----MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT---- | | | COUPLED CHANNEL MOLECULAR SCATTERING PROGRAM OF J. M. HUTSON AND S. GREEN | | VERSION 1 BY S. GREEN (NOV 1973); THIS IS VERSION 12 (NOV 93) | | | | RUN ON 23 May 1994 AT 16:54:15 | | | ----MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT---- PUBLICATIONS RESULTING FROM THE USE OF THIS PROGRAM SHOULD REFER TO J. M. HUTSON AND S. GREEN, MOLSCAT COMPUTER CODE, VERSION 12 (1993) DISTRIBUTED BY COLLABORATIVE COMPUTATIONAL PROJECT NO. 6 OF THE SCIENCE AND ENGINEERING RESEARCH COUNCIL (UK) 0 /INPUT/ DATA ARE -- 0 RUN LABEL = TEST ITYPE=26, H2O-HE / MODEL POTL (1 OF 5) 0 SCRATCH CORE STORAGE ALLOCATION IS 250000(8-BYTE) WORDS ( 1953.12 KBYTES) 2 INTEGER(S) CAN BE STORED IN EACH WORD. 0 INTEGRATOR REQUESTED BY INPUT VALUE INTFLG = 6 0 COUPLED EQUATIONS SOLVED BY DIABATIC MODIFIED LOG DERIVATIVE METHOD OF MANOLOPOULOS 0 INTEGRATION PARAMETERS ARE RMIN = .50 STEPS = 6.0 RMAX = 5.00 0 IRXSET = 1 OPTION. RMAX ADJUSTED AUTOMATICALLY FOR EACH NEW JTOT,MVAL 0 IRMSET = 8 OPTION. RMIN CHOSEN AUTOMATICALLY FOR EACH NEW JTOT 0 ENERGY-INDEPENDENT MATRICES WILL BE SAVED TEMPORARILY ON UNIT 1 0 REDUCED MASS FOR COLLISION = 3.270000000 A.M.U. 0 CONTROL DATA FOR TOTAL ANGULAR MOMENTUM IS JTOT FROM 10 TO 10 IN STEPS OF 1 0 INPUT ENERGY VALUES ASSUMED TO BE IN UNITS OF 1/CM BY DEFAULT. 0 CONTROL DATA FOR TOTAL ENERGIES. CALCULATIONS WILL BE PERFORMED FOR 1 VALUES ENERGY NO. 1 = 300.000000000 (1/CM) = .037195273076 E.V. 0 THESE ENERGY VALUES WILL BE USED AS RELATIVE (CENTER OF MASS) VALUES AND LIST MAY BE MODIFIED ACCORDINGLY. 0 PRINT LEVEL (PRNTLV) = 1 OTHER PRINT CONTROLS ISIGPR = 1 ITHROW = 0 0======================================================================================================================== 0 /BASIS/ DATA ARE -- 0 INPUT ENERGY VALUES ASSUMED TO BE IN UNITS OF 1/CM BY DEFAULT. 0 COUPLED STATES APPROXIMATION OF MCGUIRE AND KOURI (C.F. J. CHEM. PHYS. 60, 2488 (1974)) WILL BE USED. 0 ITYPE = 26 L(I) = JTOT + ( 0) * J(I) 0 COLLISION TYPE IS ASYMMETRIC TOP - ATOM 0 ILLEGAL UNIT = 0 SPECIFIED FOR IASYMU, DEFAULTED TO 5 0 ASYMMETRIC TOP BASIS WILL BE INPUT FROM UNIT IASYMU = 5 5 LEVELS SPECIFIED BY NLEVEL. 0 INPUT LEVEL 1 J, TAU = 0 1 ENERGY = .00000 = .00000 (1/CM) INPUT COEFFICIENTS ARE 1.000000( 0) 0 INPUT LEVEL 2 J, TAU = 1 2 ENERGY = 37.16377 = 37.16377 (1/CM) INPUT COEFFICIENTS ARE .000000( -1) 1.000000( 0) .000000( 1) 0 INPUT LEVEL 3 J, TAU = 2 1 ENERGY = 70.13107 = 70.13107 (1/CM) INPUT COEFFICIENTS ARE -.557980( -2) .000000( -1) .614260( 0) .000000( 1) -.557980( 2) 0 INPUT LEVEL 4 J, TAU = 2 3 ENERGY = 95.19337 = 95.19337 (1/CM) INPUT COEFFICIENTS ARE -.707107( -2) .000000( -1) .000000( 0) .000000( 1) .707107( 2) 0 INPUT LEVEL 5 J, TAU = 2 5 ENERGY = 136.55365 = 136.55365 (1/CM) INPUT COEFFICIENTS ARE -.434348( -2) .000000( -1) -.789103( 0) .000000( 1) -.434348( 2) 0 CHECK6. INPUT FUNCTIONS WILL BE CHECKED FOR ORTHOGONALITY. *** NOTE. IN CS CALCULATION MINUS/PLUS M-VALUE ASSUMED TO BE IDENTICAL. 0 LEVEL ENERGY(1/CM) J TAU PRTY SIG INDX 1 .0000000 0 1 0 30 1 1 2 37.1637700 1 2 0 31 3 2 3 70.1310700 2 1 0 34 5 3 4 95.1933700 2 3 1 39 5 4 5 136.5536500 2 5 0 44 5 5 0======================================================================================================================== 0 STANDARD MOLSCAT POTENL ROUTINE CALLED FOR POTENTIAL. 0 /POTL/ DATA ARE -- 0 ANGULAR DEPENDENCE OF POTENTIAL EXPANDED IN TERMS OF NORMALISED SPHERICAL HARMONICS: (Y(LAM,MU) + (-)**MU Y(LAM,-MU)) / (1+DELTA(MU,0)) 0 INTERACTION POTENTIAL FOR SYMMETRY TYPE NUMBER 1 WHICH HAS LAMBDA = 0 ABS(MU)= 0 .16275480D+06 * EXP( -12.0000 * R ) -.20000000D+01 * R ** -6 0 INTERACTION POTENTIAL FOR SYMMETRY TYPE NUMBER 2 WHICH HAS LAMBDA = 1 ABS(MU)= 0 -.29296000D+05 * EXP( -12.0000 * R ) 0 INTERACTION POTENTIAL FOR SYMMETRY TYPE NUMBER 3 WHICH HAS LAMBDA = 2 ABS(MU)= 0 .13670000D+04 * EXP( -12.0000 * R ) 0 INTERACTION POTENTIAL FOR SYMMETRY TYPE NUMBER 4 WHICH HAS LAMBDA = 2 ABS(MU)= 2 .26041000D+05 * EXP( -12.0000 * R ) 0 INTERACTION POTENTIAL FOR SYMMETRY TYPE NUMBER 5 WHICH HAS LAMBDA = 3 ABS(MU)= 0 .19531000D+05 * EXP( -12.0000 * R ) 0 INTERACTION POTENTIAL FOR SYMMETRY TYPE NUMBER 6 WHICH HAS LAMBDA = 3 ABS(MU)= 2 -.26041000D+05 * EXP( -12.0000 * R ) 0 INTERACTION POTENTIAL FOR SYMMETRY TYPE NUMBER 7 WHICH HAS LAMBDA = 4 ABS(MU)= 0 -.97560000D+04 * EXP( -12.0000 * R ) 0 INTERACTION POTENTIAL FOR SYMMETRY TYPE NUMBER 8 WHICH HAS LAMBDA = 4 ABS(MU)= 2 .81380000D+04 * EXP( -12.0000 * R ) 0 INTERACTION POTENTIAL FOR SYMMETRY TYPE NUMBER 9 WHICH HAS LAMBDA = 4 ABS(MU)= 4 .65100000D+04 * EXP( -12.0000 * R ) 0 NUMBER OF UNIQUE POWERS = 1 POWER 1 = -6 0 ENERGY IN UNITS OF EPSILON = 130.00000 CM-1 R IN UNITS OF RM = 2.90000 ANGSTROMS 0 MXLAM = 9 NPOTL = 9 0======================================================================================================================== 0 REVIEW OF REQUESTED PRESSURE BROADENING CALCULATION. 0 ****** THIS IS OFF-DIAGONAL VERSION (DEC 88) ****** 0 PRESSURE-BROADENING LINE-SHAPE CALCULATION REQUESTED FOR 1 LINES. 0 LINE LEV(A) LEV(B) LEV(A1) LEV(B1) 1 1 2 1 2 0 LEVELS 1 (JA = 0 ), 2 (JB = 1 ) **TO** LEVELS 1 (JA1 = 0 ), 2 (JB1 = 1 ) WILL BE PROCESSED FOR DIPOLE RADIATION. AT RELATIVE K.E. = 300.000000000 (1/CM) WITH 1-TH AND 2-TH ENERGY VALUES RESPECTIVELY. 0 0 MODIFIED ENERGY LIST NOW CONTAINS 2 VALUES, ENERGY( 1) = 337.163770000 ENERGY( 2) = 300.000000000 0 LINE-SHAPE TABLES HAVE BEEN MODIFIED ACCORDINGLY. *** *** IN-CORE DA SIMULATION ROUTINE HAS CONTROL. *** *** DA FILE WILL NOT BE USED. *** *** NUMBER OF SIMULATED RECORDS = 20000 0======================================================================================================================== 0 STATE-TO-STATE INTEGRAL CROSS-SECTIONS WILL BE COMPUTED BUT NOT STORED ON DISK 0======================================================================================================================== 0 INITIALIZATION DONE. TIME WAS .04 CPU SECS. 158 WORDS OF STORAGE USED. 1=================================== TEST ITYPE=26, H2O-HE / MODEL POTL (1 OF 5) ==================================== 0 ANGULAR MOMENTUM JTOT = 10 **************************** 0 FOR JTOT = 10. 