Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/199072/Gau-1585427.inp" -scrdir="/scratch/webmo-1704971/199072/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1585428. Copyright (c) 1988-2019, 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 C.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, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 30-Dec-2024 ****************************************** -------------------------------------------- #N B3LYP/6-311+G(2d,p) NMR Geom=Connectivity -------------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,74=-5/1,2,3,8; 4//1; 5/5=2,38=5/2; 8/6=1,10=90,11=11/1; 10/13=100,45=16/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/9=1/99; ------------------------------------------------------------ C15H14O Suzuki 4-methylboronic acid & 4′-bromoacetophenone ------------------------------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 C 8 B8 7 A7 6 D6 0 C 9 B9 8 A8 7 D7 0 C 6 B10 7 A9 8 D8 0 H 11 B11 6 A10 7 D9 0 H 10 B12 11 A11 6 D10 0 C 9 B13 8 A12 7 D11 0 O 14 B14 9 A13 8 D12 0 C 14 B15 9 A14 8 D13 0 H 16 B16 14 A15 9 D14 0 H 16 B17 14 A16 9 D15 0 H 16 B18 14 A17 9 D16 0 H 8 B19 9 A18 10 D17 0 H 7 B20 8 A19 9 D18 0 C 5 B21 6 A20 7 D19 0 C 2 B22 3 A21 4 D20 0 H 23 B23 2 A22 3 D21 0 H 22 B24 23 A23 2 D22 0 H 4 B25 5 A24 6 D23 0 H 3 B26 4 A25 5 D24 0 H 1 B27 2 A26 3 D25 0 H 1 B28 2 A27 3 D26 0 H 1 B29 2 A28 3 D27 0 Variables: B1 1.50712 B2 1.39605 B3 1.38827 B4 1.3997 B5 1.4808 B6 1.40347 B7 1.38341 B8 1.39925 B9 1.39788 B10 1.40017 B11 1.08311 B12 1.08255 B13 1.49556 B14 1.2167 B15 1.51644 B16 1.09311 B17 1.08779 B18 1.0931 B19 1.08249 B20 1.08324 B21 1.39963 B22 1.39603 B23 1.08482 B24 1.08353 B25 1.08347 B26 1.08479 B27 1.09155 B28 1.09473 B29 1.09155 A1 121.16254 A2 121.28765 A3 121.07508 A4 121.15263 A5 121.05312 A6 121.12169 A7 120.80951 A8 118.36922 A9 117.8507 A10 119.56367 A11 118.83535 A12 118.78494 A13 120.70246 A14 118.96424 A15 110.95977 A16 108.69017 A17 110.95666 A18 118.34023 A19 119.41549 A20 121.23721 A21 117.66137 A22 119.46571 A23 119.26375 A24 119.62741 A25 119.2403 A26 111.43071 A27 110.99187 A28 111.40246 D1 178.45232 D2 0.37947 D3 179.7309 D4 38.00639 D5 -179.98622 D6 0.01269 D7 -0.02292 D8 -0.00344 D9 -178.41547 D10 -179.43396 D11 -179.99916 D12 0.10465 D13 -179.90061 D14 59.6193 D15 179.95065 D16 -59.72132 D17 179.4327 D18 178.46806 D19 -142.21248 D20 -0.42775 D21 179.83133 D22 178.69288 D23 1.56839 D24 -179.05669 D25 151.10556 D26 -89.30103 D27 30.25315 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.507120 3 6 0 1.194606 0.000000 2.229532 4 6 0 1.197861 0.032043 3.617431 5 6 0 0.000762 0.057596 4.342313 6 6 0 0.002179 0.085839 5.822838 7 6 0 0.957442 0.830525 6.531803 8 6 0 0.960253 0.857691 7.914945 9 6 0 0.007834 0.140920 8.647774 10 6 0 -0.946742 -0.602791 7.947964 11 6 0 -0.948799 -0.629496 6.560679 12 1 0 -1.682918 -1.234131 6.042405 13 1 0 -1.693018 -1.176759 8.482323 14 6 0 0.052797 0.202416 10.141394 15 8 0 0.900065 0.864561 10.710657 16 6 0 -0.976044 -0.574649 10.939670 17 1 0 -0.916062 -1.643613 10.719210 18 1 0 -0.789648 -0.413294 11.999154 19 1 0 -1.989704 -0.246506 10.695347 20 1 0 1.693480 1.440915 8.457166 21 1 0 1.689693 1.413722 5.986735 22 6 0 -1.196637 0.050914 3.617629 23 6 0 -1.194294 0.024167 2.229601 24 1 0 -2.139760 0.027615 1.697699 25 1 0 -2.142313 0.090757 4.145027 26 1 0 2.143490 0.007084 4.145709 27 1 0 2.139659 -0.034818 1.698085 28 1 0 -0.889592 -0.490969 -0.398827 29 1 0 0.012468 1.022001 -0.392172 30 1 0 0.877870 -0.512023 -0.398326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507120 0.000000 3 C 2.529406 1.396052 0.000000 4 C 3.810736 2.426790 1.388273 0.000000 5 C 4.342695 2.835778 2.427432 1.399698 0.000000 6 C 5.823471 4.316572 3.786964 2.509257 1.480795 7 C 6.653640 5.182075 4.388115 3.031326 2.511279 8 C 8.018982 6.535896 5.754518 4.382554 3.784769 9 C 8.648926 7.142048 6.528561 5.170335 4.306273 10 C 8.026818 6.537901 6.135894 4.873997 3.786105 11 C 6.658754 5.180245 4.873324 3.702498 2.508966 12 H 6.392649 4.992404 4.933683 3.972730 2.719127 13 H 8.729311 7.273549 6.987168 5.786670 4.640280 14 C 10.143552 8.636808 7.996391 6.625881 5.801123 15 O 10.783124 9.287770 8.530164 7.148120 6.481956 16 C 10.998148 9.500309 8.994912 7.662187 6.699179 17 H 10.883111 9.402299 8.901181 7.596826 6.663295 18 H 12.032209 10.529821 9.977654 8.625647 7.711919 19 H 10.881642 9.404424 9.048238 7.767564 6.664493 20 H 8.744585 7.297071 6.411594 5.064937 4.659494 21 H 6.379237 4.992056 4.044786 2.786492 2.719502 22 C 3.810744 2.426680 2.765402 2.394572 1.399634 23 C 2.529436 1.396030 2.389022 2.765599 2.427514 24 H 2.731578 