Entering Gaussian System, Link 0=g16 Initial command: /apps/Common/Core/gaussian/16.B.01-AVX2/g16/l1.exe "/local/tmp.4585701/Gau-8496.inp" -scrdir="/local/tmp.4585701/" Entering Link 1 = /apps/Common/Core/gaussian/16.B.01-AVX2/g16/l1.exe PID= 8497. Copyright (c) 1988-2017, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 2-Sep-2019 ****************************************** %Chk=4b_OAc_BH_ts1_optforw2_M06-TZVP_SP.chk %mem=16GB %nprocshared=20 Will use up to 20 processors via shared memory. ------------------------------------------------------- #M06/gen pseudo=read SP scrf=(solvent=acetonitrile,SMD) ------------------------------------------------------- 1/38=1,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,25=1,30=1,70=32201,72=2,74=-54/1,2,3; 4//1; 5/5=2,38=5,53=2/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/5=1,9=1/99; ---------------------------------- 4b_OAc_BH_ts1_optforw2_M06-TZVP_SP ---------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.76668 -2.76403 0.61237 C 0.43537 -2.96047 0.06316 C 1.14918 -2.00856 -0.86011 C 0.28961 -0.80999 -1.24662 C -1.54137 -1.4856 0.44584 C -0.97514 -0.62995 -0.68481 H -1.2212 -3.5178 1.25527 H 0.96327 -3.89463 0.26628 O -2.88286 -1.71562 0.01235 C -1.60985 -0.73057 1.80126 O -2.2987 0.39854 1.69166 O -1.11345 -1.13522 2.82784 O -2.02148 -0.09631 -1.36598 H 0.80721 0.08863 1.05682 C -3.20803 -0.89694 -1.1223 C -3.43899 -1.79617 -2.32501 H -2.54462 -2.40266 -2.51585 H -4.28796 -2.46205 -2.1229 H -3.66618 -1.19128 -3.21198 C -4.36789 0.02404 -0.81103 H -4.13213 0.64519 0.05787 H -4.57337 0.66451 -1.67823 H -5.26179 -0.57685 -0.60115 C -2.38435 1.24069 2.85539 C 2.55909 -1.64153 -0.40367 C 4.2008 -1.2585 1.35025 C 5.13655 -0.83932 0.39897 C 4.78461 -0.82675 -0.95594 C 2.92148 -1.65855 0.95042 C 3.50741 -1.23233 -1.35297 H 4.46523 -1.27397 2.40927 H 5.50875 -0.50431 -1.70661 H 3.23853 -1.22321 -2.41115 H 2.19568 -1.97378 1.70087 H 1.27526 -2.55571 -1.81184 H 6.13467 -0.52585 0.71017 H -1.37715 1.5435 3.16958 H -2.96665 2.1138 2.54616 H -2.8895 0.7112 3.67261 H 0.25544 5.42185 -1.39352 O 0.0459 2.87225 -1.37383 C 0.68165 5.01999 -0.46754 H 0.18834 5.47445 0.40335 C 0.52775 3.52661 -0.40966 H 1.75071 5.27313 -0.41184 Pd 0.37427 0.97982 -0.08061 O 0.90559 2.91295 0.6526 H 0.43368 -0.4311 -2.26042 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.766680 -2.764030 0.612370 2 6 0 0.435370 -2.960470 0.063160 3 6 0 1.149180 -2.008560 -0.860110 4 6 0 0.289610 -0.809990 -1.246620 5 6 0 -1.541370 -1.485600 0.445840 6 6 0 -0.975140 -0.629950 -0.684810 7 1 0 -1.221200 -3.517800 1.255270 8 1 0 0.963270 -3.894630 0.266280 9 8 0 -2.882860 -1.715620 0.012350 10 6 0 -1.609850 -0.730570 1.801260 11 8 0 -2.298700 0.398540 1.691660 12 8 0 -1.113450 -1.135220 2.827840 13 8 0 -2.021480 -0.096310 -1.365980 14 1 0 0.807210 0.088630 1.056820 15 6 0 -3.208030 -0.896940 -1.122300 16 6 0 -3.438990 -1.796170 -2.325010 17 1 0 -2.544620 -2.402660 -2.515850 18 1 0 -4.287960 -2.462050 -2.122900 19 1 0 -3.666180 -1.191280 -3.211980 20 6 0 -4.367890 0.024040 -0.811030 21 1 0 -4.132130 0.645190 0.057870 22 1 0 -4.573370 0.664510 -1.678230 23 1 0 -5.261790 -0.576850 -0.601150 24 6 0 -2.384350 1.240690 2.855390 25 6 0 2.559090 -1.641530 -0.403670 26 6 0 4.200800 -1.258500 1.350250 27 6 0 5.136550 -0.839320 0.398970 28 6 0 4.784610 -0.826750 -0.955940 29 6 0 2.921480 -1.658550 0.950420 30 6 0 3.507410 -1.232330 -1.352970 31 1 0 4.465230 -1.273970 2.409270 32 1 0 5.508750 -0.504310 -1.706610 33 1 0 3.238530 -1.223210 -2.411150 34 1 0 2.195680 -1.973780 1.700870 35 1 0 1.275260 -2.555710 -1.811840 36 1 0 6.134670 -0.525850 0.710170 37 1 0 -1.377150 1.543500 3.169580 38 1 0 -2.966650 2.113800 2.546160 39 1 0 -2.889500 0.711200 3.672610 40 1 0 0.255440 5.421850 -1.393520 41 8 0 0.045900 2.872250 -1.373830 42 6 0 0.681650 5.019990 -0.467540 43 1 0 0.188340 5.474450 0.403350 44 6 0 0.527750 3.526610 -0.409660 45 1 0 1.750710 5.273130 -0.411840 46 46 0 0.374270 0.979820 -0.080610 47 8 0 0.905590 2.912950 0.652600 48 1 0 0.433680 -0.431100 -2.260420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336093 0.000000 3 C 2.531690 1.506016 0.000000 4 C 2.896526 2.522168 1.524736 0.000000 5 C 1.504081 2.495834 3.036124 2.583284 0.000000 6 C 2.506078 2.824946 2.538510 1.395578 1.526801 7 H 1.089990 2.115648 3.517291 3.984248 2.210774 8 H 2.095414 1.092058 2.204672 3.501098 3.479783 9 O 2.436679 3.544416 4.135740 3.531251 1.428432 10 C 2.501870 3.489466 4.040841 3.592190 1.553037 11 O 3.676112 4.627105 4.918693 4.097973 2.382352 12 O 2.771566 3.657026 4.413977 4.321525 2.445364 13 O 3.550369 4.035092 3.737070 2.421719 2.333093 14 H 3.288211 3.228411 2.861777 2.526116 2.892633 15 C 3.529206 4.351762 4.504411 3.500929 2.362909 16 C 4.087321 4.697831 4.821032 4.004739 3.372688 17 H 3.616271 3.980300 4.067056 3.490043 3.258699 18 H 4.469039 5.228492 5.600248 4.944827 3.885310 19 H 5.050376 5.538889 5.420971 4.433542 4.240411 20 C 4.771595 5.722134 5.879790 4.751595 3.442085 21 H 4.822500 5.819181 5.981414 4.834359 3.376807 22 H 5.611829 6.423426 6.368846 5.099903 4.281083 23 H 5.144162 6.211327 6.573993 5.593660 3.970332 24 C 4.866804 5.779024 6.070288 5.308657 3.734863 25 C 3.654188 2.543171 1.526727 2.559797 4.190436 26 C 5.242799 4.328021 3.841961 4.716175 5.817392 27 C 6.212743 5.168476 4.341834 5.118755 6.709284 28 C 6.085185 4.950476 3.823900 4.504420 6.512841 29 C 3.865086 2.943292 2.557650 3.531824 4.494613 30 C 4.947374 3.798595 2.531145 3.247140 5.365635 31 H 5.729050 4.958658 4.714303 5.569256 6.322902 32 H 7.061517 5.907960 4.688836 5.248281 7.436408 33 H 5.249524 4.122862 2.718066 3.197344 