Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/513802/Gau-19315.inp" -scrdir="/scratch/webmo-13362/513802/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 19316. 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 23-Aug-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. --------------------------------------- #N B3LYP/6-31G(d) NMR Geom=Connectivity --------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=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; ------------------------ t-c pseudoionone C13H20O ------------------------ 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 10 B10 9 A9 8 D8 0 H 11 B11 10 A10 9 D9 0 H 11 B12 10 A11 9 D10 0 H 11 B13 10 A12 9 D11 0 O 10 B14 9 A13 8 D12 0 H 9 B15 8 A14 7 D13 0 H 8 B16 7 A15 6 D14 0 H 7 B17 6 A16 5 D15 0 C 6 B18 5 A17 4 D16 0 H 19 B19 6 A18 5 D17 0 H 19 B20 6 A19 5 D18 0 H 19 B21 6 A20 5 D19 0 H 5 B22 4 A21 3 D20 0 H 5 B23 4 A22 3 D21 0 H 4 B24 3 A23 2 D22 0 H 4 B25 3 A24 2 D23 0 H 3 B26 2 A25 1 D24 0 C 2 B27 1 A26 3 D25 0 H 28 B28 2 A27 1 D26 0 H 28 B29 2 A28 1 D27 0 H 28 B30 2 A29 1 D28 0 H 1 B31 2 A30 3 D29 0 H 1 B32 2 A31 3 D30 0 H 1 B33 2 A32 3 D31 0 Variables: B1 1.51088 B2 1.34224 B3 1.50498 B4 1.55423 B5 1.51264 B6 1.35689 B7 1.44581 B8 1.35897 B9 1.47874 B10 1.52371 B11 1.09156 B12 1.09758 B13 1.09758 B14 1.227 B15 1.0884 B16 1.08887 B17 1.08483 B18 1.50743 B19 1.09167 B20 1.09793 B21 1.0986 B22 1.09943 B23 1.09614 B24 1.09943 B25 1.09452 B26 1.09186 B27 1.50958 B28 1.09247 B29 1.09901 B30 1.09896 B31 1.09447 B32 1.0993 B33 1.09928 A1 120.65524 A2 128.75447 A3 111.86799 A4 113.67164 A5 119.37409 A6 125.92659 A7 127.24966 A8 127.06954 A9 115.41269 A10 109.60875 A11 110.63506 A12 110.62707 A13 124.15521 A14 117.57527 A15 117.00712 A16 118.61741 A17 115.43547 A18 113.78298 A19 110.92598 A20 110.11169 A21 108.11002 A22 108.60676 A23 109.3205 A24 111.28296 A25 117.1457 A26 114.29654 A27 113.48378 A28 110.65513 A29 110.56529 A30 111.94439 A31 111.11782 A32 111.12331 D1 -179.60676 D2 115.85506 D3 176.08859 D4 -106.22633 D5 178.89411 D6 -179.62765 D7 0.07091 D8 -179.88219 D9 -179.97812 D10 -59.12282 D11 59.17759 D12 0.10586 D13 -179.93837 D14 0.35866 D15 -1.07552 D16 73.35258 D17 178.88438 D18 -59.69571 D19 57.71398 D20 -61.70972 D21 53.91711 D22 -124.74232 D23 -7.40963 D24 -0.53293 D25 179.76993 D26 179.31756 D27 -59.41338 D28 58.0846 D29 0.15663 D30 121.06297 D31 -120.72157 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 1.510883 3 6 0 1.154659 0.000000 2.195249 4 6 0 1.366706 -0.008055 3.685191 5 6 0 2.075556 -1.306428 4.162032 6 6 0 2.393432 -1.316761 5.640861 7 6 0 