1 ENERGY( 1) = 337.16, MAX CHANGE IN DIAG/OFF-DIAG SIG = .1412D+01 .2132D+00 TIME = 0 FOR JTOT = 10. 1 ENERGY( 2) = 300.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .1327D+01 .2439D+00 TIME = 0 FOR JTOT = 10. 2 ENERGY( 1) = 337.16, MAX CHANGE IN DIAG/OFF-DIAG SIG = .2171D+01 .3455D+00 TIME = 0 FOR JTOT = 10. 2 ENERGY( 2) = 300.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .1105D+01 .4110D+00 TIME = 0 FOR JTOT = 10. 3 ENERGY( 1) = 337.16, MAX CHANGE IN DIAG/OFF-DIAG SIG = .1544D+01 .3420D+00 TIME = 0 FOR JTOT = 10. 3 ENERGY( 2) = 300.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .2037D+01 .3773D+00 TIME = 0 ACCUMULATED PRESSURE-BROADENING CROSS SECTIONS (IN ANG**2) ARE 0 LINE LEV(A) LEV(B) LEV(A1) LEV(B1) TYPE EREL(1/CM) RE(S) IM(S) 1 1 2 1 2 DIPOLE 300.000000000 .695622D+00 -.420522D-01 1 TEST ITYPE=26, H2O-HE / MODEL POTL (1 OF 5) ENERGY JTOTL JSTEP JTOTU F I SIG(F,I) 337.163770 10 1 10 1 1 .141199E+01 337.163770 10 1 10 2 1 .189071E+00 337.163770 10 1 10 3 1 .213203E+00 337.163770 10 1 10 5 1 .184433E+00 337.163770 10 1 10 1 2 .708309E-01 337.163770 10 1 10 2 2 .283165E+00 337.163770 10 1 10 3 2 .218497E+00 337.163770 10 1 10 4 2 .177821E+00 337.163770 10 1 10 5 2 .201274E+00 337.163770 10 1 10 1 3 .538393E-01 337.163770 10 1 10 2 3 .147284E+00 337.163770 10 1 10 3 3 .888494E+00 337.163770 10 1 10 4 3 .386362E+00 337.163770 10 1 10 5 3 .114862E+00 337.163770 10 1 10 2 4 .132279E+00 337.163770 10 1 10 3 4 .426380E+00 337.163770 10 1 10 4 4 .195322E+01 337.163770 10 1 10 5 4 .359323E+00 337.163770 10 1 10 1 5 .619951E-01 337.163770 10 1 10 2 5 .180595E+00 337.163770 10 1 10 3 5 .152893E+00 337.163770 10 1 10 4 5 .433405E+00 337.163770 10 1 10 5 5 .442719E+01 300.000000 10 1 10 1 1 .161645E+00 300.000000 10 1 10 2 1 .219845E+00 300.000000 10 1 10 3 1 .243949E+00 300.000000 10 1 10 5 1 .196274E+00 300.000000 10 1 10 1 2 .836433E-01 300.000000 10 1 10 2 2 .130924E+01 300.000000 10 1 10 3 2 .235791E+00 300.000000 10 1 10 4 2 .219265E+00 300.000000 10 1 10 5 2 .213592E+00 300.000000 10 1 10 1 3 .636752E-01 300.000000 10 1 10 2 3 .161765E+00 300.000000 10 1 10 3 3 .313472E+01 300.000000 10 1 10 4 3 .446887E+00 300.000000 10 1 10 5 3 .110488E+00 300.000000 10 1 10 2 4 .168835E+00 300.000000 10 1 10 3 4 .501573E+00 300.000000 10 1 10 4 4 .385469E+01 300.000000 10 1 10 5 4 .380556E+00 300.000000 10 1 10 1 5 .720506E-01 300.000000 10 1 10 2 5 .206085E+00 300.000000 10 1 10 3 5 .155389E+00 300.000000 10 1 10 4 5 .476856E+00 300.000000 10 1 10 5 5 .243321E+01 1=================================== TEST ITYPE=26, H2O-HE / MODEL POTL (1 OF 5) ==================================== 0 ACCUMULATED PRESSURE-BROADENING CROSS SECTIONS (IN ANG**2) ARE 0 LINE LEV(A) LEV(B) LEV(A1) LEV(B1) TYPE EREL(1/CM) RE(S) IM(S) 1 1 2 1 2 DIPOLE 300.000000000 .695622D+00 -.420522D-01 *** IN-CORE DA SIMULATOR USED 6 OF THE 20000 ALLOCATED RECORDS 0 0 ----MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT---- | | | COUPLED CHANNEL MOLECULAR SCATTERING PROGRAM OF J. M. HUTSON AND S. GREEN, VERSION 12 (NOV 93) | | | | THIS RUN USED .69 CPU SECS AND 1155 OF THE ALLOCATED 250000 WORDS OF STORAGE | | | ----MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT---- ----MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT---- | | | COUPLED CHANNEL MOLECULAR SCATTERING PROGRAM OF J. M. HUTSON AND S. GREEN | | VERSION 1 BY S. GREEN (NOV 1973); THIS IS VERSION 12 (NOV 93) | | | | RUN ON 23 May 1994 AT 16:54:17 | | | ----MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT---- PUBLICATIONS RESULTING FROM THE USE OF THIS PROGRAM SHOULD REFER TO J. M. HUTSON AND S. GREEN, MOLSCAT COMPUTER CODE, VERSION 12 (1993) DISTRIBUTED BY COLLABORATIVE COMPUTATIONAL PROJECT NO. 6 OF THE SCIENCE AND ENGINEERING RESEARCH COUNCIL (UK) 0 /INPUT/ DATA ARE -- 0 RUN LABEL = TEST ITYPE=26, H2O-HE / POTL PROJECTED VIA VRTP (2 OF 5) 0 SCRATCH CORE STORAGE ALLOCATION IS 250000(8-BYTE) WORDS ( 1953.12 KBYTES) 2 INTEGER(S) CAN BE STORED IN EACH WORD. 0 INTEGRATOR REQUESTED BY INPUT VALUE INTFLG = 6 0 COUPLED EQUATIONS SOLVED BY DIABATIC MODIFIED LOG DERIVATIVE METHOD OF MANOLOPOULOS 0 INTEGRATION PARAMETERS ARE RMIN = .50 STEPS = 6.0 RMAX = 5.00 0 IRXSET = 1 OPTION. RMAX ADJUSTED AUTOMATICALLY FOR EACH NEW JTOT,MVAL 0 IRMSET = 8 OPTION. RMIN CHOSEN AUTOMATICALLY FOR EACH NEW JTOT 0 ENERGY-INDEPENDENT MATRICES WILL BE SAVED TEMPORARILY ON UNIT 1 0 REDUCED MASS FOR COLLISION = 3.270000000 A.M.U. 0 CONTROL DATA FOR TOTAL ANGULAR MOMENTUM IS JTOT FROM 10 TO 10 IN STEPS OF 1 0 INPUT ENERGY VALUES ASSUMED TO BE IN UNITS OF 1/CM BY DEFAULT. 0 CONTROL DATA FOR TOTAL ENERGIES. CALCULATIONS WILL BE PERFORMED FOR 1 VALUES ENERGY NO. 1 = 300.000000000 (1/CM) = .037195273076 E.V. 0 THESE ENERGY VALUES WILL BE USED AS RELATIVE (CENTER OF MASS) VALUES AND LIST MAY BE MODIFIED ACCORDINGLY. 0 PRINT LEVEL (PRNTLV) = 1 OTHER PRINT CONTROLS ISIGPR = 1 ITHROW = 0 0======================================================================================================================== 0 /BASIS/ DATA ARE -- 0 INPUT ENERGY VALUES ASSUMED TO BE IN UNITS OF 1/CM BY DEFAULT. 0 COUPLED STATES APPROXIMATION OF MCGUIRE AND KOURI (C.F. J. CHEM. PHYS. 60, 2488 (1974)) WILL BE USED. 0 ITYPE = 26 L(I) = JTOT + ( 0) * J(I) 0 COLLISION TYPE IS ASYMMETRIC TOP - ATOM 0 ILLEGAL UNIT = 0 SPECIFIED FOR IASYMU, DEFAULTED TO 5 0 ASYMMETRIC TOP BASIS WILL BE INPUT FROM UNIT IASYMU = 5 5 LEVELS SPECIFIED BY NLEVEL. 