Thermoreversible Photocyclization of a Pyrazolotriazole to a Triazasemibullvalene: A Novel Electrocyclic Reaction. Claudio Carra, Thomas Bally, Titus A. Jenny, Angelo Albini SUPPORTING INFORMATION ********************* Structures and energies of all stationary points located in the course of the study, in the form of Gaussian input files, followed by Energies and, where available, thermal corrections from frequency calculations A. B3LYP structures ================== --------------------------------------------------- #n b3lyp/6-31g* -- STRUCTURE 1a -- 0,1 7 0.000000 -0.706593 -0.019057 6 0.000000 -1.080920 -1.350717 6 0.000000 0.114694 -2.047061 1 0.000000 -2.113685 -1.653370 1 0.000000 -0.028166 3.171712 1 0.000000 0.247386 -3.119608 7 0.000000 0.667888 -0.008565 6 0.000000 -1.155699 1.273676 7 0.000000 1.202436 -1.242526 1 0.000000 2.166287 1.496987 6 0.000000 -0.024056 2.091525 1 0.000000 -2.209593 1.497922 6 0.000000 1.111257 1.282143 SCF Done: E(RB+HF-LYP) = -357.702377384 Zero-point correction= 0.098958 Thermal correction to Energy= 0.104411 Thermal correction to Enthalpy= 0.105355 Thermal correction to Gibbs Free Energy= 0.069766 --------------------------------------------------- #n b3lyp/6-31g* -- STRUCTURE 2a -- 0,1 7 -0.69427 -0.98244 0.17368 7 -0.3336 0.09589 1.18942 7 -0.19558 1.35535 0.39825 6 -1.23779 -0.1832 -0.93764 6 0.57752 -1.35075 -0.43513 6 1.57217 -0.51597 -0.10143 1 0.58262 -2.18379 -1.12877 6 1.01667 0.49887 0.79701 1 2.59872 -0.55102 -0.44189 1 1.62424 0.99483 1.5474 6 -0.83746 1.08864 -0.83355 1 -1.79598 -0.67741 -1.72101 1 -0.99203 1.91034 -1.52089 SCF Done: E(RB+HF-LYP) = -357.604946570 Zero-point correction= 0.096740 Thermal correction to Energy= 0.102030 Thermal correction to Enthalpy= 0.102974 Thermal correction to Gibbs Free Energy= 0.067878 ---------------------------------------------------- #n b3lyp/6-31g* -- STRUCTURE TSa -- 0,1 7 -0.84309 -0.58601 -1.33508 7 -0.88527 -0.50431 0.26119 7 0.48409 -0.55029 0.77043 6 1.29021 -0.94051 -0.44547 6 0.4697 -0.77573 -1.52914 6 -1.26145 0.8083 0.37708 6 -0.25943 1.6104 0.916 6 0.81384 0.75139 1.08002 1 0.7932 -0.86105 -2.56386 1 -2.25757 1.08486 0.05853 1 1.80962 0.96505 1.44929 1 -0.30324 2.66815 1.13103 1 2.35073 -1.09593 -0.34169 SCF Done: E(RB+HF-LYP) = -357.583403158 Low frequencies --- -536.9239 -5.0475 -0.0002 0.0003 0.0007 9.6729 10.9962 134.5337 267.0682 **** 1 imaginary frequencies (negative Signs) **** Zero-point correction= 0.094332 Thermal correction to Energy= 0.100098 Thermal correction to Enthalpy= 0.101042 Thermal correction to Gibbs Free Energy= 0.064689 -------------------------------------------------- #N B3LYP/6-31G* -- STRUCTURE 1b -- 0,1 6 .577809 2.372312 .000000 6 -.675620 .057957 .000000 6 -2.085646 -2.296720 .000000 6 .037213 -1.175587 .000000 6 -2.066557 .141795 .000000 6 -2.767891 -1.059399 .000000 6 -.701166 -2.376300 .000000 7 1.390033 -.997490 .000000 1 -2.580268 1.098481 .000000 1 -3.853394 -1.044685 .000000 1 -.184939 -3.330648 .000000 1 -2.666454 -3.215234 .000000 1 3.557960 .896429 .000000 7 1.517123 .340534 .000000 7 .318064 1.025688 .000000 6 2.535333 1.234357 .000000 1 -.222824 3.093823 .000000 6 1.958834 2.513624 .000000 1 2.499531 3.448477 .000000 SCF Done: E(RB+HF-LYP) = -511.351100711 Zero-point correction= .146172 Thermal correction to Energy= .154082 Thermal correction to Enthalpy= .155026 Thermal correction to Gibbs Free Energy= .113408 ------------------------------------------------- #N B3LYP/6-31G* -- STRUCTURE 2b -- 0,1 7 -0.045944 -1.266369 0.952289 7 0.299265 -0.200359 1.982435 7 0.465418 1.084777 1.200629 1 -1.803097 -1.938322 -1.212894 6 -0.660459 -0.479859 -0.115092 6 1.226518 -1.627664 0.347707 1 -0.189591 2.801446 -0.926964 1 -2.457208 -0.262649 -2.957561 6 2.210532 -0.785478 0.673284 1 1.230198 -2.458394 -0.348204 6 1.640514 0.229386 1.583540 1 3.241345 -0.818459 0.346617 1 2.254276 0.700296 2.346600 6 -1.347331 1.350121 -2.062425 6 -0.208308 0.843855 -0.025654 6 -1.459725 -0.909701 -1.159000 6 -1.810499 0.034814 -2.137159 6 -0.536569 1.775526 -0.999498 1 -1.635137 2.063740 -2.829289 SCF Done: E(RB+HF-LYP) = -511.268415785 Zero-point correction= 0.144546 Thermal correction to Energy= 0.152223 Thermal correction to Enthalpy= 0.153167 Thermal correction to Gibbs Free Energy= 0.112094 --------------------------------------------------- #p b3lyp/6-31g* -- STRUCTURE TSb -- 0,1 6 -1.578413 -1.317333 0.486074 6 0.443773 -0.513512 -0.409999 6 2.836686 0.497970 0.449664 6 0.506094 0.866393 -0.071409 6 1.516065 -1.370564 -0.368841 6 2.752689 -0.841928 0.050977 6 1.735258 1.354808 0.429704 7 -0.593675 1.597283 -0.368949 1 1.413828 -2.413891 -0.654696 1 3.632893 -1.476278 0.067810 1 1.814857 2.385320 0.759954 1 3.791935 0.886363 0.794783 1 -3.096984 1.542544 0.120904 7 -1.582705 0.485857 -0.912375 7 -0.976109 -0.819120 -0.654522 6 -2.494092 0.645184 0.109954 1 -1.242904 -2.267193 0.883432 6 -2.557956 -0.469274 0.952982 1 -3.206833 -0.615477 1.804103 SCF Done: E(RB+HF-LYP) = -511.244213904 Low frequencies --- -338.2201 -6.4259 -0.0008 -0.0007 0.0006 5.2881 9.4085 109.4084 169.3741 **** 1 imaginary frequencies (negative Signs) **** Zero-point correction= 0.142444 Thermal correction to Energy= 0.150255 Thermal correction to Enthalpy= 0.151199 Thermal correction to Gibbs Free Energy= 0.109681 --------------------------------------------------- #n b3lyp/6-31g* -- STRUCTURE 1c -- 0,1 6 -0.464653 0.796495 -1.838633 6 0.898162 0.270759 0.356762 6 2.407059 -0.206833 2.602880 6 0.375810 -0.580947 1.375308 6 2.147322 0.882691 0.437329 6 2.901199 0.632095 1.580689 6 1.162958 -0.815380 2.521056 7 -0.864096 -1.062115 1.072445 1 2.518834 1.526196 -0.353726 1 3.880722 1.088361 1.685502 1 0.790577 -1.458924 3.311398 1 3.022130 -0.380821 3.481916 6 -3.364288 -1.337912 -0.764632 7 -1.112998 -0.510549 -0.132997 7 -0.098442 0.294835 -0.612222 6 -2.131777 -0.541662 -1.025069 6 0.421599 1.705973 -2.620893 6 -1.729594 0.277055 -2.097128 1 -2.314733 0.471756 -2.984914 1 -4.060785 -1.230605 -1.600467 1 -3.869437 -1.008038 0.151857 1 -3.135065 -2.403604 -0.639283 1 0.643363 2.635134 -2.078613 1 -0.070879 1.977368 -3.558641 1 1.381245 1.233969 -2.871644 SCF Done: E(RB+HF-LYP) = -589.994768865 Zero-point correction= 0.202110 Thermal correction to Energy= 0.213580 Thermal correction to Enthalpy= 0.214524 Thermal correction to Gibbs Free Energy= 0.164994 --------------------------------------------------- #n b3lyp/6-31g* -- STRUCTURE 2c -- 0,1 7 -0.42564 0.85775 0.99892 7 -1.2801 -0.37293 1.20284 7 -0.69632 -1.43649 0.28341 1 2.27758 1.82697 1.04639 6 0.84995 0.28306 0.58111 6 -0.92101 1.47784 -0.23538 1 1.46684 -2.66846 -1.01754 1 4.16181 0.54714 0.00545 6 -1.72651 0.64202 -0.90028 6 -0.45481 2.85316 -0.57525 6 -1.88718 -0.60278 -0.11294 1 -2.23564 0.83981 -1.83531 6 -3.17258 -1.38421 -0.18129 6 2.92577 -1.11114 -0.59067 6 0.61879 -0.97986 0.01805 6 2.1083 0.85693 0.5893 6 3.15743 0.13371 -0.00394 6 1.64699 -1.68959 -0.58439 1 3.75217 -1.65441 -1.04026 1 -3.30571 -1.8083 -1.18315 1 -4.02418 -0.72924 0.03355 1 -3.15456 -2.2004 0.54402 1 -0.93514 3.20649 -1.49174 1 0.6308 2.88213 -0.72576 1 -0.69043 3.545 0.24219 SCF Done: E(RB+HF-LYP) = -589.915352605 Zero-point correction= 0.200003 Thermal correction to Energy= 0.211033 Thermal correction to Enthalpy= 0.211977 Thermal correction to Gibbs Free Energy= 0.163892 ------------------------------------------------------ #n b3lyp/6-31g* -- STRUCTURE TSc -- 0,1 6 -1.27694 -1.14242 -1.58596 6 -1.30563 -1.18622 -0.21235 7 0.00095 -1.19221 0.30256 7 0.91607 -1.10785 -0.85201 6 0.0735 -1.05872 -1.96412 6 0.26628 0.04992 1.03522 6 0.84181 0.9589 0.10715 7 1.29647 0.39926 -1.03886 6 0.97506 2.30758 0.50716 6 0.65234 2.64958 1.82164 6 0.15267 1.71435 2.73595 6 -0.06365 0.38255 2.32812 1 -0.46883 -0.35754 3.01252 1 -0.06838 2.00896 3.75686 1 1.35108 3.04728 -0.19233 1 0.79374 3.67884 2.14297 6 0.65834 -1.15011 -3.328 6 -2.48315 -1.26904 0.69623 1 -2.12934 -1.16935 -2.25089 1 -3.41143 -1.31491 0.12207 1 -2.40899 -2.16195 1.32861 1 -2.52337 -0.40049 1.36301 1 -0.01409 -0.71794 -4.07429 1 1.62165 -0.63813 -3.35455 1 0.81985 -2.20737 -3.58216 SCF Done: E(RB+HF-LYP) = -589.896781837 Low frequencies --- -274.5047 -14.3808 -0.0006 -0.0004 0.0009 3.2907 7.5720 86.3336 103.3276 **** 1 imaginary frequencies (negative Signs) **** Zero-point correction= 0.198022 Thermal correction to Energy= 0.209232 Thermal correction to Enthalpy= 0.210177 Thermal correction to Gibbs Free Energy= 0.161216 -------------------------------------------------- #n b3lyp/6-31g* -- STRUCTURE 3a -- 0,1 6 0.000000 0.000000 0.797017 7 0.706252 -0.255941 -0.442363 7 -0.706252 0.255941 -0.442363 1 1.260950 0.570869 -0.679372 1 -1.260950 -0.570869 -0.679372 