allylNCS Parent Conformer 3 Tue Apr 07 14:43:58 2020 LINES REQUESTED= 69 NUMBER OF PARAMETERS= 10 NUMBER OF ITERATIONS= 50 MARQUARDT PARAMETER =0.0000E+000 max (OBS-CALC)/ERROR =1.0000E+006 PARAMETERS - A.PRIORI ERROR 1 1 10000 8.0454039267321E+003 1.316202E+036 A 2 2 20000 1.2549939784492E+003 3.000000E+036 B 3 3 30000 1.1216037690156E+003 3.000000E+036 C 4 4 110010000 2.7908214208607E+000 7.783335E+036 1.5(Chia 5 5 110040000 -1.0373855050940E-001 1.919219E+036 0.25(Chi 6 6 200 -2.1021026955601E-003 3.438245E+036 -DJ 7 7 1100 6.3830837040224E-002 1.859755E+036 -DJK 8 8 40100 -5.2318412973847E-004 4.761271E+036 d1 9 9 50000 -1.4431238439946E-005 4.224736E+036 d2 10 10 2000 -9.0823769000000E-001 4.224736E-036 -DK 10 parameters read, 10 independent parameters ENERGY SORT OF WANG SUB-BLOCKS PROLATE ROTOR V KMIN KMAX WTPL WTMN ESYMWT NSYM SPINS 0 0 7 1 1 99 2 1.0 BLOCK - WT - SYM - V - TSP - N - other quanta (rel. to F=0 ) 1 1 x 0 0 -1.0 1 1 x 0 1 0.0 1 1 x 0 2 1.0 2 1 c 0 0 -1.0 2 1 c 0 1 0.0 2 1 c 0 2 1.0 3 1 b 0 0 -1.0 3 1 b 0 1 0.0 3 1 b 0 2 1.0 4 1 a 0 0 -1.0 4 1 a 0 1 0.0 4 1 a 0 2 1.0 Maximum Dimension for Hamiltonian = 12 EXP.FREQ. - CALC.FREQ. - DIFF. - EXP.ERR.- EST.ERR.-AVG. CALC.FREQ. - DIFF. - WT. 1: 6 0 6 6 5 0 5 5 14190.22111 14190.22417 -0.00306 0.00200 0.00000 2: 6 0 6 5 5 0 5 4 14190.24661 14190.24320 0.00341 0.00200 0.00000 3: 3 0 3 4 2 0 2 3 7121.76364 7121.76367 -0.00003 0.00200 0.00000 4: 3 0 3 3 2 0 2 2 7121.78470 7121.78361 0.00109 0.00200 0.00000 5: 3 0 3 2 2 0 2 1 7121.88017 7121.87930 0.00087 0.00200 0.00000 6: 5 0 5 6 4 0 4 5 11843.17195 11843.17304 -0.00109 0.00200 0.00000 7: 5 0 5 5 4 0 4 4 11843.17893 11843.17901 -0.00008 0.00200 0.00000 8: 5 0 5 4 4 0 4 3 11843.20165 11843.20536 -0.00371 0.00200 0.00000 9: 4 0 4 5 3 0 3 4 9486.41223 9486.41350 -0.00127 0.00200 0.00000 10: 4 0 4 4 3 0 3 3 9486.42534 9486.42459 0.00075 0.00200 0.00000 11: 4 0 4 3 3 0 3 2 9486.46713 9486.46789 -0.00076 0.00200 0.00000 12: 4 1 4 5 3 1 3 4 9235.85142 9235.85045 0.00097 0.00200 0.00000 13: 4 1 4 3 3 1 3 2 9235.86820 9235.86871 -0.00051 0.00200 0.00000 14: 4 1 4 4 3 1 3 3 9235.92328 9235.92218 0.00110 0.00200 0.00000 15: 5 1 4 6 4 1 3 5 12207.07156 12207.07159 -0.00003 0.00200 0.00000 16: 5 1 4 4 4 1 3 3 12207.09422 12207.09584 -0.00162 0.00200 0.00000 17: 5 1 4 5 4 1 3 4 12207.11182 12207.11221 -0.00039 0.00200 0.00000 18: 5 1 5 6 4 1 4 5 11541.01868 11541.01802 0.00066 0.00200 0.00000 19: 5 1 5 4 4 1 4 3 11541.03682 11541.03513 0.00169 0.00200 0.00000 20: 6 1 6 5 5 1 5 4 13843.75449 13843.75552 -0.00103 0.00200 0.00000 21: 6 1 6 6 5 1 5 5 