0 INPUT LEVEL 1 J, TAU = 0 1 ENERGY = .00000 = .00000 (1/CM) INPUT COEFFICIENTS ARE 1.000000( 0) 0 INPUT LEVEL 2 J, TAU = 1 2 ENERGY = 37.16377 = 37.16377 (1/CM) INPUT COEFFICIENTS ARE .000000( -1) 1.000000( 0) .000000( 1) 0 INPUT LEVEL 3 J, TAU = 2 1 ENERGY = 70.13107 = 70.13107 (1/CM) INPUT COEFFICIENTS ARE -.557980( -2) .000000( -1) .614260( 0) .000000( 1) -.557980( 2) 0 INPUT LEVEL 4 J, TAU = 2 3 ENERGY = 95.19337 = 95.19337 (1/CM) INPUT COEFFICIENTS ARE -.707107( -2) .000000( -1) .000000( 0) .000000( 1) .707107( 2) 0 INPUT LEVEL 5 J, TAU = 2 5 ENERGY = 136.55365 = 136.55365 (1/CM) INPUT COEFFICIENTS ARE -.434348( -2) .000000( -1) -.789103( 0) .000000( 1) -.434348( 2) 0 CHECK6. INPUT FUNCTIONS WILL BE CHECKED FOR ORTHOGONALITY. *** NOTE. IN CS CALCULATION MINUS/PLUS M-VALUE ASSUMED TO BE IDENTICAL. 0 LEVEL ENERGY(1/CM) J TAU PRTY SIG INDX 1 .0000000 0 1 0 30 1 1 2 37.1637700 1 2 0 31 3 2 3 70.1310700 2 1 0 34 5 3 4 95.1933700 2 3 1 39 5 4 5 136.5536500 2 5 0 44 5 5 0======================================================================================================================== 0 STANDARD MOLSCAT POTENL ROUTINE CALLED FOR POTENTIAL. 0 /POTL/ DATA ARE -- 0 POTENTIAL IS **NOT** EXPANDED IN ANGULAR FUNCTIONS. 0 A SUITABLE VRTP ROUTINE MUST BE SUPPLIED. THIS IS A MOCK H2O-HE POTENTIAL FOR TESTING PURPOSE YOU MUST SUPPLY AN APPROPRIATE VRTP ROUTINE *** INITIALIZATION OF VRTP *** L M A 0 0 162754.800 1 0 -29296.000 2 0 1367.000 2 2 26041.000 3 0 19531.000 3 2 -26041.000 4 0 -9756.000 4 2 8138.000 4 4 6510.000 10-POINT GAUSSIAN QUADRATURE REQUESTED TO PROJECT OUT LEGENDRE COMPONENTS 6-POINT GAUSSIAN QUADRATURE REQUESTED TO PROJECT OUT PHI COMPONENTS 0 ANGULAR DEPENDENCE OF POTENTIAL EXPANDED IN TERMS OF NORMALISED SPHERICAL HARMONICS: (Y(LAM,MU) + (-)**MU Y(LAM,-MU)) / (1+DELTA(MU,0)) 0 INTERACTION POTENTIAL FOR SYMMETRY TYPE NUMBER 1 WHICH HAS LAMBDA = 0 ABS(MU)= 0 0 INTERACTION POTENTIAL FOR SYMMETRY TYPE NUMBER 2 WHICH HAS LAMBDA = 1 ABS(MU)= 0 0 INTERACTION POTENTIAL FOR SYMMETRY TYPE NUMBER 3 WHICH HAS LAMBDA = 2 ABS(MU)= 0 0 INTERACTION POTENTIAL FOR SYMMETRY TYPE NUMBER 4 WHICH HAS LAMBDA = 2 ABS(MU)= 2 0 INTERACTION POTENTIAL FOR SYMMETRY TYPE NUMBER 5 WHICH HAS LAMBDA = 3 ABS(MU)= 0 0 INTERACTION POTENTIAL FOR SYMMETRY TYPE NUMBER 6 WHICH HAS LAMBDA = 3 ABS(MU)= 2 0 INTERACTION POTENTIAL FOR SYMMETRY TYPE NUMBER 7 WHICH HAS LAMBDA = 4 ABS(MU)= 0 0 INTERACTION POTENTIAL FOR SYMMETRY TYPE NUMBER 8 WHICH HAS LAMBDA = 4 ABS(MU)= 2 0 INTERACTION POTENTIAL FOR SYMMETRY TYPE NUMBER 9 WHICH HAS LAMBDA = 4 ABS(MU)= 4 0 NUMBER OF UNIQUE POWERS = 0 0 ENERGY IN UNITS OF EPSILON = 130.00000 CM-1 R IN UNITS OF RM = 2.90000 ANGSTROMS 0 MXLAM = 9 NPOTL = 9 0======================================================================================================================== 0 REVIEW OF REQUESTED PRESSURE BROADENING CALCULATION. 0 ****** THIS IS OFF-DIAGONAL VERSION (DEC 88) ****** 0 PRESSURE-BROADENING LINE-SHAPE CALCULATION REQUESTED FOR 1 LINES. 0 LINE LEV(A) LEV(B) LEV(A1) LEV(B1) 1 1 2 1 2 0 LEVELS 1 (JA = 0 ), 2 (JB = 1 ) **TO** LEVELS 1 (JA1 = 0 ), 2 (JB1 = 1 ) WILL BE PROCESSED FOR DIPOLE RADIATION. AT RELATIVE K.E. = 300.000000000 (1/CM) WITH 1-TH AND 2-TH ENERGY VALUES RESPECTIVELY. 0 0 MODIFIED ENERGY LIST NOW CONTAINS 2 VALUES, ENERGY( 1) = 337.163770000 ENERGY( 2) = 300.000000000 0 LINE-SHAPE TABLES HAVE BEEN MODIFIED ACCORDINGLY. *** *** IN-CORE DA SIMULATION ROUTINE HAS CONTROL. *** *** DA FILE WILL NOT BE USED. *** *** NUMBER OF SIMULATED RECORDS = 20000 0======================================================================================================================== 0 STATE-TO-STATE INTEGRAL CROSS-SECTIONS WILL BE COMPUTED BUT NOT STORED ON DISK 0======================================================================================================================== 0 INITIALIZATION DONE. TIME WAS .02 CPU SECS. 158 WORDS OF STORAGE USED. 1============================= TEST ITYPE=26, H2O-HE / POTL PROJECTED VIA VRTP (2 OF 5) ============================= 0 ANGULAR MOMENTUM JTOT = 10 **************************** 0 FOR JTOT = 10. 1 ENERGY( 1) = 337.16, MAX CHANGE IN DIAG/OFF-DIAG SIG = .1412D+01 .2132D+00 TIME = 0 FOR JTOT = 10. 1 ENERGY( 2) = 300.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .1327D+01 .2439D+00 TIME = 0 FOR JTOT = 10. 2 ENERGY( 1) = 337.16, MAX CHANGE IN DIAG/OFF-DIAG SIG = .2171D+01 .3455D+00 TIME = 0 FOR JTOT = 10. 2 ENERGY( 2) = 300.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .1105D+01 .4110D+00 TIME = 0 FOR JTOT = 10. 3 ENERGY( 1) = 337.16, MAX CHANGE IN DIAG/OFF-DIAG SIG = .1544D+01 .3420D+00 TIME = 0 FOR JTOT = 10. 3 ENERGY( 2) = 300.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .2037D+01 .3773D+00 TIME = 0 ACCUMULATED PRESSURE-BROADENING CROSS SECTIONS (IN ANG**2) ARE 0 LINE LEV(A) LEV(B) LEV(A1) LEV(B1) TYPE EREL(1/CM) RE(S) IM(S) 1 1 2 1 2 DIPOLE 300.000000000 .695622D+00 -.420522D-01 1TEST ITYPE=26, H2O-HE / POTL PROJECTED VIA VRTP (2 OF 5) ENERGY JTOTL JSTEP JTOTU F I SIG(F,I) 337.163770 10 1 10 1 1 .141199E+01 337.163770 10 1 10 2 1 .189071E+00 337.163770 10 1 10 3 1 .213203E+00 337.163770 10 1 10 5 1 .184433E+00 337.163770 10 1 10 1 2 .708309E-01 337.163770 10 1 10 2 2 .283165E+00 337.163770 10 1 10 3 2 .218497E+00 337.163770 10 1 10 4 2 .177821E+00 337.163770 10 1 10 5 2 .201274E+00 337.163770 10 1 10 1 3 .538393E-01 337.163770 10 1 10 2 3 .147284E+00 337.163770 10 1 10 3 3 .888494E+00 337.163770 10 1 10 4 3 .386362E+00 337.163770 10 1 10 5 3 .114862E+00 337.163770 10 1 10 2 4 .132279E+00 337.163770 10 1 10 3 4 .426380E+00 337.163770 10 1 10 4 4 .195322E+01 337.163770 10 1 10 5 4 .359323E+00 337.163770 10 1 10 1 5 .619951E-01 337.163770 10 1 10 2 5 .180595E+00 337.163770 10 1 10 3 5 .152893E+00 337.163770 10 1 10 4 5 .433406E+00 337.163770 10 1 10 5 5 .442719E+01 300.000000 10 1 10 1 1 .161646E+00 300.000000 10 1 10 2 1 .219845E+00 300.000000 10 1 10 