2.148408 3.376626 3.850339 3.402457 25 H 4.666796 3.399455 3.848686 3.382095 2.152391 26 H 4.667066 3.399522 2.138263 1.083473 2.152322 27 H 2.731821 2.148446 1.084792 2.139006 3.402259 28 H 1.091553 2.159875 3.390163 4.556461 4.855107 29 H 1.094733 2.156839 3.052092 4.296754 4.831725 30 H 1.091552 2.159525 2.695946 4.065059 4.854631 6 7 8 9 10 6 C 0.000000 7 C 1.403466 0.000000 8 C 2.427051 1.383411 0.000000 9 C 2.825479 2.419637 1.399250 0.000000 10 C 2.427102 2.772331 2.402234 1.397875 0.000000 11 C 1.400168 2.401301 2.773128 2.421704 1.387543 12 H 2.151762 3.387302 3.855966 3.396668 2.138153 13 H 3.397161 3.854692 3.391276 2.157904 1.082546 14 C 4.320426 3.773864 2.491975 1.495562 2.541372 15 O 5.030247 4.179386 2.796368 2.361190 3.632670 16 C 5.251203 5.014197 3.866498 2.594772 2.991981 17 H 5.273389 5.212078 4.200117 2.885999 2.960415 18 H 6.246839 5.872932 4.621506 3.489252 4.058660 19 H 5.274409 5.213517 4.201444 2.886661 2.960206 20 H 3.411219 2.149732 1.082486 2.137223 3.377394 21 H 2.153565 1.083241 2.135240 3.395557 3.855325 22 C 2.510244 3.706786 4.875448 5.173124 4.386523 23 C 3.787704 4.877409 6.136772 6.530826 5.757954 24 H 4.648447 5.797058 6.996660 7.275200 6.394256 25 H 2.722851 3.981512 4.942306 4.990028 4.046323 26 H 2.721062 2.788944 4.041129 4.984729 4.937471 27 H 4.647254 5.050871 6.390378 7.271434 6.993530 28 H 6.311662 7.293251 8.623202 9.112938 8.347736 29 H 6.285130 6.990785 8.362625 9.082783 8.550901 30 H 6.310876 7.059423 8.425757 9.111269 8.543887 11 12 13 14 15 11 C 0.000000 12 H 1.083108 0.000000 13 H 2.132152 2.440612 0.000000 14 C 3.810090 4.677401 2.775340 0.000000 15 O 4.782554 5.733139 3.982027 1.216701 0.000000 16 C 4.379418 4.991772 2.629666 1.516439 2.375618 17 H 4.280524 4.756916 2.413561 2.163419 3.096665 18 H 5.445096 6.079026 3.710399 2.130747 2.479570 19 H 4.280846 4.766485 2.418857 2.163378 3.096041 20 H 3.855502 4.938320 4.280329 2.657508 2.457624 21 H 3.386117 4.288208 4.937741 4.626866 4.820844 22 C 3.030830 2.786997 5.041708 6.644061 7.441050 23 C 4.387001 4.044693 6.386507 8.011459 8.776156 24 H 5.049630 4.547216 6.905158 8.725471 9.548530 25 H 2.789017 2.359325 4.540991 6.386501 7.277522 26 H 3.974867 4.447412 5.909864 6.352747 6.736462 27 H 5.791117 5.909617 7.875235 8.700618 9.141769 28 H 6.961137 6.532314 8.943747 10.604958 11.334062 29 H 7.210660 7.026255 9.300531 10.565480 11.139364 30 H 7.195712 6.968651 9.269156 10.596078 11.193971 16 17 18 19 20 16 C 0.000000 17 H 1.093108 0.000000 18 H 1.087789 1.779865 0.000000 19 H 1.093105 1.762154 1.779850 0.000000 20 H 4.165536 4.630429 4.706346 4.628465 0.000000 21 H 5.965848 6.207543 6.755317 6.202044 2.470584 22 C 7.352025 7.306340 8.404230 7.128219 5.805686 23 C 8.733356 8.656348 9.787710 8.507337 7.009206 24 H 9.334397 9.256246 10.398902 9.003073 7.898198 25 H 6.926046 6.908807 7.985680 6.560772 5.927122 26 H 7.498520 7.436167 8.393843 7.748894 4.565856 27 H 9.767595 9.659522 10.716161 9.901878 6.932679 28 H 11.339135 11.177658 12.398627 11.151264 9.425128 29 H 11.486387 11.464314 12.499937 11.338028 9.017321 30 H 11.488736 11.318052 12.509511 11.461372 9.104884 21 22 23 24 25 21 H 0.000000 22 C 3.975023 0.000000 23 C 4.936020 1.388287 0.000000 24 H 5.914544 2.139195 1.084822 0.000000 25 H 4.452684 1.083531 2.138230 2.448143 0.000000 26 H 2.360918 3.381899 3.848709 4.933499 4.286620 27 H 4.548984 3.850048 3.376571 4.279875 4.933414 28 H 7.145345 4.064459 2.695708 2.495450 4.749139 29 H 6.607343 4.299238 3.053792 3.160452 5.108471 30 H 6.718374 4.555037 3.389301 3.713572 5.488798 26 27 28 29 30 26 H 0.000000 27 H 2.447986 0.000000 28 H 5.486388 3.712341 0.000000 29 H 5.115044 3.164013 1.761486 0.000000 30 H 4.745474 2.492945 1.767587 1.761303 0.000000 Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 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 -5.811642 0.041642 -0.005185 2 6 0 -4.304674 0.034174 0.014901 3 6 0 -3.593974 -1.070181 0.488470 4 6 0 -2.205915 -1.092505 0.478707 5 6 0 -1.469179 -0.002950 -0.000087 6 6 0 0.011475 -0.022563 -0.005828 7 6 0 0.718774 -1.195584 -0.311552 8 6 0 2.102030 -1.215581 -0.317057 9 6 0 2.836641 -0.063169 -0.016735 10 6 0 2.138500 1.108795 0.288478 11 6 0 0.751099 1.127938 0.293797 12 1 0 0.233768 2.041837 0.558901 13 1 0 2.674131 2.016767 0.534634 14 6 0 4.330309 -0.135889 -0.036030 15 8 0 4.898117 -1.176642 -0.309503 16 6 0 5.130480 1.110040 0.291040 17 1 0 4.898388 1.471105 1.296351 18 1 0 6.189712 0.870355 0.228876 19 1 0 4.899456 1.917824 -0.408239 20 1 0 2.643092 -2.120459 -0.562461 21 1 0 0.172666 -2.094165 -0.571800 22 6 0 -2.182193 1.106585 -0.468614 23 6 0 -3.570380 1.121694 -0.461558 24 1 0 -4.092981 1.994195 -0.839008 25 1 0 -1.645222 1.959892 -0.865563 26 1 0 -1.687162 -1.956782 0.875992 27 1 0 -4.134936 -1.924846 0.880493 28 1 0 -6.206846 1.054056 0.096398 29 1 0 -6.193312 -0.364904 -0.947251 30 1 0 -6.223783 -0.566404 0.802222 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2342677 0.2019857 0.1887690 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 548 symmetry adapted cartesian basis functions of A symmetry. There are 516 symmetry adapted basis functions of A symmetry. 