1 0.230852 0.887651 1.384863 1 -0.230852 -0.887651 1.384863 SCF Done: E(RB+HF-LYP) = -149.931558398 Zero-point correction= 0.059259 Thermal correction to Energy= 0.062396 Thermal correction to Enthalpy= 0.063340 Thermal correction to Gibbs Free Energy= 0.035827 -------------------------------------------------- #n b3lyp/6-31g* - STRUCTURE 3b - 0,1 7 -0.035648 0.331266 0.0000 7 -1.171019 -0.327665 0.0000 1 -1.905841 0.384117 0.0000 1 -0.053443 1.356788 0.0000 6 1.182596 -0.171854 0.0000 1 1.292726 -1.246574 0.0000 1 2.017649 0.511586 0.0000 SCF Done: E(RB+HF-LYP) = -149.919337820 Zero-point correction= 0.057312 Thermal correction to Energy= 0.060953 Thermal correction to Enthalpy= 0.061897 Thermal correction to Gibbs Free Energy= 0.032985 -------------------------------------------------- #n b3lyp/6-31g* - STRUCTURE 4a - 0,1 6 0.906724 0.665036 0.096479 7 -0.190804 -0.022951 -0.559314 7 0.797195 -0.779947 0.228786 7 -1.445605 -0.050330 0.133178 1 1.392215 -1.243079 -0.461968 1 0.705741 1.220753 1.013108 1 1.650313 1.113065 -0.562655 1 -1.312017 0.206887 1.117688 1 -2.002098 0.684753 -0.303602 SCF Done: E(RB+HF-LYP) = -205.249523558 Zero-point correction= 0.075228 Thermal correction to Energy= 0.079501 Thermal correction to Enthalpy= 0.080445 Thermal correction to Gibbs Free Energy= 0.049009 -------------------------------------------------- #n b3lyp/6-31g* - STRUCTURE 4b - 0,1 7 0.094838 0.011941 0.062512 7 -0.130207 -0.111877 1.344753 1 0.778427 0.011858 1.808599 7 -1.093106 -0.136995 -0.744780 6 1.184851 0.244831 -0.640491 1 -1.469037 -1.038842 -0.441028 1 -1.737616 0.545991 -0.338515 1 2.119997 0.369507 -0.111162 1 1.098449 0.301019 -1.712345 SCF Done: E(RB+HF-LYP) = -205.248584798 Zero-point correction= 0.074253 Thermal correction to Energy= 0.078208 Thermal correction to Enthalpy= 0.079152 Thermal correction to Gibbs Free Energy= 0.048255 -------------------------------------------------- #n b3lyp/6-31g* - STRUCTURE 5a - 0,1 6 0.038828 1.393180 0.048515 7 1.096537 0.484360 -0.451691 7 0.767268 0.657275 1.056454 7 0.369623 -0.723501 -0.869105 6 0.170283 -0.611003 1.508494 1 0.276629 2.455941 0.022264 6 -1.332282 0.956939 -0.431758 1 -1.792829 1.743069 -1.038102 1 -2.013975 0.747287 0.400799 6 -0.993126 -0.303587 -1.262299 1 -0.976524 -0.057375 -2.328984 1 -1.696510 -1.130511 -1.122481 6 0.400752 -1.577078 0.321646 1 -0.893680 -0.504310 1.756200 1 0.696374 -0.926170 2.414070 1 1.396440 -2.025133 0.398183 1 -0.336658 -2.380445 0.240862 SCF Done: E(RB+HF-LYP) = -360.085919392 Zero-point correction= 0.146635 Thermal correction to Energy= 0.152503 Thermal correction to Enthalpy= 0.153447 Thermal correction to Gibbs Free Energy= 0.116884 -------------------------------------------------- #n b3lyp/6-31g* - STRUCTURE 5b - 0,1 6 0.162181 1.528906 0.729637 7 0.233973 0.212808 0.667911 7 0.328311 -0.734203 1.550646 7 0.178930 -0.240640 -0.709904 1 