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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 13-Mar-2018 ****************************************** %chk=H:\Chemistry Year 1\Introduction to Modelling 2\1styearlab\Anisha_Sri_NH3_o ptf_pop_att3_charge.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq rb3lyp/6-31g(d,p) scrf=check guess=tcheck geom=(connectivit y,allcheck) genchk pop(full,nbo) ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=3,29=7,38=1,40=1,57=2/1,3; 2/9=110,12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=1,74=-5,116=1/1,2,3; 4/5=101/1; 5/5=2/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,14=-2,16=1,25=1,30=1,70=5,71=1,74=-5,116=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; Structure from the checkpoint file: "H:\Chemistry Year 1\Introduction to Modelling 2\1styearlab\Anisha_Sri_NH3_optf_pop_att3_charge.chk" FileIO operation on non-existent file. FileIO: IOper= 2 IFilNo(1)=-20502 Len= 100 IPos= 4 Q= 5479878944 dumping /fiocom/, unit = 1 NFiles = 14 SizExt = 524288 WInBlk = 512 defal = T LstWrd = 598016 FType=2 FMxFil=10000 Number 0 501 502 598 989 991 Base 180224 43520 72192 76800 44544 65536 End 598016 44520 76297 76802 64544 72098 End1 598016 44544 76800 77312 65024 72192 Wr Pntr 180224 43520 72192 76800 44544 65536 Rd Pntr 180224 43520 72192 76800 44544 72098 Length 417792 1000 4105 2 20000 6562 Number 992 993 994 995 996 997 Base 65024 43008 40448 42496 41472 41984 End 65033 43208 40478 42516 41672 42058 End1 65536 43520 40960 43008 41984 42496 Wr Pntr 65024 43008 40448 42496 41472 41984 Rd Pntr 65033 43208 40478 42516 41672 42058 Length 9 200 30 20 200 74 Number 998 999 Base 40960 77312 End 41160 179816 End1 41472 180224 Wr Pntr 40960 77312 Rd Pntr 41160 79816 Length 200 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.