3.677223 -1.148885 6.046866 8 6 0 4.135558 -1.112267 7.417620 9 6 0 5.410779 -0.939048 7.854216 10 6 0 6.619016 -0.747168 7.023540 11 6 0 7.922716 -0.580179 7.794364 12 1 0 8.748260 -0.445465 7.093053 13 1 0 7.866946 0.286477 8.465544 14 1 0 8.115622 -1.459102 8.422832 15 8 0 6.614249 -0.718591 5.796885 16 1 0 5.579524 -0.938667 8.929452 17 1 0 3.382490 -1.236177 8.194266 18 1 0 4.448800 -1.028514 5.293850 19 6 0 1.211142 -1.509786 6.555882 20 1 0 1.473436 -1.532150 7.615336 21 1 0 0.471473 -0.710771 6.414736 22 1 0 0.697990 -2.451229 6.316563 23 1 0 1.428510 -2.159933 3.913829 24 1 0 3.000868 -1.430841 3.587717 25 1 0 2.000335 0.845065 3.967044 26 1 0 0.420964 0.116995 4.221754 27 1 0 2.078574 -0.009037 1.613473 28 6 0 -1.375865 0.005525 2.132015 29 1 0 -1.360446 -0.006472 3.224310 30 1 0 -1.940943 0.893082 1.814596 31 1 0 -1.955029 -0.865541 1.795073 32 1 0 1.015171 -0.002775 -0.409011 33 1 0 -0.529121 -0.878418 -0.396062 34 1 0 -0.523851 0.881510 -0.396155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510883 0.000000 3 C 2.480395 1.342235 0.000000 4 C 3.930469 2.568184 1.504977 0.000000 5 C 4.830859 3.611548 2.534372 1.554226 0.000000 6 C 6.267511 4.951677 3.891100 2.567396 1.512643 7 C 7.169832 5.951223 4.745336 3.495353 2.478459 8 C 8.565108 7.295857 6.115232 4.776699 3.857481 9 C 9.583687 8.390246 7.142848 5.882350 4.989079 10 C 9.679863 8.646330 7.330065 6.267186 5.398521 11 C 11.129158 10.128582 8.803027 7.758473 6.921745 12 H 11.271286 10.387065 9.047082 8.142002 7.338741 13 H 11.560119 10.504200 9.189856 8.074134 7.389030 14 H 11.787129 10.759523 9.453400 8.372493 7.393248 15 O 8.824315 7.914195 6.579914 5.700949 4.859839 16 H 10.571059 9.329917 8.112337 6.790887 5.928012 17 H 8.950718 7.591902 6.517634 5.089540 4.239330 18 H 6.991030 5.929629 4.637944 3.623316 2.643961 19 C 6.835635 5.403548 4.614950 3.243495 2.553249 20 H 7.906443 6.463966 5.641493 4.216669 3.512664 21 H 6.471191 4.977475 4.333128 2.957307 2.828880 22 H 6.811365 5.439695 4.816877 3.652451 2.801832 23 H 4.692974 3.532719 2.773774 2.164872 1.099428 24 H 4.891240 3.919918 2.719331 2.168942 1.096139 25 H 4.522490 3.278446 2.137419 1.099428 2.161620 26 H 4.244303 2.745855 2.158406 1.094516 2.183432 27 H 2.631320 2.081124 1.091863 2.190610 2.859788 28 C 2.537424 1.509583 2.531320 3.151862 4.213609 29 H 3.499576 2.187850 2.717491 2.765822 3.791479 30 H 2.803144 2.158031 3.244264 3.905345 5.145927 31 H 2.791700 2.156864 3.252609 3.916855 4.694943 32 H 1.094472 2.171767 2.607995 4.109270 4.870151 33 H 1.099296 2.165185 3.212729 4.583483 5.267234 34 H 1.099281 2.165242 3.210893 4.585075 