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 953.4593414996 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. One-electron integrals computed using PRISM. NBasis= 516 RedAO= T EigKep= 1.05D-06 NBF= 516 NBsUse= 513 1.00D-06 EigRej= 6.52D-07 NBFU= 513 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. SCF Done: E(RB3LYP) = -655.459123345 A.U. after 15 cycles NFock= 15 Conv=0.35D-08 -V/T= 2.0043 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 513 NBasis= 516 NAE= 56 NBE= 56 NFC= 0 NFV= 0 NROrb= 513 NOA= 56 NOB= 56 NVA= 457 NVB= 457 **** Warning!!: The largest alpha MO coefficient is 0.20210980D+03 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 6100 IOpCl= 0 I1Cent= 7 NGrid= 30 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 6127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 8.53D-13 3.33D-08 XBig12= 2.85D+02 4.77D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 8.53D-13 3.33D-08 XBig12= 7.19D-01 2.86D-01. 3 vectors produced by pass 2 Test12= 8.53D-13 3.33D-08 XBig12= 2.60D-03 2.17D-02. 3 vectors produced by pass 3 Test12= 8.53D-13 3.33D-08 XBig12= 9.46D-06 7.53D-04. 3 vectors produced by pass 4 Test12= 8.53D-13 3.33D-08 XBig12= 2.59D-08 4.29D-05. 3 vectors produced by pass 5 Test12= 8.53D-13 3.33D-08 XBig12= 8.42D-11 2.47D-06. 3 vectors produced by pass 6 Test12= 8.53D-13 3.33D-08 XBig12= 3.09D-13 1.38D-07. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 21 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 160.5402 Anisotropy = 40.2447 XX= 187.3617 YX= -2.4518 ZX= -4.6578 XY= 1.4190 YY= 152.4758 ZY= -5.7493 XZ= 4.1329 YZ= -6.6304 ZZ= 141.7831 Eigenvalues: 138.9461 155.3045 187.3700 2 C Isotropic = 38.2024 Anisotropy = 199.9690 XX= -66.2373 YX= 0.7716 ZX= 0.0676 XY= 2.6577 YY= 33.0732 ZY= 59.8295 XZ= 4.2396 YZ= 54.7542 ZZ= 147.7713 Eigenvalues: -66.2743 9.3666 171.5151 3 C Isotropic = 48.8557 Anisotropy = 164.2951 XX= 18.8083 YX= -38.4594 ZX= 17.9953 XY= -45.8557 YY= 3.6009 ZY= 69.9483 XZ= 14.3012 YZ= 75.4048 ZZ= 124.1580 Eigenvalues: -57.2212 45.4027 158.3858 4 C Isotropic = 50.4156 Anisotropy = 169.2636 XX= 25.1782 YX= 35.9770 ZX= -15.2821 XY= 35.6528 YY= 2.1918 ZY= 74.2661 XZ= 0.0079 YZ= 83.4883 ZZ= 123.8767 Eigenvalues: -52.8254 40.8141 163.2579 5 C Isotropic = 37.7296 Anisotropy = 189.4506 XX= -52.4233 YX= 1.6047 ZX= 1.4478 XY= 2.7640 YY= 37.8310 ZY= 53.7221 XZ= 4.9160 YZ= 81.3856 ZZ= 127.7812 Eigenvalues: -52.4946 1.6535 164.0300 6 C Isotropic = 29.1786 Anisotropy = 199.8439 XX= -63.9317 YX= 0.3851 ZX= 0.1568 XY= 3.0176 YY= 8.2114 ZY= -40.1424 XZ= 0.4502 YZ= -68.5423 ZZ= 143.2560 Eigenvalues: -63.9868 -10.8853 162.4079 7 C Isotropic = 50.6325 Anisotropy = 168.6360 XX= 24.6264 YX= -36.3733 ZX= -11.1617 XY= -35.4634 YY= -16.4353 ZY= -51.2736 XZ= 3.0615 YZ= -65.2430 ZZ= 143.7064 Eigenvalues: -51.8371 40.6781 163.0565 8 C Isotropic = 48.6498 Anisotropy = 197.8372 XX= 10.0406 YX= 35.0963 ZX= 10.1094 XY= 23.1179 YY= -28.9147 ZY= -56.4554 XZ= 6.4964 YZ= -58.2972 ZZ= 164.8235 Eigenvalues: -58.0796 23.4878 180.5413 9 C Isotropic = 43.0984 Anisotropy = 172.4878 XX= -45.7343 YX= 7.8988 ZX= 2.1156 XY= 4.1153 YY= 24.5356 ZY= -34.9775 XZ= 0.7329 YZ= -28.7261 ZZ= 150.4938 Eigenvalues: -46.3367 17.5415 158.0902 10 C Isotropic = 48.4399 Anisotropy = 179.2512 XX= 8.5402 YX= -43.5776 ZX= -12.4142 XY= -26.5754 YY= -17.1128 ZY= -50.0004 XZ= -7.6512 YZ= -51.9712 ZZ= 153.8922 Eigenvalues: -52.8425 30.2214 167.9407 11 C Isotropic = 51.8140 Anisotropy = 166.5579 XX= 27.1915 YX= 36.1132 ZX= 11.0270 XY= 35.9276 YY= -15.2478 ZY= -51.1328 XZ= -4.1735 YZ= -64.6570 ZZ= 143.4984 Eigenvalues: -50.2741 42.8635 162.8526 12 H Isotropic = 24.1604 Anisotropy = 9.2473 XX= 28.8016 YX= 2.2508 ZX= 0.9125 XY= 2.5252 YY= 23.4899 ZY= -0.0491 XZ= 3.5873 YZ= 2.1776 ZZ= 20.1898 Eigenvalues: 19.5710 22.5850 30.3253 13 H Isotropic = 23.8058 Anisotropy = 8.7131 XX= 29.1194 YX= -2.6246 ZX= -0.6932 XY= -1.0385 YY= 22.3630 ZY= 0.3414 XZ= -0.2516 YZ= 0.3569 ZZ= 19.9350 Eigenvalues: 19.8801 21.9228 29.6145 14 C Isotropic = -18.1782 Anisotropy = 166.2891 XX= -97.1589 YX= -16.7932 ZX= -4.4140 XY= -19.8433 YY= -40.0747 ZY= -35.0161 XZ= -4.9773 YZ= -37.7878 ZZ= 82.6992 