Gaussian 09 GINC-KIMIK2062 CBGUSER 000093791 EM64L-G09RevD.01 29-Jun-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 130.0804 0 1 AuxInfo=1/0/N:9,7,8,10,4,5,6,3,1,2/E:(2,3)(6,7)(9,10)/CRV:1.3,2.3,3.3,4.2,5.3,6.3,7.3,8.1/rA:15OON1C3C3C3C3C3C3C2HHHHH/rB:;;;s1s4;s2s4;s5;s6;s7s8;s3s4;s7;s8;s9;s1;s2;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20121.inp" -scrdir="/scratch/" chk=000093791.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000093791 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 4 4 4 5 6 7 7 8 8 9 5 14 6 15 10 5 6 10 7 8 9 11 9 12 13 1.3639 0.9704 1.364 0.9726 1.1577 1.3949 1.3949 1.4332 1.3949 1.395 1.3949 1.0867 1.3948 1.0868 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 5 6 5 5 6 1 1 4 2 2 4 5 5 9 6 6 9 7 7 8 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 14 15 6 10 10 4 7 7 4 8 8 9 11 11 9 12 12 8 13 13 110.8898 109.1617 119.9957 120.0045 119.9998 121.3075 118.6918 120.0007 121.3452 118.6552 119.9996 120.0037 120.3991 119.5973 120.0033 120.847 119.1497 119.9972 119.9919 120.0109 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A21 A22 3 3 10 10 4 4 14 14 -1 -2 180.0019 estimate D2E/DX2|estimate D2E/DX2 179.9949 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 14 14 15 15 6 6 10 10 5 5 10 10 1 1 4 4 2 2 4 4 5 5 11 11 6 6 12 12 1 1 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 5 5 6 6 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 4 7 4 8 1 7 1 7 2 8 2 8 9 11 9 11 9 12 9 12 8 13 8 13 7 13 7 13 0.0147 179.9712 -179.9871 -0.05 179.9607 0.0047 -0.0441 180.0 179.9315 -0.0047 -0.0638 180.0 -179.9618 0.0362 -0.0047 179.9933 -179.9332 0.054 0.0047 179.9919 0.0047 -179.9939 -179.9933 0.0081 -0.0047 179.9939 -179.9921 0.0065 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 75 100 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 15 15 15 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= 2485 NPrTT= 13105 LenC2= 2394 LenP2D= 8975. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 5.02D-04 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.02154 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.02158 0.02158 0.02168 0.02169 0.06746 0.09550 0.12862 0.15723 0.16001 0.16005 0.17302 0.19403 0.21362 0.23520 0.24307 0.25165 0.25612 0.35174 0.35232 0.35257 0.39150 0.41040 0.42486 0.43050 0.46239 0.46483 0.47654 0.50640 0.52543 0.52994 0.54207 1.18581 RFO step: Lambda=-1.52821433D-07. 1 2 0.00033834 0.00000011 0.00000012 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 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 2.62804 1.87841 2.63662 1.86963 2.26406 2.70451 2.69308 2.70349 2.66798 2.66639 2.66152 2.06414 2.67379 2.07118 2.06884 1.95182 1.94395 2.07577 2.07426 2.13316 2.12714 2.04982 2.10623 2.02393 2.15525 2.10401 2.07787 2.07673 2.12859 2.08068 2.10160 2.10090 2.12181 2.08074 2.08063 3.07355 3.14124 0.00000 -3.14158 3.14151 -0.00008 -3.14158 0.00000 0.00001 -3.14159 3.14159 -0.00002 -0.00001 3.14157 -3.14159 -0.00001 0.00001 3.14159 -3.14158 -0.00001 0.00002 -3.14159 -0.00001 3.14158 -3.14159 0.00000 -0.00001 3.14159 -3.14158 0.00001 -0.00007 -0.00002 -0.00008 0.00003 0.00013 -0.00014 0.00000 0.00002 -0.00006 -0.00004 0.00005 0.00000 -0.00009 0.00002 0.00000 -0.00005 -0.00008 0.00001 0.00001 -0.00002 -0.00004 0.00005 0.00000 -0.00004 0.00001 0.00003 -0.00001 -0.00003 0.00003 -0.00005 0.00002 0.00003 0.00002 0.00001 -0.00003 -0.00006 0.00003 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 -0.00009 0.00002 -0.00023 0.00006 0.00017 -0.00007 0.00003 -0.00002 -0.00013 0.00003 0.00008 -0.00001 -0.00022 0.00001 0.00003 -0.00041 -0.00015 0.00003 -0.00003 0.00000 -0.00016 0.00018 -0.00002 -0.00018 0.00016 0.00003 -0.00008 0.00003 0.00005 -0.00015 -0.00006 0.00021 0.00019 -0.00014 -0.00005 -0.00074 0.00033 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00006 0.00002 -0.00004 -0.00018 -0.00001 0.00005 -0.00001 -0.00008 0.00005 0.00000 0.00000 0.00005 -0.00002 0.00017 -0.00018 0.00001 0.00004 -0.00005 -0.00001 0.00005 -0.00004 0.00004 -0.00011 0.00008 0.00005 -0.00016 0.00011 -0.00006 0.00012 -0.00006 -0.00005 0.00017 -0.00012 -0.00016 0.00001 0.00000 -0.00001 0.00004 0.00003 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00010 -0.00001 -0.00017 0.00008 0.00013 -0.00025 0.00002 0.00003 -0.00014 -0.00005 0.00013 0.00000 -0.00021 0.00005 0.00001 -0.00023 -0.00033 0.00005 0.00000 -0.00005 -0.00017 0.00023 -0.00006 -0.00015 0.00004 0.00011 -0.00002 -0.00013 0.00016 -0.00021 0.00006 0.00015 0.00014 0.00003 -0.00017 -0.00090 0.00034 0.00000 -0.00001 0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 2.62794 1.87841 2.63645 1.86971 2.26420 2.70426 2.69310 2.70353 2.66784 2.66634 2.66165 2.06413 2.67357 2.07123 2.06884 1.95159 1.94362 2.07582 2.07426 2.13310 2.12697 2.05005 2.10617 2.02378 2.15529 2.10412 2.07785 2.07660 2.12874 2.08047 2.10167 2.10105 2.12195 2.08077 2.08046 3.07265 3.14158 0.00001 -3.14159 3.14154 -0.00007 3.14159 0.00000 0.00000 -3.14159 3.14158 0.00000 -0.00001 3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14158 0.00001 0.00000 3.14159 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14158 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000135 0.000038 0.001800 0.000338 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.431131e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 2 2 3 4 4 4 5 6 7 7 8 8 9 5 14 6 15 10 5 6 10 7 8 9 11 9 12 13 1.3907 0.994 1.3952 0.9894 1.1981 1.4312 1.4251 1.4306 1.4118 1.411 1.4084 1.0923 1.4149 1.096 1.0948 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 5 6 5 5 6 1 1 4 2 2 4 5 5 9 6 6 9 7 7 8 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 14 15 6 10 10 4 7 7 4 8 8 9 11 11 9 12 12 8 13 13 111.8311 111.3803 118.9329 118.8463 122.2208 121.8763 117.4458 120.6779 115.9626 123.4865 120.5509 119.0532 118.9879 121.9589 119.2144 120.413 120.3725 121.5707 119.2178 119.2115 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A21 3 10 4 14 -1 176.1017 -DE/DX|=|-0.0001 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 14 14 15 15 6 6 10 10 5 5 10 10 1 1 4 4 2 2 4 4 5 5 11 11 6 6 12 1 1 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 5 5 6 6 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 4 7 4 8 1 7 1 7 2 8 2 8 9 11 9 11 9 12 9 12 8 13 8 13 7 13 7 0.0003 -179.9994 179.9951 -0.0044 180.0005 0.0001 0.0006 -179.9998 179.9996 -0.0009 -0.0006 179.9989 -179.9998 -0.0005 0.0006 179.9999 -179.9995 -0.0004 0.001 180.0001 -0.0004 -180.0005 180.0003 0.0003 -0.0003 -180.0003 -179.9995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 130.0804 AuxInfo=1/0/N:9,7,8,10,4,5,6,3,1,2/E:(2,3)(6,7)(9,10)/CRV:1.3,2.3,3.3,4.2,5.3,6.3,7.3,8.1/rA:15OON1C3C3C3C3C3C3C2HHHHH/rB:;;;s1s4;s2s4;s5;s6;s7s8;s3s4;s7;s8;s9;s1;s2;/rC:;;;;;;;;;;;;;;; 0.000000 4.809400 0.000000 3.566278 3.566895 0.000000 2.404876 2.405297 2.590900 0.000000 1.363916 3.671661 3.503340 1.394945 