13843.76555 13843.76497 0.00058 0.00200 0.00000 22: 3 1 2 3 2 1 1 2 7328.86759 7328.86771 -0.00012 0.00200 0.00000 23: 3 1 2 4 2 1 1 3 7328.69899 7328.69957 -0.00058 0.00200 0.00000 24: 3 1 2 2 2 1 1 1 7328.71990 7328.71585 0.00405 0.00200 0.00000 25: 6 1 5 5 5 1 4 4 14642.20435 14642.20502 -0.00067 0.00200 0.00000 26: 6 1 5 6 5 1 4 5 14642.21173 14642.21117 0.00056 0.00200 0.00000 27: 7 1 7 6 6 1 6 5 16143.64851 16143.64656 0.00195 0.00200 0.00000 28: 7 0 7 6 6 0 6 5 16525.93448 16525.93504 -0.00056 0.00200 0.00000 29: 6 2 5 5 5 2 4 4 14252.06062 14252.06022 0.00040 0.00200 0.00000 30: 6 2 5 6 5 2 4 5 14252.13717 14252.13795 -0.00078 0.00200 0.00000 31: 6 2 4 5 5 2 3 4 14319.56939 14319.57230 -0.00291 0.00200 0.00000 32: 6 2 4 6 5 2 3 5 14319.65554 14319.65497 0.00057 0.00200 0.00000 33: 1 1 1 1 0 0 0 1 9165.93593 9165.93634 -0.00041 0.00200 0.00000 34: 1 1 1 2 0 0 0 1 9166.27680 9166.27771 -0.00091 0.00200 0.00000 35: 2 1 2 1 1 0 1 0 11410.38813 11410.39125 -0.00312 0.00200 0.00000 36: 2 1 2 3 1 0 1 2 11409.68227 11409.68295 -0.00068 0.00200 0.00000 37: 2 1 2 2 1 0 1 1 11409.35700 11409.35712 -0.00012 0.00200 0.00000 38: 4 1 3 5 3 1 2 4 9769.03364 9769.03385 -0.00021 0.00200 0.00000 39: 4 1 3 4 3 1 2 3 9769.11102 9769.10869 0.00233 0.00200 0.00000 40: 3 2 2 2 2 2 1 1 7130.63419 7130.63446 -0.00027 0.00200 0.00000 41: 3 2 2 4 2 2 1 3 7130.96745 7130.96665 0.00080 0.00200 0.00000 42: 3 2 2 3 2 2 1 2 7131.56419 7131.56473 -0.00054 0.00200 0.00000 43: 3 2 1 2 2 2 0 1 7138.41017 7138.41161 -0.00144 0.00200 0.00000 44: 3 2 1 4 2 2 0 3 7138.74466 7138.74429 0.00037 0.00200 0.00000 45: 3 2 1 3 2 2 0 2 7139.34599 7139.34456 0.00143 0.00200 0.00000 46: 4 2 3 3 3 2 2 2 9506.24868 9506.24976 -0.00108 0.00200 0.00000 47: 4 2 3 5 3 2 2 4 9506.31546 9506.31494 0.00052 0.00200 0.00000 48: 4 2 3 4 3 2 2 3 9506.56796 9506.56831 -0.00035 0.00200 0.00000 49: 4 3 1 4 3 3 0 3 9514.81758 9514.81513 0.00245 0.00200 0.00000 50: 6 1 5 6 6 0 6 6 8364.10178 8364.10157 0.00021 0.00200 0.00000 51: 4 1 4 4 3 0 3 3 15701.14301 15701.14291 0.00010 0.00200 0.00000 52: 4 1 4 5 3 0 3 4 15701.29198 15701.29224 -0.00026 0.00200 0.00000 53: 4 1 4 3 3 0 3 2 15701.39038 15701.38789 0.00249 0.00200 0.00000 54: 3 1 3 3 2 0 2 2 13587.00339 13587.00434 -0.00095 0.00200 0.00000 55: 3 1 3 4 2 0 2 3 13587.20684 13587.20545 0.00139 0.00200 0.00000 56: 5 2 4 4 4 2 3 3 11880.11194 11880.11504 -0.00310 0.00200 0.00000 57: 5 2 4 6 4 2 3 5 11880.12914 11880.12844 0.00070 0.00200 0.00000 58: 5 2 4 5 4 2 3 4 11880.26040 11880.26059 -0.00019 0.00200 0.00000 59: 5 1 5 6 4 0 4 5 17755.89654 17755.89676 -0.00022 