Eigenvalues: -103.8102 -43.4055 92.6812 15 O Isotropic = -294.9395 Anisotropy = 964.7825 XX= -519.0949 YX= 240.6600 ZX= 63.9047 XY= 195.1106 YY= -643.4991 ZY= -260.7855 XZ= 52.6437 YZ= -267.9553 ZZ= 277.7755 Eigenvalues: -862.2248 -370.8425 348.2488 16 C Isotropic = 155.6803 Anisotropy = 44.2539 XX= 162.7701 YX= 19.0946 ZX= 4.9907 XY= 24.1921 YY= 161.4686 ZY= 5.1614 XZ= 6.7376 YZ= 4.9548 ZZ= 142.8021 Eigenvalues: 140.2859 141.5721 185.1829 17 H Isotropic = 29.1666 Anisotropy = 4.2835 XX= 30.1301 YX= 0.8650 ZX= 0.8422 XY= -0.8982 YY= 27.5756 ZY= 2.2505 XZ= 0.4670 YZ= 3.7279 ZZ= 29.7941 Eigenvalues: 25.4640 30.0135 32.0223 18 H Isotropic = 29.7527 Anisotropy = 6.2949 XX= 33.9311 YX= -2.1903 ZX= -0.5671 XY= 1.5970 YY= 28.8641 ZY= 0.5898 XZ= 0.4758 YZ= 0.5905 ZZ= 26.4628 Eigenvalues: 26.3256 28.9832 33.9493 19 H Isotropic = 29.1656 Anisotropy = 4.5287 XX= 30.1363 YX= 1.1693 ZX= -0.3022 XY= -0.6404 YY= 30.7482 ZY= -1.9691 XZ= -0.7487 YZ= -3.4181 ZZ= 26.6122 Eigenvalues: 25.2584 30.0536 32.1847 20 H Isotropic = 23.2616 Anisotropy = 7.3047 XX= 27.6001 YX= 1.8005 ZX= 0.4536 XY= 1.3503 YY= 23.0271 ZY= 0.7608 XZ= 0.3184 YZ= 0.8332 ZZ= 19.1577 Eigenvalues: 18.9993 22.6541 28.1314 21 H Isotropic = 24.0810 Anisotropy = 9.0992 XX= 28.4239 YX= -2.3348 ZX= -1.0029 XY= -2.6442 YY= 23.7306 ZY= 0.0735 XZ= -3.5475 YZ= 2.2732 ZZ= 20.0886 Eigenvalues: 19.4311 22.6648 30.1471 22 C Isotropic = 50.5695 Anisotropy = 168.7674 XX= 23.9696 YX= -35.9447 ZX= 17.8955 XY= -36.0546 YY= 4.0031 ZY= 73.1633 XZ= 2.0051 YZ= 84.1158 ZZ= 123.7359 Eigenvalues: -52.5870 41.2145 163.0811 23 C Isotropic = 48.9215 Anisotropy = 163.9720 XX= 20.7230 YX= 37.9658 ZX= -16.9702 XY= 39.6890 YY= -0.9761 ZY= 69.5090 XZ= -26.3885 YZ= 71.1306 ZZ= 127.0175 Eigenvalues: -57.2345 45.7628 158.2361 24 H Isotropic = 24.3976 Anisotropy = 7.4074 XX= 28.1567 YX= 2.6982 ZX= -1.2328 XY= 1.7764 YY= 24.0826 ZY= -1.0367 XZ= -0.8012 YZ= -0.6060 ZZ= 20.9534 Eigenvalues: 20.7158 23.1411 29.3358 25 H Isotropic = 24.1738 Anisotropy = 8.6798 XX= 28.4260 YX= -2.1474 ZX= 1.2297 XY= -1.8275 YY= 23.3612 ZY= -0.3823 XZ= 3.6576 YZ= -2.5536 ZZ= 20.7341 Eigenvalues: 19.7805 22.7805 29.9603 26 H Isotropic = 24.1673 Anisotropy = 8.7017 XX= 28.4156 YX= 1.9549 ZX= -1.3831 XY= 1.7762 YY= 23.3192 ZY= -0.3780 XZ= -3.8598 YZ= -2.5007 ZZ= 20.7673 Eigenvalues: 19.7347 22.7989 29.9685 27 H Isotropic = 24.3795 Anisotropy = 7.3747 XX= 28.0362 YX= -2.8078 ZX= 1.1464 XY= -1.8501 YY= 23.8238 ZY= -1.0009 XZ= 0.7232 YZ= -1.3880 ZZ= 21.2784 Eigenvalues: 20.8057 23.0368 29.2959 28 H Isotropic = 29.6153 Anisotropy = 7.4604 XX= 31.4838 YX= -3.5650 ZX= -0.4816 XY= -1.6797 YY= 32.3271 ZY= -0.3197 XZ= -1.6187 YZ= -0.1379 ZZ= 25.0351 Eigenvalues: 24.8066 29.4505 34.5889 29 H Isotropic = 29.2508 Anisotropy = 8.3814 XX= 30.9494 YX= 1.3596 ZX= 3.2238 XY= 1.9524 YY= 27.3357 ZY= 1.2999 XZ= 4.7279 YZ= 1.2740 ZZ= 29.4674 Eigenvalues: 26.1567 26.7574 34.8384 30 H Isotropic = 29.6330 Anisotropy = 7.4157 XX= 31.5437 YX= 2.0617 ZX= -2.9752 XY= -0.0482 YY= 28.7742 ZY= -3.2618 XZ= -2.5572 YZ= -3.6178 ZZ= 28.5809 Eigenvalues: 24.9442 29.3778 34.5768 End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.11066 -10.26307 -10.20081 -10.19225 -10.19144 Alpha occ. eigenvalues -- -10.19121 -10.18869 -10.18576 -10.18416 -10.18352 Alpha occ. eigenvalues -- -10.18280 -10.18253 -10.17967 -10.17948 -10.17510 Alpha occ. eigenvalues -- -10.17496 -1.04479 -0.88549 -0.86563 -0.80646 Alpha occ. eigenvalues -- -0.77078 -0.76380 -0.75612 -0.73905 -0.69693 Alpha occ. eigenvalues -- -0.63841 -0.63284 -0.60685 -0.59043 -0.56274 Alpha occ. eigenvalues -- -0.53314 -0.49323 -0.48758 -0.47335 -0.46470 Alpha occ. eigenvalues -- -0.45393 -0.45003 -0.44349 -0.43778 -0.43172 Alpha occ. eigenvalues -- -0.42878 -0.42418 -0.40150 -0.40020 -0.38939 Alpha occ. eigenvalues -- -0.38072 -0.37247 -0.36100 -0.35636 -0.35391 Alpha occ. eigenvalues -- -0.34508 -0.28526 -0.27040 -0.26620 -0.25768 Alpha occ. eigenvalues -- -0.23763 Alpha virt. eigenvalues -- -0.07304 -0.02761 -0.02299 -0.01976 -0.00410 Alpha virt. eigenvalues -- 0.00282 0.01340 0.01661 0.02924 0.03037 Alpha virt. eigenvalues -- 0.03375 0.03896 0.04144 0.04715 0.04917 Alpha virt. eigenvalues -- 0.05227 0.05586 0.05959 0.06812 0.07558 Alpha virt. eigenvalues -- 0.07876 0.08245 0.08356 0.09145 0.09930 Alpha virt. eigenvalues -- 0.10101 0.10734 0.10979 0.11339 0.11721 Alpha virt. eigenvalues -- 0.12492 0.12632 0.13292 0.13719 0.14217 Alpha virt. eigenvalues -- 0.14561 0.14886 0.15121 0.15423 0.15789 Alpha virt. eigenvalues -- 0.16010 0.16782 0.17213 0.17720 0.18202 Alpha virt. eigenvalues -- 0.18773 0.18865 0.19047 0.19287 0.19859 Alpha virt. eigenvalues -- 