5.685161 6 7 8 9 10 6 C 0.000000 7 C 1.356887 0.000000 8 C 2.496737 1.445814 0.000000 9 C 3.761115 2.513118 1.358974 0.000000 10 C 4.482387 3.125606 2.540897 1.478741 0.000000 11 C 5.979390 4.626163 3.842866 2.538148 1.523709 12 H 6.576614 5.225392 4.671936 3.458579 2.151636 13 H 6.364633 5.046191 4.120423 2.812186 2.169131 14 H 6.364203 5.043891 4.119666 2.812464 2.169032 15 O 4.265846 2.978886 2.987586 2.393648 1.226997 16 H 4.594449 3.460093 2.097810 1.088396 2.179383 17 H 2.739453 2.169289 1.088873 2.077950 3.476324 18 H 2.104290 1.084829 2.148380 2.736583 2.789413 19 C 1.507426 2.543797 3.074545 4.432648 5.481368 20 H 2.188912 2.731972 2.702275 3.988923 5.238646 21 H 2.158711 3.256394 3.820013 5.149850 6.177722 22 H 2.148980 3.262617 3.849938 5.182804 6.201789 23 H 2.150501 3.260180 4.549974 5.733731 6.213498 24 H 2.144154 2.566003 4.007140 4.924688 5.036197 25 H 2.762188 3.333684 4.505197 5.470310 5.762776 26 H 2.821374 3.941663 5.052015 6.261650 6.856575 27 H 4.246073 4.848702 6.255912 7.135502 7.101357 28 C 5.316770 6.495569 7.717699 8.927169 9.402749 29 H 4.652760 5.886428 7.000907 8.255617 8.868742 30 H 6.189549 7.324311 8.505244 9.689248 10.153640 31 H 5.822611 7.062598 8.292718 9.538016 10.043163 32 H 6.342486 7.076612 8.498468 9.406323 9.338095 33 H 6.721451 7.699208 9.103162 10.166277 10.303571 34 H 7.056097 7.955127 9.313449 10.324868 10.427129 11 12 13 14 15 11 C 0.000000 12 H 1.091562 0.000000 13 H 1.097582 1.787788 0.000000 14 H 1.097584 1.787738 1.763721 0.000000 15 O 2.391896 2.511703 3.114667 3.114174 0.000000 16 H 2.628209 3.695469 2.635998 2.638050 3.306367 17 H 4.604770 5.534382 4.743671 4.743888 4.057043 18 H 4.303681 4.697067 4.844850 4.839579 2.244609 19 C 6.887905 7.630825 7.153538 7.152616 5.513224 20 H 6.521619 7.374058 6.701285 6.691488 5.513311 21 H 7.579014 8.308772 7.739078 7.938857 6.173775 22 H 7.607982 8.332639 7.969133 7.774442 6.186617 23 H 7.728446 8.162451 8.255694 8.095661 5.702215 24 H 6.530245 6.803739 7.100781 7.038455 4.294676 25 H 7.194046 7.547972 7.413882 7.909486 5.203992 26 H 8.338218 8.826357 8.572113 8.907351 6.444844 27 H 8.525469 8.642973 8.974601 9.214988 6.211019 28 C 10.902700 11.283315 11.208126 11.480760 8.820291 29 H 10.362993 10.832627 10.616078 10.905532 8.409578 30 H 11.628409 11.996369 11.865823 12.261160 9.573266 31 H 11.560397 11.950124 11.928685 12.070523 9.458785 32 H 10.739784 10.783210 11.215535 11.425356 8.388994 33 H 11.773087 11.930804 12.262911 12.362915 9.455468 34 H 11.856038 11.992545 12.218398 12.565568 9.584703 16 17 18 19 20 16 H 0.000000 17 H 2.335802 0.000000 18 H 3.808440 3.097185 