0.293356 2.036284 1.671827 6 0.257877 -1.983688 0.784243 6 -0.365267 -1.586284 -0.572032 1 1.258985 -2.420795 0.635531 1 -0.349641 -2.719634 1.321494 1 -0.038918 -2.217093 -1.402508 1 -1.468084 -1.581577 -0.525262 6 -0.526629 0.833901 -1.410261 6 -0.044573 2.090832 -0.648196 1 -1.620257 0.718200 -1.316173 1 -0.256235 0.835398 -2.469287 1 0.881313 2.488591 -1.094981 1 -0.790556 2.892871 -0.681557 SCF Done: E(RB+HF-LYP) = -360.094411886 Zero-point correction= 0.146030 Thermal correction to Energy= 0.152386 Thermal correction to Enthalpy= 0.153330 Thermal correction to Gibbs Free Energy= 0.115786 -------------------------------------------------- #N B3LYP/6-31G* - STRUCTURE 6a - 0,1 6 0.056248 1.232948 0.508273 7 1.143435 0.496655 -0.178601 7 0.797382 0.206173 1.256836 7 0.408542 -0.548729 -0.980619 6 0.216614 -1.109244 1.234479 1 0.297045 2.247661 0.814861 6 0.040618 -1.546611 -0.009312 1 0.063751 -1.619403 2.175982 1 -0.355099 -2.492563 -0.356470 6 -0.814982 0.160970 -1.429770 6 -1.269886 0.967589 -0.182901 1 -0.542408 0.826584 -2.254608 1 -1.558422 -0.557025 -1.791228 1 -1.772098 1.905911 -0.435692 1 -1.949956 0.376223 0.439233 SCF Done: E(RB+HF-LYP) = -358.847028316 Zero-point correction= 0.121870 Thermal correction to Energy= 0.127357 Thermal correction to Enthalpy= 0.128301 Thermal correction to Gibbs Free Energy= 0.092730 -------------------------------------------------- #n b3lyp/6-31g* - STRUCTURE 6b - 0,1 6 -0.748664 1.275143 0.751067 7 -0.016920 0.159730 0.687110 7 0.331007 -0.778615 1.559994 7 0.367229 -0.156198 -0.616797 6 0.791427 -1.810332 0.764512 1 -0.976655 1.719462 1.705432 6 0.756668 -1.504006 -0.561597 1 1.146249 -2.716402 1.234425 1 1.126045 -2.015013 -1.435535 6 -0.510832 0.609192 -1.503373 6 -0.775420 1.865291 -0.632156 1 -0.013262 0.826787 -2.450162 1 -1.440747 0.048560 -1.687574 1 0.032521 2.600100 -0.802653 1 -1.722446 2.350369 -0.886794 SCF Done: E(RB+HF-LYP) = -358.877129240 Zero-point correction= 0.121619 Thermal correction to Energy= 0.127767 Thermal correction to Enthalpy= 0.128712 Thermal correction to Gibbs Free Energy= 0.091667 -------------------------------------------------- #n b3lyp/6-31g* - STRUCTURE 7a - 0,1 6 0.105246 1.412459 0.201776 7 1.117708 0.478710 -0.309627 7 0.668344 0.438384 1.153092 7 0.296975 -0.563756 -0.996726 6 -0.042368 -0.842868 1.329910 1 0.424385 2.436158 0.386909 6 -1.174766 1.142270 -0.508709 1 -2.045330 1.784466 -0.493249 6 -1.019754 -0.014121 -1.155599 1 -1.742970 -0.588928 -1.724039 6 0.262999 -1.629379 0.027822 1 -1.122241 -0.702609 1.456385 1 0.354508 -1.327185 2.225994 1 1.248799 -2.099603 0.072442 1 -0.486487 -2.385824 -0.222808 SCF Done: E(RB+HF-LYP) = -358.850288406 Zero-point correction= 0.122163 Thermal correction to Energy= 0.127613 Thermal correction to Enthalpy= 0.128557 Thermal correction to Gibbs Free Energy= 0.093067 -------------------------------------------------- #p