5.574826 34 H 3.253445 2.598912 2.766765 3.698000 3.972274 35 H 3.176430 2.094008 1.105016 2.082911 3.765058 36 H 7.255870 6.231213 5.433168 6.170453 7.740322 37 H 5.046465 5.763750 5.936150 5.274450 4.076907 38 H 5.689696 6.594486 6.748080 5.791110 4.404367 39 H 5.093982 6.128952 6.652337 6.051412 4.129822 40 H 8.489815 8.509852 7.502952 6.233665 7.370525 41 O 6.030997 6.019738 5.030253 3.692488 4.982116 42 C 7.990922 8.001877 7.055013 5.894856 6.935329 43 H 8.296283 8.445391 7.649509 6.498218 7.171889 44 C 6.503249 6.504944 5.588129 4.423043 5.489571 45 H 8.484232 8.351522 7.320232 6.311578 7.566627 46 Pd 3.974720 3.943385 3.184104 2.137795 3.166247 47 O 5.918294 5.921622 5.154502 4.224541 5.037619 48 H 3.890546 3.434638 2.227373 1.091835 3.512355 6 7 8 9 10 6 C 0.000000 7 H 3.487712 0.000000 8 H 3.914095 2.427347 0.000000 9 O 2.303065 2.748421 4.427785 0.000000 10 C 2.567786 2.866671 4.357567 2.406466 0.000000 11 O 2.908129 4.085237 5.577048 2.762426 1.327183 12 O 3.551498 2.856794 4.299849 3.375598 1.209967 13 O 1.357789 4.383833 5.099043 2.294326 3.256245 14 H 2.593531 4.142483 4.063947 4.238261 2.658469 15 C 2.290956 4.058231 5.321094 1.436455 3.336025 16 C 3.181333 4.549836 5.522519 2.403959 4.637603 17 H 2.993071 4.149256 4.719271 2.641633 4.723041 18 H 4.049626 4.683125 5.944399 2.662847 5.056612 19 H 3.734083 5.598834 6.390477 3.359290 5.438136 20 C 3.457512 5.168741 6.703569 2.430985 3.873019 21 H 3.484845 5.218981 6.827628 2.671361 3.360658 22 H 3.950920 6.110170 7.431101 3.373559 4.778656 23 H 4.287795 5.331215 7.107142 2.707857 4.373999 24 C 4.244783 5.153303 6.654439 4.131726 2.365778 25 C 3.686884 4.534651 2.841115 5.458331 4.803293 26 C 5.597044 5.874652 4.313441 7.223377 5.851989 27 C 6.210569 6.951870 5.173857 8.076405 6.891455 28 C 5.769485 6.942691 5.050579 7.779317 6.964232 29 C 4.349212 4.550993 3.050031 5.879932 4.702981 30 C 4.571931 5.863961 4.022743 6.552345 6.032187 31 H 6.291718 6.221091 4.870728 7.741751 6.129564 32 H 6.565112 7.946451 6.003995 8.651082 7.939195 33 H 4.592083 6.212646 4.413833 6.602063 6.441574 34 H 4.189445 3.775927 2.695653 5.358107 4.004711 35 H 3.169077 4.070024 2.491712 4.617725 4.970864 36 H 7.246116 7.959756 6.187818 9.122409 7.823681 37 H 4.443177 5.413470 6.593935 4.780913 2.664178 38 H 4.683315 6.035554 7.532819 4.592567 3.238244 39 H 4.944751 5.148903 6.903665 4.391697 2.686663 40 H 6.216179 9.440016 9.489613 7.922681 7.179011 41 O 3.712503 7.024987 7.022976 5.616732 5.079667 42 C 5.891857 8.915311 8.949204 7.635736 6.592979 43 H 6.308841 9.141834 9.402072 7.828298 6.609835 44 C 4.428473 7.446780 7.464675 6.268280 5.251769 45 H 6.507774 9.428253 9.226469 8.395983 7.227419 46 Pd 2.185709 4.955672 4.922146 4.228822 3.225461 47 O 4.228233 6.800073 6.818777 6.015475 4.574068 48 H 2.122937 4.962501 4.319805 4.220772 4.556637 11 12 13 14 15 11 O 0.000000 12 O 2.246807 0.000000 13 O 3.109805 4.414972 0.000000 14 H 3.185238 2.885005 3.729028 0.000000 15 C 3.228548 4.477460 1.451995 4.673549 0.000000 16 C 4.717060 5.691823 2.412177 5.746256 1.519364 17 H 5.060666 5.675357 2.629663 5.495931 2.156221 18 H 5.166333 6.028915 3.362527 6.525132 2.148725 19 H 5.333218 6.557362 2.704018 6.314431 2.159468 20 C 3.268831 5.017633 2.414144 5.502245 1.513396 21 H 2.468111 4.467104 2.651795 5.069984 2.150564 22 H 4.074435 5.959425 2.681136 6.063232 2.147403 23 H 3.871468 5.410959 3.363851 6.326491 2.142892 24 C 1.439034 2.694605 4.442883 3.840332 4.590199 25 C 5.670134 4.917983 4.929033 2.862790 5.859225 26 C 6.716088 5.517221 6.888059 3.662965 7.818887 27 C 7.647633 6.711890 7.409757 4.476276 8.482311 28 C 7.660575 7.014218 6.857444 4.550696 7.994679 29 C 5.659623 4.480987 5.677954 2.744831 6.515145 30 C 6.755770 6.232251 5.644407 3.852675 6.727766 31 H 7.004499 5.596081 7.597158 4.131212 8.455357 32 H 8.562690 8.050641 7.548964 5.485672 8.745160 33 H 7.079833 6.811350 5.479963 4.433854 6.582228 34 H 5.082070 3.594939 5.542103 2.568304 6.191119 35 H 5.811652 5.408360 4.137141 3.929480 4.829790 36 H 8.540465 7.575691 8.427199 5.373973 9.527943 37 H 2.084331 2.713276 4.865742 3.369248 5.265748 38 H 2.029395 3.750977 4.591598 4.534475 4.751886 39 H 2.090685 2.697639 5.176188 4.571172 5.067419 40 H 6.424610 7.917633 5.969524 5.895070 7.210845 41 O 4.584061 5.920974 3.617523 3.773088 4.985792 42 C 5.907828 7.208920 5.855820 5.163114 7.111145 43 H 5.797411 7.159647 6.248776 5.460502 7.379536 44 C 4.710540 5.908266 4.531961 3.748115 5.833670 45 H 6.677130 7.730840 6.631040 5.470484 7.947554 46 Pd 3.259386 3.891759 2.924013 1.508444 4.176149 47 O 4.203496 5.019549 4.658117 2.854795 5.881105 48 H 4.875771 5.364679 2.634372 3.378421 3.843745 16 17 18 19 20 16 C 0.000000 17 H 1.097337 0.000000 18 H 1.097723 1.788064 0.000000 19 H 1.097371 1.791629 1.785374 0.000000 20 C 2.543257 3.481321 2.812123 2.781000 0.000000 21 H 3.481207 4.293438 3.799340 3.779107 1.093799 22 H 2.785694 3.771600 3.170894 2.572808 1.097479 23 H 2.789451 3.792449 2.611139 3.120886 1.097349 24 C 6.096829 6.492296 6.489791 6.661122 4.342500 25 C 6.300192 5.575704 7.107116 6.844218 7.136044 26 C 8.494882 7.858532 9.250424 9.094385 8.929641 27 C 9.048509 8.363048 9.890120 9.521076 9.619972 28 C 8.392957 7.657312 9.292337 8.754339 9.193101 29 C 7.155624 6.515134 7.878257 7.806483 7.685618 30 C 7.036707 6.272880 7.929237 7.410668 7.993279 31 H 9.228369 8.641108 9.928264 9.885602 9.491005 32 H 9.061643 8.313565 9.999078 9.322951 9.931225 33 H 6.702610 5.903125 7.633208 6.951070 7.872334 34 H 6.927392 6.358861 7.543024 7.688290 7.306256 35 H 4.802541 3.887227 5.572697 5.314122 6.285052 36 H 10.123290 9.447735 10.972984 10.577463 