3 1 .243949E+00 300.000000 10 1 10 5 1 .196274E+00 300.000000 10 1 10 1 2 .836433E-01 300.000000 10 1 10 2 2 .130924E+01 300.000000 10 1 10 3 2 .235791E+00 300.000000 10 1 10 4 2 .219265E+00 300.000000 10 1 10 5 2 .213592E+00 300.000000 10 1 10 1 3 .636752E-01 300.000000 10 1 10 2 3 .161765E+00 300.000000 10 1 10 3 3 .313472E+01 300.000000 10 1 10 4 3 .446887E+00 300.000000 10 1 10 5 3 .110488E+00 300.000000 10 1 10 2 4 .168835E+00 300.000000 10 1 10 3 4 .501573E+00 300.000000 10 1 10 4 4 .385469E+01 300.000000 10 1 10 5 4 .380556E+00 300.000000 10 1 10 1 5 .720506E-01 300.000000 10 1 10 2 5 .206085E+00 300.000000 10 1 10 3 5 .155389E+00 300.000000 10 1 10 4 5 .476856E+00 300.000000 10 1 10 5 5 .243321E+01 1============================= TEST ITYPE=26, H2O-HE / POTL PROJECTED VIA VRTP (2 OF 5) ============================= 0 ACCUMULATED PRESSURE-BROADENING CROSS SECTIONS (IN ANG**2) ARE 0 LINE LEV(A) LEV(B) LEV(A1) LEV(B1) TYPE EREL(1/CM) RE(S) IM(S) 1 1 2 1 2 DIPOLE 300.000000000 .695622D+00 -.420522D-01 *** IN-CORE DA SIMULATOR USED 6 OF THE 20000 ALLOCATED RECORDS 0 0 ----MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT---- | | | COUPLED CHANNEL MOLECULAR SCATTERING PROGRAM OF J. M. HUTSON AND S. GREEN, VERSION 12 (NOV 93) | | | | THIS RUN USED 5.96 CPU SECS AND 1155 OF THE ALLOCATED 250000 WORDS OF STORAGE | | | ----MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT---- ----MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT---- | | | COUPLED CHANNEL MOLECULAR SCATTERING PROGRAM OF J. M. HUTSON AND S. GREEN | | VERSION 1 BY S. GREEN (NOV 1973); THIS IS VERSION 12 (NOV 93) | | | | RUN ON 23 May 1994 AT 16:54:29 | | | ----MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT---- PUBLICATIONS RESULTING FROM THE USE OF THIS PROGRAM SHOULD REFER TO J. M. HUTSON AND S. GREEN, MOLSCAT COMPUTER CODE, VERSION 12 (1993) DISTRIBUTED BY COLLABORATIVE COMPUTATIONAL PROJECT NO. 6 OF THE SCIENCE AND ENGINEERING RESEARCH COUNCIL (UK) 0 /INPUT/ DATA ARE -- 0 RUN LABEL = TEST ITYPE= 6, H2O-HE / MODEL POTL / (3 OF 5) 0 SCRATCH CORE STORAGE ALLOCATION IS 250000(8-BYTE) WORDS ( 1953.12 KBYTES) 2 INTEGER(S) CAN BE STORED IN EACH WORD. 0 INTEGRATOR REQUESTED BY INPUT VALUE INTFLG = 7 0 COUPLED EQUATIONS SOLVED BY QUASIADIABATIC MODIFIED LOG DERIVATIVE METHOD OF MANOLOPOULOS 0 INTEGRATION PARAMETERS ARE RMIN = .50 STEPS = 6.0 RMAX = 5.00 0 IRXSET = 1 OPTION. RMAX ADJUSTED AUTOMATICALLY FOR EACH NEW JTOT,MVAL 0 IRMSET = 8 OPTION. RMIN CHOSEN AUTOMATICALLY FOR EACH NEW JTOT 0 ENERGY-INDEPENDENT MATRICES WILL BE SAVED TEMPORARILY ON UNIT 1 0 REDUCED MASS FOR COLLISION = 3.270000000 A.M.U. 0 CONTROL DATA FOR TOTAL ANGULAR MOMENTUM IS JTOT FROM 10 TO 11 IN STEPS OF 1 0 INPUT ENERGY VALUES ASSUMED TO BE IN UNITS OF 1/CM BY DEFAULT. 0 CONTROL DATA FOR TOTAL ENERGIES. CALCULATIONS WILL BE PERFORMED FOR 1 VALUES ENERGY NO. 1 = 300.000000000 (1/CM) = .037195273076 E.V. 0 THESE ENERGY VALUES WILL BE USED AS RELATIVE (CENTER OF MASS) VALUES AND LIST MAY BE MODIFIED ACCORDINGLY. 0 PRINT LEVEL (PRNTLV) = 1 OTHER PRINT CONTROLS ISIGPR = 1 ITHROW = 0 0======================================================================================================================== 0 /BASIS/ DATA ARE -- 0 INPUT ENERGY VALUES ASSUMED TO BE IN UNITS OF 1/CM BY DEFAULT. 0 COLLISION TYPE IS ASYMMETRIC TOP - ATOM 0 ILLEGAL UNIT = 0 SPECIFIED FOR IASYMU, DEFAULTED TO 5 0 ASYMMETRIC TOP BASIS WILL BE INPUT FROM UNIT IASYMU = 5 5 LEVELS SPECIFIED BY NLEVEL. 0 INPUT LEVEL 1 J, TAU = 0 1 ENERGY = .00000 = .00000 (1/CM) INPUT COEFFICIENTS ARE 1.000000( 0) 0 INPUT LEVEL 2 J, TAU = 1 2 ENERGY = 37.16377 = 37.16377 (1/CM) INPUT COEFFICIENTS ARE .000000( -1) 1.000000( 0) .000000( 1) 0 INPUT LEVEL 3 J, TAU = 2 1 ENERGY = 70.13107 = 70.13107 (1/CM) INPUT COEFFICIENTS ARE -.557980( -2) .000000( -1) .614260( 0) .000000( 1) -.557980( 2) 0 INPUT LEVEL 4 J, TAU = 2 3 ENERGY = 95.19337 = 95.19337 (1/CM) INPUT COEFFICIENTS ARE -.707107( -2) .000000( -1) .000000( 0) .000000( 1) .707107( 2) 0 INPUT LEVEL 5 J, TAU = 2 5 ENERGY = 136.55365 = 136.55365 (1/CM) INPUT COEFFICIENTS ARE -.434348( -2) .000000( -1) -.789103( 0) .000000( 1) -.434348( 2) 0 CHECK6. INPUT FUNCTIONS WILL BE CHECKED FOR ORTHOGONALITY. 0 LEVEL ENERGY(1/CM) J TAU PRTY SIG INDX 1 .0000000 0 1 0 30 1 1 2 37.1637700 1 2 0 31 3 2 3 70.1310700 2 1 0 34 5 3 4 95.1933700 2 3 1 39 5 4 5 136.5536500 2 5 0 44 5 5 0======================================================================================================================== 0 STANDARD MOLSCAT POTENL ROUTINE CALLED FOR POTENTIAL. 0 /POTL/ DATA ARE -- 0 ANGULAR DEPENDENCE OF POTENTIAL EXPANDED IN TERMS OF NORMALISED SPHERICAL HARMONICS: (Y(LAM,MU) + (-)**MU Y(LAM,-MU)) / (1+DELTA(MU,0)) 0 INTERACTION POTENTIAL FOR SYMMETRY TYPE NUMBER 1 WHICH HAS LAMBDA = 0 ABS(MU)= 0 .16275480D+06 * EXP( -12.0000 * R ) -.20000000D+01 * R ** -6 0 INTERACTION POTENTIAL FOR SYMMETRY TYPE NUMBER 2 WHICH HAS LAMBDA = 1 ABS(MU)= 0 -.29296000D+05 * EXP( -12.0000 * R ) 0 INTERACTION POTENTIAL FOR SYMMETRY TYPE NUMBER 3 WHICH HAS LAMBDA = 2 ABS(MU)= 0 .13670000D+04 * EXP( -12.0000 * R ) 0 INTERACTION POTENTIAL FOR SYMMETRY TYPE NUMBER 4 WHICH HAS LAMBDA = 2 ABS(MU)= 2 .26041000D+05 * EXP( -12.0000 * R ) 0 INTERACTION POTENTIAL FOR SYMMETRY TYPE NUMBER 5 WHICH HAS LAMBDA = 3 ABS(MU)= 0 .19531000D+05 * EXP( -12.0000 * R ) 0 INTERACTION POTENTIAL FOR SYMMETRY TYPE NUMBER 6 WHICH HAS LAMBDA = 3 ABS(MU)= 2 -.26041000D+05 * EXP( -12.0000 * R ) 0 INTERACTION POTENTIAL FOR SYMMETRY TYPE NUMBER 7 WHICH HAS LAMBDA = 4 ABS(MU)= 0 -.97560000D+04 * EXP( -12.0000 * R ) 0 INTERACTION POTENTIAL FOR SYMMETRY TYPE NUMBER 8 WHICH HAS LAMBDA = 4 ABS(MU)= 2 .81380000D+04 * EXP( -12.0000 * R ) 0 INTERACTION POTENTIAL FOR SYMMETRY TYPE NUMBER 9 WHICH HAS LAMBDA = 4 ABS(MU)= 4 .65100000D+04 * EXP( -12.0000 * R ) 0 NUMBER OF UNIQUE POWERS = 1 POWER 1 = -6 0 ENERGY IN UNITS OF EPSILON = 130.00000 CM-1 R IN UNITS OF RM = 2.90000 ANGSTROMS 0 MXLAM = 9 NPOTL = 9 0======================================================================================================================== 0 REVIEW OF REQUESTED PRESSURE BROADENING CALCULATION. 