0.00200 0.00000 60: 4 1 3 5 4 0 4 5 7548.20427 7548.20038 0.00389 0.00200 0.00000 7548.20282 0.00145 0.5000 61: 4 1 3 3 4 0 4 3 7548.20427 7548.20527 -0.00100 0.00200 0.00000 7548.20282 0.00145 0.5000 62: 7 2 6 6 6 2 5 6 16621.21231 16621.21210 0.00021 0.00200 0.00000 63: 7 2 6 6 6 2 5 5 16621.75288 16621.75386 -0.00098 0.00200 0.00000 64: 7 1 6 6 6 1 5 6 17072.93252 17072.93188 0.00064 0.00200 0.00000 65: 7 1 6 6 6 1 5 5 17073.72186 17073.71959 0.00227 0.00200 0.00000 66: 6 1 6 5 5 0 5 4 19756.50410 19756.50530 -0.00120 0.00200 0.00000 67: 5 1 5 4 4 0 4 3 17755.95736 17755.95513 0.00223 0.00200 0.00000 68: 5 2 3 6 4 2 2 5 11918.86809 11918.86840 -0.00031 0.00200 0.00000 69: 5 2 3 5 4 2 2 4 11919.00300 11919.00434 -0.00134 0.00200 0.00000 NORMALIZED DIAGONAL: 1 1.00000E+000 2 3.61157E-001 3 3.26062E-001 4 8.48855E-001 5 9.96771E-001 6 9.32415E-001 7 6.70918E-001 8 9.83136E-001 9 9.99999E-001 10 1.00000E+000 MARQUARDT PARAMETER = 0, TRUST EXPANSION = 1.00 NEW PARAMETER (EST. ERROR) -- CHANGE THIS ITERATION 1 10000 A 8045.40393( 64) -0.00000 2 20000 B 1254.993978(144) 0.000000 3 30000 C 1121.603769(125) 0.000000 4 110010000 1.5(Chia 2.7908( 41) 0.0000 5 110040000 0.25(Chi -0.10374(142) 0.00000 6 200 -DJ -2.10210(111)E-03 0.00000E-03 7 1100 -DJK 0.0638308(157) -0.0000000 8 40100 d1 -0.52318(113)E-03 -0.00000E-03 9 50000 d2 -0.01443( 80)E-03 -0.00000E-03 10 2000 -DK -0.908237690( 0) -0.000000000 MICROWAVE AVG = 0.000020 MHz, IR AVG = 0.00000 MICROWAVE RMS = 0.001472 MHz, IR RMS = 0.00000 END OF ITERATION 1 OLD, NEW RMS ERROR= 0.73619 0.73619 1 2 0.344323 1 3 -0.422182 1 4 -0.013247 1 5 0.048145 1 6 0.095008 1 7 -0.288132 1 8 -0.377073 1 9 -0.086824 1 10 -0.000000 2 1 0.344323 2 3 -0.290086 2 4 -0.124235 2 5 -0.000765 2 6 -0.515832 2 7 -0.353221 2 8 -0.741330 2 9 -0.130439 2 10 -0.000000 3 1 -0.422182 3 2 -0.290086 3 4 -0.031809 3 5 -0.100392 3 6 -0.504804 3 7 -0.140885 3 8 0.721927 3 9 -0.101193 3 10 -0.000000 4 1 -0.013247 4 2 -0.124235 4 3 -0.031809 4 5 0.450636 4 6 0.191512 4 7 -0.017413 4 8 0.104183 4 9 -0.149212 4 10 -0.000000 5 1 0.048145 5 2 -0.000765 5 3 -0.100392 5 4 0.450636 5 6 0.024953 5 7 0.136567 5 8 -0.075477 5 9 -0.048197 5 10 0.000000 6 1 0.095008 6 2 -0.515832 6 3 -0.504804 6 4 0.191512 6 5 0.024953 6 7 0.054955 6 8 0.055404 6 9 0.201893 6 10 -0.000000 7 1 -0.288132 7 2 -0.353221 7 3 -0.140885 7 4 -0.017413 7 5 0.136567 7 6 0.054955 7 8 0.083222 7 9 0.273171 7 10 0.000000 8 1 -0.377073 8 2 -0.741330 8 3 0.721927 8 4 0.104183 8 5 -0.075477 8 6 0.055404 8 7 0.083222 8 9 0.026059 8 10 0.000000 9 1 -0.086824 9 2 -0.130439 9 3 -0.101193 9 