0.000000 3.671320 1.363963 3.503183 1.394872 2.416000 0.000000 2.373355 4.153463 4.836639 2.416085 1.394900 2.789754 0.000000 4.153420 2.373032 4.836605 2.416095 2.789744 1.395000 2.415900 0.000000 3.650806 3.650562 5.380800 2.789900 2.416058 2.416085 1.394872 1.394809 0.000000 2.821396 2.822023 1.157700 1.433200 2.449377 2.449255 3.726846 3.726838 4.223100 0.000000 2.612470 5.240021 5.655897 3.403507 2.158837 3.876387 1.086651 3.397926 2.150286 4.605659 0.000000 5.240029 2.619657 5.661088 3.406625 3.876482 2.163789 3.395020 1.086823 2.145566 4.610235 4.286207 0.000000 4.524871 4.524705 6.466900 3.876000 3.400229 3.400397 2.154039 2.154183 1.086100 5.309200 2.474491 2.467436 0.000000 0.970392 4.775620 2.821802 2.451437 1.935407 3.837662 3.193820 4.602425 4.349598 2.330360 3.563271 5.675839 5.305988 0.000000 5.568585 0.972592 4.536064 3.202252 4.333600 1.917600 4.552812 2.371906 3.761818 3.782172 5.618473 2.187334 4.458607 5.634836 0.000000 1.8110678 1.5068909 0.8225183 -9.95596 -9.95558 -9.93299 -9.92293 -9.91727 -1.01930 -1.01426 -0.86475 -0.81456 -0.73194 -0.70355 -0.61800 -0.60336 -0.55662 -0.51044 -0.49497 -0.46088 -0.43738 -0.41421 -0.38095 -0.36693 -0.36577 -0.33492 -0.33432 -0.32784 -0.31937 -0.30803 -0.29900 -0.23702 -0.21527 -0.07748 -0.04188 -0.02406 0.01761 0.02597 0.04896 0.07351 0.12412 0.12494 0.13254 0.14389 0.16873 0.18019 0.20092 0.23716 0.23875 0.25132 0.27203 0.28365 0.28771 0.31398 0.32373 0.34602 0.35495 0.36106 0.37307 0.37833 0.37947 0.38861 0.40040 0.41671 0.42360 0.44052 0.45725 0.50205 0.50370 0.52177 0.53482 0.58824 0.59804 0.61767 0.66952 0.68744 0.70263 0.71328 0.73347 0.74485 0.76125 0.85434 0.88635 0.90317 0.92346 0.93853 0.98949 0.99044 1.01626 1.07462 1.10432 1.10829 1.13029 1.22313 1.35915 1.40636 1.67576 1.73226 22.22332 22.51685 22.55284 22.60524 22.63791 22.67264 22.77276 31.49748 41.48680 41.51083 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 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 -18.81923 -18.81495 -14.02221 -9.99964 -9.99775 -9.95596 -9.95558 -9.93299 -9.92293 -9.91727 -1.01930 -1.01426 -0.86475 -0.81456 -0.73194 -0.70355 -0.61800 -0.60336 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6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.13224 0.85948 0.94839 0.88153 1.05015 1.12930 1.30493 0.22062 0.35420 0.50853 1.13224 0.85949 0.94843 0.88019 1.18888 0.98504 1.30883 0.38976 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-45.6780 0.0078 -0.0015 -0.0009 -238.5648 -176.5552 -132.6144 -0.0014 -0.0176 1.9675 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.0804 AuxInfo=1/0/N:9,7,8,10,4,5,6,3,1,2/E:(2,3)(6,7)(9,10)/CRV:1.3,2.3,3.3,4.2,5.3,6.3,7.3,8.1/rA:15OON1C3C3C3C3C3C3C2HHHHH/rB:;;;s1s4;s2s4;s5;s6;s7s8;s3s4;s7;s8;s9;s1;s2;/rC:;;;;;;;;;;;;;;; 0.000000 4.857895 0.000000 3.555177 3.624624 0.000000 2.466658 2.391362 2.627210 0.000000 1.390701 3.705204 3.517467 1.431163 0.000000 3.747985 1.395238 3.622189 1.425118 2.460208 0.000000 2.395256 4.234492 4.881734 2.470491 1.411832 2.841138 0.000000 4.224974 2.471838 4.955393 2.462943 2.834953 1.410994 2.464192 0.000000 3.683475 3.741401 5.450504 2.825985 2.430673 2.437560 1.408417 1.414908 0.000000 2.856708 2.799067 1.198091 1.430627 2.463852 2.500356 3.763404 3.784496 4.256130 0.000000 2.597171 5.326133 5.666062 3.451997 2.163582 3.933305 1.092294 3.461916 2.192107 4.626298 0.000000 5.320759 2.744350 5.801337 3.457892 3.930929 2.181265 3.453744 