10.626391 37 H 6.752414 7.018496 7.247592 7.310471 5.205626 38 H 6.264125 6.797092 6.669662 6.676007 4.195390 39 H 6.523825 6.936289 6.753750 7.184723 4.770834 40 H 8.161881 8.385876 9.128546 7.900594 7.130977 41 O 5.902825 5.986625 6.913625 5.802638 5.283047 42 C 8.178625 8.348660 9.133354 8.063216 7.111635 43 H 8.571078 8.834006 9.455540 8.506462 7.207005 44 C 6.909094 7.002267 7.873392 6.906557 6.032942 45 H 8.975980 9.044030 9.961238 8.886624 8.071528 46 Pd 5.223447 5.088367 6.144413 5.553773 4.892352 47 O 7.065221 7.085107 7.972891 7.258152 6.188506 48 H 4.106721 3.580861 5.141746 4.276937 5.036165 21 22 23 24 25 21 H 0.000000 22 H 1.791399 0.000000 23 H 1.789922 1.781852 0.000000 24 C 3.351936 5.067297 4.850854 0.000000 25 C 7.086221 7.603572 7.895486 6.585307 0.000000 26 C 8.644767 9.479226 9.685722 7.202472 2.432727 27 C 9.393005 10.042849 10.449622 8.180732 2.816216 28 C 9.094101 9.503544 10.055768 8.378218 2.433476 29 C 7.473773 8.275215 8.399009 6.339269 1.401847 30 C 7.992379 8.306792 8.825744 7.651076 1.402828 31 H 9.117393 10.107505 10.206053 7.310218 3.417763 32 H 9.868197 10.149684 10.827365 9.282128 3.419271 33 H 7.994599 8.070095 8.714891 8.088512 2.160233 34 H 7.042701 8.012423 7.928718 5.713354 2.161376 35 H 6.556023 6.677884 6.936475 7.041906 2.113501 36 H 10.353937 11.035558 11.471768 8.960822 3.907704 37 H 4.252013 5.872794 5.814182 1.097662 6.197299 38 H 3.115565 4.746310 4.734219 1.094083 7.303273 39 H 3.822935 5.609731 5.054884 1.096989 7.199898 40 H 6.646336 6.784597 8.188533 6.519496 7.495195 41 O 4.946261 5.128785 6.376904 5.143385 5.256572 42 C 6.525903 6.931898 8.164983 5.892820 6.921323 43 H 6.489035 7.081128 8.205557 5.527744 7.543799 44 C 5.498695 5.985174 7.098861 4.936224 5.553022 45 H 7.499751 7.926986 9.134181 6.635818 6.961758 46 Pd 4.520929 5.208738 5.870209 4.037095 3.427723 47 O 5.556533 6.364531 7.196330 4.297958 4.959139 48 H 5.232541 5.158474 5.934037 6.075170 3.070835 26 27 28 29 30 26 C 0.000000 27 C 1.398669 0.000000 28 C 2.417800 1.399929 0.000000 29 C 1.398772 2.425236 2.792374 0.000000 30 C 2.790855 2.424427 1.397629 2.414660 0.000000 31 H 1.091644 2.163538 3.409787 2.158543 3.882474 32 H 3.409388 2.164309 1.091720 3.884076 2.158804 33 H 3.882697 3.412715 2.159903 3.404437 1.091845 34 H 2.157560 3.410375 3.882895 1.090564 3.405337 35 H 4.498928 4.768987 4.004673 3.338415 2.635221 36 H 2.164794 1.091491 2.165439 3.415453 3.414404 37 H 6.501899 7.468762 7.784940 5.801380 7.212324 38 H 8.010927 8.887811 8.999643 7.172662 8.265183 39 H 7.716568 8.805584 9.092894 6.840579 8.363864 40 H 8.229290 8.138827 7.729803 7.920473 7.406421 41 O 6.461184 6.544715 6.025994 5.848012 5.369363 42 C 7.423491 7.411376 7.159412 7.185426 6.918122 43 H 7.894876 8.021751 7.916975 7.658265 7.686468 44 C 6.283777 6.399708 6.113184 5.870745 5.693480 45 H 7.195144 7.034442 6.834408 7.160631 6.803876 46 Pd 4.658301 5.120408 4.845719 3.809501 4.040925 47 O 5.361541 5.660820 5.623127 5.005110 5.289152 48 H 5.283249 5.418116 4.559474 4.243262 3.303521 31 32 33 34 35 31 H 0.000000 32 H 4.315296 0.000000 33 H 4.974316 2.483363 0.000000 34 H 2.478391 4.974605 4.308085 0.000000 35 H 5.443945 4.705502 2.447276 3.677628 0.000000 36 H 2.496729 2.496611 4.314693 4.312033 5.839069 37 H 6.530667 8.682533 7.752660 5.224316 6.975195 38 H 8.168755 9.837325 8.614802 6.638710 7.667483 39 H 7.721980 10.047093 8.849115 6.079139 7.622147 40 H 8.775964 7.925570 7.354673 8.248341 8.053353 41 O 7.143771 6.430757 5.295443 6.128568 5.582645 42 C 7.887043 7.440032 7.020883 7.477106 7.716913 43 H 8.237516 8.276730 7.879322 7.822346 8.400710 44 C 6.818774 6.537641 5.823666 6.122958 6.286453 45 H 7.628355 7.012710 6.957965 7.561696 7.967232 46 Pd 5.292922 5.586538 4.299854 3.900636 4.038429 47 O 5.769508 6.199405 5.651282 5.161718 6.009689 48 H 6.226542 5.105722 2.918448 4.601774 2.328830 36 37 38 39 40 36 H 0.000000 37 H 8.170578 0.000000 38 H 9.652597 1.800112 0.000000 39 H 9.578204 1.798045 1.800591 0.000000 40 H 8.623572 6.207160 6.070102 7.599115 0.000000 41 O 7.277586 4.942997 5.001702 6.225212 2.558272 42 C 7.866306 5.436293 5.553235 6.961295 1.095712 43 H 8.453199 5.055211 5.083263 6.545969 1.798892 44 C 7.008138 4.513572 4.789962 6.022380 2.152689 45 H 7.355690 6.043196 6.401923 7.682805 1.794894 46 Pd 6.006212 3.734828 4.398588 4.981065 4.633517 47 O 6.258749 3.663534 4.383886 5.326431 3.302103 48 H 6.429204 6.055002 6.414201 6.895594 5.919486 41 42 43 44 45 41 O 0.000000 42 C 2.416263 0.000000 43 H 3.154378 1.099244 0.000000 44 C 1.260948 1.502404 2.137818 0.000000 45 H 3.097745 1.100033 1.773715 2.132128 0.000000 46 Pd 2.315499 4.070279 4.524432 2.572541 4.520709 47 O 2.201623 2.396765 2.671677 1.283642 2.723547 48 H 3.442170 5.743717 6.483162 4.370084 6.139223 46 47 48 46 Pd 0.000000 47 O 2.134687 0.000000 48 H 2.597267 4.459939 0.000000 Stoichiometry C19H22O6Pd Framework group C1[X(C19H22O6Pd)] Deg. of freedom 138 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.766683 -2.764029 0.612371 2 6 0 0.435367 -2.960470 0.063161 3 6 0 1.149178 -2.008561 -0.860109 4 6 0 0.289610 -0.809990 -1.246619 5 6 0 -1.541371 -1.485598 0.445841 6 6 0 -0.975140 -0.629948 -0.684809 7 1 0 -1.221204 -3.517798 1.255271 8 1 0 0.963266 -3.894631 0.266281 9 8 0 -2.882861 -1.715616 0.012351 10 6 0 -1.609850 -0.730568 1.801261 11 8 0 -2.298699 0.398543 1.691661 12 8 0 -1.113451 -1.135218 2.827841 13 8 0 -2.021479 -0.096307 -1.365979 14 1 0 0.807211 0.088629 1.056821 15 6 0 -3.208030 -0.896936 -1.122299 16 6 0 -3.438992 -1.796165 -2.325009 17 1 0 -2.544622 -2.402656 -2.515849 18 1 0 -4.287962 -2.462044 -2.122899 19 1 0 -3.666181 -1.191275 -3.211979 20 6 0 -4.367889 0.024046 -0.811029 21 1 0 -4.132129 0.645195 0.057871 22 1 0 -4.573368 0.664516 -1.678229 23 1 0 -5.261790 -0.576843 -0.601149 24 6 0 -2.384348 1.240693 2.855391 25 6 0 2.559089 -1.641533 -0.403669 26 6 0 4.200799 -1.258505 1.350251 27 6 0 5.136550 -0.839326 0.398971 28 6 0 4.784610 -0.826756 -0.955939 29 6 0 2.921479 -1.658553 0.950421 30 6 0 3.507409 -1.232334 -1.352969 31 1 0 4.465229 -1.273975 2.409271 32 1 0 5.508750 -0.504316 -1.706609 33 1 0 3.238529 -1.223214 -2.411149 34 1 0 2.195678 -1.973782 1.700871 35 1 0 1.275258 -2.555711 -1.811839 36 1 0 6.134670 -0.525857 0.710171 37 1 0 -1.377147 1.543502 3.169581 38 1 0 -2.966647 2.113804 2.546161 39 1 0 -2.889498 0.711204 3.672611 40 1 0 0.255447 5.421850 -1.393519 41 8 0 0.045904 2.872250 -1.373829 42 6 0 0.681657 5.019990 -0.467539 43 1 0 0.188347 5.474450 0.403351 44 6 0 0.527755 3.526610 -0.409659 45 1 0 1.750717 5.273128 -0.411839 46 46 0 0.374272 0.979820 -0.080609 47 8 0 0.905594 2.912949 0.652601 48 1 0 0.433680 -0.431100 -2.260419 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2311817 0.1666217 0.1300129 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 8 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 8 No pseudopotential on this center. 12 8 No pseudopotential on this center. 13 8 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 6 No pseudopotential on this center. 30 6 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 8 No pseudopotential on this center. 42 6 No pseudopotential on this center. 43 1 No pseudopotential on this center. 44 6 No pseudopotential on this center. 45 1 No pseudopotential on this center. 46 46 18 F and up 2 13.2700000 -31.92955431 0.00000000 2 6.6300000 -5.39821694 0.00000000 S - F 2 12.4300000 240.22904033 0.00000000 2 6.1707594 35.17194347 0.00000000 2 13.2700000 31.92955431 0.00000000 2 6.6300000 5.39821694 0.00000000 P - F 2 11.0800000 170.41727605 0.00000000 2 5.8295541 28.47213287 0.00000000 2 13.2700000 31.92955431 0.00000000 2 6.6300000 5.39821694 0.00000000 D - F 2 9.5100000 69.01384488 0.00000000 2 4.1397811 11.75086158 0.00000000 2 13.2700000 31.92955431 0.00000000 2 6.6300000 5.39821694 0.00000000 47 8 No pseudopotential on this center. 48 1 No pseudopotential on this center. ====================================================================================================== There are 1078 symmetry adapted cartesian basis functions of A symmetry. There are 947 symmetry adapted basis functions of A symmetry. 947 basis functions, 1525 primitive gaussians, 1078 cartesian basis functions 101 alpha electrons 101 beta electrons nuclear repulsion energy 2785.4264187989 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 2785.4218305027 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 71253 NPrTT= 214160 LenC2= 60782 LenP2D= 126825. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 947 RedAO= T EigKep= 5.47D-06 NBF= 947 NBsUse= 947 1.00D-06 EigRej= -1.00D+00 NBFU= 947 Defaulting to unpruned grid for atomic number 46. ExpMin= 3.70D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 46. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Inv3: Mode=1 IEnd= 33747948. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 241. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1347 170. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 241. Iteration 1 A^-1*A deviation from orthogonality is 1.48D-14 for 2056 1976. EnCoef did 100 forward-backward iterations EnCoef did 5 forward-backward iterations Error on total polarization charges = 0.05311 SCF Done: E(RM06) = -1316.26369050 A.U. after 18 cycles NFock= 18 Conv=0.71D-08 -V/T= 2.0699 SMD-CDS (non-electrostatic) energy (kcal/mol) = -2.88 (included in total energy above) ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.26558 -19.25799 -19.23809 -19.20769 -19.19742 Alpha occ. eigenvalues -- -19.18608 -10.37998 -10.36565 -10.35268 -10.34793 Alpha occ. eigenvalues -- -10.33716 -10.28957 -10.27691 -10.27046 -10.25695 Alpha occ. eigenvalues -- -10.25410 -10.24900 -10.24300 -10.24270 -10.24155 Alpha occ. eigenvalues -- -10.24145 -10.24085 -10.23076 -10.23046 -10.22796 Alpha occ. eigenvalues -- -3.48081 -2.18345 -2.17953 -2.15410 -1.15006 Alpha occ. eigenvalues -- -1.13576 -1.08726 -1.05494 -1.05317 -0.98968 Alpha occ. eigenvalues -- -0.88585 -0.86475 -0.81987 -0.78700 -0.76878 Alpha occ. eigenvalues -- -0.75835 -0.75530 -0.74250 -0.72437 -0.71202 Alpha occ. eigenvalues -- -0.67557 -0.63455 -0.62334 -0.61434 -0.60206 Alpha occ. eigenvalues -- -0.59371 -0.55934 -0.55165 -0.53996 -0.52607 Alpha occ. eigenvalues -- -0.52442 -0.50786 -0.50341 -0.49325 -0.48668 Alpha occ. eigenvalues -- -0.47973 -0.47654 -0.47167 -0.46795 -0.46467 Alpha occ. eigenvalues -- -0.46051 -0.45099 -0.44522 -0.43477 -0.42990 Alpha occ. eigenvalues -- -0.42628 -0.42090 -0.41346 -0.40724 -0.40244 Alpha occ. eigenvalues -- -0.39938 -0.39813 -0.39528 -0.38863 -0.38821 Alpha occ. eigenvalues -- -0.38278 -0.37939 -0.37634 -0.37187 -0.36051 Alpha occ. eigenvalues -- -0.35768 -0.34667 -0.34089 -0.33329 -0.32648 Alpha occ. eigenvalues -- -0.32124 -0.30633 -0.30014 -0.29134 -0.28760 Alpha occ. eigenvalues -- -0.28537 -0.28237 -0.27358 -0.27036 -0.26638 Alpha occ. eigenvalues -- -0.25378 Alpha virt. eigenvalues -- -0.06784 -0.03918 -0.01447 -0.00920 -0.00667 Alpha virt. eigenvalues -- 0.00478 0.00865 0.02174 0.02626 0.03711 Alpha virt. eigenvalues -- 0.04270 0.05606 0.06003 0.06465 0.06912 Alpha virt. eigenvalues -- 0.08059 0.08126 0.08564 0.08788 0.08831 Alpha virt. eigenvalues -- 0.09296 0.09727 0.09983 0.10775 0.11147 Alpha virt. eigenvalues -- 0.11264 0.11873 0.12098 0.12622 0.12934 Alpha virt. eigenvalues -- 0.13259 0.13545 0.13890 0.14040 0.14956 Alpha virt. eigenvalues -- 0.15220 0.15658 0.16232 0.16659 0.16829 Alpha virt. eigenvalues -- 0.17639 0.17670 0.18008 0.18924 0.19233 Alpha virt. eigenvalues -- 0.19482 0.19940 0.20636 0.20950 0.21180 Alpha virt. eigenvalues -- 0.21856 0.22151 0.22638 0.22768 0.23102 Alpha virt. eigenvalues -- 0.23914 0.24090 0.24281 0.24604 0.25117 Alpha virt. eigenvalues -- 0.25859 0.26207 0.26554 0.27125 0.27204 Alpha virt. eigenvalues -- 0.27504 0.27778 0.28529 0.28942 0.29188 Alpha virt. eigenvalues -- 0.29637 0.30266 0.30498 0.30829 0.31283 Alpha virt. eigenvalues -- 0.31793 0.32141 0.32194 0.32455 0.33204 Alpha virt. eigenvalues -- 0.33493 0.34080 0.34223 0.34820 0.34964 Alpha virt. eigenvalues -- 0.35043 0.35764 0.35912 0.35997 0.36200 Alpha virt. eigenvalues -- 0.36765 0.36931 0.37191 0.37319 0.37629 Alpha virt. eigenvalues -- 0.37878 0.38211 0.38672 0.39004 0.39329 Alpha virt. eigenvalues -- 0.39687 0.39989 0.40325 0.40676 0.40729 Alpha virt. eigenvalues -- 0.40863 0.41502 0.41615 0.41844 0.42228 Alpha virt. eigenvalues -- 0.42589 0.43047 0.43239 0.43387 0.43473 Alpha virt. eigenvalues -- 0.43946 0.44278 0.44615 0.44970 0.45592 Alpha virt. eigenvalues -- 0.45798 0.46694 0.47098 0.47290 0.47815 Alpha virt. eigenvalues -- 0.48281 0.48518 0.49017 0.49429 0.49668 Alpha virt. eigenvalues -- 0.50208 0.50348 0.51583 0.51662 0.52365 Alpha virt. eigenvalues -- 0.52854 0.53271 0.53730 0.54142 0.54547 Alpha virt. eigenvalues -- 0.55197 0.55601 0.55754 0.56736 0.57230 Alpha virt. eigenvalues -- 0.57608 0.58033 0.58426 0.58940 0.59879 Alpha virt. eigenvalues -- 0.60330 0.60732 0.61092 0.61591 0.61772 Alpha virt. eigenvalues -- 0.63102 0.63429 0.63807 0.64110 0.64385 Alpha virt. eigenvalues -- 0.64839 0.66269 0.66690 0.67021 0.67678 Alpha virt. eigenvalues -- 0.68467 0.68646 0.68942 0.69628 0.70114 Alpha virt. eigenvalues -- 0.71654 0.71792 0.72186 0.72635 0.73915 Alpha virt. eigenvalues -- 0.74814 0.75178 0.75720 0.76872 0.77410 Alpha virt. eigenvalues -- 0.78526 0.78721 0.79190 0.80087 0.80464 Alpha virt. eigenvalues -- 0.81233 0.81834 0.82140 0.82654 0.82854 Alpha virt. eigenvalues -- 0.83577 0.83849 0.84546 0.85063 0.85407 Alpha virt. eigenvalues -- 0.86054 0.86723 0.87427 0.88011 0.88514 Alpha virt. eigenvalues -- 0.89161 0.89653 0.90489 0.91106 0.91751 Alpha virt. eigenvalues -- 0.92514 0.93189 0.94238 0.94539 0.94867 Alpha virt. eigenvalues -- 0.95329 0.95996 0.96400 0.97368 0.97701 Alpha virt. eigenvalues -- 0.98401 1.00175 1.00220 1.01019 1.01320 Alpha virt. eigenvalues -- 1.02041 1.02496 1.02912 1.03364 1.04177 Alpha virt. eigenvalues -- 1.04741 1.04932 1.06240 1.06475 1.07347 Alpha virt. eigenvalues -- 1.07627 1.08193 1.08434 1.09550 1.10940 Alpha virt. eigenvalues -- 1.11028 1.11764 1.12605 1.13739 1.13881 Alpha virt. eigenvalues -- 1.15843 1.16498 1.16813 1.17196 1.17853 Alpha virt. eigenvalues -- 1.18732 1.19487 1.19587 1.20687 1.21023 Alpha virt. eigenvalues -- 1.21772 1.22454 1.23710 1.23937 1.24264 Alpha virt. eigenvalues -- 1.24524 1.25112 1.26381 1.26452 1.27193 Alpha virt. eigenvalues -- 1.27880 1.28469 1.29797 1.30378 1.30691 Alpha virt. eigenvalues -- 1.32140 1.33217 1.35410 1.35647 1.36358 Alpha virt. eigenvalues -- 1.36774 1.37329 1.39145 1.39485 1.40788 Alpha virt. eigenvalues -- 1.41545 1.42659 1.43939 1.44013 1.44100 Alpha virt. eigenvalues -- 1.45700 1.45824 1.46251 1.46666 1.47318 Alpha virt. eigenvalues -- 1.48037 1.48855 1.49514 1.49737 1.50166 Alpha virt. eigenvalues -- 1.50607 1.51141 1.51377 1.51562 1.52830 Alpha virt. eigenvalues -- 1.52940 1.53629 1.53977 1.54171 1.54919 Alpha virt. eigenvalues -- 1.55771 1.56267 1.56427 1.57143 1.57407 Alpha virt. eigenvalues -- 1.58159 1.58171 1.58987 1.59669 1.60574 Alpha virt. eigenvalues -- 1.60971 1.61581 1.62090 1.62344 1.63083 Alpha virt. eigenvalues -- 1.63637 1.64171 1.65463 1.65510 1.66363 Alpha virt. eigenvalues -- 1.67293 1.67640 1.68381 1.69317 1.69375 Alpha virt. eigenvalues -- 1.70216 1.71197 1.72121 1.72509 1.72998 Alpha virt. eigenvalues -- 1.73722 1.74392 1.74988 1.75377 1.76313 Alpha virt. eigenvalues -- 1.77458 1.78979 1.79118 1.80685 1.80836 Alpha virt. eigenvalues -- 1.82185 1.82728 1.83506 1.84634 1.85060 Alpha virt. eigenvalues -- 1.86195 1.86805 1.87775 1.88008 1.89045 Alpha virt. eigenvalues -- 1.89751 1.90142 1.91081 1.91928 1.92765 Alpha virt. eigenvalues -- 1.92994 1.93481 1.94320 1.94426 1.97084 Alpha virt. eigenvalues -- 1.97512 1.98343 1.98950 1.99749 2.00037 Alpha virt. eigenvalues -- 2.00468 2.00853 2.01509 2.02534 2.03088 Alpha virt. eigenvalues -- 2.03483 2.04392 2.05099 2.05459 2.05760 Alpha virt. eigenvalues -- 2.06377 2.07271 2.07690 2.08525 2.08669 Alpha virt. eigenvalues -- 2.10243 2.10411 2.10733 2.11572 2.11836 Alpha virt. eigenvalues -- 2.11881 2.13143 2.13366 2.13852 2.14808 Alpha virt. eigenvalues -- 2.16884 2.17020 2.17503 2.17746 2.18171 Alpha virt. eigenvalues -- 2.18684 2.19286 2.19817 2.19933 2.20617 Alpha virt. eigenvalues -- 2.22283 2.23088 2.24224 2.24801 2.25014 Alpha virt. eigenvalues -- 2.26221 2.26660 2.27243 2.27899 2.28557 Alpha virt. eigenvalues -- 2.28964 2.29231 2.29565 2.30098 2.30712 Alpha virt. eigenvalues -- 2.30803 2.32361 2.32689 2.33649 2.33924 Alpha virt. eigenvalues -- 2.34572 2.35257 2.35858 2.36626 2.37179 Alpha virt. eigenvalues -- 2.38106 2.38484 2.39298 2.39498 2.40051 Alpha virt. eigenvalues -- 2.40067 2.41541 2.42885 2.43318 2.43698 Alpha virt. eigenvalues -- 2.44297 2.45353 2.46316 2.46649 2.47723 Alpha virt. eigenvalues -- 2.48603 2.48995 2.49581 2.49726 2.50149 Alpha