0.000000 19 C 5.004276 2.733846 3.508102 0.000000 20 H 4.351906 2.016741 3.807327 1.091669 0.000000 21 H 5.698063 3.452071 4.144451 1.097933 1.766362 22 H 5.739722 3.494089 4.139884 1.098596 1.769981 23 H 6.624113 4.795154 3.508093 2.729539 3.754635 24 H 5.951961 4.626427 2.273601 3.466895 4.308716 25 H 6.373208 4.910328 3.356440 3.587510 4.386207 26 H 7.063114 5.136395 4.322619 2.952787 3.917113 27 H 8.163603 6.820037 4.494716 5.237566 6.221610 28 C 9.771084 7.806065 6.707694 5.344097 6.367871 29 H 9.032210 6.979117 6.250991 4.469048 5.444235 30 H 10.513511 8.577463 7.525061 6.179742 7.154602 31 H 10.376618 8.341232 7.299111 5.753694 6.787798 32 H 10.436288 9.007877 6.735323 7.128760 8.181635 33 H 11.148291 9.445762 7.561568 7.194210 8.283725 34 H 11.292970 9.671578 7.794331 7.553761 8.602261 21 22 23 24 25 21 H 0.000000 22 H 1.757880 0.000000 23 H 3.044753 2.528170 0.000000 24 H 3.861137 3.713630 1.763586 0.000000 25 H 3.278603 4.252282 3.059383 2.514897 0.000000 26 H 2.344550 3.325770 2.508858 3.074688 1.757662 27 H 5.111490 5.476256 3.215676 2.601882 2.504977 28 C 4.718839 5.277022 3.965928 4.830943 3.933305 29 H 3.745768 4.447024 3.590418 4.602385 3.545648 30 H 5.436302 6.198072 5.008083 5.741609 4.490993 31 H 5.220455 5.476933 4.196775 5.300383 4.825820 32 H 6.881888 7.164418 4.848828 4.685745 4.565002 33 H 6.885946 7.002776 4.904056 5.351307 5.329656 34 H 7.065002 7.593460 5.624771 5.800159 5.040868 26 27 28 29 30 26 H 0.000000 27 H 3.093006 0.000000 28 C 2.758266 3.493171 0.000000 29 H 2.045375 3.797586 1.092470 0.000000 30 H 3.460539 4.124414 1.099012 1.770160 0.000000 31 H 3.535463 4.127533 1.098961 1.770381 1.758788 32 H 4.670269 2.285018 3.489116 4.341036 3.805995 33 H 4.818478 3.405015 2.808825 3.815558 3.165196 34 H 4.775169 3.406508 2.808010 3.820493 2.625967 31 32 33 34 31 H 0.000000 32 H 3.797952 0.000000 33 H 2.614279 1.775318 0.000000 34 H 3.146734 1.775025 1.759935 0.000000 Stoichiometry C13H20O Framework group C1[X(C13H20O)] Deg. of freedom 96 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 -5.361150 -1.699106 0.247030 2 6 0 -4.367936 -0.624818 -0.130061 3 6 0 -3.053519 -0.893054 -0.174250 4 6 0 -1.914618 0.029807 -0.515112 5 6 0 -0.959805 0.241679 0.692804 6 6 0 0.251223 1.088044 0.368512 7 6 0 1.465036 0.493992 0.246440 8 6 0 2.706185 1.159531 -0.080648 9 6 0 3.933236 0.591449 -0.216435 10 6 0 4.275473 -0.838747 -0.061232 11 6 0 5.744091 -1.186186 -0.271320 12 1 0 5.889704 -2.259416 -0.135369 13 1 0 6.069718 -0.896923 -1.278782 14 1 0 6.376541 -0.637830 0.438612 15 8 0 3.463099 -1.715224 0.216903 16 1 0 4.766380 1.245564 -0.466658 