329 1.394739 6.578878 1.394998 6.780022 0.000000 5.012574 6.085812 7.129180 4.281340 5.054002 2.752309 5.542715 2.415890 5.752092 2.416036 6.590886 1.394762 6.768063 1.394951 7.140272 0.000000 2.082633 2.379267 3.114642 1.102668 2.105102 2.112113 2.607152 2.583526 3.323394 3.295244 3.971870 3.944045 4.474729 4.442773 4.731666 4.699631 0.000000 4.083529 4.437193 5.039460 2.725457 2.165774 3.320353 1.086441 3.130165 3.407666 4.600508 2.142742 4.358684 3.875926 5.510285 3.392948 5.411056 2.437967 0.000000 4.067793 4.711709 5.506131 2.719052 3.277200 2.158533 3.111687 1.085168 4.571767 3.404342 4.334035 2.145520 5.477487 3.874800 5.379964 3.394224 2.419098 2.464406 0.000000 2.552490 3.274621 4.161431 2.735182 2.171541 3.540715 3.411227 4.719246 1.086468 3.601884 3.875880 5.727370 2.136897 4.848107 3.389398 5.780865 3.691683 4.322890 5.113121 0.000000 2.507183 3.694865 4.809100 2.730958 3.524572 2.165497 4.736863 3.408667 3.608993 1.085171 5.749198 3.874741 4.862232 2.138198 5.801399 3.389677 3.664116 5.136561 4.315564 3.088045 0.000000 5.808041 6.128748 6.638596 4.652815 3.400420 5.307932 2.154255 5.240542 3.875963 6.350179 1.086175 6.271687 3.400196 7.224517 2.153908 7.190098 4.671921 2.463484 4.709197 4.962025 6.713313 0.000000 5.782789 6.648714 7.552882 4.652842 5.277837 3.371366 5.241293 2.154188 6.326172 3.875920 6.264771 1.086033 7.197107 3.400159 7.170183 2.153923 4.646706 4.729710 2.468529 6.688662 4.960751 6.570572 0.000000 4.852623 5.340164 5.988779 4.652922 3.400357 5.446486 3.875718 6.313923 2.154320 5.673369 3.400010 7.286652 1.086072 6.739109 2.153980 7.474557 5.421006 4.961984 6.489736 2.454591 5.321008 4.296849 8.090693 0.000000 4.808634 5.962046 7.049474 4.653003 5.431968 3.371426 6.337474 3.875789 5.672112 2.154234 7.313235 3.400054 6.744991 1.086073 7.493387 2.153952 5.388878 6.524631 4.960865 5.308922 2.457552 8.124461 4.296833 7.194517 0.000000 6.102050 6.483305 7.025385 5.367292 3.875831 6.128711 3.400017 6.523549 3.400261 6.776959 2.153967 7.513949 2.154180 7.734870 1.086033 8.068050 5.795599 4.286848 6.343419 4.281770 6.791911 2.480626 8.049111 2.480686 8.410075 0.000000 6.063709 7.136128 8.172309 5.367416 6.106265 3.838385 6.538906 3.400137 6.761762 3.400189 7.527145 2.154020 7.721696 2.154113 8.068023 1.086076 5.762903 6.375835 4.289238 6.769460 4.282728 8.071351 2.480767 8.388990 2.480590 8.951158 0.000000 0.6935958 0.4131179 0.3128218 -9.91731 -9.90963 -9.90871 -9.90703 -9.90687 -9.90665 -9.90629 -9.90506 -9.90452 -9.90412 -9.90091 -1.07801 -0.93267 -0.80661 -0.79084 -0.74070 -0.68877 -0.68601 -0.68553 -0.64523 -0.57237 -0.55347 -0.55016 -0.54513 -0.49742 -0.48604 -0.47953 -0.46218 -0.45087 -0.42289 -0.41207 -0.40855 -0.40017 -0.38851 -0.38405 -0.38153 -0.38026 -0.37628 -0.33638 -0.33250 -0.31575 -0.31328 -0.30833 -0.30402 -0.25937 -0.23743 -0.23669 -0.23285 -0.22531 -0.21944 -0.07123 -0.04908 -0.04256 -0.03587 -0.02934 -0.02089 0.06948 0.07733 0.08676 0.09734 0.11158 0.11564 0.12752 0.13386 0.13702 0.14040 0.15345 0.16187 0.17222 0.17492 0.18406 0.19620 0.19843 0.21834 0.22757 0.22963 0.24031 0.25308 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2.951394 3.818222 1.531338 0.000000 2.462367 3.640811 4.819196 1.531096 2.569973 0.000000 3.477774 3.481614 4.027858 2.552217 1.416070 3.754018 0.000000 3.794099 4.882457 6.025249 2.536706 3.099792 1.418310 4.047141 0.000000 