virt. eigenvalues -- 2.50435 2.51043 2.51974 2.52858 2.53111 Alpha virt. eigenvalues -- 2.53430 2.54960 2.55403 2.56024 2.56296 Alpha virt. eigenvalues -- 2.57405 2.58288 2.58550 2.58963 2.59945 Alpha virt. eigenvalues -- 2.60508 2.61328 2.62028 2.62678 2.63536 Alpha virt. eigenvalues -- 2.63757 2.64628 2.64859 2.65419 2.65527 Alpha virt. eigenvalues -- 2.66712 2.67886 2.68095 2.68728 2.69352 Alpha virt. eigenvalues -- 2.70057 2.70949 2.72124 2.72924 2.73300 Alpha virt. eigenvalues -- 2.73875 2.74409 2.75173 2.75648 2.76345 Alpha virt. eigenvalues -- 2.76550 2.77710 2.77824 2.78478 2.78955 Alpha virt. eigenvalues -- 2.79652 2.80385 2.80651 2.81277 2.82028 Alpha virt. eigenvalues -- 2.82209 2.82594 2.82946 2.83724 2.84868 Alpha virt. eigenvalues -- 2.85229 2.85817 2.87088 2.87677 2.87766 Alpha virt. eigenvalues -- 2.88330 2.89916 2.90755 2.91653 2.92606 Alpha virt. eigenvalues -- 2.93123 2.93853 2.94137 2.95620 2.95799 Alpha virt. eigenvalues -- 2.96891 2.96984 2.97977 2.99261 2.99809 Alpha virt. eigenvalues -- 3.01445 3.01888 3.02196 3.03419 3.04198 Alpha virt. eigenvalues -- 3.05086 3.05638 3.05836 3.06693 3.07349 Alpha virt. eigenvalues -- 3.08107 3.08639 3.09149 3.09697 3.10000 Alpha virt. eigenvalues -- 3.10474 3.10584 3.10769 3.11248 3.11633 Alpha virt. eigenvalues -- 3.12456 3.12834 3.13612 3.14116 3.14703 Alpha virt. eigenvalues -- 3.15432 3.16074 3.16920 3.17255 3.17448 Alpha virt. eigenvalues -- 3.17833 3.18387 3.19079 3.19373 3.19649 Alpha virt. eigenvalues -- 3.20338 3.21222 3.21711 3.22280 3.22435 Alpha virt. eigenvalues -- 3.22775 3.23213 3.24330 3.25331 3.25564 Alpha virt. eigenvalues -- 3.26060 3.26441 3.26694 3.26906 3.27720 Alpha virt. eigenvalues -- 3.28040 3.28165 3.29285 3.29592 3.30274 Alpha virt. eigenvalues -- 3.30700 3.31808 3.32275 3.32796 3.33195 Alpha virt. eigenvalues -- 3.33610 3.34139 3.34631 3.35346 3.35707 Alpha virt. eigenvalues -- 3.35815 3.37124 3.37542 3.38196 3.38351 Alpha virt. eigenvalues -- 3.39036 3.39276 3.40028 3.40421 3.41171 Alpha virt. eigenvalues -- 3.41911 3.42458 3.43206 3.43790 3.43976 Alpha virt. eigenvalues -- 3.44226 3.44995 3.45268 3.46429 3.46786 Alpha virt. eigenvalues -- 3.47317 3.48131 3.48725 3.49566 3.49788 Alpha virt. eigenvalues -- 3.51013 3.51541 3.51903 3.52936 3.53337 Alpha virt. eigenvalues -- 3.54009 3.54304 3.55455 3.55959 3.56526 Alpha virt. eigenvalues -- 3.56969 3.57764 3.58382 3.59226 3.60312 Alpha virt. eigenvalues -- 3.61354 3.62503 3.63401 3.64580 3.64739 Alpha virt. eigenvalues -- 3.66251 3.66882 3.67956 3.68511 3.70380 Alpha virt. eigenvalues -- 3.70796 3.72195 3.73173 3.73584 3.73751 Alpha virt. eigenvalues -- 3.74465 3.76811 3.77865 3.78871 3.79898 Alpha virt. eigenvalues -- 3.80436 3.81415 3.83180 3.83602 3.84402 Alpha virt. eigenvalues -- 3.85228 3.86005 3.86704 3.87792 3.88917 Alpha virt. eigenvalues -- 3.89911 3.90434 3.91854 3.93384 3.94661 Alpha virt. eigenvalues -- 3.94833 3.95424 3.95642 3.97675 3.99254 Alpha virt. eigenvalues -- 4.00223 4.01375 4.02162 4.03262 4.03875 Alpha virt. eigenvalues -- 4.04731 4.05897 4.07010 4.08110 4.09198 Alpha virt. eigenvalues -- 4.10551 4.10718 4.11573 4.13325 4.14244 Alpha virt. eigenvalues -- 4.14990 4.16186 4.16449 4.17510 4.18013 Alpha virt. eigenvalues -- 4.18318 4.19299 4.20486 4.21129 4.21861 Alpha virt. eigenvalues -- 4.23861 4.24128 4.24944 4.26693 4.26964 Alpha virt. eigenvalues -- 4.28097 4.29022 4.29683 4.30637 4.31474 Alpha virt. eigenvalues -- 4.32587 4.34472 4.35655 4.39364 4.41765 Alpha virt. eigenvalues -- 4.42678 4.44031 4.44569 4.45818 4.47669 Alpha virt. eigenvalues -- 4.50626 4.51322 4.53339 4.58191 4.58517 Alpha virt. eigenvalues -- 4.61978 4.63217 4.69006 4.70278 4.71339 Alpha virt. eigenvalues -- 4.74194 4.74648 4.77638 4.78161 4.78502 Alpha virt. eigenvalues -- 4.80273 4.82277 4.82936 4.87632 4.89699 Alpha virt. eigenvalues -- 4.93137 4.93246 4.95047 4.98233 5.00893 Alpha virt. eigenvalues -- 5.01719 5.03976 5.05919 5.10370 5.12660 Alpha virt. eigenvalues -- 5.15575 5.17538 5.18188 5.21490 5.22264 Alpha virt. eigenvalues -- 5.22732 5.26433 5.30075 5.30198 5.31789 Alpha virt. eigenvalues -- 5.37631 5.38771 5.41053 5.41638 5.43968 Alpha virt. eigenvalues -- 5.46302 5.48148 5.50231 5.52931 5.53717 Alpha virt. eigenvalues -- 5.56085 5.57758 5.58209 5.60172 5.63645 Alpha virt. eigenvalues -- 5.68370 5.79899 5.80342 5.82961 5.83337 Alpha virt. eigenvalues -- 5.89691 5.90645 5.93303 5.95924 5.96574 Alpha virt. eigenvalues -- 6.02250 6.03862 6.04451 6.09908 6.11558 Alpha virt. eigenvalues -- 6.17254 6.20247 6.25662 6.26952 6.27215 Alpha virt. eigenvalues -- 6.37504 6.41769 6.43228 6.44343 6.55075 Alpha virt. eigenvalues -- 6.58973 6.65361 6.70975 6.73234 6.75659 Alpha virt. eigenvalues -- 6.76479 6.78532 6.82038 6.84784 6.85388 Alpha virt. eigenvalues -- 6.87568 6.89827 6.92191 6.97542 6.99829 Alpha virt. eigenvalues -- 7.00372 7.04565 7.07440 7.08804 7.15594 Alpha virt. eigenvalues -- 7.17966 7.20360 7.21847 7.27429 7.28386 Alpha virt. eigenvalues -- 7.32912 7.46760 7.50040 7.51390 22.12321 Alpha virt. eigenvalues -- 22.28391 22.28858 22.30525 22.35337 22.37021 Alpha virt. eigenvalues -- 22.51529 22.55046 22.62599 22.67128 22.71796 Alpha virt. eigenvalues -- 22.74473 22.76181 22.88809 22.92633 23.05393 Alpha virt. eigenvalues -- 23.18233 23.33231 23.42857 32.53401 43.73285 Alpha virt. eigenvalues -- 43.87948 43.98002 44.21738 44.47300 44.53427 Alpha virt. eigenvalues -- 106.27894 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.816822 -0.034328 0.352380 -0.435565 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0.488706 0.000684 -0.000070 35 H 0.000007 -0.000025 0.004602 