0 ****** THIS IS OFF-DIAGONAL VERSION (DEC 88) ****** 0 PRESSURE-BROADENING LINE-SHAPE CALCULATION REQUESTED FOR 1 LINES. 0 LINE LEV(A) LEV(B) LEV(A1) LEV(B1) 1 1 2 1 2 0 LEVELS 1 (JA = 0 ), 2 (JB = 1 ) **TO** LEVELS 1 (JA1 = 0 ), 2 (JB1 = 1 ) WILL BE PROCESSED FOR DIPOLE RADIATION. AT RELATIVE K.E. = 300.000000000 (1/CM) WITH 1-TH AND 2-TH ENERGY VALUES RESPECTIVELY. 0 0 MODIFIED ENERGY LIST NOW CONTAINS 2 VALUES, ENERGY( 1) = 337.163770000 ENERGY( 2) = 300.000000000 0 LINE-SHAPE TABLES HAVE BEEN MODIFIED ACCORDINGLY. *** *** IN-CORE DA SIMULATION ROUTINE HAS CONTROL. *** *** DA FILE WILL NOT BE USED. *** *** NUMBER OF SIMULATED RECORDS = 20000 0======================================================================================================================== 0 STATE-TO-STATE INTEGRAL CROSS-SECTIONS WILL BE COMPUTED BUT NOT STORED ON DISK 0======================================================================================================================== 0 INITIALIZATION DONE. TIME WAS .01 CPU SECS. 158 WORDS OF STORAGE USED. 1============================= TES TEST ITYPE= 6, H2O-HE / MODEL POTL / (3 OF 5) F 5) ============================= 0 ANGULAR MOMENTUM JTOT = 10 **************************** 0 FOR JTOT = 10. 1 ENERGY( 1) = 337.16, MAX CHANGE IN DIAG/OFF-DIAG SIG = .1379D+01 .2180D+00 TIME = 0 FOR JTOT = 10. 1 ENERGY( 2) = 300.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .1321D+01 .2531D+00 TIME = 0 FOR JTOT = 10. 2 ENERGY( 1) = 337.16, MAX CHANGE IN DIAG/OFF-DIAG SIG = .1454D+01 .2154D+00 TIME = 0 FOR JTOT = 10. 2 ENERGY( 2) = 300.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .2238D+01 .2505D+00 TIME = 0 ACCUMULATED PRESSURE-BROADENING CROSS SECTIONS (IN ANG**2) ARE 0 LINE LEV(A) LEV(B) LEV(A1) LEV(B1) TYPE EREL(1/CM) RE(S) IM(S) 1 1 2 1 2 DIPOLE 300.000000000 .212703D+00 .131159D-01 0 ANGULAR MOMENTUM JTOT = 11 **************************** 0 FOR JTOT = 11. 1 ENERGY( 1) = 337.16, MAX CHANGE IN DIAG/OFF-DIAG SIG = .1286D+01 .2351D+00 TIME = 0 FOR JTOT = 11. 1 ENERGY( 2) = 300.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .1378D+01 .2682D+00 TIME = 0 FOR JTOT = 11. 2 ENERGY( 1) = 337.16, MAX CHANGE IN DIAG/OFF-DIAG SIG = .1777D+01 .2353D+00 TIME = 0 FOR JTOT = 11. 2 ENERGY( 2) = 300.00, MAX CHANGE IN DIAG/OFF-DIAG SIG = .2378D+01 .2727D+00 TIME = 0 ACCUMULATED PRESSURE-BROADENING CROSS SECTIONS (IN ANG**2) ARE 0 LINE LEV(A) LEV(B) LEV(A1) LEV(B1) TYPE EREL(1/CM) RE(S) IM(S) 1 1 2 1 2 DIPOLE 300.000000000 .971336D+00 -.302656D-01 1 TEST ITYPE= 6, H2O-HE / MODEL POTL / (3 OF 5) ENERGY JTOTL JSTEP JTOTU F I SIG(F,I) 337.163770 10 1 11 1 1 .161088E+01 337.163770 10 1 11 2 1 .439472E+00 337.163770 10 1 11 3 1 .444230E+00 337.163770 10 1 11 4 1 .263113E-02 337.163770 10 1 11 5 1 .391911E+00 337.163770 10 1 11 1 2 .164638E+00 337.163770 10 1 11 2 2 .276233E+01 337.163770 10 1 11 3 2 .444860E+00 337.163770 10 1 11 4 2 .419944E+00 337.163770 10 1 11 5 2 .410406E+00 337.163770 10 1 11 1 3 .112180E+00 337.163770 10 1 11 2 3 .299869E+00 337.163770 10 1 11 3 3 .439671E+01 337.163770 10 1 11 4 3 .816168E+00 337.163770 10 1 11 5 3 .204812E+00 337.163770 10 1 11 1 4 .733247E-03 337.163770 10 1 11 2 4 .312393E+00 337.163770 10 1 11 3 4 .900703E+00 337.163770 10 1 11 4 4 .408464E+01 337.163770 10 1 11 5 4 .700627E+00 337.163770 10 1 11 1 5 .131736E+00 337.163770 10 1 11 2 5 .368242E+00 337.163770 10 1 11 3 5 .272626E+00 337.163770 10 1 11 4 5 .845077E+00 337.163770 10 1 11 5 5 .516851E+01 300.000000 10 1 11 1 1 .158130E+01 300.000000 10 1 11 2 1 .510958E+00 300.000000 10 1 11 3 1 .499718E+00 300.000000 10 1 11 4 1 .306253E-02 300.000000 10 1 11 5 1 .408799E+00 300.000000 10 1 11 1 2 .194402E+00 300.000000 10 1 11 2 2 .432859E+01 300.000000 10 1 11 3 2 .478854E+00 300.000000 10 1 11 4 2 .504849E+00 300.000000 10 1 11 5 2 .424063E+00 300.000000 10 1 11 1 3 .130436E+00 300.000000 10 1 11 2 3 .328518E+00 300.000000 10 1 11 3 3 .509331E+01 300.000000 10 1 11 4 3 .924163E+00 300.000000 10 1 11 5 3 .191802E+00 300.000000 10 1 11 1 4 .897195E-03 300.000000 10 1 11 2 4 .388735E+00 300.000000 10 1 11 3 4 .103725E+01 300.000000 10 1 11 4 4 .459193E+01 300.000000 10 1 11 5 4 .731275E+00 300.000000 10 1 11 1 5 .150067E+00 300.000000 10 1 11 2 5 .409158E+00 300.000000 10 1 11 3 5 .269747E+00 300.000000 10 1 11 4 5 .916324E+00 300.000000 10 1 11 5 5 .686416E+01 1============================= TES TEST ITYPE= 6, H2O-HE / MODEL POTL / (3 OF 5) F 5) ============================= 0 ACCUMULATED PRESSURE-BROADENING CROSS SECTIONS (IN ANG**2) ARE 0 LINE LEV(A) LEV(B) LEV(A1) LEV(B1) TYPE EREL(1/CM) RE(S) IM(S) 1 1 2 1 2 DIPOLE 300.000000000 .971336D+00 -.302656D-01 *** IN-CORE DA SIMULATOR USED 18 OF THE 20000 ALLOCATED RECORDS 0 0 ----MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT---- | | | COUPLED CHANNEL MOLECULAR SCATTERING PROGRAM OF J. M. HUTSON AND S. GREEN, VERSION 12 (NOV 93) | | | | THIS RUN USED 4.15 CPU SECS AND 2343 OF THE ALLOCATED 250000 WORDS OF STORAGE | | | ----MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT---- ----MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT---- | | | COUPLED CHANNEL MOLECULAR SCATTERING PROGRAM OF J. M. HUTSON AND S. GREEN | | VERSION 1 BY S. GREEN (NOV 1973); THIS IS VERSION 12 (NOV 93) | | | | RUN ON 23 May 1994 AT 16:54:39 | | | ----MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT---- PUBLICATIONS RESULTING FROM THE USE OF THIS PROGRAM SHOULD REFER TO J. M. HUTSON AND S. GREEN, MOLSCAT COMPUTER CODE, VERSION 12 (1993) DISTRIBUTED BY COLLABORATIVE COMPUTATIONAL PROJECT NO. 6 OF THE SCIENCE AND ENGINEERING RESEARCH COUNCIL (UK) 0 /INPUT/ DATA ARE -- 0 RUN LABEL = IOS TEST / H2O-HE / MODEL POTL STD EXPANSION / (4 OF 5) 0 SCRATCH CORE STORAGE ALLOCATION IS 250000(8-BYTE) WORDS ( 1953.12 KBYTES) 2 INTEGER(S) CAN BE STORED IN EACH WORD. 0 INTEGRATOR REQUESTED BY INPUT VALUE INTFLG = -1 0 EQUATIONS SOLVED BY WKB APPROXIMATION WITH GAUSS-MEHLER INTEGRATION. SEE R. T PACK, JCP 60, 633 (1974). 