0.20189 0.20628 0.20647 0.20959 0.21431 Alpha virt. eigenvalues -- 0.21515 0.21875 0.22217 0.22636 0.22843 Alpha virt. eigenvalues -- 0.23189 0.23951 0.24039 0.24279 0.24618 Alpha virt. eigenvalues -- 0.24985 0.25694 0.25727 0.26356 0.26541 Alpha virt. eigenvalues -- 0.27089 0.27578 0.28101 0.28247 0.29173 Alpha virt. eigenvalues -- 0.29423 0.29552 0.29856 0.30345 0.30469 Alpha virt. eigenvalues -- 0.30761 0.31589 0.32055 0.32563 0.33248 Alpha virt. eigenvalues -- 0.33853 0.34994 0.35158 0.36285 0.37940 Alpha virt. eigenvalues -- 0.38558 0.39813 0.40612 0.41944 0.42262 Alpha virt. eigenvalues -- 0.43478 0.45604 0.45822 0.46488 0.47167 Alpha virt. eigenvalues -- 0.49250 0.49665 0.50543 0.51120 0.51463 Alpha virt. eigenvalues -- 0.51787 0.52386 0.53003 0.53079 0.53303 Alpha virt. eigenvalues -- 0.53514 0.53938 0.54903 0.55290 0.55845 Alpha virt. eigenvalues -- 0.56698 0.56801 0.57340 0.58020 0.58454 Alpha virt. eigenvalues -- 0.59270 0.59572 0.60352 0.60474 0.61923 Alpha virt. eigenvalues -- 0.62286 0.62900 0.63119 0.63636 0.63983 Alpha virt. eigenvalues -- 0.64760 0.65255 0.66176 0.66412 0.66960 Alpha virt. eigenvalues -- 0.67455 0.67785 0.68287 0.68659 0.69044 Alpha virt. eigenvalues -- 0.69674 0.70271 0.70933 0.71762 0.71970 Alpha virt. eigenvalues -- 0.72603 0.72760 0.73721 0.73841 0.74654 Alpha virt. eigenvalues -- 0.75831 0.76521 0.77242 0.77814 0.78684 Alpha virt. eigenvalues -- 0.79540 0.79875 0.80278 0.80675 0.81168 Alpha virt. eigenvalues -- 0.81935 0.82123 0.83596 0.83983 0.84401 Alpha virt. eigenvalues -- 0.84823 0.85500 0.86509 0.87380 0.89075 Alpha virt. eigenvalues -- 0.89283 0.89330 0.90277 0.91516 0.93468 Alpha virt. eigenvalues -- 0.93709 0.95068 0.95984 0.98201 0.99076 Alpha virt. eigenvalues -- 0.99935 1.01328 1.02209 1.03182 1.05018 Alpha virt. eigenvalues -- 1.05320 1.05662 1.07205 1.08490 1.10244 Alpha virt. eigenvalues -- 1.10766 1.11501 1.12255 1.12721 1.14268 Alpha virt. eigenvalues -- 1.14665 1.16502 1.17152 1.18275 1.19268 Alpha virt. eigenvalues -- 1.20143 1.21020 1.21200 1.22118 1.22458 Alpha virt. eigenvalues -- 1.24411 1.25309 1.26941 1.27432 1.28055 Alpha virt. eigenvalues -- 1.28849 1.29761 1.31036 1.31432 1.33044 Alpha virt. eigenvalues -- 1.33646 1.34548 1.34626 1.36530 1.36873 Alpha virt. eigenvalues -- 1.37742 1.39485 1.40192 1.41646 1.42371 Alpha virt. eigenvalues -- 1.43036 1.43530 1.44751 1.45092 1.45271 Alpha virt. eigenvalues -- 1.48990 1.50842 1.51947 1.54082 1.56788 Alpha virt. eigenvalues -- 1.57866 1.60214 1.62768 1.63573 1.64724 Alpha virt. eigenvalues -- 1.65085 1.68357 1.68801 1.69299 1.71317 Alpha virt. eigenvalues -- 1.71845 1.73557 1.75682 1.77659 1.77945 Alpha virt. eigenvalues -- 1.78212 1.78702 1.79865 1.82092 1.83044 Alpha virt. eigenvalues -- 1.83572 1.85926 1.87509 1.89094 1.89981 Alpha virt. eigenvalues -- 1.93407 1.94583 1.97750 1.98051 1.98579 Alpha virt. eigenvalues -- 2.00132 2.01471 2.03076 2.09633 2.14217 Alpha virt. eigenvalues -- 2.16681 2.20867 2.23266 2.23540 2.23783 Alpha virt. eigenvalues -- 2.25837 2.28594 2.29681 2.30548 2.34504 Alpha virt. eigenvalues -- 2.35053 2.35635 2.36949 2.38121 2.39233 Alpha virt. eigenvalues -- 2.44729 2.45966 2.49348 2.51449 2.54859 Alpha virt. eigenvalues -- 2.56772 2.58732 2.62420 2.62806 2.64104 Alpha virt. eigenvalues -- 2.65444 2.67153 2.67265 2.67494 2.71722 Alpha virt. eigenvalues -- 2.73683 2.74590 2.75467 2.75985 2.76602 Alpha virt. eigenvalues -- 2.77193 2.78516 2.80502 2.81307 2.82104 Alpha virt. eigenvalues -- 2.84982 2.87731 2.88197 2.88281 2.88976 Alpha virt. eigenvalues -- 2.90685 2.92439 2.93254 2.94852 2.95595 Alpha virt. eigenvalues -- 3.00650 3.01492 3.03169 3.05042 3.07999 Alpha virt. eigenvalues -- 3.08407 3.09453 3.10214 3.10788 3.11677 Alpha virt. eigenvalues -- 3.12976 3.13960 3.14193 3.15961 3.17227 Alpha virt. eigenvalues -- 3.18270 3.20515 3.22446 3.23967 3.24977 Alpha virt. eigenvalues -- 3.26669 3.28985 3.29854 3.30131 3.30875 Alpha virt. eigenvalues -- 3.32467 3.33889 3.34715 3.35438 3.36305 Alpha virt. eigenvalues -- 3.36627 3.37537 3.37961 3.40021 3.41844 Alpha virt. eigenvalues -- 3.43104 3.44154 3.44858 3.45568 3.47207 Alpha virt. eigenvalues -- 3.48873 3.49493 3.49644 3.51535 3.52322 Alpha virt. eigenvalues -- 3.52800 3.54175 3.54784 3.55225 3.55783 Alpha virt. eigenvalues -- 3.56318 3.57561 3.58825 3.60579 3.61618 Alpha virt. eigenvalues -- 3.61861 3.62845 3.64232 3.65716 3.65946 Alpha virt. eigenvalues -- 3.66569 3.67670 3.68046 3.69449 3.70266 Alpha virt. eigenvalues -- 3.72532 3.73196 3.74226 3.74701 3.78264 Alpha virt. eigenvalues -- 3.78928 3.79595 3.81468 3.82249 3.83310 Alpha virt. eigenvalues -- 3.83994 3.85816 