0.000684 0.571625 -0.000001 36 H -0.005950 -0.006352 -0.000024 -0.000070 -0.000001 0.522423 37 H -0.000000 0.000000 -0.000000 0.000019 0.000000 -0.000000 38 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 39 H 0.000000 0.000000 0.000000 -0.000004 -0.000000 0.000000 40 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 41 O 0.000000 0.000000 -0.000022 -0.000003 -0.000007 0.000000 42 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 43 H -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 44 C 0.000000 0.000000 -0.000001 0.000007 0.000009 -0.000000 45 H 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 46 Pd 0.000043 0.000109 -0.001547 -0.000260 0.003346 -0.000081 47 O -0.000001 -0.000000 -0.000009 -0.000040 -0.000010 -0.000000 48 H -0.000001 -0.000020 0.001038 -0.000021 -0.009083 0.000001 37 38 39 40 41 42 1 C 0.000061 0.000066 0.000028 0.000000 -0.000018 -0.000001 2 C -0.000119 -0.000002 0.000011 0.000000 -0.000027 0.000000 3 C 0.000097 0.000004 0.000002 -0.000000 0.000813 -0.000003 4 C -0.000523 -0.000099 0.000026 -0.000001 0.004095 0.000145 5 C -0.001385 0.002864 -0.001148 0.000001 0.000502 0.000009 6 C 0.000955 -0.000559 0.000567 0.000036 -0.011949 -0.000148 7 H 0.000006 -0.000001 0.000004 -0.000000 -0.000000 -0.000000 8 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 9 O -0.000091 -0.000053 0.000024 -0.000000 -0.000005 -0.000000 10 C 0.000249 0.005032 -0.016029 -0.000000 0.000300 0.000007 11 O -0.042287 -0.029809 -0.026064 -0.000000 -0.000071 0.000026 12 O 0.002509 0.001292 0.004378 0.000000 0.000002 0.000000 13 O -0.000047 0.000074 -0.000024 -0.000002 -0.000905 -0.000013 14 H 0.001301 -0.000015 0.000013 0.000001 -0.006116 -0.000110 15 C 0.000101 -0.000629 0.000123 0.000000 -0.000218 -0.000004 16 C -0.000001 -0.000005 0.000004 -0.000000 0.000002 -0.000000 17 H 0.000000 -0.000000 -0.000000 0.000000 -0.000002 0.000000 18 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 19 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 20 C -0.000062 0.001196 -0.000027 -0.000000 -0.000016 0.000002 21 H 0.000225 -0.000546 -0.000128 0.000000 0.000010 0.000000 22 H 0.000004 -0.000026 -0.000007 0.000000 0.000002 -0.000000 23 H -0.000004 -0.000008 0.000007 -0.000000 0.000000 0.000000 24 C 0.410447 0.389228 0.411431 -0.000001 -0.000152 -0.000091 25 C -0.000025 0.000000 0.000002 0.000000 0.000119 0.000007 26 C 0.000000 -0.000000 -0.000000 0.000000 -0.000003 -0.000001 27 C -0.000000 -0.000000 -0.000000 -0.000000 0.000002 -0.000000 28 C 0.000000 0.000000 0.000000 -0.000000 -0.000010 -0.000003 29 C -0.000006 -0.000000 0.000001 0.000000 -0.000010 0.000002 30 C -0.000002 -0.000000 0.000000 -0.000000 -0.000055 0.000005 31 H -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 H -0.000000 -0.000000 0.000000 0.000000 -0.000022 -0.000000 34 H 0.000019 -0.000000 -0.000004 0.000000 -0.000003 -0.000000 35 H 0.000000 0.000000 -0.000000 0.000000 -0.000007 -0.000000 36 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 37 H 0.553566 -0.022192 -0.039384 0.000000 -0.000097 -0.000062 38 H -0.022192 0.534410 -0.019944 -0.000000 0.000022 0.000011 39 H -0.039384 -0.019944 0.544453 -0.000000 -0.000003 0.000001 40 H 0.000000 -0.000000 -0.000000 0.560306 0.006314 0.428920 41 O -0.000097 0.000022 -0.000003 0.006314 8.285683 -0.041251 42 C -0.000062 0.000011 0.000001 0.428920 -0.041251 5.005260 43 H 0.000032 0.000003 0.000000 -0.022508 0.000336 0.397152 44 C 0.000085 0.000041 0.000014 -0.069607 0.321337 0.212353 45 H -0.000001 -0.000000 -0.000000 -0.021955 -0.000298 0.388670 46 Pd -0.001493 -0.000781 0.001182 0.000401 0.119526 0.000143 47 O 0.001210 -0.000041 0.000048 0.004342 -0.115508 -0.034589 48 H 0.000002 -0.000001 -0.000000 0.000002 -0.000223 0.000008 43 44 45 46 47 48 1 C 0.000000 0.000110 -0.000000 -0.007924 -0.000008 -0.005201 2 C -0.000000 -0.000062 0.000000 -0.016503 0.000036 0.014336 3 C 0.000000 -0.000174 -0.000000 0.093623 0.000014 -0.059079 4 C -0.000008 -0.000232 -0.000012 -0.028075 -0.005031 0.499342 5 C -0.000001 -0.000619 0.000000 0.097944 -0.000498 0.014307 6 C 0.000016 0.004609 0.000009 0.021672 -0.007130 -0.088952 7 H 0.000000 0.000000 -0.000000 0.000009 0.000000 -0.000003 8 H -0.000000 -0.000000 0.000000 -0.000159 0.000000 0.000067 9 O 0.000000 -0.000005 0.000000 -0.000454 -0.000000 -0.000112 10 C -0.000001 0.000100 0.000000 -0.018501 -0.000060 0.000073 11 O -0.000003 0.000118 -0.000000 -0.005961 -0.000254 0.000033 12 O -0.000000 -0.000007 -0.000000 0.000265 -0.000011 0.000019 13 O -0.000000 -0.001075 0.000000 -0.010510 0.000134 -0.000896 14 H 0.000040 0.000976 0.000017 0.259464 0.005853 -0.000233 15 C 0.000000 0.000114 0.000000 -0.013445 -0.000029 -0.000784 16 C -0.000000 -0.000004 0.000000 0.000575 0.000000 -0.000189 17 H 0.000000 0.000001 -0.000000 -0.000634 -0.000000 -0.000072 18 H 0.000000 0.000000 0.000000 -0.000084 -0.000000 0.000011 19 H 0.000000 -0.000001 -0.000000 0.000213 0.000000 0.000008 20 C -0.000000 0.000033 -0.000000 -0.001533 -0.000002 0.000044 21 H -0.000000 0.000006 0.000000 -0.000806 -0.000009 0.000008 22 H 0.000000 -0.000005 0.000000 0.000333 -0.000000 0.000011 23 H -0.000000 -0.000001 0.000000 0.000360 0.000000 -0.000002 24 C 0.000025 -0.000021 -0.000001 -0.003419 0.000082 0.000005 25 C -0.000000 0.000119 -0.000000 -0.036580 -0.000011 -0.005511 26 C -0.000000 -0.000033 -0.000000 -0.003306 -0.000000 -0.000039 27 C 0.000000 -0.000003 -0.000000 -0.000399 -0.000012 0.000072 28 C -0.000000 0.000005 0.000000 0.001509 0.000035 -0.000334 29 C 0.000000 0.000074 0.000000 0.012807 -0.000315 -0.000076 30 C 0.000000 0.000181 0.000000 -0.009127 -0.000015 0.004165 31 H -0.000000 0.000000 