0 NOTE THAT THIS IS IMPLEMENTED ONLY FOR ONE CHANNEL CASES, E.G., IOS CALCULATIONS. 0 INTEGRATION PARAMETERS ARE RMIN = .5000D+00 STEST = .2000D-02 NGMP = 18 ( 1) 22 0 IRXSET = 1 OPTION. RMAX ADJUSTED AUTOMATICALLY FOR EACH NEW JTOT,MVAL 0 REDUCED MASS FOR COLLISION = 3.270000000 A.M.U. 0 CONTROL DATA FOR TOTAL ANGULAR MOMENTUM IS JTOT FROM 10 TO 10 IN STEPS OF 1 0 INPUT ENERGY VALUES ASSUMED TO BE IN UNITS OF 1/CM BY DEFAULT. 0 CONTROL DATA FOR TOTAL ENERGIES. CALCULATIONS WILL BE PERFORMED FOR 1 VALUES ENERGY NO. 1 = 300.000000000 (1/CM) = .037195273076 E.V. 0 PRINT LEVEL (PRNTLV) = 3 OTHER PRINT CONTROLS ISIGPR = 1 ITHROW = 0 0======================================================================================================================== 0 /BASIS/ DATA ARE -- 0 ******************* ****** I O S ****** ******************* 0 PROCESSED BY IOSBIN ROUTINE (FEB/MAY 92). MODIFIED/NEW ITYPE 102/103. 0 INPUT ITYPE = 106 0 ILLEGAL UNIT = 0 SPECIFIED FOR IASYMU, CHANGED TO 5 0 ASYMMETRIC TOP BASIS WILL BE INPUT FROM UNIT IASYMU = 5 0 NUMBER OF REQUESTED LEVELS, NLEVEL = 5 0 INPUT LEVEL 1 J, TAU = 0 1 INPUT COEFFICIENTS ARE 1.000000( 0) 0 INPUT LEVEL 2 J, TAU = 1 2 INPUT COEFFICIENTS ARE .000000( -1) 1.000000( 0) .000000( 1) 0 INPUT LEVEL 3 J, TAU = 2 1 INPUT COEFFICIENTS ARE -.557980( -2) .000000( -1) .614260( 0) .000000( 1) -.557980( 2) 0 INPUT LEVEL 4 J, TAU = 2 3 INPUT COEFFICIENTS ARE -.707107( -2) .000000( -1) .000000( 0) .000000( 1) .707107( 2) 0 INPUT LEVEL 5 J, TAU = 2 5 INPUT COEFFICIENTS ARE -.434348( -2) .000000( -1) -.789103( 0) .000000( 1) -.434348( 2) 0 CHCK6I. INPUT FUNCTIONS WILL BE CHECKED FOR ORTHOGONALITY. 0======================================================================================================================== 0 STANDARD MOLSCAT POTENL ROUTINE CALLED FOR POTENTIAL. 0 /POTL/ DATA ARE -- 0 ANGULAR DEPENDENCE OF POTENTIAL EXPANDED IN TERMS OF NORMALISED SPHERICAL HARMONICS: (Y(LAM,MU) + (-)**MU Y(LAM,-MU)) / (1+DELTA(MU,0)) 0 INTERACTION POTENTIAL FOR SYMMETRY TYPE NUMBER 1 WHICH HAS LAMBDA = 0 ABS(MU)= 0 .16275480D+06 * EXP( -12.0000 * R ) -.20000000D+01 * R ** -6 0 INTERACTION POTENTIAL FOR SYMMETRY TYPE NUMBER 2 WHICH HAS LAMBDA = 1 ABS(MU)= 0 -.29296000D+05 * EXP( -12.0000 * R ) 0 INTERACTION POTENTIAL FOR SYMMETRY TYPE NUMBER 3 WHICH HAS LAMBDA = 2 ABS(MU)= 0 .13670000D+04 * EXP( -12.0000 * R ) 0 INTERACTION POTENTIAL FOR SYMMETRY TYPE NUMBER 4 WHICH HAS LAMBDA = 2 ABS(MU)= 2 .26041000D+05 * EXP( -12.0000 * R ) 0 INTERACTION POTENTIAL FOR SYMMETRY TYPE NUMBER 5 WHICH HAS LAMBDA = 3 ABS(MU)= 0 .19531000D+05 * EXP( -12.0000 * R ) 0 INTERACTION POTENTIAL FOR SYMMETRY TYPE NUMBER 6 WHICH HAS LAMBDA = 3 ABS(MU)= 2 -.26041000D+05 * EXP( -12.0000 * R ) 0 INTERACTION POTENTIAL FOR SYMMETRY TYPE NUMBER 7 WHICH HAS LAMBDA = 4 ABS(MU)= 0 -.97560000D+04 * EXP( -12.0000 * R ) 0 INTERACTION POTENTIAL FOR SYMMETRY TYPE NUMBER 8 WHICH HAS LAMBDA = 4 ABS(MU)= 2 .81380000D+04 * EXP( -12.0000 * R ) 0 INTERACTION POTENTIAL FOR SYMMETRY TYPE NUMBER 9 WHICH HAS LAMBDA = 4 ABS(MU)= 4 .65100000D+04 * EXP( -12.0000 * R ) 0 NUMBER OF UNIQUE POWERS = 1 POWER 1 = -6 0 ENERGY IN UNITS OF EPSILON = 130.00000 CM-1 R IN UNITS OF RM = 2.90000 ANGSTROMS 0 MXLAM = 9 NPOTL = 9 0======================================================================================================================== 0 IOSDRV ENTERED. SET-UP FOR INFINITE ORDER SUDDEN CALCULATION. 0 * * * NOTE. * * * NOTE. USE WILL BE MADE OF 2-FOLD SYMMETRY ABOUT Z-AXIS. * * * NOTE. 0 * * * NOTE. IPHIFL (PHI INTEGRATION FLAG) = 0 0 * * * NOTE. NGL = 9 TAKEN FROM &BASIS IOSNGP(1) = 9 0 * * * NOTE. NGM SET FROM &BASIS IOSNGP(2) = 3 0 THETA INTEGRATION DONE BY 9-POINT GAUSSIAN QUADRATURE. POINTS/WEIGHTS ARE -.968160 .081274 -.836031 .180648 -.613371 .260611 -.324253 .312347 .000000 .330239 .324253 .312347 .613371 .260611 .836031 .180648 .968160 .081274 0 PHI INTEGRATION DONE BY 3-POINT GAUSS-MEHLER CHEBYSCHEV) QUADRATURE. POINTS/WEIGHTS ARE .261799 .523599 .785398 .523599 1.308997 .523599 0 ABOVE WEIGHTS MULTIPLIED BY SYMMETRY FACTOR = .40000000D+01 0 LMAX TAKEN FROM &INPUT LMAX = 6 0 MMAX TAKEN FROM &INPUT MMAX = 2 0 STORAGE ALLOCATED FOR NVC (NO. VIB. CHANNELS) = 1 NGPT (NO. GAUSS PTS.) = 27 LMAX (NO. LEGENDRE COEFFS.) = 12 MXXXXL (NO. SYMMETRIES IN POTL) = 9 NQL (NO. QLT) = 22 NIXQL (NO. INDICES IN IXQL) = 3 NEXT LOCATION = 805 0 SPHERICAL HARMONIC SYMMETRIES FOR EXPANDING S-MATRIX ARE AS FOLLOWS 0 INDX L M 1 0 0 2 1 0 3 2 0 4 2 2 5 3 0 6 3 2 7 4 0 8 4 2 9 5 0 10 5 2 11 6 0 12 6 2 0 BELOW ARE INDICES TO SYMMETRIES IN QLT 0 IN QLT LM1 L M LM2 L M CODE 1 1 0 0 1 0 0 0 2 2 1 0 2 1 0 0 3 3 2 0 3 2 0 0 4 4 2 2 3 2 0 1 5 4 2 2 3 2 0 2 6 4 2 2 4 2 2 0 7 5 3 0 5 3 0 0 8 6 3 2 5 3 0 1 9 6 3 2 5 3 0 2 10 6 3 2 6 3 2 0 11 7 4 0 7 4 0 0 12 8 4 2 7 4 0 1 13 8 4 2 7 4 0 2 14 8 4 2 8 4 2 0 15 9 5 0 9 5 0 0 16 10 5 2 9 5 0 1 17 10 5 2 9 5 0 2 18 10 5 2 10 5 2 0 19 11 6 0 11 6 0 0 20 12 6 2 11 6 0 1 21 12 6 2 11 6 0 2 22 12 6 2 12 6 2 0 0 TIME TO SET UP CALCULATION WAS .02 SECONDS. EXIT IOSDRV 0======================================================================================================================== 1 IOSCLC (MAY 92). ENERGY( 1) = 300.0000 (1/CM). 0 ***** PARTIAL WAVE = 10 FOR ENERGY( 1) = 300.0000 ***** 1 ***** ***** ***** END OF CALCULATION FOR ENERGY = 300.0000 (1/CM) ***** ***** ***** PARTIAL WAVES 10 ( 1 ) 10 0 ***** ***** ***** TIME WAS .09 SEC. 0 ***** ***** STORAGE SO FAR USED 815 OF THE 250000 AVAILABLE WORDS. 