17 1 0 2.663439 2.236148 -0.237849 18 1 0 1.537474 -0.577007 0.403178 19 6 0 -0.016044 2.561547 0.196205 20 1 0 0.878707 3.149174 -0.017937 21 1 0 -0.730714 2.737825 -0.618430 22 1 0 -0.477377 2.970644 1.105449 23 1 0 -1.534721 0.709218 1.504975 24 1 0 -0.633933 -0.739372 1.057312 25 1 0 -1.327594 -0.404935 -1.336783 26 1 0 -2.280658 0.997205 -0.873051 27 1 0 -2.743427 -1.908374 0.080961 28 6 0 -4.990248 0.714851 -0.441275 29 1 0 -4.259635 1.484536 -0.700661 30 1 0 -5.697616 0.628729 -1.277959 31 1 0 -5.571177 1.079465 0.417383 32 1 0 -4.869694 -2.652863 0.463104 33 1 0 -5.942848 -1.407340 1.133005 34 1 0 -6.088894 -1.866598 -0.559663 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4951087 0.2004589 0.1807729 Standard basis: 6-31G(d) (6D, 7F) There are 250 symmetry adapted cartesian basis functions of A symmetry. There are 250 symmetry adapted basis functions of A symmetry. 250 basis functions, 472 primitive gaussians, 250 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 809.3607482760 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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= 250 RedAO= T EigKep= 1.51D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -582.617219124 A.U. after 15 cycles NFock= 15 Conv=0.34D-08 -V/T= 2.0099 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 250 NBasis= 250 NAE= 53 NBE= 53 NFC= 0 NFV= 0 NROrb= 250 NOA= 53 NOB= 53 NVA= 197 NVB= 197 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= 34 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= 3.48D-13 3.33D-08 XBig12= 7.26D+01 2.84D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.48D-13 3.33D-08 XBig12= 2.58D-01 3.24D-01. 3 vectors produced by pass 2 Test12= 3.48D-13 3.33D-08 XBig12= 1.11D-03 1.27D-02. 3 vectors produced by pass 3 Test12= 3.48D-13 3.33D-08 XBig12= 2.54D-06 4.63D-04. 3 vectors produced by pass 4 Test12= 3.48D-13 3.33D-08 XBig12= 1.04D-08 2.19D-05. 3 vectors produced by pass 5 Test12= 3.48D-13 3.33D-08 XBig12= 1.71D-11 9.06D-07. 1 vectors produced by pass 6 Test12= 3.48D-13 3.33D-08 XBig12= 5.95D-14 7.31D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 19 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 163.4274 Anisotropy = 40.1444 XX= 166.2086 YX= 17.1016 ZX= -6.4295 XY= 11.6511 YY= 177.1220 ZY= -10.0759 XZ= -4.9327 YZ= -10.4206 ZZ= 146.9515 Eigenvalues: 143.7091 156.3827 190.1903 2 C Isotropic = 63.1272 Anisotropy = 145.6875 XX= 59.2164 YX= -20.7407 ZX= 14.4655 XY= -12.2973 YY= -15.5626 ZY= 49.0935 XZ= 13.0576 YZ= 48.9992 ZZ= 145.7277 Eigenvalues: -33.4767 62.6060 160.2522 3 C Isotropic = 68.5027 Anisotropy = 106.1526 