1.096022 2.184361 4.677500 4.366413 0.000000 4.557890 4.635024 6.544941 3.920763 3.421010 3.426610 2.165061 2.170820 1.094782 5.350884 2.521141 2.503390 0.000000 0.994014 4.833530 2.795700 2.533081 1.987523 3.945469 3.247575 4.707504 4.414884 2.381750 3.576024 5.790420 5.372427 0.000000 5.682528 0.989365 4.601733 3.242658 4.437611 1.982927 4.721605 2.547267 3.948252 3.785082 5.803376 2.397638 4.671972 5.746237 0.000000 1.7633749 1.4623296 0.7994022 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= 109 109 109 109 109 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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= 2485 NPrTT= 13105 LenC2= 2388 LenP2D= 8914. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 5.38D-04 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 109 109 109 109 109 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -474.153134168193 -474.156131865711 -0.002997697518 -474.258600388164 -0.102468522453 -474.266888313415 -0.008287925251 -474.311258803445 -0.044370490030 -474.313328597394 -0.002069793949 -474.313448753993 -0.000120156599 -474.313456680396 -0.000007926403 -474.313459385641 -0.000002705245 -474.313394695965 0.000064689676 -474.313394830057 -0.000000134092 -474.313394764916 0.000000065141 -474.313394862881 -0.000000097965 -474.313394869523 -0.000000006641 -474.313394869800 -0.000000000277 -474.313394869820 -0.000000000020 -474.313394869822 -0.000000000002 -474.313394870 17 4.727427547491e+02 -2.054636655482e+03 6.342312954565e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19642227. IVT= 56200 IEndB= 56200 NGot= 402653184 MDV= 383958420 LenX= 383958420 LenY= 383945879 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.79974495e+00 6.33454874e-01 -3.95390611e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 -0.010136336 -0.019840320 0.000031090 0.028952473 0.004525506 -0.000035027 0.088168297 -0.001675043 0.000002160 0.031839803 0.012753504 -0.000004879 -0.012494229 -0.005495956 -0.000078779 -0.021008409 0.005804222 0.000088036 -0.013373425 -0.013446158 0.000024122 -0.013027270 0.002990615 -0.000014797 -0.002575644 -0.000971537 -0.000008776 -0.085430129 0.001191046 0.000003492 0.001112188 -0.005499704 0.000000560 -0.002012757 0.007207207 0.000000007 -0.005367371 -0.000496907 -0.000002684 0.021635010 -0.001291368 -0.000003033 -0.006282201 0.014244892 -0.000001492 0.088168297 0.020893179 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -474.323981345092 -474.324024467022 -0.000043121929 -474.324025054048 -0.000000587027 -474.324025173226 -0.000000119178 -474.324025351978 -0.000000178752 -474.324025361139 -0.000000009162 -474.324025361450 -0.000000000310 -474.324025361521 -0.000000000071 -474.324025361518 0.000000000002 -474.324025362 9 4.720504375558e+02 -2.039582383886e+03 6.272016061016e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19641549. IVT= 56200 IEndB= 56200 NGot= 402653184 MDV= 383958420 LenX= 383958420 LenY= 383945879 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= 6105 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 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 -18.821183 -18.816131 -14.026659 -10.005512 -10.002919 -9.961260 -9.960545 -9.939445 -9.931170 -9.924111 -1.002854 -0.998123 -0.847842 -0.804458 -0.725902 -0.700981 -0.614826 -0.596867 -0.548043 -0.509250 -0.483778 -0.456144 -0.434351 -0.404186 -0.378847 -0.367739 -0.358745 -0.332041 -0.330912 -0.326093 -0.311335 -0.308778 -0.296486 -0.232985 -0.217432 -0.085583 -0.047202 -0.033273 0.009770 0.016443 0.035922 0.067669 0.110444 0.121741 0.127953 0.136097 0.149366 0.164520 0.194154 0.227341 0.241894 0.245576 0.258498 0.285009 0.285591 0.314933 0.317249 0.337507 0.348001 0.361671 0.366426 0.372871 0.379071 0.381946 0.397337 0.414507 0.415460 0.420242 0.454778 0.501755 0.506614 0.513152 0.522089 0.582016 0.585800 0.590136 0.653407 0.677518 0.698121 0.699542 0.725354 0.731946 0.751608 0.835471 0.845587 0.895582 0.911558 0.927504 0.980715 0.985628 1.021066 1.069582 1.108219 1.112184 1.123602 1.210175 1.350576 1.399154 1.668182 1.720902 22.219504 22.509424 22.545797 22.585873 22.623698 22.661781 22.743687 31.483897 41.481594 41.503793 29.116533 29.116529 22.047998 15.956377 15.956549 15.948229 15.953247 15.956393 15.954767 15.954569 2.571968 2.582187 2.209168 1.655112 1.683973 1.822481 1.689316 1.696230 1.619423 1.627852 1.776387 1.534906 1.306725 1.207297 1.670311 1.430516 1.758763 2.308590 2.060113 1.408902 1.838841 1.656345 1.609813 1.644473 1.694337 1.654651 1.743181 1.869659 1.557884 1.745629 1.578593 1.852662 2.112200 1.790387 1.391905 1.429397 2.124598 2.227174 1.148403 1.237090 1.240802 1.398002 1.559443 1.364764 1.309531 1.377004 1.787746 1.922755 1.946819 1.414806 2.014427 1.870998 1.466559 2.367893 1.675986 2.243800 1.502904 2.136058 1.638458 1.664843 2.247574 2.077902 2.127302 2.084934 2.963946 2.110656 2.428954 2.323707 2.641618 2.155317 2.528972 2.551728 2.414904 3.085939 4.193813 2.990367 3.047114 2.963832 2.785981 2.781479 2.714895 3.023523 2.817253 3.000059 2.733579 2.650634 3.959007 2.848864 5.048094 5.085570 57.412511 57.408063 57.407724 57.409178 57.394912 57.394955 57.381465 80.058887 105.846514 105.845421 4.720504375558D+02 PT432.300S 2017-06-29T23:32:48.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O N C C C C C C C H H H H H -0.389368 -0.392399 0.015495 0.091216 0.197055 0.262232 -0.379358 -0.464719 -0.161541 -0.263262 0.265219 0.229141 0.241930 0.379514 0.368846 0.00000 -9.96126 -9.96055 -9.93945 -9.93117 -9.92411 -1.00285 -0.99812 -0.84784 -0.80446 -0.72590 -0.70098 -0.61483 -0.59687 -0.54804 -0.50925 -0.48378 -0.45614 -0.43435 -0.40419 -0.37885 -0.36774 -0.35875 -0.33204 -0.33091 -0.32609 -0.31133 -0.30878 -0.29649 -0.23298 -0.21743 -0.08558 -0.04720 -0.03327 0.00977 0.01644 0.03592 0.06767 0.11044 0.12174 0.12795 0.13610 0.14937 0.16452 0.19415 0.22734 0.24189 0.24558 0.25850 0.28501 0.28559 0.31493 0.31725 0.33751 0.34800 0.36167 0.36643 0.37287 0.37907 0.38195 0.39734 0.41451 0.41546 0.42024 0.45478 0.50175 0.50661 0.51315 0.52209 0.58202 0.58580 0.59014 0.65341 0.67752 0.69812 0.69954 0.72535 0.73195 0.75161 0.83547 0.84559 0.89558 0.91156 0.92750 0.98072 0.98563 1.02107 1.06958 1.10822 1.11218 1.12360 1.21018 1.35058 1.39915 1.66818 1.72090 22.21950 22.50942 22.54580 22.58587 22.62370 22.66178 22.74369 31.48390 41.48159 41.50379 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 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 -18.82118 -18.81613 -14.02666 -10.00551 -10.00292 -9.96126 -9.96055 -9.93945 -9.93117 -9.92411 -1.00285 -0.99812 -0.84784 -0.80446 -0.72590 -0.70098 -0.61483 -0.59687 -0.54804 -0.50925 -0.48378 -0.45614 -0.43435 -0.40419 -0.37885 -0.36774 -0.35875 -0.33204 -0.33091 -0.32609 -0.31133 -0.30878 -0.29649 -0.23298 -0.21743 -0.08558 -0.04720 -0.03327 0.00977 0.01644 0.03592 0.06767 0.11044 0.12174 0.12795 0.13610 