Chimie Théorique » OpenPath

 &path

 nat=36, 

 ngeomi=2,

 ngeomf=34, 

 OptReac=.F.,

 OptProd=F,

 EReac=.03857508019805293629,

 EProd=.03615352007407159510,

 PathOnly=.F.,

 PathName="CSMe6_Syn_RM1",

 maxcyc=51, 

 IReparam=10,

 ISpline=30, 

 Prog='mopac',

 ProgExe="./mopac",

 coord='mixed',

 HInv=T/

36

 Reac RM1

C 0.6555 1.2052 0.1621

C -0.7174 1.1248 0.3775

C -1.3798 -0.0879 0.2109

C -0.6601 -1.2306 -0.1227

C 0.7112 -1.1478 -0.3482

C 1.3733 0.0658 -0.1887

S -1.5759 2.5417 0.9630

C -2.3579 3.1457 -0.5357

S -3.1165 -0.1464 0.4686

C -3.7081 -0.3731 -1.2135

S -1.4506 -2.7883 -0.3059

C -1.8444 -3.1790 1.4032

S 1.5702 -2.5583 -0.9473

C 2.2413 -3.2446 0.5683

S 3.1002 0.1284 -0.5044

C 3.7689 0.3777 1.1449

S 1.4626 2.7517 0.3724

C 1.6982 3.2436 -1.3398

H -2.5429 4.2175 -0.3992

H -3.3200 2.6563 -0.7176

H -1.7349 3.0158 -1.4250

H -4.8023 -0.3264 -1.1781

H -3.4155 -1.3430 -1.6295

H -3.3494 0.4096 -1.8886

H -2.2493 -4.1971 1.4137

H -2.5955 -2.5016 1.8231

H -0.9615 -3.1518 2.0484

H 2.5842 -4.2597 0.3373

H 1.4992 -3.3100 1.3693

H 3.0956 -2.6690 0.9382

H 4.8492 0.2043 1.0801

H 3.3499 -0.3186 1.8769

H 3.6051 1.3973 1.5095

H 2.2663 4.1804 -1.3320

H 0.7462 3.4203 -1.8491

H 2.2625 2.5018 -1.9137

36

 Prod RM1

C 0.3336 1.2042 -0.3914

C -0.9712 0.7545 -0.5676

C -1.3296 -0.5223 -0.1469

C -0.3792 -1.3544 0.4371

C 0.9137 -0.8883 0.6545

C 1.2739 0.3860 0.2269

S -2.1494 1.7710 -1.3854

C -2.8254 2.6987 -0.0015

S -3.0001 -1.0564 -0.2590

C -3.0750 -1.6606 -1.9496

S -0.7864 -3.0215 0.8151

C -1.3767 -2.8698 2.5056

S 2.0532 -1.8725 1.5613

C 2.9464 -2.7099 0.2461

S 2.9366 0.9248 0.4090

C 2.8265 1.8789 1.9293

S 0.7795 2.8329 -0.8809

C 1.2493 2.5595 -2.5946

H -2.0582 3.2807 0.5183

H -3.3218 2.0486 0.7253

H -3.5683 3.3921 -0.4120

H -4.1068 -1.9839 -2.1276

H -2.4118 -2.5155 -2.1108

H -2.8255 -0.8834 -2.6785

H -1.6544 -3.8758 2.8397

H -2.2578 -2.2250 2.5781

H -0.6052 -2.4823 3.1778

H 2.2824 -3.2934 -0.3985

H 3.6527 -3.3961 0.7267

H 3.5132 -2.0121 -0.3771

H 3.8516 2.1190 2.2333

H 2.3472 1.3183 2.7377

H 2.2789 2.8156 1.7852

H 1.5922 3.5214 -2.9915

H 0.4067 2.2153 -3.2019

H 2.0639 1.8352 -2.6883

 RM1 1SCF GRADIENTS CHARGE=0

 Syncrhonous path for CSMe6 isomerizatio

 C    -1.3595     0.3048    -0.0225

 C    -0.3758     1.3199    -0.0195

 C     0.9962     0.9787    -0.0468

 C     1.3820    -0.3787     0.0197

 C     0.4020    -1.3974    -0.0488

 C    -0.9745    -1.0581    -0.0708

 S    -0.8497     3.0456     0.1921

 C    -1.0997     3.5708    -1.5419

 S     2.2386     2.2492    -0.3387

 C     2.6602     2.7818     1.3597

 S     3.1016    -0.7980     0.3577

 C     3.7880    -1.0189    -1.3231

 S     0.9335    -3.1001    -0.3064

 C     0.9183    -3.7739     1.3937

 S    -2.1777    -2.3839     0.1146

 C    -3.1545    -2.3366    -1.4333

 S    -3.1059     0.7539    -0.0362

 C    -3.4104     1.0102     1.7504

 H    -1.9003     2.9890    -2.0049

 H     3.0717     1.9443     1.9281

 H     3.7110    -0.0883    -1.8903

 H    -0.0918    -3.7592     1.8110

 H    -2.5012    -2.4404    -2.3031

 H    -2.8103     1.8430     2.1244

 H    -1.3951     4.6232    -1.5042

 H    -0.1689     3.4764    -2.1067

 H     3.4244     3.5574     1.2561

 H     1.7836     3.2026     1.8580

 H     4.8433    -1.2748    -1.1913

 H     3.2795    -1.8374    -1.8384

 H     1.2571    -4.8109     1.3134

 H     1.6110    -3.2186     2.0310

 H    -3.8146    -3.2078    -1.3837

 H    -3.7506    -1.4261    -1.4991

 H    -4.4715     1.2571     1.8468

 H    -3.2014     0.0940     2.3076