3.88227 3.88828 3.90322 Alpha virt. eigenvalues -- 3.92917 3.95864 3.96897 3.98277 4.01059 Alpha virt. eigenvalues -- 4.02986 4.04234 4.07915 4.09610 4.11160 Alpha virt. eigenvalues -- 4.12194 4.14513 4.15625 4.17481 4.18305 Alpha virt. eigenvalues -- 4.19550 4.20144 4.26329 4.29952 4.30515 Alpha virt. eigenvalues -- 4.37526 4.45555 4.55064 4.55962 4.66942 Alpha virt. eigenvalues -- 4.68270 4.73400 4.81857 4.81912 4.86792 Alpha virt. eigenvalues -- 5.08505 5.11315 5.30313 5.30823 5.40962 Alpha virt. eigenvalues -- 6.05594 6.82140 6.88146 7.05677 7.25285 Alpha virt. eigenvalues -- 7.30118 23.64461 23.76987 23.91417 23.94521 Alpha virt. eigenvalues -- 23.99147 24.02270 24.04627 24.06918 24.12178 Alpha virt. eigenvalues -- 24.13692 24.16033 24.18974 24.19985 24.20745 Alpha virt. eigenvalues -- 24.25845 50.06001 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.337816 -0.038656 0.096606 -0.101622 -0.024282 0.015851 2 C -0.038656 5.401676 0.077097 0.311444 -0.605951 -0.044720 3 C 0.096606 0.077097 7.059946 -0.770446 -0.021292 0.116159 4 C -0.101622 0.311444 -0.770446 8.476964 -0.077382 -0.092077 5 C -0.024282 -0.605951 -0.021292 -0.077382 6.088247 0.044712 6 C 0.015851 -0.044720 0.116159 -0.092077 0.044712 5.900187 7 C 0.000958 0.006330 0.134411 -0.014192 -0.132727 0.732573 8 C 0.001306 0.040962 -0.052239 -0.130045 0.061064 -0.798415 9 C 0.001306 0.002768 0.000758 -0.020091 -0.059166 -0.640722 10 C -0.001947 0.023355 -0.070017 0.200487 0.022760 -0.550733 11 C -0.009910 -0.029724 -0.035998 0.134942 -0.131972 0.706130 12 H -0.000302 -0.001072 -0.001250 -0.008076 -0.022663 -0.060202 13 H -0.000005 -0.000065 -0.000086 -0.000719 0.000577 0.037441 14 C -0.000024 -0.000864 0.001041 -0.006979 0.027161 -0.038458 15 O -0.000001 -0.000016 -0.000015 0.000016 -0.002935 0.023346 16 C -0.000016 0.000002 -0.000346 0.000510 -0.004587 0.014591 17 H 0.000000 0.000001 0.000007 -0.000076 0.000005 0.000645 18 H 0.000000 0.000000 -0.000000 0.000002 0.000007 -0.000556 19 H -0.000000 -0.000002 -0.000004 -0.000010 0.000011 0.004109 20 H -0.000002 0.000049 -0.000230 0.001384 0.001784 0.016755 21 H -0.000245 -0.001697 -0.000580 0.032670 -0.027387 -0.046632 22 C -0.099618 0.484643 -0.947577 -1.024609 -0.265897 -0.224016 23 C 0.100678 -0.031507 0.499474 -0.821323 0.139900 0.140572 24 H -0.009299 -0.074120 0.034012 -0.022348 0.021731 0.003001 25 H 0.000726 0.020045 -0.002583 0.003926 -0.066666 -0.013326 26 H 0.001062 0.023568 -0.031378 0.425122 -0.072896 -0.010290 27 H -0.009183 -0.076213 0.381470 0.001020 0.020215 0.003404 28 H 0.427117 -0.071000 -0.000976 0.001901 0.000065 0.000179 29 H 0.366238 0.026579 -0.029091 -0.002655 0.001830 -0.000130 30 H 0.444271 -0.088666 0.002775 0.018969 -0.002390 0.000016 7 8 9 10 11 12 1 C 0.000958 0.001306 0.001306 -0.001947 -0.009910 -0.000302 2 C 0.006330 0.040962 0.002768 0.023355 -0.029724 -0.001072 3 C 0.134411 -0.052239 0.000758 -0.070017 -0.035998 -0.001250 4 C -0.014192 -0.130045 -0.020091 0.200487 0.134942 -0.008076 5 C -0.132727 0.061064 -0.059166 0.022760 -0.131972 -0.022663 6 C 0.732573 -0.798415 -0.640722 -0.550733 0.706130 -0.060202 7 C 6.678463 0.242238 -0.359302 -0.715944 -0.508154 0.003599 8 C 0.242238 6.839379 0.771519 -0.581786 -0.696000 -0.002024 9 C -0.359302 0.771519 6.386642 0.094758 -0.479479 0.020238 10 C -0.715944 -0.581786 0.094758 6.916200 0.668597 -0.006510 11 C -0.508154 -0.696000 -0.479479 0.668597 6.419570 0.396493 12 H 0.003599 -0.002024 0.020238 -0.006510 0.396493 0.575179 13 H -0.002686 0.009737 -0.107021 0.394455 0.010871 -0.006408 14 C -0.147043 -0.081847 -0.539731 0.611765 0.039026 -0.003901 15 O 0.071334 0.039627 0.028156 -0.116692 -0.005134 0.000022 16 C -0.007562 -0.119129 0.084709 -0.039957 0.033825 0.001379 17 H 0.000453 0.006268 -0.003333 0.004967 -0.001041 -0.000014 18 H 0.001370 0.002999 -0.001906 -0.009608 -0.003894 -0.000001 19 H 0.000035 0.001240 -0.009051 0.000988 0.019411 0.000010 20 H -0.026411 0.408531 -0.054484 0.008281 -0.005217 0.000090 21 H 0.411856 -0.029584 0.009192 -0.000899 0.007252 -0.000449 22 C 0.032043 0.265763 0.026884 0.005494 0.059226 0.028739 23 C 0.008526 -0.068881 -0.005382 -0.101244 0.048950 -0.005644 24 H -0.000259 -0.000081 0.000018 -0.000079 0.000342 0.000060 25 H -0.005874 -0.001065 -0.002653 0.001126 0.013616 0.001179 26 H 0.010010 -0.000792 -0.002637 -0.001474 -0.005207 0.000091 27 H -0.000219 -0.000234 0.000019 -0.000045 0.000041 0.000001 28 H 0.000221 0.000017 0.000002 -0.000006 -0.000067 0.000001 29 H -0.000452 -0.000042 -0.000002 0.000028 0.000350 -0.000000 30 H 0.000049 0.000020 -0.000002 -0.000006 -0.000160 0.000000 13 14 15 16 17 18 1 C -0.000005 -0.000024 -0.000001 -0.000016 