0.14937 0.16452 0.19415 0.22734 0.24189 0.24558 0.25850 0.28501 0.28559 0.31493 0.31725 0.33751 0.34800 0.36167 0.36643 0.37287 0.37907 0.38195 0.39734 0.41451 0.41546 0.42024 0.45478 0.50175 0.50661 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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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.13230 0.85944 0.94958 0.89568 1.04192 1.11362 1.30257 0.23714 0.35802 0.51345 1.13230 0.85943 0.95035 0.89495 1.17100 0.97530 1.31014 0.39930 0.19737 0.51662 1.16045 0.82960 0.95253 0.77417 1.06140 0.79376 0.84403 0.15709 0.21697 0.23341 1.17416 0.81407 0.74202 0.39672 0.85650 0.91296 0.90585 -0.05129 -0.16202 0.26579 1.17448 0.81390 0.77669 0.33781 0.92425 0.80243 0.79193 0.00587 0.01090 0.19224 1.17447 0.81388 0.77665 0.33920 0.91775 0.80513 0.79955 -0.00072 -0.02332 0.18884 1.17431 0.81417 0.74789 0.53464 0.89166 0.94373 0.80603 0.07767 0.13025 0.25042 1.17428 0.81421 0.74176 0.53358 0.89008 0.92929 0.82925 0.05470 0.16839 0.28030 1.17444 0.81416 0.76079 0.50891 0.94937 0.90949 0.73449 0.12686 -0.06080 0.23140 1.17457 0.81369 0.78350 0.32319 0.95261 0.78848 0.79433 0.13014 0.26442 0.20935 0.50942 0.22674 0.51162 0.25759 0.51441 0.24982 0.47403 0.14416 0.48106 0.15056 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O N C C C C C C C H H H H H -0.403729 -0.406760 -0.023411 0.145236 0.169503 0.208578 -0.370779 -0.415835 -0.149105 -0.234281 0.263841 0.230791 0.235770 0.381810 0.368373 0.00000 -1.83852432e+00 7.22435831e-01 -1.29224963e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.6731 1.8362 -0.0003 5.0209 -62.4264 -48.4266 -60.0589 -6.9133 -0.0016 0.0001 -5.4557 8.5440 -3.0883 -6.9133 -0.0016 0.0001 -59.1447 45.3305 0.0020 -6.7675 -10.1491 -0.0019 7.4920 -0.5537 0.0003 0.0008 -1063.8435 -599.4435 -61.5331 2.7525 -0.0144 -39.9217 -0.0092 0.0035 -0.0073 -245.6574 -182.9289 -136.9914 0.0005 -0.0016 2.6373 0 -474.3240254 8.065E-9 4.817E-5 -4.0562051,6.3522652,-2.29606,-5.1398474,-0.0011874,0.0000536 C01 [X(C7H5N1O2)] -1.8385243 0.7224358 -0.0001292 @ 0.000006507 0.000039374 -0.000000454 0.000048422 -0.000090709 -0.000001062 0.000129410 -0.000035019 -0.000015134 -0.000051790 -0.000150740 -0.000011507 0.000009429 0.000035160 -0.000000061 -0.000055131 0.000040255 -0.000002994 0.000050790 -0.000014598 -0.000000244 -0.000036344 -0.000036770 0.000001912 0.000070512 0.000088222 -0.000000407 -0.000110737 0.000072514 0.000028559 0.000026318 -0.000014407 0.000000375 -0.000011594 0.000016506 0.000000039 0.000001401 0.000018981 -0.000000085 -0.000022195 0.000027661 0.000000275 -0.000054999 0.000003570 0.000000788 130.0804 AuxInfo=1/0/N:9,7,8,10,4,5,6,3,1,2/E:(2,3)(6,7)(9,10)/CRV:1.3,2.3,3.3,4.2,5.3,6.3,7.3,8.1/rA:15OON1C3C3C3C3C3C3C2HHHHH/rB:;;;s1s4;s2s4;s5;s6;s7s8;s3s4;s7;s8;s9;s1;s2;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000093791 EM64L-G09RevD.01 29-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C7H5NO2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 130.0804 0 1 AuxInfo=1/0/N:9,7,8,10,4,5,6,3,1,2/E:(2,3)(6,7)(9,10)/CRV:1.3,2.3,3.3,4.2,5.3,6.3,7.3,8.1/rA:15OON1C3C3C3C3C3C3C2HHHHH/rB:;;;s1s4;s2s4;s5;s6;s7s8;s3s4;s7;s8;s9;s1;s2;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20582.inp" -scrdir="/scratch/" chk=000093791-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000093791 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 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 (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| 0.000131 0.000046 0.003453 0.000859 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.151027e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 466.0063195923 110 260 110 35 35 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.0804 AuxInfo=1/0/N:9,7,8,10,4,5,6,3,1,2/E:(2,3)(6,7)(9,10)/CRV:1.3,2.3,3.3,4.2,5.3,6.3,7.3,8.1/rA:15OON1C3C3C3C3C3C3C2HHHHH/rB:;;;s1s4;s2s4;s5;s6;s7s8;s3s4;s7;s8;s9;s1;s2;/rC:;;;;;;;;;;;;;;; 0.000000 4.857895 0.000000 3.555177 3.624624 0.000000 2.466657 2.391363 2.627209 0.000000 1.390701 3.705204 3.517467 1.431163 0.000000 3.747985 1.395238 3.622188 1.425119 2.460208 0.000000 2.395257 4.234492 4.881734 2.470491 1.411832 2.841138 0.000000 4.224974 2.471838 4.955393 2.462944 2.834953 1.410994 2.464192 0.000000 3.683475 3.741401 5.450504 2.825985 2.430673 2.437560 1.408416 1.414908 0.000000 2.856707 2.799067 1.198091 1.430627 2.463852 2.500356 3.763404 3.784495 4.256130 0.000000 2.597171 5.326134 5.666062 3.451997 2.163582 3.933306 1.092294 3.461916 2.192107 4.626298 0.000000 5.320759 2.744349 5.801336 3.457892 3.930929 2.181265 3.453744 1.096022 2.184361 4.677500 4.366414 0.000000 4.557891 4.635024 6.544941 3.920764 3.421010 3.426610 2.165061 2.170820 1.094782 5.350884 2.521141 2.503391 0.000000 0.994014 4.833530 2.795700 2.533080 1.987523 3.945469 3.247576 4.707503 4.414884 2.381751 3.576024 5.790420 5.372428 0.000000 5.682528 0.989364 4.601733 3.242659 4.437612 1.982927 4.721606 2.547268 3.948253 3.785082 5.803377 2.397638 4.671973 5.746238 0.000000 C7H5NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.0804 AuxInfo=1/0/N:9,7,8,10,4,5,6,3,1,2/E:(2,3)(6,7)(9,10)/CRV:1.3,2.3,3.3,4.2,5.3,6.3,7.3,8.1/rA:15OON1C3C3C3C3C3C3C2HHHHH/rB:;;;s1s4;s2s4;s5;s6;s7s8;s3s4;s7;s8;s9;s1;s2;/rC:;;;;;;;;;;;;;;; 1.7633750 1.4623297 0.7994022 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= 2485 NPrTT= 13105 LenC2= 2388 LenP2D= 8914. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 5.38D-04 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 109 109 109 109 110 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -474.173191604075 -474.160821070113 0.012370533961 -474.262140344267 -0.101319274153 -474.271890560403 -0.009750216137 -474.321271267518 -0.049380707114 -474.323876463983 -0.002605196465 -474.324068196033 -0.000191732050 -474.324081840399 -0.000013644366 -474.324085882697 -0.000004042298 -474.324018987558 0.000066895139 -474.324018984039 0.000000003519 -474.324019023565 -0.000000039526 -474.324019051973 -0.000000028407 -474.324019059978 -0.000000008006 -474.324019060119 -0.000000000140 -474.324019060137 -0.000000000019 -474.324019060147 -0.000000000010 -474.324019060 17 4.720504834926e+02 -2.039582441012e+03 6.272016188668e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=19641729. IVT= 56380 IEndB= 56380 NGot= 402653184 MDV= 383958240 LenX= 383958240 LenY= 383945699 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= 6105 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 402652920 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=19633468. 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 5.47D-15 2.08D-09 XBig12= 3.25D+02 1.20D+01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 5.47D-15 2.08D-09 XBig12= 1.49D+02 3.51D+00. 45 vectors produced by pass 2 Test12= 5.47D-15 2.08D-09 XBig12= 1.25D+00 1.61D-01. 45 vectors produced by pass 3 Test12= 5.47D-15 2.08D-09 XBig12= 7.83D-04 5.62D-03. 