Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 248. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 09-May-2019 ****************************************** %chk=H:\Computational lab\Year 2\3rdyearlab\ri3717_ni3_freq.chk Default route: MaxDisk=10GB ------------------------------------------------- # freq b3lyp/gen pop=(nbo,full) geom=connectivity ------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,25=1,30=1,71=2,74=-5,140=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=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ---------------- NI3 optimisation ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N -0.54206 0.3528 0. I 1.15571 1.72662 0. I -0.54206 -0.88661 1.7983 I -0.54206 -0.88661 -1.7983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.542057 0.352804 0.000000 2 53 0 1.155706 1.726622 0.000000 3 53 0 -0.542057 -0.886609 1.798303 4 53 0 -0.542057 -0.886609 -1.798303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.183981 0.000000 3 I 2.184042 3.597953 0.000000 4 I 2.184042 3.597953 3.596606 0.000000 Stoichiometry I3N Framework group CS[SG(IN),X(I2)] Deg. of freedom 4 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.542057 0.352804 0.000000 2 53 0 1.155706 1.726622 0.000000 3 53 0 -0.542057 -0.886609 1.798303 4 53 0 -0.542057 -0.886609 -1.798303 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6111562 0.6105506 0.3077170 General basis read from cards: (5D, 7F) Warning: center 1 has no basis functions! Warning: center 2 has no basis functions! Warning: center 3 has no basis functions! Warning: center 4 has no basis functions! Bad length for file. FileIO: IOper= 1 IFilNo(1)= -582 Len= 0 IPos= 0 Q= 6835720296 dumping /fiocom/, unit = 1 NFiles = 31 SizExt = 524288 WInBlk = 512 defal = T LstWrd = 598016 FType=2 FMxFil=10000 Number 0 501 502 503 507 511 Base 194560 43520 72192 180224 180736 182272 End 598016 44520 76297 180237 180797 182365 End1 598016 44544 76800 180736 181248 182784 Wr Pntr 192000 43520 76297 180224 180736 182272 Rd Pntr 192000 44520 72192 180224 180736 182272 Length 403456 1000 4105 13 61 93 Number 521 551 552 559 561 562 Base 192000 189952 188928 193536 190464 182784 End 192035 189990 188955 193538 190465 188880 End1 192512 190464 189440 194048 190976 188928 Wr Pntr 192035 189952 188928 193538 190464 182784 Rd Pntr 192000 189990 188928 193536 190464 188880 Length 35 38 27 2 1 6096 Number 575 579 581 583 598 670 Base 181760 189440 193024 194048 76800 192512 End 182166 189448 193096 194053 76802 192544 End1 182272 189952 193536 194560 77312 193024 Wr Pntr 181760 189440 193024 194053 76800 192544 Rd Pntr 181760 189440 193024 194048 76800 192512 Length 406 8 72 5 2 32 Number 674 698 761 989 991 992 Base 181248 191488 190976 44544 65536 65024 End 181316 191512 190977 64544 72098 65033 End1 181760 192000 191488 65024 72192 65536 Wr Pntr 181248 191488 190976 44544 65536 65024 Rd Pntr 181248 191488 190976 44544 72098 65033 Length 68 24 1 20000 6562 9 Number 993 994 995 996 997 998 Base 43008 40448 42496 41472 41984 40960 End 43208 40478 42516 41672 42130 41160 End1 43520 40960 43008 41984 42496 41472 Wr Pntr 43008 40448 42496 41472 41984 40960 Rd Pntr 43208 40478 42516 41672 42130 41160 Length 200 30 20 200 146 200 Number 999 Base 77312 End 179816 End1 180224 Wr Pntr 77312 Rd Pntr 79816 Length 102504 dumping /fiocom/, unit = 2 NFiles = 1 SizExt = 0 WInBlk = 512 defal = F LstWrd = 67072 FType=2 FMxFil=10000 Number 0 Base 40448 End 67072 End1 67072 Wr Pntr 40448 Rd Pntr 40448 Length 26624 dumping /fiocom/, unit = 3 NFiles = 1 SizExt = 524288 WInBlk = 512 defal = T LstWrd = 67072 FType=2 FMxFil=10000 Number 0 Base 40448 End 67072 End1 67072 Wr Pntr 40448 Rd Pntr 40448 Length 26624 Error termination in NtrErr: NtrErr Called from FileIO.