3.234603 3.750577 4.578621 2.564036 1.418017 3.069358 2.445876 3.501638 0.000000 2.752650 4.011813 5.178139 2.579132 3.710737 1.414272 4.998324 2.443080 3.937890 0.000000 4.679450 4.567535 4.923446 3.856396 2.456626 4.932843 1.413978 5.073055 2.827325 6.152313 0.000000 4.914941 6.092549 7.264832 3.843830 4.438622 2.456382 5.425313 1.411100 4.597806 2.824227 6.365206 0.000000 4.495560 4.769504 5.377243 3.859524 2.452782 4.430203 2.822462 4.647551 1.410227 5.322225 2.447390 5.674991 0.000000 4.165062 5.421548 6.581242 3.872709 4.884669 2.453281 6.168026 2.819810 4.936291 1.414149 7.254681 2.442942 6.237499 0.000000 5.096294 5.117542 5.531367 4.368249 2.837507 5.208055 2.447632 5.326545 2.450134 6.288800 1.412920 6.475527 1.416149 7.286479 0.000000 5.068765 6.322358 7.508120 4.372139 5.186223 2.841712 6.352571 2.449611 5.220567 2.452488 7.352689 1.415251 6.397733 1.412773 7.374520 0.000000 2.138933 2.675448 3.627847 1.111631 2.150511 2.160102 2.600084 2.844899 3.445263 3.250262 4.009631 4.164266 4.599244 4.453001 4.826543 4.824475 0.000000 3.639804 3.506150 3.948103 2.750512 2.180047 4.032145 1.097707 4.320863 3.441323 5.291883 2.178659 5.716892 3.920167 6.483528 3.440937 6.667904 2.339723 0.000000 4.191691 5.100250 6.158134 2.723871 2.889553 2.181263 3.499636 1.096838 3.434678 3.437590 4.420581 2.175132 4.368505 3.916578 4.794116 3.441635 2.805610 3.729226 0.000000 3.211859 3.966193 4.899427 2.761873 2.176169 2.810092 3.436695 3.358313 1.095870 3.332277 3.923169 4.225557 2.179829 4.201892 3.445260 4.592542 3.807377 4.343582 3.610146 0.000000 2.321362 3.487350 4.576907 2.780575 3.960405 2.166737 5.238173 3.430109 4.190343 1.093718 6.401973 3.917896 5.571772 2.185490 6.543191 3.446954 3.485124 5.509493 4.335429 3.570566 0.000000 5.532564 5.270537 5.458444 4.729401 3.447249 5.864188 2.178380 5.935761 3.922836 7.126370 1.095515 7.231690 3.441759 8.237454 2.179347 8.289866 4.688478 2.505977 5.178781 5.018672 7.371558 0.000000 5.903586 7.037441 8.190827 4.710176 5.123317 3.446280 5.948725 2.173989 5.251387 3.919978 6.764873 1.095767 6.160338 3.438029 6.861281 2.181524 4.921648 6.222516 2.499381 4.974063 5.013625 7.555330 0.000000 5.257713 5.581777 6.174418 4.736777 3.444326 5.105076 3.918122 5.283599 2.174563 5.822966 3.440113 6.129543 1.095660 6.597262 2.180363 6.740976 5.570309 5.015827 5.102027 2.509882 6.060128 4.347379 6.575484 0.000000 4.768805 5.981996 7.089092 4.752456 5.801206 3.442624 7.121436 3.915621 5.772961 2.175665 8.205374 3.437865 7.062789 1.095823 8.182041 2.178364 5.352755 7.440932 5.012383 4.939016 2.514915 9.207371 4.346691 7.337584 0.000000 6.152809 6.103459 6.410743 5.463871 3.933185 6.273177 3.441332 6.318347 3.442520 7.335328 2.179378 7.403871 2.182421 8.287381 1.095679 8.324403 5.900610 4.346521 5.739345 4.350650 7.589039 2.512025 7.708399 2.512434 9.170574 0.000000 6.129845 7.388345 8.571270 5.467816 6.247933 3.937460 7.402530 3.442938 6.200506 3.446232 8.357135 2.182600 7.311770 2.181433 8.319334 1.095748 5.896246 7.723416 4.346622 5.522183 4.354999 9.288549 2.515958 7.565025 2.513650 9.228142 0.000000 0.7690579 0.3878034 0.2924351 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= 178 178 178 178 178 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 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= 7021 NPrTT= 36415 LenC2= 6466 LenP2D= 22002. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 8.83D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 180 180 180 180 180 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -664.994538897475 -665.040818569769 -0.046279672293 -665.174611141129 -0.133792571360 -663.249303209157 1.925307931971 -664.940490431975 -1.691187222817 -665.241280382329 -0.300789950354 -665.252382025832 -0.011101643503 -665.254098631747 -0.001716605915 -665.254155104790 -0.000056473043 -665.254170624810 -0.000015520020 -665.254191870637 -0.000021245827 -665.254191415735 0.000000454902 -665.254192167387 -0.000000751652 -665.254192091001 0.000000076386 -665.254192247564 -0.000000156563 -665.254192254045 -0.000000006481 -665.254192254406 -0.000000000362 -665.254192254420 -0.000000000014 -665.254192254422 -0.000000000001 -665.254192254 19 6.629744644089e+02 -3.498991813553e+03 1.194533337338e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141854207. IVT= 120524 IEndB= 120524 NGot= 2818572288 MDV= 2679782234 LenX= 2679782234 LenY= 2679748669 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.28515178e-01 -1.02197660e+00 1.46805345e-01 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 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.022005086 -0.017799618 -0.027876096 0.028468086 -0.048305497 -0.021860097 -0.052259873 0.078599886 0.039625965 0.016515539 0.004414147 0.021344099 -0.001234514 0.004135049 -0.005504132 -0.040836247 0.024655882 -0.001889356 -0.000575316 -0.003315293 0.009123458 0.010570239 -0.011636855 0.015493984 -0.002755373 0.000174249 -0.013186034 0.013229475 -0.000105196 -0.023218615 -0.001993840 -0.007042493 0.007829465 0.005437173 -0.008189803 0.009618200 -0.004349616 -0.000902662 -0.008111430 0.006454878 0.000562101 -0.010529566 -0.010462277 -0.008836447 -0.002667887 0.012340264 -0.005544511 -0.002089962 -0.000310899 -0.001261328 0.007363769 0.003981188 0.001657647 0.005725880 -0.004733991 0.000444919 0.005569234 0.003917504 0.006131591 -0.001051028 -0.005691956 0.005675642 -0.000218330 -0.001849217 -0.003933327 0.004796069 0.002972597 -0.003589802 0.004791468 -0.003150109 0.000061079 -0.005788549 0.003472539 0.000807852 -0.005666463 -0.005264333 -0.004177314 -0.000897133 0.006102990 -0.002679896 -0.000726913 0.078599886 0.016368498 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -665.276036306848 -665.276074229670 -0.000037922823 -665.276072768295 0.000001461376 -665.276074410094 -0.000001641799 -665.276074441521 -0.000000031427 -665.276074461502 -0.000000019981 -665.276074461727 -0.000000000225 -665.276074461752 -0.000000000025 -665.276074461760 -0.000000000008 -665.276074462 9 6.618459516992e+02 -3.471832623105e+03 1.181734749518e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141854207. IVT= 120524 IEndB= 120524 NGot= 2818572288 MDV= 2679782234 LenX= 2679782234 LenY= 2679748669 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= 16653 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.157013 -14.074964 -14.056837 -9.972508 -9.927772 -9.923801 -9.918507 -9.917000 -9.916642 -9.915684 -9.914317 -9.910728 -9.910046 -9.909622 -9.909200 -9.905466 -1.043489 -0.904167 -0.795432 -0.780339 -0.733112 -0.685972 -0.681370 -0.677480 -0.640332 -0.563416 -0.557855 -0.547018 -0.535058 -0.491714 -0.476859 -0.467041 -0.446931 -0.443473 -0.422637 -0.416946 -0.402458 -0.395784 -0.385907 -0.383505 -0.379710 -0.374374 -0.369467 -0.335295 -0.326986 -0.320003 -0.311932 -0.305728 -0.303775 -0.262895 -0.241649 -0.236771 -0.229430 -0.221626 -0.218641 -0.083353 -0.053886 -0.051524 -0.046649 -0.037134 -0.034163 0.063407 0.082871 0.089749 0.093121 0.095651 0.114426 0.124929 0.126115 0.129269 0.138271 0.140230 0.148122 0.152109 0.166403 0.173812 0.191760 0.198671 0.206902 0.220764 0.225827 0.239188 0.247434 0.254197 0.266726 0.270288 0.273155 0.283551 0.286823 0.303799 0.308655 0.318302 0.325293 0.326669 0.337525 0.344756 0.347160 0.354772 0.358186 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.15985 0.83022 0.88610 0.80182 0.90565 0.92097 1.04241 0.10956 0.12540 0.29680 1.15951 0.83068 0.89505 0.51702 0.99553 1.01730 0.99278 0.13179 0.17380 0.31031 1.16054 0.82953 0.96246 0.82692 0.89981 0.86892 0.88375 0.19638 0.20412 0.23113 1.17438 0.81385 0.73206 0.72311 0.90718 0.77321 0.91027 0.08061 0.05998 0.22008 1.17439 0.81397 0.75460 0.38972 0.85952 0.82123 0.90658 -0.03534 0.07134 -0.24594 1.17438 0.81394 0.75224 0.42832 0.86336 0.88912 0.83468 -0.06246 -0.11065 0.04451 1.17440 0.81405 0.75185 0.56446 0.87460 0.82582 0.91131 0.11329 0.20392 0.20007 1.17437 0.81404 0.75055 0.55341 0.90045 0.88389 0.83284 0.10299 0.12091 0.24649 1.17439 0.81401 0.75354 0.55591 0.89135 0.81319 0.90783 0.13387 0.14585 0.15800 1.17438 0.81403 0.75134 0.57172 0.88595 0.91034 0.81934 0.04526 0.22913 0.19319 1.17441 0.81415 0.75560 0.52422 0.88083 0.81438 0.90929 0.13575 0.14044 0.07235 1.17442 0.81414 0.75553 0.52346 0.88530 0.89711 0.82196 0.03292 0.17150 0.15112 1.17442 0.81414 0.75603 0.52866 0.86929 0.81943 0.91600 0.03592 0.17868 0.13049 1.17441 0.81412 0.75411 0.53048 0.89223 0.88247 0.82882 0.09313 0.05205 0.20571 1.17443 0.81416 0.75647 0.53890 0.88506 0.82202 0.89219 0.15101 0.19852 0.00628 1.17442 0.81416 0.75546 0.53715 0.90339 0.87903 0.81935 0.15679 0.05956 0.14328 0.51086 0.23977 0.51555 0.25072 0.51538 0.24567 0.51374 0.23194 0.51226 0.20414 0.51567 0.25395 0.51599 0.25699 0.51552 0.25491 0.51597 0.25675 0.51544 0.25239 0.51576 0.25481 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 N N N C C C C C C C C C C C C C H H H H H H H H H H H -0.078775 -0.023780 -0.063569 -0.394742 0.489924 0.372559 -0.433761 -0.379939 -0.347937 -0.394673 -0.221434 -0.227462 -0.223049 -0.227528 -0.239033 -0.242588 0.249361 0.233726 0.238947 0.254322 0.283599 0.230371 0.227017 0.229574 0.227277 0.232168 0.229426 0.00000 2.38815858e-01 -1.08482775e+00 2.19892469e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6070 -2.7574 0.5589 2.8782 -87.6833 -97.9003 -86.7694 7.4157 -3.7689 -0.3701 3.1010 -7.1160 4.0150 7.4157 -3.7689 -0.3701 22.7966 -18.4873 2.4137 24.3602 -44.9009 -12.4417 -8.1579 4.5251 -6.8122 -8.0443 -3051.2739 -1588.1054 -450.3434 87.3880 52.4034 89.4953 -33.0462 157.4305 -3.6897 -773.5950 -586.5693 -310.3293 -27.5030 89.3123 25.5158 0 -665.2760745 6.672E-9 1.958E-5 2.3055345,-5.2905617,2.9850272,5.5133903,-2.8020833,-0.2751521 C01 [X(C13H11N3)] 0.2388159 -1.0848278 0.2198925 @ -0.000031312 -0.000060475 0.000062685 0.000064883 -0.000040588 -0.000015451 -0.000039536 0.000026508 0.000010046 -0.000038561 0.000080938 -0.000034473 0.000026615 0.000003882 -0.000013346 0.000018632 0.000012081 -0.000010884 -0.000003283 -0.000010683 0.000002144 0.000000699 -0.000007621 0.000001003 -0.000015918 -0.000020258 -0.000004048 -0.000010483 0.000006525 0.000011355 -0.000003464 -0.000011146 -0.000008012 -0.000005878 0.000001652 0.000002714 0.000009558 0.000005842 0.000000911 0.000006264 -0.000002337 0.000004077 -0.000001321 -0.000004841 0.000002441 0.000001913 0.000020027 -0.000006515 0.000009327 -0.000014365 0.000008311 -0.000002546 -0.000008590 0.000003217 -0.000001423 -0.000001975 -0.000002900 0.000006127 0.000008675 0.000000547 -0.000004992 0.000006108 0.000003253 0.000002531 -0.000007348 -0.000000668 0.000002943 0.000003368 -0.000004552 0.000004274 0.000000695 -0.000006556 -0.000002539 0.000012543 0.000003620 0.000005272 -0.000006593 -0.000009063 0.000002217 0.000007978 0.000000142 198.15919999999994 AuxInfo=1/0/N:15,16,11,13,12,14,7,9,8,10,5,6,4,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.2,16.2/rA:27N2N2N1CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s2;s1;s4;s4;s5;s6;s5;s6;s7;s8;s9;s10;s11s13;s12s14;s4;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2109 CBGUSER 000145979 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C13H11N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 198.15919999999994 0 1 AuxInfo=1/0/N:15,16,11,13,12,14,7,9,8,10,5,6,4,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.2,16.2/rA:27N2N2N1CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s2;s1;s4;s4;s5;s6;s5;s6;s7;s8;s9;s10;s11s13;s12s14;s4;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26059.inp" -scrdir="/scratch/" chk=000145979-Freq.chk nprocshared=8 mem=21GB #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 000145979 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000217 0.000055 0.072723 0.033045 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.623162e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 962.9758709094 182 428 182 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 0 198.15919999999994 AuxInfo=1/0/N:15,16,11,13,12,14,7,9,8,10,5,6,4,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.2,16.2/rA:27N2N2N1CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s2;s1;s4;s4;s5;s6;s5;s6;s7;s8;s9;s10;s11s13;s12s14;s4;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.264257 0.000000 2.444782 1.187943 0.000000 1.524231 2.390221 3.500219 0.000000 2.521262 2.951394 3.818222 1.531338 0.000000 2.462367 3.640811 4.819196 1.531096 2.569973 0.000000 3.477774 3.481614 4.027858 2.552217 1.416070 3.754018 0.000000 3.794098 4.882456 6.025249 2.536705 3.099791 1.418310 4.047140 0.000000 3.234603 3.750577 4.578621 2.564036 1.418017 3.069358 2.445875 3.501638 0.000000 2.752649 4.011813 5.178139 2.579132 3.710737 1.414272 4.998324 2.443079 3.937890 0.000000 4.679450 4.567534 4.923445 3.856396 2.456626 4.932844 1.413978 5.073055 2.827325 6.152313 0.000000 4.914941 6.092548 7.264832 3.843830 4.438622 2.456382 5.425313 1.411100 4.597806 2.824227 6.365207 0.000000 4.495560 4.769504 5.377243 3.859524 2.452782 4.430204 2.822462 4.647550 1.410227 5.322225 2.447391 5.674992 0.000000 4.165061 5.421547 6.581241 3.872708 4.884669 2.453281 6.168025 2.819810 4.936291 1.414148 7.254681 2.442942 6.237498 0.000000 5.096294 5.117543 5.531367 4.368249 2.837507 5.208056 2.447632 5.326544 2.450134 6.288801 1.412920 6.475527 1.416149 7.286479 0.000000 5.068765 6.322358 7.508120 4.372139 5.186223 2.841713 6.352571 2.449612 5.220567 2.452487 7.352690 1.415251 6.397733 1.412773 7.374520 0.000000 