4 -0.149212 9 5 -0.048197 9 6 0.201893 9 7 0.273171 9 8 0.026059 9 10 0.000000 10 1 -0.000000 10 2 -0.000000 10 3 -0.000000 10 4 -0.000000 10 5 0.000000 10 6 -0.000000 10 7 0.000000 10 8 0.000000 10 9 0.000000 allylNCS Parent Conformer 3 Tue Apr 07 14:43:59 2020 allylNCS 34S Conformer 3 Tue Apr 07 14:48:47 2020 LINES REQUESTED= 24 NUMBER OF PARAMETERS= 10 NUMBER OF ITERATIONS= 50 MARQUARDT PARAMETER =0.0000E+000 max (OBS-CALC)/ERROR =1.0000E+006 PARAMETERS - A.PRIORI ERROR 1 1 10000 8.0110139889956E+003 6.574536E+036 A 2 2 20000 1.2217438526069E+003 8.083889E+036 B 3 3 30000 1.0941108129800E+003 7.972907E+036 C 4 4 110010000 2.8252529440689E+000 4.503999E+036 1.5(Chia 5 5 110040000 -1.0373855050940E-001 1.919219E-036 0.25(Chi 6 6 200 -2.1062481761952E-003 2.332916E+036 -DJ 7 7 1100 6.4224917555920E-002 1.929540E+036 -DJK 8 8 40100 -3.9651164221383E-004 1.493675E+036 d1 9 9 50000 -1.4431238439946E-005 4.224736E-036 d2 10 10 2000 -9.0823769000000E-001 4.224736E-036 -DK 10 parameters read, 10 independent parameters ENERGY SORT OF WANG SUB-BLOCKS PROLATE ROTOR V KMIN KMAX WTPL WTMN ESYMWT NSYM SPINS 0 0 7 1 1 99 2 1.0 BLOCK - WT - SYM - V - TSP - N - other quanta (rel. to F=0 ) 1 1 x 0 0 -1.0 1 1 x 0 1 0.0 1 1 x 0 2 1.0 2 1 c 0 0 -1.0 2 1 c 0 1 0.0 2 1 c 0 2 1.0 3 1 b 0 0 -1.0 3 1 b 0 1 0.0 3 1 b 0 2 1.0 4 1 a 0 0 -1.0 4 1 a 0 1 0.0 4 1 a 0 2 1.0 Maximum Dimension for Hamiltonian = 12 EXP.FREQ. - CALC.FREQ. - DIFF. - EXP.ERR.- EST.ERR.-AVG. CALC.FREQ. - DIFF. - WT. 1: 4 0 4 5 3 0 3 4 9245.06326 9245.06539 -0.00213 0.00200 0.00000 2: 4 0 4 4 3 0 3 3 9245.07619 9245.07679 -0.00060 0.00200 0.00000 3: 4 0 4 3 3 0 3 2 9245.12103 9245.12042 0.00061 0.00200 0.00000 4: 5 0 5 6 4 0 4 5 11542.68736 11542.68953 -0.00217 0.00200 0.00000 5: 5 0 5 5 4 0 4 4 11542.69518 11542.69579 -0.00061 0.00200 0.00000 6: 5 0 5 4 4 0 4 3 11542.71909 11542.72223 -0.00314 0.00200 0.00000 7: 6 0 6 6 5 0 5 5 13831.37514 13831.37435 0.00079 0.00200 0.00000 8: 6 0 6 5 5 0 5 4 13831.39491 13831.39334 0.00157 0.00200 0.00000 9: 5 1 4 6 4 1 3 5 11889.76540 11889.76387 0.00153 0.00200 0.00000 10: 5 1 4 4 4 1 3 3 11889.78783 11889.78836 -0.00053 0.00200 0.00000 11: 5 1 4 5 4 1 3 4 11889.80538 11889.80503 0.00035 0.00200 0.00000 12: 4 1 4 5 3 1 3 4 9004.68400 9004.68153 0.00247 0.00200 0.00000 13: 4 1 4 4 3 1 3 3 9004.75590 9004.75421 0.00169 0.00200 0.00000 14: 6 1 5 5 5 1 4 4 14261.94551 14261.94772 -0.00221 0.00200 0.00000 15: 6 1 5 6 5 1 4 5 14261.95443 14261.95405 0.00038 0.00200 0.00000 16: 4 1 3 5 3 1 2 4 9514.91654 9514.91418 0.00236 0.00200 0.00000 17: 4 1 3 4 3 1 2 3 9514.99127 