XX= 87.1722 YX= -2.9697 ZX= 11.4318 XY= -4.8001 YY= -8.9866 ZY= 40.5692 XZ= 5.7239 YZ= 39.6789 ZZ= 127.3227 Eigenvalues: -20.2571 86.4941 139.2712 4 C Isotropic = 158.5577 Anisotropy = 18.8734 XX= 160.3012 YX= 14.4478 ZX= -2.0500 XY= 11.1824 YY= 149.0187 ZY= 2.5447 XZ= 5.5138 YZ= 4.5728 ZZ= 166.3532 Eigenvalues: 140.4955 164.0376 171.1400 5 C Isotropic = 146.0222 Anisotropy = 37.2599 XX= 156.3915 YX= 20.3683 ZX= -8.6229 XY= 16.1675 YY= 145.6245 ZY= -6.9495 XZ= 3.4240 YZ= -3.7774 ZZ= 136.0507 Eigenvalues: 130.4354 136.7691 170.8622 6 C Isotropic = 40.5297 Anisotropy = 175.4975 XX= 13.4244 YX= -27.1070 ZX= 31.3927 XY= -16.3217 YY= -38.7411 ZY= 32.7755 XZ= 27.8245 YZ= 35.3397 ZZ= 146.9059 Eigenvalues: -55.5045 19.5656 157.5280 7 C Isotropic = 69.8851 Anisotropy = 134.4448 XX= 62.8697 YX= -17.0442 ZX= 19.8759 XY= -21.7863 YY= -5.8466 ZY= 29.1275 XZ= 13.6399 YZ= 28.2864 ZZ= 152.6322 Eigenvalues: -17.0312 67.1715 159.5150 8 C Isotropic = 56.9475 Anisotropy = 159.2340 XX= 52.0069 YX= -2.0572 ZX= 20.3683 XY= -12.5334 YY= -35.5783 ZY= 32.5922 XZ= 22.2047 YZ= 30.6658 ZZ= 154.4139 Eigenvalues: -41.9286 49.6676 163.1035 9 C Isotropic = 75.8364 Anisotropy = 111.6721 XX= 59.4926 YX= -43.4994 ZX= 23.2327 XY= -37.1794 YY= 25.7909 ZY= 25.4750 XZ= 22.1339 YZ= 26.6107 ZZ= 142.2258 Eigenvalues: -8.8509 86.0756 150.2845 10 C Isotropic = 3.0371 Anisotropy = 156.2777 XX= -42.8597 YX= 26.6582 ZX= 22.9235 XY= 21.5238 YY= -48.1197 ZY= 19.6652 XZ= 23.8119 YZ= 18.8397 ZZ= 100.0905 Eigenvalues: -69.7345 -28.3766 107.2222 11 C Isotropic = 158.0479 Anisotropy = 49.8784 XX= 181.3845 YX= -23.6183 ZX= -4.3146 XY= -13.3824 YY= 154.7727 ZY= -0.2702 XZ= -5.8292 YZ= 1.5405 ZZ= 137.9866 Eigenvalues: 137.1800 145.6635 191.3002 12 H Isotropic = 30.6158 Anisotropy = 5.6120 XX= 30.3716 YX= -3.9381 ZX= 0.1771 XY= 0.4485 YY= 33.5548 ZY= -0.9550 XZ= -0.4850 YZ= -0.1751 ZZ= 27.9209 Eigenvalues: 27.8130 29.6771 34.3571 13 H Isotropic = 30.0242 Anisotropy = 4.1908 XX= 29.8113 YX= -0.0820 ZX= -2.4683 XY= -1.5859 YY= 29.3004 ZY= -0.2475 XZ= -2.2519 YZ= -1.3124 ZZ= 30.9609 Eigenvalues: 27.3072 29.9473 32.8181 14 H Isotropic = 30.0220 Anisotropy = 4.2942 XX= 31.4963 YX= 1.1151 ZX= 2.0929 XY= -0.6509 YY= 29.8760 ZY= 0.7188 XZ= 2.3776 YZ= 1.1875 ZZ= 28.6937 Eigenvalues: 27.2520 29.9291 32.8848 15 O Isotropic = -267.4334 Anisotropy = 920.8646 XX= -465.6838 YX= -179.5535 ZX= 172.4775 XY= -242.5957 YY= -623.8538 ZY= 190.3862 XZ= 180.4789 YZ= 177.9331 ZZ= 287.2374 Eigenvalues: -827.2660 -321.5106 346.4763 16 H Isotropic = 26.5888 Anisotropy = 7.8724 XX= 29.2503 YX= -4.4242 ZX= -0.1354 XY= -3.1400 YY= 26.2319 ZY= 