b3lyp/6-31g* - STRUCTURE 7b - 0,1 6 -0.587244 1.532219 0.577579 7 0.041223 0.340512 0.610435 7 0.486359 -0.453941 1.570018 7 0.089538 -0.163540 -0.677805 1 -0.690551 2.116246 1.476833 6 -0.649581 0.663574 -1.504360 6 -1.040895 1.743126 -0.750287 1 -0.724760 0.462012 -2.561583 1 -1.558399 2.621887 -1.106811 6 1.088471 -1.561273 0.823670 6 0.368836 -1.588450 -0.554012 1 2.168409 -1.397760 0.648412 1 0.974771 -2.498337 1.375582 1 1.002939 -1.939366 -1.370358 1 -0.569773 -2.161071 -0.536156 SCF Done: E(RB+HF-LYP) = -358.886862394 Zero-point correction= 0.122276 Thermal correction to Energy= 0.128283 Thermal correction to Enthalpy= 0.129228 Thermal correction to Gibbs Free Energy= 0.092381 -------------------------------------------------- B. CASSCF-Structures =================== #p casscf(10,8)/6-31g* -- STRUCTURE 1a, optimized by CASSCF -- 0,1 7 0.000000 -0.688018 -0.019761 6 0.000000 -1.074431 -1.340254 6 0.000000 0.116275 -2.032787 1 0.000000 -2.096941 -1.638131 1 0.000000 -0.025920 3.149501 1 0.000000 0.252978 -3.092990 7 0.000000 0.650220 -0.009666 6 0.000000 -1.146953 1.260143 7 0.000000 1.186482 -1.222489 1 0.000000 2.151151 1.473028 6 0.000000 -0.022725 2.080014 1 0.000000 -2.191095 1.476265 6 0.000000 1.106007 1.265506 E= -355.5529014239 DE=-5.15D-06 -------------------------------------------------- #p casscf(10,8,root=1)/6-31g* -- STRUCTURE 2a, optimized by CASSCF -- 0,1 7 -0.670096 -0.942879 0.151818 7 -0.321140 0.084767 1.145128 7 -0.205868 1.331232 0.416967 6 -1.250786 -0.165931 -0.927742 6 0.593246 -1.379519 -0.400595 6 1.576753 -0.521829 -0.111450 1 0.599002 -2.232110 -1.049439 6 1.002166 0.505702 0.784188 1 2.600121 -0.566503 -0.423273 1 1.598216 0.962301 1.550662 6 -0.852850 1.103139 -0.826603 1 -1.791649 -0.658782 -1.707719 1 -1.037133 1.933880 -1.474410 E= -355.4744330744 DE=-8.04D-06 -------------------------------------------------- #n casscf(10,8)/6-31g* -- STRUCTURE TSa, optimized by CASSCF -- 0,1 7 -0.790860 -0.594322 -1.232057 7 -0.887075 -0.533833 0.185504 7 0.477914 -0.607743 0.745757 6 1.283931 -0.838975 -0.409450 6 0.469774 -0.761167 -1.542343 6 -1.305689 0.825077 0.414590 6 -0.253634 1.596873 0.850118 6 0.834701 0.754984 1.053596 1 0.771844 -0.853357 -2.565967 1 -2.305477 1.096893 0.157149 1 1.766659 0.945075 1.540851 1 -0.283876 2.646697 1.060105 1 2.308524 -1.125050 -0.313627 E= -355.4644462393 Low frequencies --- -328.3254 -7.7815 -5.3898 -0.0001 0.0003 0.0004 0.8120 179.9725 316.0738 **** 1 imaginary frequencies (negative Signs) *** -------------------------------------------------- #p casscf(10,8,root=2)/6-31g* opt=conical -- CONICAL INTERSECTION -- 0,1 7 -0.450911 -0.778231 0.017019 7 -0.144155 0.222562 0.943345 7 -0.273027 1.603221 0.065144 6 -1.343304 -0.161406 -0.952464 6 0.709459 -1.277260 -0.511202 6 1.789540 -0.723655 0.153095 1 0.649582 -1.976535 -1.331569 6 1.218421 0.226520 1.015388 1 2.831822 -0.917745 -0.010432 