0 FOR ORIENTATION 1 SIG( 1, 1) = 2.7605E+00 0 FOR ORIENTATION 2 SIG( 1, 1) = 1.1128E+00 0 FOR ORIENTATION 3 SIG( 1, 1) = 1.8801E-02 0 FOR ORIENTATION 4 SIG( 1, 1) = 2.8548E+00 0 FOR ORIENTATION 5 SIG( 1, 1) = 4.2205E+00 0 FOR ORIENTATION 6 SIG( 1, 1) = 2.8230E-01 0 FOR ORIENTATION 7 SIG( 1, 1) = 6.7890E-01 0 FOR ORIENTATION 8 SIG( 1, 1) = 4.5334E+00 0 FOR ORIENTATION 9 SIG( 1, 1) = 1.5066E+00 0 FOR ORIENTATION 10 SIG( 1, 1) = 1.8889E+00 0 FOR ORIENTATION 11 SIG( 1, 1) = 3.4713E+00 0 FOR ORIENTATION 12 SIG( 1, 1) = 1.8903E+00 0 FOR ORIENTATION 13 SIG( 1, 1) = 4.4264E+00 0 FOR ORIENTATION 14 SIG( 1, 1) = 1.4683E-06 0 FOR ORIENTATION 15 SIG( 1, 1) = 7.7507E-01 0 FOR ORIENTATION 16 SIG( 1, 1) = 1.0489E-01 0 FOR ORIENTATION 17 SIG( 1, 1) = 1.9176E+00 0 FOR ORIENTATION 18 SIG( 1, 1) = 1.2010E-02 0 FOR ORIENTATION 19 SIG( 1, 1) = 1.5012E-01 0 FOR ORIENTATION 20 SIG( 1, 1) = 4.8372E-01 0 FOR ORIENTATION 21 SIG( 1, 1) = 1.5994E-01 0 FOR ORIENTATION 22 SIG( 1, 1) = 4.9627E-02 0 FOR ORIENTATION 23 SIG( 1, 1) = 5.3770E-02 0 FOR ORIENTATION 24 SIG( 1, 1) = 2.7737E-01 0 FOR ORIENTATION 25 SIG( 1, 1) = 1.8464E-01 0 FOR ORIENTATION 26 SIG( 1, 1) = 1.8903E-01 0 FOR ORIENTATION 27 SIG( 1, 1) = 2.0420E-01 0 AVERAGE OVER ORIENTATIONS SIG( 1, 1) = 1.3895E+00 1 STATE-TO-STATE CROSS SECTIONS (IN ANG**2) FOR KINETIC ENERGY = 300.0000 (1/CM). 0 PROCESSED BY IOSOUT (FEB 92). 0 0 ACCUMULATED Q(L,M1,M2) ARE AS FOLLOWS QLS( 0 0 0) = -9.27341E-01 QLT( 0 0 0) = 4.62152E-01 QLT( 1 0 0) = 1.59313E-01 QLT( 2 0 0) = 4.71585E-02 REAL QLT( 2 2 0) = 9.15987E-04 IMAG QLT( 2 2 0) = -2.94655E-02 QLT( 2 2 2) = 1.84284E-02 QLT( 3 0 0) = 2.40335E-02 REAL QLT( 3 2 0) = -2.29883E-04 IMAG QLT( 3 2 0) = -4.98996E-03 QLT( 3 2 2) = 1.03824E-03 QLT( 4 0 0) = 3.49569E-02 REAL QLT( 4 2 0) = -2.23361E-02 IMAG QLT( 4 2 0) = 1.24838E-02 QLT( 4 2 2) = 1.87301E-02 QLT( 5 0 0) = 8.71275E-03 REAL QLT( 5 2 0) = 3.03670E-03 IMAG QLT( 5 2 0) = -6.03712E-03 QLT( 5 2 2) = 5.24156E-03 QLT( 6 0 0) = 2.70624E-03 REAL QLT( 6 2 0) = -8.84739E-03 IMAG QLT( 6 2 0) = 5.34253E-04 QLT( 6 2 2) = 2.90299E-02 0 INITIAL LEVEL = 1 J, TAU, PARITY = 0 1 0 1 4.6215E-01 2 1.5931E-01 3 3.9488E-02 4 0.0000E+00 5 4.4527E-02 0 INITIAL LEVEL = 2 J, TAU, PARITY = 1 2 0 1 5.3104E-02 2 4.8102E-01 3 4.4369E-02 4 2.4571E-02 5 7.2634E-02 0 INITIAL LEVEL = 3 J, TAU, PARITY = 2 1 0 1 7.8976E-03 2 2.6622E-02 3 4.8462E-01* 4 6.7534E-02 5 1.6526E-02* 0 INITIAL LEVEL = 4 J, TAU, PARITY = 2 3 1 1 0.0000E+00 2 1.4743E-02 3 6.7534E-02 4 4.7590E-01* 5 4.1134E-02 0 INITIAL LEVEL = 5 J, TAU, PARITY = 2 5 0 1 8.9055E-03 2 4.3580E-02 3 1.6526E-02* 4 4.1134E-02 5 4.7383E-01* 0 ***** NOTE. FOR CROSS SECTIONS MARKED WITH A STAR, SOME CONTRIBUTING Q(L) ARE NOT AVAILABLE. 0 0 ----MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT---- | | | COUPLED CHANNEL MOLECULAR SCATTERING PROGRAM OF J. M. HUTSON AND S. GREEN, VERSION 12 (NOV 93) | | | | THIS RUN USED .21 CPU SECS AND 815 OF THE ALLOCATED 250000 WORDS OF STORAGE | | | ----MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT---- ----MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT---- | | | COUPLED CHANNEL MOLECULAR SCATTERING PROGRAM OF J. M. HUTSON AND S. GREEN | | VERSION 1 BY S. GREEN (NOV 1973); THIS IS VERSION 12 (NOV 93) | | | | RUN ON 23 May 1994 AT 16:54:40 | | | ----MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT---- PUBLICATIONS RESULTING FROM THE USE OF THIS PROGRAM SHOULD REFER TO J. M. HUTSON AND S. GREEN, MOLSCAT COMPUTER CODE, VERSION 12 (1993) DISTRIBUTED BY COLLABORATIVE COMPUTATIONAL PROJECT NO. 6 OF THE SCIENCE AND ENGINEERING RESEARCH COUNCIL (UK) 0 /INPUT/ DATA ARE -- 0 RUN LABEL = IOS TEST / H2O-HE (MODEL POTL) VIA VRTP ROUTINE / (5 OF 5) 0 SCRATCH CORE STORAGE ALLOCATION IS 250000(8-BYTE) WORDS ( 1953.12 KBYTES) 2 INTEGER(S) CAN BE STORED IN EACH WORD. 0 INTEGRATOR REQUESTED BY INPUT VALUE INTFLG = -1 0 EQUATIONS SOLVED BY WKB APPROXIMATION WITH GAUSS-MEHLER INTEGRATION. SEE R. T PACK, JCP 60, 633 (1974). 0 NOTE THAT THIS IS IMPLEMENTED ONLY FOR ONE CHANNEL CASES, E.G., IOS CALCULATIONS. 0 INTEGRATION PARAMETERS ARE RMIN = .5000D+00 STEST = .2000D-02 NGMP = 18 ( 1) 22 0 IRXSET = 1 OPTION. RMAX ADJUSTED AUTOMATICALLY FOR EACH NEW JTOT,MVAL 0 REDUCED MASS FOR COLLISION = 3.270000000 A.M.U. 0 CONTROL DATA FOR TOTAL ANGULAR MOMENTUM IS JTOT FROM 10 TO 10 IN STEPS OF 1 0 INPUT ENERGY VALUES ASSUMED TO BE IN UNITS OF 1/CM BY DEFAULT. 0 CONTROL DATA FOR TOTAL ENERGIES. CALCULATIONS WILL BE PERFORMED FOR 1 VALUES ENERGY NO. 1 = 300.000000000 (1/CM) = .037195273076 E.V. 0 PRINT LEVEL (PRNTLV) = 3 OTHER PRINT CONTROLS ISIGPR = 1 ITHROW = 0 0======================================================================================================================== 0 /BASIS/ DATA ARE -- 0 ******************* ****** I O S ****** ******************* 0 PROCESSED BY IOSBIN ROUTINE (FEB/MAY 92). MODIFIED/NEW ITYPE 102/103. 0 INPUT ITYPE = 106 0 ILLEGAL UNIT = 0 SPECIFIED FOR IASYMU, CHANGED TO 5 0 ASYMMETRIC TOP BASIS WILL BE INPUT FROM UNIT IASYMU = 5 0 NUMBER OF REQUESTED LEVELS, NLEVEL = 5 0 INPUT LEVEL 1 J, TAU = 0 1 INPUT COEFFICIENTS ARE 1.000000( 0) 0 INPUT LEVEL 2 J, TAU = 1 2 INPUT COEFFICIENTS ARE .000000( -1) 1.000000( 0) .000000( 1) 0 INPUT LEVEL 3 J, TAU = 2 1 INPUT COEFFICIENTS ARE -.557980( -2) .000000( -1) .614260( 0) .000000( 1) -.557980( 2) 0 INPUT LEVEL 4 J, TAU = 2 3 INPUT COEFFICIENTS ARE -.707107( -2) .000000( -1) .000000( 0) .000000( 1) .707107( 2) 0 INPUT LEVEL 5 J, TAU = 2 5 INPUT COEFFICIENTS ARE -.434348( -2) .000000( -1) -.789103( 0) .000000( 1) -.434348( 2) 0 CHCK6I. INPUT FUNCTIONS WILL BE CHECKED FOR ORTHOGONALITY. 0======================================================================================================================== 0 STANDARD MOLSCAT POTENL ROUTINE CALLED FOR POTENTIAL. 