37 vectors produced by pass 4 Test12= 5.47D-15 2.08D-09 XBig12= 1.86D-07 1.00D-04. 8 vectors produced by pass 5 Test12= 5.47D-15 2.08D-09 XBig12= 3.34D-11 9.89D-07. 2 vectors produced by pass 6 Test12= 5.47D-15 2.08D-09 XBig12= 6.29D-15 9.59D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 227 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 86.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 125.443 0.829 98.923 0.001 0.001 35.011 277.746 4.970 211.226 0.010 0.004 49.258 (Enter /mnt/data/applications/G09/g09/l716.exe) PT308.600S 2017-06-29T23:34:24.000+02:00 -18.82118 -18.81613 -14.02666 -10.00552 -10.00292 -9.96125 -9.96054 -9.93944 -9.93118 -9.92411 -1.00285 -0.99812 -0.84784 -0.80446 -0.72590 -0.70098 -0.61483 -0.59687 -0.54804 -0.50925 -0.48378 -0.45614 -0.43435 -0.40419 -0.37885 -0.36774 -0.35875 -0.33204 -0.33091 -0.32609 -0.31133 -0.30878 -0.29649 -0.23299 -0.21744 -0.08559 -0.04720 -0.03327 0.00978 0.01644 0.03593 0.06767 0.11045 0.12175 0.12796 0.13609 0.14937 0.16453 0.19417 0.22734 0.24183 0.24560 0.25849 0.28501 0.28558 0.31491 0.31726 0.33752 0.34803 0.36167 0.36646 0.37289 0.37910 0.38196 0.39739 0.41452 0.41548 0.42025 0.45479 0.50176 0.50663 0.51315 0.52211 0.58201 0.58580 0.59013 0.65341 0.67756 0.69811 0.69954 0.72536 0.73195 0.75159 0.83546 0.84557 0.89558 0.91155 0.92750 0.98072 0.98561 1.02106 1.06955 1.10819 1.11216 1.12358 1.21018 1.35065 1.39917 1.66820 1.72093 22.21950 22.50943 22.54579 22.58588 22.62370 22.66178 22.74369 31.48390 41.48159 41.50379 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O N C C C C C C C H H H H H -0.403718 -0.406767 -0.023445 0.145202 0.169505 0.208512 -0.370725 -0.415808 -0.149104 -0.234226 0.263832 0.230800 0.235776 0.381792 0.368373 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O N C C C C C C C -0.021926 -0.038395 -0.023445 0.145202 0.169505 0.208512 -0.106893 -0.185007 0.086672 -0.234226 0.00000 -1.92500821e+00 4.43176896e-01 -1.29459754e-04 1.25443102e+02 8.29450563e-01 9.89226195e+01 9.89077894e-04 1.11654846e-03 3.50109794e+01 -13.8551 -3.1936 0.0006 0.0008 0.0010 10.1040 105.8063 127.9305 225.3972 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 105.8057 127.9298 225.3972 227.2187 296.2270 382.9587 421.2187 430.4556 450.7378 461.1037 503.0526 563.8805 591.4573 594.3219 638.4745 726.2645 785.7375 787.5067 858.1619 964.3810 980.7881 1053.2129 1147.4096 1161.9173 1178.3387 1217.1772 1270.3850 1317.1940 1394.8155 1454.3275 1487.5262 1590.3167 1626.9211 2165.4160 3135.3314 3159.4237 3190.2445 3512.2527 3585.6872 7.7101 10.2134 4.2578 6.8074 6.0420 1.1174 6.0462 5.3847 9.3697 1.0924 6.3047 4.7098 5.9789 4.5023 7.2336 1.9458 2.3546 6.4324 1.4280 1.3221 4.3751 2.2265 1.4013 1.3445 1.4306 2.3538 2.0179 2.6337 5.1541 3.3114 3.0647 6.2920 7.0125 12.6110 1.0886 1.0936 1.0966 1.0658 1.0662 0.0509 0.0985 0.1274 0.2071 0.3124 0.0966 0.6320 0.5878 1.1216 0.1368 0.9400 0.8823 1.2323 0.9370 1.7374 0.6047 0.8565 2.3503 0.6196 0.7245 2.4796 1.4551 1.0869 1.0695 1.1703 2.0546 1.9188 2.6923 5.9079 4.1266 3.9955 9.3758 10.9360 34.8403 6.3047 6.4317 6.5756 7.7465 8.0768 0.3276 3.5800 1.8368 1.5256 14.6044 125.6924 2.3313 0.0400 3.6266 185.0761 2.6061 1.2111 3.1728 0.1604 9.2282 41.6554 55.1319 2.5398 1.4021 1.3729 137.7726 38.6242 159.3605 67.4547 13.4669 94.2285 16.9296 7.5118 5.3475 142.6531 3.2891 110.6287 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