Input: hcn_isomerization.com Output: hcn_isomerization.out
Results: The minimum reached is the HCN molecule
OPTIMIZATION HISTORY:
ENERGIES -92.246043 -92.246064 -92.247536 -92.249729 -92.254961 -92.260937 -92.269447
-92.276316 -92.284467 -92.293352 -92.302671 -92.314152 -92.322784 -92.337223
-92.343620 -92.349792 -92.353062 -92.354060 -92.354083 -92.354084
Positions
1 2 3 4 5
L1 1.1828200 1.1818752 1.1760568 1.1711937 1.1636706
L2 1.4074500 1.4155787 1.4753427 1.5158853 1.5757858
A1 55.0500000 54.4419262 50.1407672 47.8796949 43.9463232
6 7 8 9 10
L1 1.1560908 1.1498119 1.1391517 1.1385201 1.1324402
L2 1.6297641 1.6853237 1.7427947 1.7751395 1.8259215
A1 41.5474485 36.9015764 36.6753140 32.4681651 30.1961654
11 12 13 14 15
L1 1.1293530 1.1232020 1.1236534 1.1164836 1.1212118
L2 1.8727459 1.9341224 1.9767135 2.0569670 2.0879631
A1 26.8338853 23.3625506 19.9713780 14.2222411 10.5176033
16 17 18 19 20
L1 1.1227807 1.1279904 1.1355902 1.1374274 1.1371834
L2 2.1282973 2.1591890 2.1884619 2.1868721 2.1873023
A1 6.3306094 2.8192878 -0.4100429 0.0400977 -0.0160280
Reaction path following using option,idir=-1 (First step in the opposite direction)
Results: The minimum reached is the HNC molecule
OPTIMIZATION HISTORY:
ENERGIES -92.246043 -92.246064 -92.247544 -92.249550 -92.252805 -92.257800 -92.264640
-92.273233 -92.282800 -92.293268 -92.303710 -92.311460 -92.319520 -92.327790
-92.331223 -92.334149 -92.336380 -92.337934 -92.339027 -92.339543 -92.339713
-92.339713
Positions
1 2 3 4 5
L1 1.1828200 1.1834846 1.1893895 1.1920069 1.1947440
L2 1.4074500 1.3993195 1.3377010 1.3025012 1.2644292
A1 55.0500000 55.6613279 60.2156762 63.4020361 67.3580592
6 7 8 9 10
L1 1.1976978 1.2003447 1.2020825 1.2019915 1.1983793
L2 1.2228083 1.1809654 1.1408173 1.1047430 1.0727752
A1 72.3210587 78.2505762 85.1291242 92.6038298 101.1239958
11 12 13 14 15
L1 1.1936923 1.1870887 1.1795205 1.1706286 1.1673774
L2 1.0422291 1.0249059 1.0084811 0.9953467 0.9917554
A1 110.3660334 118.2669557 127.8629833 140.1807944 146.5637757
16 17 18 19 20
L1 1.1645479 1.1623854 1.1611436 1.1599052 1.1595435
L2 0.9885425 0.9862022 0.9847864 0.9834921 0.9830566
A1 153.0819778 159.2729194 164.9184482 170.6662651 175.3627943
21 22
L1 1.1594176 1.1596834
L2 0.9828926 0.9831460
A1 179.8343282 179.9969372