0 /POTL/ DATA ARE -- 0 POTENTIAL IS **NOT** EXPANDED IN ANGULAR FUNCTIONS. 0 A SUITABLE VRTP ROUTINE MUST BE SUPPLIED. THIS IS A MOCK H2O-HE POTENTIAL FOR TESTING PURPOSE YOU MUST SUPPLY AN APPROPRIATE VRTP ROUTINE *** INITIALIZATION OF VRTP *** L M A 0 0 162754.800 1 0 -29296.000 2 0 1367.000 2 2 26041.000 3 0 19531.000 3 2 -26041.000 4 0 -9756.000 4 2 8138.000 4 4 6510.000 0 ENERGY IN UNITS OF EPSILON = 130.00000 CM-1 R IN UNITS OF RM = 2.90000 ANGSTROMS 0 MXLAM = 1 NPOTL = 1 0======================================================================================================================== 0 IOSDRV ENTERED. SET-UP FOR INFINITE ORDER SUDDEN CALCULATION. 0 * * * NOTE. IHOMO TAKEN FROM VRTP ROUTINE = 1 0 * * * NOTE. ICNSYM TAKEN FROM VRTP ROUTINE = 2 0 * * * NOTE. * * * NOTE. USE WILL BE MADE OF 2-FOLD SYMMETRY ABOUT Z-AXIS. * * * NOTE. 0 * * * NOTE. IPHIFL (PHI INTEGRATION FLAG) = 0 0 * * * NOTE. NGL = 9 TAKEN FROM &BASIS IOSNGP(1) = 9 0 * * * NOTE. NGM SET FROM &BASIS IOSNGP(2) = 3 0 THETA INTEGRATION DONE BY 9-POINT GAUSSIAN QUADRATURE. POINTS/WEIGHTS ARE -.968160 .081274 -.836031 .180648 -.613371 .260611 -.324253 .312347 .000000 .330239 .324253 .312347 .613371 .260611 .836031 .180648 .968160 .081274 0 PHI INTEGRATION DONE BY 3-POINT GAUSS-MEHLER CHEBYSCHEV) QUADRATURE. POINTS/WEIGHTS ARE .261799 .523599 .785398 .523599 1.308997 .523599 0 ABOVE WEIGHTS MULTIPLIED BY SYMMETRY FACTOR = .40000000D+01 0 LMAX TAKEN FROM &INPUT LMAX = 6 0 MMAX TAKEN FROM &INPUT MMAX = 2 0 STORAGE ALLOCATED FOR NVC (NO. VIB. CHANNELS) = 1 NGPT (NO. GAUSS PTS.) = 27 LMAX (NO. LEGENDRE COEFFS.) = 12 MXXXXL (NO. SYMMETRIES IN POTL) = 1 NQL (NO. QLT) = 22 NIXQL (NO. INDICES IN IXQL) = 3 NEXT LOCATION = 573 0 SPHERICAL HARMONIC SYMMETRIES FOR EXPANDING S-MATRIX ARE AS FOLLOWS 0 INDX L M 1 0 0 2 1 0 3 2 0 4 2 2 5 3 0 6 3 2 7 4 0 8 4 2 9 5 0 10 5 2 11 6 0 12 6 2 0 BELOW ARE INDICES TO SYMMETRIES IN QLT 0 IN QLT LM1 L M LM2 L M CODE 1 1 0 0 1 0 0 0 2 2 1 0 2 1 0 0 3 3 2 0 3 2 0 0 4 4 2 2 3 2 0 1 5 4 2 2 3 2 0 2 6 4 2 2 4 2 2 0 7 5 3 0 5 3 0 0 8 6 3 2 5 3 0 1 9 6 3 2 5 3 0 2 10 6 3 2 6 3 2 0 11 7 4 0 7 4 0 0 12 8 4 2 7 4 0 1 13 8 4 2 7 4 0 2 14 8 4 2 8 4 2 0 15 9 5 0 9 5 0 0 16 10 5 2 9 5 0 1 17 10 5 2 9 5 0 2 18 10 5 2 10 5 2 0 19 11 6 0 11 6 0 0 20 12 6 2 11 6 0 1 21 12 6 2 11 6 0 2 22 12 6 2 12 6 2 0 0 TIME TO SET UP CALCULATION WAS .03 SECONDS. EXIT IOSDRV 0======================================================================================================================== 1 IOSCLC (MAY 92). ENERGY( 1) = 300.0000 (1/CM). 0 ***** PARTIAL WAVE = 10 FOR ENERGY( 1) = 300.0000 ***** 1 ***** ***** ***** END OF CALCULATION FOR ENERGY = 300.0000 (1/CM) ***** ***** ***** PARTIAL WAVES 10 ( 1 ) 10 0 ***** ***** ***** TIME WAS .13 SEC. 0 ***** ***** STORAGE SO FAR USED 575 OF THE 250000 AVAILABLE WORDS. 0 FOR ORIENTATION 1 SIG( 1, 1) = 2.7605E+00 0 FOR ORIENTATION 2 SIG( 1, 1) = 1.1128E+00 0 FOR ORIENTATION 3 SIG( 1, 1) = 1.8801E-02 0 FOR ORIENTATION 4 SIG( 1, 1) = 2.8548E+00 0 FOR ORIENTATION 5 SIG( 1, 1) = 4.2205E+00 0 FOR ORIENTATION 6 SIG( 1, 1) = 2.8230E-01 0 FOR ORIENTATION 7 SIG( 1, 1) = 6.7890E-01 0 FOR ORIENTATION 8 SIG( 1, 1) = 4.5334E+00 0 FOR ORIENTATION 9 SIG( 1, 1) = 1.5066E+00 0 FOR ORIENTATION 10 SIG( 1, 1) = 1.8889E+00 0 FOR ORIENTATION 11 SIG( 1, 1) = 3.4713E+00 0 FOR ORIENTATION 12 SIG( 1, 1) = 1.8903E+00 0 FOR ORIENTATION 13 SIG( 1, 1) = 4.4264E+00 0 FOR ORIENTATION 14 SIG( 1, 1) = 1.4663E-06 0 FOR ORIENTATION 15 SIG( 1, 1) = 7.7507E-01 0 FOR ORIENTATION 16 SIG( 1, 1) = 1.0489E-01 0 FOR ORIENTATION 17 SIG( 1, 1) = 1.9176E+00 0 FOR ORIENTATION 18 SIG( 1, 1) = 1.2009E-02 0 FOR ORIENTATION 19 SIG( 1, 1) = 1.5012E-01 0 FOR ORIENTATION 20 SIG( 1, 1) = 4.8372E-01 0 FOR ORIENTATION 21 SIG( 1, 1) = 1.5995E-01 0 FOR ORIENTATION 22 SIG( 1, 1) = 4.9627E-02 0 FOR ORIENTATION 23 SIG( 1, 1) = 5.3771E-02 0 FOR ORIENTATION 24 SIG( 1, 1) = 2.7737E-01 0 FOR ORIENTATION 25 SIG( 1, 1) = 1.8464E-01 0 FOR ORIENTATION 26 SIG( 1, 1) = 1.8903E-01 0 FOR ORIENTATION 27 SIG( 1, 1) = 2.0420E-01 0 AVERAGE OVER ORIENTATIONS SIG( 1, 1) = 1.3895E+00 1 STATE-TO-STATE CROSS SECTIONS (IN ANG**2) FOR KINETIC ENERGY = 300.0000 (1/CM). 0 PROCESSED BY IOSOUT (FEB 92). 0 0 ACCUMULATED Q(L,M1,M2) ARE AS FOLLOWS QLS( 0 0 0) = -9.27341E-01 QLT( 0 0 0) = 4.62152E-01 QLT( 1 0 0) = 1.59313E-01 QLT( 2 0 0) = 4.71585E-02 REAL QLT( 2 2 0) = 9.15990E-04 IMAG QLT( 2 2 0) = -2.94655E-02 QLT( 2 2 2) = 1.84284E-02 QLT( 3 0 0) = 2.40334E-02 REAL QLT( 3 2 0) = -2.29878E-04 IMAG QLT( 3 2 0) = -4.98996E-03 QLT( 3 2 2) = 1.03824E-03 QLT( 4 0 0) = 3.49569E-02 REAL QLT( 4 2 0) = -2.23361E-02 IMAG QLT( 4 2 0) = 1.24838E-02 QLT( 4 2 2) = 1.87301E-02 QLT( 5 0 0) = 8.71275E-03 REAL QLT( 5 2 0) = 3.03670E-03 IMAG QLT( 5 2 0) = -6.03712E-03 QLT( 5 2 2) = 5.24156E-03 QLT( 6 0 0) = 2.70624E-03 REAL QLT( 6 2 0) = -8.84739E-03 IMAG QLT( 6 2 0) = 5.34251E-04 QLT( 6 2 2) = 2.90299E-02 0 INITIAL LEVEL = 1 J, TAU, PARITY = 0 1 0 1 4.6215E-01 2 1.5931E-01 3 3.9488E-02 4 0.0000E+00 5 4.4527E-02 0 INITIAL LEVEL = 2 J, TAU, PARITY = 1 2 0 1 5.3104E-02 2 4.8102E-01 3 4.4369E-02 4 2.4571E-02 5 7.2634E-02 0 INITIAL LEVEL = 3 J, TAU, PARITY = 2 1 0 1 7.8976E-03 2 2.6622E-02 3 4.8462E-01* 4 6.7534E-02 5 1.6526E-02* 0 INITIAL LEVEL = 4 J, TAU, PARITY = 2 3 1 1 0.0000E+00 2 1.4743E-02 3 6.7534E-02 4 4.7590E-01* 5 4.1134E-02 0 INITIAL LEVEL = 5 J, TAU, PARITY = 2 5 0 1 8.9055E-03 2 4.3580E-02 3 1.6526E-02* 4 4.1134E-02 5 4.7383E-01* 0 ***** NOTE. FOR CROSS SECTIONS MARKED WITH A STAR, SOME CONTRIBUTING Q(L) ARE NOT AVAILABLE. 0 0 ----MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT---- | | | COUPLED CHANNEL MOLECULAR SCATTERING PROGRAM OF J. M. HUTSON AND S. GREEN, VERSION 12 (NOV 93) | | | | THIS RUN USED .27 CPU SECS AND 575 OF THE ALLOCATED 250000 WORDS OF STORAGE | | | ----MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT--------MOLSCAT----