0.000000 0.000000 2 C -0.000065 -0.000864 -0.000016 0.000002 0.000001 0.000000 3 C -0.000086 0.001041 -0.000015 -0.000346 0.000007 -0.000000 4 C -0.000719 -0.006979 0.000016 0.000510 -0.000076 0.000002 5 C 0.000577 0.027161 -0.002935 -0.004587 0.000005 0.000007 6 C 0.037441 -0.038458 0.023346 0.014591 0.000645 -0.000556 7 C -0.002686 -0.147043 0.071334 -0.007562 0.000453 0.001370 8 C 0.009737 -0.081847 0.039627 -0.119129 0.006268 0.002999 9 C -0.107021 -0.539731 0.028156 0.084709 -0.003333 -0.001906 10 C 0.394455 0.611765 -0.116692 -0.039957 0.004967 -0.009608 11 C 0.010871 0.039026 -0.005134 0.033825 -0.001041 -0.003894 12 H -0.006408 -0.003901 0.000022 0.001379 -0.000014 -0.000001 13 H 0.585833 0.003460 0.000175 -0.018944 -0.000750 0.000104 14 C 0.003460 5.974386 0.145984 -0.220856 -0.035383 -0.051408 15 O 0.000175 0.145984 8.276802 -0.009406 0.002525 0.004038 16 C -0.018944 -0.220856 -0.009406 5.567597 0.392522 0.442803 17 H -0.000750 -0.035383 0.002525 0.392522 0.547672 -0.021731 18 H 0.000104 -0.051408 0.004038 0.442803 -0.021731 0.509523 19 H -0.000964 -0.041007 0.002483 0.389225 -0.033278 -0.021755 20 H -0.000406 -0.013388 0.008159 0.003822 0.000003 -0.000022 21 H 0.000117 -0.000776 0.000198 -0.000141 -0.000001 -0.000000 22 C 0.001236 -0.010415 0.000374 0.001664 -0.000008 -0.000009 23 C 0.000163 -0.000409 -0.000005 -0.000544 -0.000024 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000058 -0.000195 -0.000000 -0.000005 -0.000000 0.000000 26 H 0.000000 -0.000219 -0.000001 -0.000004 -0.000000 0.000000 27 H 0.000000 -0.000001 0.000000 -0.000000 -0.000000 0.000000 28 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 29 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 30 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 19 20 21 22 23 24 1 C -0.000000 -0.000002 -0.000245 -0.099618 0.100678 -0.009299 2 C -0.000002 0.000049 -0.001697 0.484643 -0.031507 -0.074120 3 C -0.000004 -0.000230 -0.000580 -0.947577 0.499474 0.034012 4 C -0.000010 0.001384 0.032670 -1.024609 -0.821323 -0.022348 5 C 0.000011 0.001784 -0.027387 -0.265897 0.139900 0.021731 6 C 0.004109 0.016755 -0.046632 -0.224016 0.140572 0.003001 7 C 0.000035 -0.026411 0.411856 0.032043 0.008526 -0.000259 8 C 0.001240 0.408531 -0.029584 0.265763 -0.068881 -0.000081 9 C -0.009051 -0.054484 0.009192 0.026884 -0.005382 0.000018 10 C 0.000988 0.008281 -0.000899 0.005494 -0.101244 -0.000079 11 C 0.019411 -0.005217 0.007252 0.059226 0.048950 0.000342 12 H 0.000010 0.000090 -0.000449 0.028739 -0.005644 0.000060 13 H -0.000964 -0.000406 0.000117 0.001236 0.000163 0.000000 14 C -0.041007 -0.013388 -0.000776 -0.010415 -0.000409 0.000000 15 O 0.002483 0.008159 0.000198 0.000374 -0.000005 0.000000 16 C 0.389225 0.003822 -0.000141 0.001664 -0.000544 0.000000 17 H -0.033278 0.000003 -0.000001 -0.000008 -0.000024 0.000000 18 H -0.021755 -0.000022 -0.000000 -0.000009 0.000000 0.000000 19 H 0.547686 0.000005 -0.000000 0.000138 0.000040 -0.000000 20 H 0.000005 0.532511 -0.006095 -0.000248 -0.000249 0.000000 21 H -0.000000 -0.006095 0.573817 -0.016550 0.001153 0.000001 22 C 0.000138 -0.000248 -0.016550 9.099717 -1.288838 0.003352 23 C 0.000040 -0.000249 0.001153 -1.288838 7.420278 0.375068 24 H -0.000000 0.000000 0.000001 0.003352 0.375068 0.590285 25 H 0.000000 0.000000 0.000094 0.418339 -0.030829 -0.006838 26 H 0.000000 0.000050 0.001123 0.001620 -0.000883 0.000106 27 H -0.000000 0.000000 0.000063 -0.022018 0.033149 -0.000462 28 H 0.000000 0.000000 -0.000000 0.024925 -0.015898 0.003811 29 H -0.000000 -0.000000 0.000001 0.005391 -0.012953 0.000740 30 H -0.000000 0.000000 -0.000000 -0.007010 -0.001571 -0.000100 25 26 27 28 29 30 1 C 0.000726 0.001062 -0.009183 0.427117 0.366238 0.444271 2 C 0.020045 0.023568 -0.076213 -0.071000 0.026579 -0.088666 3 C -0.002583 -0.031378 0.381470 -0.000976 -0.029091 0.002775 4 C 0.003926 0.425122 0.001020 0.001901 -0.002655 0.018969 5 C -0.066666 -0.072896 0.020215 0.000065 0.001830 -0.002390 6 C -0.013326 -0.010290 0.003404 0.000179 -0.000130 0.000016 7 C -0.005874 0.010010 -0.000219 0.000221 -0.000452 0.000049 8 C -0.001065 -0.000792 -0.000234 0.000017 -0.000042 0.000020 9 C -0.002653 -0.002637 0.000019 0.000002 -0.000002 -0.000002 10 C 0.001126 -0.001474 -0.000045 -0.000006 0.000028 -0.000006 11 C 0.013616 -0.005207 0.000041 -0.000067 0.000350 -0.000160 12 H 0.001179 0.000091 0.000001 0.000001 -0.000000 0.000000 13 H 0.000058 0.000000 0.000000 -0.000000 0.000000 -0.000000 14 C -0.000195 -0.000219 -0.000001 0.000000 -0.000000 -0.000000 15 O -0.000000 -0.000001 0.000000 -0.000000 0.000000 -0.000000 16 C -0.000005 -0.000004 -0.000000 -0.000000 -0.000000 0.000000 17 