1 1.690579 0.934165 1.682332 6 -1.080916 1.160286 -0.912986 1 -2.127554 -0.690602 -1.423201 1 -1.498464 1.901164 -1.563524 Energy difference= -0.0000889 Derivative Coupling -0.0190880597 0.0060508806 -0.0072428392 0.0080382773 0.0202532530 -0.0261479449 -0.0186452282 -0.0097407729 0.0023227146 0.0016388810 -0.0146383533 0.0099384719 0.0101042656 -0.0095648726 -0.0017640961 -0.0031888983 0.0049599336 0.0037340019 0.0023053854 0.0035580793 0.0054277359 0.0231108729 -0.0138608807 0.0149911549 -0.0020552519 0.0003076577 0.0007720879 -0.0018278826 -0.0057432187 -0.0054991549 0.0025318893 0.0227702138 0.0097398175 -0.0023062764 -0.0058090385 -0.0041343643 -0.0006179743 0.0014571186 -0.0021375852 Unscaled Gradient Difference 0.0159515124 0.0387135860 -0.0285016078 0.0358579131 -0.0365676843 -0.0031532734 -0.0313230713 0.0165636265 -0.0254620099 -0.0147947741 0.0057922031 -0.0003325458 -0.0110574495 -0.0081204184 0.0115359018 0.0141524118 -0.0152725285 0.0236771734 -0.0023852129 -0.0006662611 -0.0111332263 -0.0104467422 -0.0013030984 0.0079284624 0.0039807229 -0.0000959711 -0.0003897179 0.0025593429 0.0092035215 -0.0015570275 -0.0149790480 -0.0172854954 0.0197064669 0.0126437025 0.0123658344 0.0033167135 -0.0001593076 -0.0033273143 0.0043646907 St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: ITN= 2 MaxIt= 64 E= -355.4161502274 DE= 1.39D-06 ... DO AN EXTRA-ITERATION FOR FINAL PRINTING ( 1) EIGENVALUE -0.35541624E+03 ( 1) 0.8153763 ( 2)-0.4442316 ( 6)-0.1147304 ( 2) EIGENVALUE -0.35541615E+03 ( 2) 0.7904163 ( 1) 0.4583677 ( 633)-0.1242590 --------------------------------------------------------- #p casscf(10,8,root=1)/6-31g* -- STRUCTURE TSd optimized by CASSCF -- 0,1 6 0.010111 -0.012141 0.010408 7 -0.007146 -0.019746 1.364509 7 1.239142 -0.006432 1.846188 6 2.062924 0.074707 0.815342 6 1.315641 0.050838 -0.376603 6 -1.014056 0.206730 2.292187 6 -0.453823 0.429375 3.567431 7 0.813474 0.636369 3.730013 1 -0.898188 -0.012148 -0.552871 1 1.691366 0.044786 -1.378447 1 3.120995 0.071808 0.963352 1 -1.975362 -0.227119 2.104748 1 -1.063410 0.325482 4.451270 E= -355.4958323511 DE=-8.82D-08 Low frequencies --- -942.2475 -4.5419 0.0004 0.0006 0.0007 2.8640 5.2340 164.8904 249.0791 **** 1 imaginary frequencies (negative Signs) **** ---------------------------------------------------------- #n casscf(10,8)/6-31g* -- STRUCTURE 9a optimized by CASSCF -- 0,1 7 0.042737 -0.160085 -0.273699 7 0.455142 0.552432 0.784896 7 -1.282222 2.518744 -0.530945 6 -1.140821 0.116711 -0.929291 6 0.860369 -1.232909 -0.509151 6 1.841568 -1.202932 0.439221 1 0.669582 -1.905721 -1.317798 6 1.533101 -0.054522 1.221094 1 2.659772 -1.880946 0.557089 1 2.059665 0.337989 2.066108 6 -1.734668 1.462067 -1.005523 1 -1.341483 -0.543814 -1.750305 1 -2.651672 1.515470 -1.580735 E= -355.5211444603 DE=-2.13D-06 ======================================================== END OF SUPPORTING INFORMATION