a variacional del estado de transición a la - Páxinas persoais - USC ...

122 C.2. CONFORATECCwrite(6,30) temp(i),ak_vtst_mt(i),(akp_vtst_mt(n,i),n=1,n_ts)enddocall result(n_ts,ak_vtst_mt,akp_vtst_mt)endifwrite(6,90)1 format(80(’-’),/,32x,17(’*’),/,32x,’* CONFORATE 0.0 *’,/,32x,&17(’*’),/,34x,’(August 2007)’,/,19x,’Ruben Meana-Panieda, Nicolas&Ramos-Berdullas’,/,27x,’and Antonio Fernandez-Ramos’,/,&25x,’Department of Physical Chemistry’,/,19x,’University of Santia&go de Compostela (USC)’,/,25x,’Santiago de Compostela, Galicia’,/,&38x,’Spain’,/,80(’-’))4 format(80(’-’))5 format(30x,’Zero Point Energies’)6 format(30x,’Relative Energies’)7 format(21X,’Reactant-A-’,i2,’:’,6x,F16.5,1x,’kcal/mol’)8 format(21X,’Reactant-B-’,i2,’:’,6x,F16.5,1x,’kcal/mol’)9 format(35X,’TS-’,i2,’:’,F16.5,1x,’kcal/mol’)11 format(80(’-’),/,6x,’Minimum Energy of Rectants-A:’,6x,F16.5,&’ hartree’)12 format(6x,’Minimum Energy of Rectants-B:’,6x,F16.5,’ hartree’)13 format(6x,’Minimum Energy of Transtion States:’,F16.5,’ hartree’)14 format(6x,’Height of the Barrier V*:’,9x,F16.5,’ kcal/mol’&,/,80(’-’))C16 format(/,23x,’Forward rates (cm**3/molecule-sec)’,/,23x,34(’-’))17 format(/,29x,’Forward rates (sec**-1)’,/,29x,23(’-’))18 format(/,23x,’Forward rates (cm**3/molecule-sec)’,/,23x,34(’-’))19 format(2(/),4x,"T(K)",5x,"TST Total",16x,’TST by Conformer’,/,3x,& 6(’-’),3x,10(’-’),16x,16(’-’),/)191 format(2(/),4x,"T(K)",4x,"VTST Total",14x,’VTST by Conformer’,/,3x& ,6(’-’),3x,10(’-’),14x,17(’-’),/)192 format(2(/),4x,"T(K)",3x,"VTST/MT Total",12x,&’VTST/MT by Conformer’,/,3x,6(’-’),2x,13(’-’),12x,20(’-’),/)20 format(F9.2,2x,1PD11.4)C29 format(17x,800(4(11x,i2,9x,’%’),/))C30 format(F9.2,2x,1PD11.4,800(4(2x,1PD11.4,3x,g7.2)),/)C29 format(17x,800(11x,i2,9x,’%’))30 format(F9.2,2x,1PD11.4,4(2x,1PD11.4,3x,g5.2))31 format(19x,8(2x,1PD11.4,3x,g7.2))29 format(29x,i2,800(10x,i2))C30 format(F9.2,800(2x,1PD11.4))310 format(2(/),24x,5(’*’),’ TEMP = ’,F9.2,’ K ’,5(’*’))311 format(80(’-’),/,34x,’REACT-A-’,i2,/,80(’-’))312 format(80(’-’),/,34x,’REACT-B-’,i2,/,80(’-’))313 format(80(’-’),/,36x,’TS-’,i2,/,80(’-’))32 format(7x,’N o ’,4x,’Freq (cm**-1)’,7x,’Q_vib’,/,3x,43(’-’))33 format(5x,i4,6x,F9.2,6x,1(1PD11.4,6x))34 format(3x,’Q_rot: ’,1PD11.4,/,3x,’Q_vib: ’,1PD11.4,/,&3x,’Q_elect: ’,1Pg11.6,/,3x,’Q_Total: ’,1PD11.4)35 format(3x,’Q_rot: ’,1PD11.4,/,3x,’Q_vib: ’,1PD11.4,/,&3x,’Q_elect: ’ ,1Pg11.6,/,3x,’Q_Total: ’,1PD11.4,&/,3x,’Q_tras: ’,1PD11.4)90 format(2(/),10x,20(’*’),’ END OF CONFORATE ’,20(’*’))endC Write final results: Total Constants-Partial Constants