2.138933 2.675447 3.627847 1.111631 2.150510 2.160102 2.600083 2.844899 3.445262 3.250262 4.009630 4.164266 4.599244 4.453001 4.826543 4.824475 0.000000 3.639805 3.506150 3.948103 2.750513 2.180047 4.032146 1.097707 4.320863 3.441322 5.291883 2.178659 5.716892 3.920167 6.483528 3.440937 6.667905 2.339723 0.000000 4.191691 5.100249 6.158134 2.723871 2.889553 2.181263 3.499635 1.096838 3.434678 3.437589 4.420581 2.175132 4.368505 3.916578 4.794117 3.441636 2.805610 3.729226 0.000000 3.211859 3.966193 4.899426 2.761872 2.176168 2.810092 3.436693 3.358312 1.095870 3.332277 3.923168 4.225557 2.179828 4.201892 3.445259 4.592542 3.807377 4.343581 3.610146 0.000000 2.321361 3.487349 4.576906 2.780574 3.960405 2.166737 5.238172 3.430109 4.190343 1.093718 6.401972 3.917896 5.571772 2.185490 6.543191 3.446954 3.485123 5.509492 4.335429 3.570567 0.000000 5.532564 5.270537 5.458444 4.729402 3.447249 5.864188 2.178381 5.935761 3.922835 7.126371 1.095515 7.231690 3.441759 8.237454 2.179347 8.289866 4.688478 2.505977 5.178781 5.018671 7.371558 0.000000 5.903586 7.037441 8.190827 4.710176 5.123317 3.446281 5.948724 2.173989 5.251387 3.919978 6.764873 1.095767 6.160338 3.438030 6.861281 2.181525 4.921648 6.222516 2.499381 4.974063 5.013626 7.555330 0.000000 5.257714 5.581777 6.174418 4.736777 3.444326 5.105076 3.918121 5.283598 2.174564 5.822967 3.440113 6.129543 1.095660 6.597262 2.180363 6.740977 5.570309 5.015827 5.102027 2.509882 6.060128 4.347379 6.575484 0.000000 4.768804 5.981995 7.089091 4.752456 5.801206 3.442624 7.121435 3.915621 5.772961 2.175665 8.205374 3.437865 7.062789 1.095823 8.182041 2.178364 5.352755 7.440932 5.012383 4.939017 2.514916 9.207371 4.346692 7.337584 0.000000 6.152810 6.103459 6.410743 5.463872 3.933185 6.273178 3.441332 6.318347 3.442520 7.335328 2.179378 7.403872 2.182421 8.287381 1.095678 8.324403 5.900610 4.346521 5.739345 4.350650 7.589039 2.512025 7.708399 2.512433 9.170574 0.000000 6.129845 7.388344 8.571269 5.467816 6.247933 3.937460 7.402529 3.442938 6.200506 3.446231 8.357135 2.182600 7.311771 2.181433 8.319334 1.095747 5.896246 7.723416 4.346622 5.522184 4.354999 9.288549 2.515959 7.565025 2.513650 9.228142 0.000000 C13H11N3 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 0 198.15919999999994 AuxInfo=1/0/N:15,16,11,13,12,14,7,9,8,10,5,6,4,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.2,16.2/rA:27N2N2N1CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s2;s1;s4;s4;s5;s6;s5;s6;s7;s8;s9;s10;s11s13;s12s14;s4;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7690580 0.3878034 0.2924351 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= 7021 NPrTT= 36415 LenC2= 6466 LenP2D= 22002. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 8.83D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 179 180 180 180 180 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -665.034415791138 -664.911260957418 0.123154833720 -665.142359585735 -0.231098628317 -663.670933417298 1.471426168438 -665.098481349719 -1.427547932421 -665.265165262339 -0.166683912619 -665.271653373364 -0.006488111025 -665.275788863557 -0.004135490193 -665.275874465592 -0.000085602035 -665.275938237947 -0.000063772355 -665.275941436167 -0.000003198221 -665.276055826824 -0.000114390657 -665.276054924361 0.000000902463 -665.276055917537 -0.000000993176 -665.276056102349 -0.000000184812 -665.276056249346 -0.000000146997 -665.276056252506 -0.000000003160 -665.276056252633 -0.000000000127 -665.276056252625 0.000000000008 -665.276056252640 -0.000000000015 -665.276056253 20 6.618459978401e+02 -3.471832710287e+03 1.181734785284e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854507. IVT= 120824 IEndB= 120824 NGot= 2818572288 MDV= 2679781934 LenX= 2679781934 LenY= 2679748369 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= 16653 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= 2818571832 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141741773. 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= 16653 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= 8.32D-15 1.19D-09 XBig12= 4.39D+02 7.75D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 8.32D-15 1.19D-09 XBig12= 7.20D+02 9.24D+00. 81 vectors produced by pass 2 Test12= 8.32D-15 1.19D-09 XBig12= 3.37D+00 3.47D-01. 81 vectors produced by pass 3 Test12= 8.32D-15 1.19D-09 XBig12= 2.75D-03 6.52D-03. 66 vectors produced by pass 4 Test12= 8.32D-15 1.19D-09 XBig12= 8.21D-07 6.45D-05. 10 vectors produced by pass 5 Test12= 8.32D-15 1.19D-09 XBig12= 5.42D-11 5.36D-07. 2 vectors produced by pass 6 Test12= 8.32D-15 1.19D-09 XBig12= 4.87D-15 5.42D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 402 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 199.902 8.173 151.873 -17.541 3.232 112.850 406.300 50.172 302.577 -57.899 6.709 229.108 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1153.600S 2017-07-21T08:51:20.000+02:00 -14.15701 -14.07497 -14.05684 -9.97251 -9.92777 -9.92380 -9.91851 -9.91700 -9.91664 -9.91569 -9.91432 -9.91072 -9.91004 -9.90962 -9.90920 -9.90546 -1.04349 -0.90417 -0.79543 -0.78033 -0.73311 -0.68597 -0.68137 -0.67748 -0.64033 -0.56342 -0.55785 -0.54702 -0.53506 -0.49171 -0.47685 -0.46704 -0.44693 -0.44347 -0.42264 -0.41695 -0.40246 -0.39578 -0.38591 -0.38351 -0.37971 -0.37437 -0.36947 -0.33530 -0.32699 -0.32000 -0.31193 -0.30573 -0.30377 -0.26290 -0.24164 -0.23678 -0.22943 -0.22162 -0.21864 -0.08336 -0.05388 -0.05153 -0.04665 -0.03713 -0.03416 0.06340 0.08287 0.08974 0.09312 0.09566 0.11443 0.12492 0.12612 0.12927 0.13828 0.14023 0.14812 0.15210 0.16640 0.17382 0.19175 0.19866 0.20690 0.22077 0.22583 0.23920 0.24743 0.25417 0.26669 0.27029 0.27316 0.28354 0.28680 0.30383 0.30864 0.31830 0.32530 0.32668 0.33753 0.34477 0.34716 0.35477 0.35817 0.36015 0.36909 0.37350 0.37993 0.38999 0.39726 0.39988 0.40956 0.41118 0.41396 0.42365 0.42902 0.44312 0.45494 0.45665 0.46623 0.47953 0.49704 0.50363 0.51823 0.52539 0.53466 0.54718 0.58258 0.58519 0.59522 0.60629 0.61239 0.62412 0.62801 0.64283 0.66287 0.68788 0.69095 0.70265 0.70835 0.73338 0.74701 0.77126 0.81612 0.86782 0.90122 0.90649 0.91961 0.92188 0.94282 0.97002 0.99346 1.01503 1.01672 1.03461 1.04437 1.06692 1.10475 1.11447 1.15978 1.17393 1.18824 1.24171 1.27888 1.31600 1.33661 1.37398 1.43069 1.47810 1.49106 1.55017 22.27323 22.37262 22.52958 22.54517 22.55058 22.55756 22.62809 22.63924 22.66834 22.67959 22.69118 22.76680 22.77634 31.15494 31.50870 31.55803 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 N N N C C C C C C C C C C C C C H H H H H H H H H H H -0.078746 -0.023795 -0.063544 -0.395072 0.490077 0.372690 -0.433616 -0.379894 -0.348093 -0.394661 -0.221421 -0.227457 -0.223050 -0.227516 -0.239057 -0.242596 0.249412 0.233711 