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 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 H 0.000000 0.000050 0.000000 0.000000 -0.000000 0.000000 21 H 0.000094 0.001123 0.000063 -0.000000 0.000001 -0.000000 22 C 0.418339 0.001620 -0.022018 0.024925 0.005391 -0.007010 23 C -0.030829 -0.000883 0.033149 -0.015898 -0.012953 -0.001571 24 H -0.006838 0.000106 -0.000462 0.003811 0.000740 -0.000100 25 H 0.580496 -0.000480 0.000105 -0.000051 0.000015 0.000021 26 H -0.000480 0.577315 -0.006869 0.000026 0.000000 -0.000050 27 H 0.000105 -0.006869 0.589521 -0.000121 0.000847 0.003782 28 H -0.000051 0.000026 -0.000121 0.563398 -0.032021 -0.025215 29 H 0.000015 0.000000 0.000847 -0.032021 0.564680 -0.032151 30 H 0.000021 -0.000050 0.003782 -0.025215 -0.032151 0.563540 Mulliken charges: 1 1 C -0.498823 2 C 0.645757 3 C -0.439649 4 C -0.516706 5 C 1.088123 6 C 0.760605 7 C -0.413647 8 C -0.128509 9 C 0.857991 10 C -0.756313 11 C -0.646684 12 H 0.091437 13 H 0.093829 14 C 0.390081 15 O -0.469036 16 C -0.511152 17 H 0.140573 18 H 0.150044 19 H 0.140692 20 H 0.125330 21 H 0.093500 22 C -0.552734 23 C -0.381767 24 H 0.081059 25 H 0.090817 26 H 0.093087 27 H 0.081726 28 H 0.123690 29 H 0.142799 30 H 0.123879 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.108454 2 C 0.645757 3 C -0.357923 4 C -0.423619 5 C 1.088123 6 C 0.760605 7 C -0.320146 8 C -0.003179 9 C 0.857991 10 C -0.662485 11 C -0.555247 14 C 0.390081 15 O -0.469036 16 C -0.079843 22 C -0.461916 23 C -0.300708 Electronic spatial extent (au): = 5576.7987 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2158 Y= 2.3266 Z= 0.5928 Tot= 4.0132 Quadrupole moment (field-independent basis, Debye-Ang): XX= -97.1328 YY= -89.6035 ZZ= -97.9257 XY= 12.8702 XZ= 3.4679 YZ= -1.4873 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.2454 YY= 5.2838 ZZ= -3.0384 XY= 12.8702 XZ= 3.4679 YZ= -1.4873 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -109.9617 YYY= 0.2084 ZZZ= -0.6422 XYY= -8.1377 XXY= 64.5279 XXZ= 16.6015 XZZ= 9.7827 YZZ= -1.0737 YYZ= 0.2884 XYZ= 6.3822 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6878.4920 YYYY= -658.3559 ZZZZ= -197.5301 XXXY= 321.4200 XXXZ= 85.9048 YYYX= -1.7358 YYYZ= -3.8872 ZZZX= 0.3060 ZZZY= 1.5641 XXYY= -1265.7399 XXZZ= -1179.5713 YYZZ= -145.1279 XXYZ= -38.6377 YYXZ= 0.4939 ZZXY= 2.6004 N-N= 9.534593414996D+02 E-N=-3.429937165114D+03 KE= 6.526420791415D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\C15H14O1\BESSELMAN\30-Dec -2024\0\\#N B3LYP/6-311+G(2d,p) NMR Geom=Connectivity\\C15H14O Suzuki 4-methylboronic acid & 4′-bromoacetophenone\\0,1\C\C,1,1.507120357\C ,2,1.396052311,1,121.1625359\C,3,1.388272835,2,121.2876467,1,178.45232 35,0\C,4,1.399697727,3,121.0750779,2,0.3794722,0\C,5,1.480795022,4,121 .1526257,3,179.7308978,0\C,6,1.403466176,5,121.0531176,4,38.00639497,0 \C,7,1.383411489,6,121.1216885,5,-179.9862234,0\C,8,1.399249814,7,120. 8095129,6,0.01268592,0\C,9,1.397875334,8,118.3692208,7,-0.02291555,0\C ,6,1.40016833,7,117.8507017,8,-0.00344216,0\H,11,1.083107971,6,119.563 6681,7,-178.4154662,0\H,10,1.082546303,11,118.8353468,6,-179.4339622,0 \C,9,1.49556163,8,118.7849445,7,-179.9991571,0\O,14,1.216700544,9,120. 7024575,8,0.10465019,0\C,14,1.516439081,9,118.9642372,8,-179.9006079,0 \H,16,1.09310788,14,110.9597652,9,59.61929574,0\H,16,1.08778936,14,108 .6901682,9,179.9506535,0\H,16,1.093104844,14,110.9566611,9,-59.7213178 5,0\H,8,1.082485753,9,118.3402269,10,179.4326952,0\H,7,1.08324087,8,11 9.4154923,9,178.4680623,0\C,5,1.399633677,6,121.2372065,7,-142.2124848 ,0\C,2,1.396030303,3,117.6613704,4,-0.42774661,0\H,23,1.084821784,2,11 9.4657098,3,179.8313295,0\H,22,1.083530895,23,119.2637493,2,178.692878 9,0\H,4,1.083473479,5,119.6274077,6,1.5683857,0\H,3,1.084792229,4,119. 2402952,5,-179.0566944,0\H,1,1.091552754,2,111.4307067,3,151.1055644,0 \H,1,1.094732838,2,110.9918743,3,-89.30102609,0\H,1,1.0915522,2,111.40 24628,3,30.25315487,0\\Version=ES64L-G16RevC.01\State=1-A\HF=-655.4591 233\RMSD=3.519e-09\Dipole=-0.7405723,-0.5835587,-1.2664889\Quadrupole= 3.9383851,-2.2430331,-1.695352,1.4210264,-7.7766838,-6.0734665\PG=C01 [X(C15H14O1)]\\@ The archive entry for this job was punched. "WOULD YOU TELL ME PLEASE, WHICH WAY I OUGHT TO WALK FROM HERE?" "THAT DEPENDS A GREAT DEAL ON WHERE YOU WANT TO GO," SAID THE CAT. "I DON'T MUCH CARE WHERE -- ", SAID ALICE. "THEN IT DOESN'T MATTER WHICH WAY YOU WALK," SAID THE CAT. -- LEWIS CARROLL Job cpu time: 0 days 0 hours 49 minutes 51.5 seconds. Elapsed time: 0 days 0 hours 50 minutes 2.1 seconds. File lengths (MBytes): RWF= 155 Int= 0 D2E= 0 Chk= 22 Scr= 1 Normal termination of Gaussian 16 at Mon Dec 30 23:52:54 2024.