9514.98997 0.00130 0.00200 0.00000 18: 6 3 4 5 5 3 3 4 13909.52184 13909.52308 -0.00124 0.00200 0.00000 19: 6 3 3 5 5 3 2 4 13910.39387 13910.39245 0.00142 0.00200 0.00000 20: 5 2 3 5 4 2 2 4 11612.43128 11612.43217 -0.00089 0.00200 0.00000 21: 5 2 3 4 4 2 2 3 11612.27842 11612.28076 -0.00234 0.00200 0.00000 22: 5 2 3 6 4 2 2 5 11612.29580 11612.29473 0.00107 0.00200 0.00000 23: 7 0 7 6 6 0 6 5 16109.59220 16109.59215 0.00005 0.00200 0.00000 24: 7 1 6 6 6 1 5 5 16630.80997 16630.80908 0.00089 0.00200 0.00000 NORMALIZED DIAGONAL: 1 1.00000E+000 2 1.89971E-001 3 4.85026E-001 4 9.86543E-001 5 1.00000E+000 6 1.78602E-001 7 8.42512E-001 8 9.98436E-001 9 1.00000E+000 10 1.00000E+000 MARQUARDT PARAMETER = 0, TRUST EXPANSION = 1.00 NEW PARAMETER (EST. ERROR) -- CHANGE THIS ITERATION 1 10000 A 8011.014(243) 0.000 2 20000 B 1221.74385( 36) -0.00000 3 30000 C 1094.11081( 43) 0.00000 4 110010000 1.5(Chia 2.825( 38) 0.000 5 110040000 0.25(Chi -0.103738551( 0) 0.000000000 6 200 -DJ -2.1062( 34)E-03 -0.0000E-03 7 1100 -DJK 0.064225( 32) 0.000000 8 40100 d1 -0.3965( 35)E-03 0.0000E-03 9 50000 d2 -0.014431238( 0)E-03 -0.000000000E-03 10 2000 -DK -0.908237690( 0) -0.000000000 MICROWAVE AVG = 0.000026 MHz, IR AVG = 0.00000 MICROWAVE RMS = 0.001569 MHz, IR RMS = 0.00000 END OF ITERATION 1 OLD, NEW RMS ERROR= 0.78434 0.78434 1 2 -0.095069 1 3 0.264356 1 4 0.223938 1 5 0.000000 1 6 -0.796598 1 7 0.842252 1 8 0.502677 1 9 -0.000000 1 10 0.000000 2 1 -0.095069 2 3 -0.777985 2 4 -0.098228 2 5 0.000000 2 6 0.062571 2 7 -0.193497 2 8 -0.790146 2 9 0.000000 2 10 0.000000 3 1 0.264356 3 2 -0.777985 3 4 0.002017 3 5 0.000000 3 6 -0.532888 3 7 0.258989 3 8 0.879545 3 9 -0.000000 3 10 0.000000 4 1 0.223938 4 2 -0.098228 4 3 0.002017 4 5 0.000000 4 6 -0.118571 4 7 0.476177 4 8 0.096935 4 9 -0.000000 4 10 -0.000000 5 1 0.000000 5 2 0.000000 5 3 0.000000 5 4 0.000000 5 6 0.000000 5 7 0.000000 5 8 0.000000 5 9 0.000000 5 10 0.000000 6 1 -0.796598 6 2 0.062571 6 3 -0.532888 6 4 -0.118571 6 5 0.000000 6 7 -0.691849 6 8 -0.587881 6 9 0.000000 6 10 -0.000000 7 1 0.842252 7 2 -0.193497 7 3 0.258989 7 4 0.476177 7 5 0.000000 7 6 -0.691849 7 8 0.486728 7 9 -0.000000 7 10 -0.000000 8 1 0.502677 8 2 -0.790146 8 3 0.879545 8 4 0.096935 8 5 0.000000 8 6 -0.587881 8 7 0.486728 8 9 -0.000000 8 10 0.000000 9 1 -0.000000 9 2 0.000000 9 3 -0.000000 9 4 -0.000000 9 5 0.000000 9 6 0.000000 9 7 -0.000000 9 8 -0.000000 9 10 0.000000 10 1 0.000000 10 2 0.000000 10 3 0.000000 10 4 -0.000000 10 5 0.000000 10 6 -0.000000 10 7 -0.000000 10 8 0.000000 10 9 0.000000 allylNCS 34S Conformer 3 Tue Apr 07 14:48:47 2020