0.238949 0.254330 0.283548 0.230370 0.227007 0.229549 0.227267 0.232184 0.229424 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 N N N C C C C C C C C C C C C C -0.078746 -0.023795 -0.063544 -0.145659 0.490077 0.372690 -0.199905 -0.140945 -0.093763 -0.111113 0.008948 -0.000450 0.006499 -0.000249 -0.006873 -0.013172 0.00000 -2.27224490e-01 -1.07514711e+00 -2.72576692e-01 1.99901805e+02 8.17288610e+00 1.51873277e+02 -1.75412400e+01 3.23170320e+00 1.12849543e+02 -6.2231 -5.3176 -0.0009 -0.0007 -0.0006 5.8438 23.4583 34.7379 44.6508 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 23.3511 34.7049 44.6417 66.5063 104.2403 152.3466 215.5001 221.0644 278.3321 306.2455 361.9326 402.9827 404.8131 458.9310 485.7572 516.4611 568.0534 614.9196 615.1003 630.5734 641.2768 704.4750 705.3531 742.2402 767.9776 818.7021 854.3667 859.7116 864.1578 873.8358 933.1564 937.1557 979.8922 985.1769 990.5588 991.0152 999.8145 1001.9928 1025.4962 1028.1315 1081.4589 1083.4070 1172.2461 1173.8039 1183.2185 1187.4641 1189.8190 1208.5882 1241.4855 1252.7926 1283.5271 1321.8068 1334.4034 1381.8502 1386.0522 1435.1862 1443.2188 1481.0275 1483.1629 1591.9229 1595.4760 1610.2627 1614.7998 2037.7592 2952.3149 3114.9444 3119.8462 3127.6081 3129.3087 3138.6896 3142.6203 3150.1958 3158.1704 3165.9173 3169.5113 4.0426 3.9139 8.9506 5.0475 7.1607 6.1632 4.3834 5.8687 5.7837 5.9647 5.9474 2.8213 2.8448 3.5819 12.6899 4.0261 7.0668 6.2119 6.2600 6.1820 5.1615 1.7034 2.0276 1.9069 2.0290 3.2284 1.2491 1.2972 3.5770 4.9236 1.5364 1.4872 1.3962 1.4008 5.7668 6.1040 1.3215 1.3138 2.2636 2.1404 1.5983 1.5790 1.0567 1.0819 2.0286 1.1451 1.2731 1.8133 2.6727 2.4959 1.5614 1.2996 1.2855 8.1025 8.1648 2.2116 2.1667 2.2480 2.3044 6.1860 6.1843 6.0471 6.1059 13.6151 1.0831 1.0883 1.0863 1.0860 1.0876 1.0911 1.0932 1.0961 1.0964 1.1015 1.0988 0.0013 0.0028 0.0105 0.0132 0.0458 0.0843 0.1199 0.1690 0.2640 0.3296 0.4590 0.2699 0.2747 0.4445 1.7642 0.6327 1.3435 1.3839 1.3955 1.4483 1.2506 0.4981 0.5944 0.6190 0.7051 1.2749 0.5372 0.5649 1.5738 2.2151 0.7882 0.7696 0.7899 0.8010 3.3338 3.5320 0.7783 0.7772 1.4025 1.3330 1.1013 1.0920 0.8556 0.8783 1.6733 0.9514 1.0619 1.5606 2.4271 2.3080 1.5155 1.3378 1.3487 9.1157 9.2418 2.6840 2.6590 2.9052 2.9867 9.2364 9.2751 9.2382 9.3807 33.3101 5.5623 6.2215 6.2297 6.2593 6.2748 6.3329 6.3613 6.4088 6.4427 6.5047 6.5033 0.1465 0.0193 0.0673 0.3815 0.3974 1.9591 1.7215 1.0431 2.3917 1.6333 1.3246 0.2890 0.0489 3.6162 3.5043 2.9184 9.2178 4.6905 1.7072 35.6587 16.6803 52.2106 48.3170 63.9355 42.8031 1.3627 0.1424 0.8777 7.4735 10.7734 0.1506 3.2635 0.0575 0.0625 0.3438 0.8917 0.0581 0.7062 3.3303 11.5020 5.3659 11.9206 0.1566 0.6262 3.5115 4.0945 2.4411 3.6930 81.7778 27.7974 60.3305 1.4423 1.8844 0.7811 0.1159 12.7766 12.2804 6.9265 23.6014 2.2016 0.0346 2.3442 6.6330 387.1423 21.8151 7.7899 4.9227 0.1201 1.5320 10.4836 29.6086 30.6825 29.0193 22.1785 10.1187 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.00 -0.01 0.07 0.00 -0.01 0.09 0.00 -0.01 0.11 0.00 0.01 0.04 0.01 0.00 0.00 0.00 0.00 0.03 -0.05 -0.04 -0.07 0.07 -0.10 0.18 0.08 0.04 0.02 -0.09 0.11 -0.16 -0.04 -0.05 -0.11 0.06 -0.09 0.15 0.08 0.03 -0.02 -0.10 0.12 -0.20 0.02 -0.01 -0.09 -0.02 0.02 -0.05 -0.01 0.04 0.04 -0.10 -0.07 -0.08 0.13 -0.19 0.33 0.12 0.08 0.07 -0.14 0.18 -0.27 -0.09 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