0.000000 0.000043 -0.000001 -0.000001 32 H 0.000000 0.000000 -0.000000 0.000109 -0.000000 -0.000020 33 H -0.000000 -0.000001 0.000000 -0.001547 -0.000009 0.001038 34 H 0.000000 0.000007 0.000000 -0.000260 -0.000040 -0.000021 35 H 0.000000 0.000009 0.000000 0.003346 -0.000010 -0.009083 36 H 0.000000 -0.000000 -0.000000 -0.000081 -0.000000 0.000001 37 H 0.000032 0.000085 -0.000001 -0.001493 0.001210 0.000002 38 H 0.000003 0.000041 -0.000000 -0.000781 -0.000041 -0.000001 39 H 0.000000 0.000014 -0.000000 0.001182 0.000048 -0.000000 40 H -0.022508 -0.069607 -0.021955 0.000401 0.004342 0.000002 41 O 0.000336 0.321337 -0.000298 0.119526 -0.115508 -0.000223 42 C 0.397152 0.212353 0.388670 0.000143 -0.034589 0.000008 43 H 0.550135 -0.032691 -0.027314 0.000058 0.000171 0.000001 44 C -0.032691 4.800305 -0.024422 -0.066997 0.268037 0.000009 45 H -0.027314 -0.024422 0.546850 0.000533 -0.000394 -0.000002 46 Pd 0.000058 -0.066997 0.000533 17.277592 0.122620 -0.021960 47 O 0.000171 0.268037 -0.000394 0.122620 8.310575 -0.000488 48 H 0.000001 0.000009 -0.000002 -0.021960 -0.000488 0.445191 Mulliken charges: 1 1 C -0.284434 2 C -0.245570 3 C 0.155545 4 C -0.110424 5 C 0.603007 6 C -0.080552 7 H 0.144070 8 H 0.155261 9 O -0.423327 10 C 0.355652 11 O -0.316164 12 O -0.417096 13 O -0.344559 14 H 0.005133 15 C 0.285339 16 C -0.287027 17 H 0.115133 18 H 0.135000 19 H 0.128613 20 C -0.301319 21 H 0.117806 22 H 0.130909 23 H 0.129391 24 C -0.139785 25 C 0.148420 26 C -0.135194 27 C -0.141916 28 C -0.116936 29 C -0.263908 30 C -0.250256 31 H 0.136546 32 H 0.135572 33 H 0.144796 34 H 0.167485 35 H 0.153308 36 H 0.136200 37 H 0.136912 38 H 0.140468 39 H 0.140446 40 H 0.113751 41 O -0.562094 42 C -0.356446 43 H 0.134557 44 C 0.587315 45 H 0.138319 46 Pd 0.236212 47 O -0.548689 48 H 0.214529 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.140364 2 C -0.090308 3 C 0.308853 4 C 0.104106 5 C 0.603007 6 C -0.080552 9 O -0.423327 10 C 0.355652 11 O -0.316164 12 O -0.417096 13 O -0.344559 15 C 0.285339 16 C 0.091719 20 C 0.076786 24 C 0.278041 25 C 0.148420 26 C 0.001352 27 C -0.005715 28 C 0.018636 29 C -0.096424 30 C -0.105460 41 O -0.562094 42 C 0.030180 44 C 0.587315 46 Pd 0.241345 47 O -0.548689 Electronic spatial extent (au): = 9176.0038 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.0984 Y= -2.3820 Z= -2.6220 Tot= 4.1173 Quadrupole moment (field-independent basis, Debye-Ang): XX= -145.5463 YY= -159.7031 ZZ= -163.4781 XY= -3.2362 XZ= -2.6311 YZ= 12.1846 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.6962 YY= -3.4606 ZZ= -7.2356 XY= -3.2362 XZ= -2.6311 YZ= 12.1846 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -37.8419 YYY= 116.5961 ZZZ= -14.8514 XYY= -15.7288 XXY= 41.9730 XXZ= -10.3982 XZZ= -12.4985 YZZ= 21.1675 YYZ= 2.1247 XYZ= -28.4634 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5793.4463 YYYY= -3586.9956 ZZZZ= -1871.6265 XXXY= 145.9307 XXXZ= 55.2143 YYYX= 111.4013 YYYZ= -29.3756 ZZZX= -40.9139 ZZZY= 104.7277 XXYY= -1801.0280 XXZZ= -1207.4668 YYZZ= -1002.3973 XXYZ= 32.3434 YYXZ= -42.4608 ZZXY= -32.0223 N-N= 2.785421830503D+03 E-N=-8.620959635067D+03 KE= 1.230226592762D+03 1\1\GINC-HEBBE21-4\SP\RM06\Gen\C19H22O6Pd1\DPETTER\02-Sep-2019\0\\#M06 /gen pseudo=read SP scrf=(solvent=acetonitrile,SMD)\\4b_OAc_BH_ts1_opt forw2_M06-TZVP_SP\\0,1\C,0,-0.76668,-2.76403,0.61237\C,0,0.43537,-2.96 047,0.06316\C,0,1.14918,-2.00856,-0.86011\C,0,0.28961,-0.80999,-1.2466 2\C,0,-1.54137,-1.4856,0.44584\C,0,-0.97514,-0.62995,-0.68481\H,0,-1.2 212,-3.5178,1.25527\H,0,0.96327,-3.89463,0.26628\O,0,-2.88286,-1.71562 ,0.01235\C,0,-1.60985,-0.73057,1.80126\O,0,-2.2987,0.39854,1.69166\O,0 ,-1.11345,-1.13522,2.82784\O,0,-2.02148,-0.09631,-1.36598\H,0,0.80721, 0.08863,1.05682\C,0,-3.20803,-0.89694,-1.1223\C,0,-3.43899,-1.79617,-2 .32501\H,0,-2.54462,-2.40266,-2.51585\H,0,-4.28796,-2.46205,-2.1229\H, 0,-3.66618,-1.19128,-3.21198\C,0,-4.36789,0.02404,-0.81103\H,0,-4.1321 3,0.64519,0.05787\H,0,-4.57337,0.66451,-1.67823\H,0,-5.26179,-0.57685, -0.60115\C,0,-2.38435,1.24069,2.85539\C,0,2.55909,-1.64153,-0.40367\C, 0,4.2008,-1.2585,1.35025\C,0,5.13655,-0.83932,0.39897\C,0,4.78461,-0.8 2675,-0.95594\C,0,2.92148,-1.65855,0.95042\C,0,3.50741,-1.23233,-1.352 97\H,0,4.46523,-1.27397,2.40927\H,0,5.50875,-0.50431,-1.70661\H,0,3.23 853,-1.22321,-2.41115\H,0,2.19568,-1.97378,1.70087\H,0,1.27526,-2.5557 1,-1.81184\H,0,6.13467,-0.52585,0.71017\H,0,-1.37715,1.5435,3.16958\H, 0,-2.96665,2.1138,2.54616\H,0,-2.8895,0.7112,3.67261\H,0,0.25544,5.421 85,-1.39352\O,0,0.0459,2.87225,-1.37383\C,0,0.68165,5.01999,-0.46754\H ,0,0.18834,5.47445,0.40335\C,0,0.52775,3.52661,-0.40966\H,0,1.75071,5. 27313,-0.41184\Pd,0,0.37427,0.97982,-0.08061\O,0,0.90559,2.91295,0.652 6\H,0,0.43368,-0.4311,-2.26042\\Version=ES64L-G16RevB.01\State=1-A\HF= -1316.2636905\RMSD=7.133e-09\Dipole=-0.8255638,-0.9371607,-1.0315766\Q uadrupole=7.952363,-2.5728739,-5.3794892,-2.4060138,-1.9561351,9.05891 95\PG=C01 [X(C19H22O6Pd1)]\\@ THERE IS AN OLD, OLD RECIPE IN MAINE FOR STEWING COOT. PLACE THE BIRD IN A KETTLE OF WATER WITH A RED BUILDING BRICK FREE OF MORTAR AND BLEMISHES. PARBOIL THE COOT AND BRICK TOGETHER FOR THREE HOURS. POUR OFF THE WATER, REFILL THE KETTLE, AND AGAIN PARBOIL FOR THREE HOURS. ONCE AGAIN POUR OFF THE WATER, FOR THE LAST TIME ADD FRESH WATER, AND LET THE COOT AND BRICK SIMMER TOGETHER OVERNIGHT. IN THE MORNING, THROW AWAY THE COOT AND EAT THE BRICK. Job cpu time: 0 days 6 hours 25 minutes 22.8 seconds. Elapsed time: 0 days 0 hours 19 minutes 18.8 seconds. File lengths (MBytes): RWF= 656 Int= 0 D2E= 0 Chk= 54 Scr= 1 Normal termination of Gaussian 16 at Mon Sep 2 08:41:59 2019.