0.2936 XZ= -0.3434 YZ= 0.5123 ZZ= 24.2842 Eigenvalues: 23.6082 24.3211 31.8371 17 H Isotropic = 25.7295 Anisotropy = 8.9883 XX= 31.4492 YX= -0.3734 ZX= -1.3499 XY= -1.3803 YY= 23.0542 ZY= 0.2515 XZ= -1.1953 YZ= 0.0585 ZZ= 22.6850 Eigenvalues: 22.5020 22.9647 31.7217 18 H Isotropic = 24.2389 Anisotropy = 10.9159 XX= 30.8973 YX= -2.0703 ZX= -1.3361 XY= -2.1912 YY= 23.1138 ZY= -0.4241 XZ= -0.9626 YZ= -0.7371 ZZ= 18.7057 Eigenvalues: 18.4586 22.7419 31.5162 19 C Isotropic = 173.7825 Anisotropy = 19.4446 XX= 158.7446 YX= -4.5109 ZX= -0.2745 XY= 0.6202 YY= 186.5406 ZY= 1.0869 XZ= -2.3366 YZ= 0.4554 ZZ= 176.0625 Eigenvalues: 158.5200 176.0820 186.7456 20 H Isotropic = 30.0655 Anisotropy = 7.2945 XX= 33.0456 YX= 0.7899 ZX= -1.2493 XY= 3.3128 YY= 31.8775 ZY= -1.2212 XZ= -1.7633 YZ= -0.7490 ZZ= 25.2734 Eigenvalues: 24.9368 30.3312 34.9285 21 H Isotropic = 30.4516 Anisotropy = 6.4137 XX= 30.9559 YX= 0.6997 ZX= 3.1082 XY= -0.2068 YY= 30.6311 ZY= -2.3296 XZ= 4.3623 YZ= -2.6938 ZZ= 29.7679 Eigenvalues: 25.6705 30.9569 34.7274 22 H Isotropic = 30.8343 Anisotropy = 7.5626 XX= 29.1840 YX= 0.2027 ZX= -2.0070 XY= -1.1882 YY= 31.7848 ZY= 3.5087 XZ= -2.8305 YZ= 3.6347 ZZ= 31.5343 Eigenvalues: 26.9554 29.6716 35.8761 23 H Isotropic = 30.1661 Anisotropy = 3.1855 XX= 30.2692 YX= 0.0886 ZX= -0.8553 XY= 1.6455 YY= 28.7638 ZY= 0.9376 XZ= -1.3991 YZ= 1.6012 ZZ= 31.4653 Eigenvalues: 27.6608 30.5477 32.2898 24 H Isotropic = 29.8795 Anisotropy = 4.9632 XX= 31.2701 YX= 0.6593 ZX= 1.1345 XY= -1.3129 YY= 30.9272 ZY= -2.1655 XZ= 1.9464 YZ= -3.6173 ZZ= 27.4413 Eigenvalues: 25.5574 30.8929 33.1884 25 H Isotropic = 30.3679 Anisotropy = 5.7165 XX= 31.1021 YX= 0.1131 ZX= -1.5531 XY= 0.4534 YY= 28.1387 ZY= 2.2678 XZ= -2.3126 YZ= 3.2363 ZZ= 31.8629 Eigenvalues: 26.3722 30.5526 34.1789 26 H Isotropic = 29.7065 Anisotropy = 5.6237 XX= 32.7050 YX= 1.2868 ZX= 1.6810 XY= -0.3905 YY= 30.0282 ZY= -1.6774 XZ= 2.8471 YZ= -2.7713 ZZ= 26.3863 Eigenvalues: 24.7028 30.9611 33.4556 27 H Isotropic = 26.7629 Anisotropy = 6.6299 XX= 30.7855 YX= 0.9584 ZX= -0.4412 XY= 1.8541 YY= 26.0937 ZY= 0.1299 XZ= -0.1983 YZ= 0.2928 ZZ= 23.4095 Eigenvalues: 23.3657 25.7401 31.1828 28 C Isotropic = 172.3589 Anisotropy = 23.1288 XX= 161.3015 YX= -9.7785 ZX= 4.1263 XY= -3.5207 YY= 185.0533 ZY= -3.8298 XZ= 1.8660 YZ= -3.0635 ZZ= 170.7220 Eigenvalues: 159.1898 170.1089 187.7781 29 H Isotropic = 30.2123 Anisotropy = 6.1258 XX= 32.8067 YX= 0.0247 ZX= -0.1895 XY= 2.7831 YY= 32.2455 ZY= -2.1838 XZ= -0.7100 YZ= -1.9639 ZZ= 25.5847 Eigenvalues: 24.9915 31.3492 34.2961 30 H Isotropic = 30.8333 Anisotropy = 8.1832 XX= 31.6156 YX= -0.1211 ZX= 3.8796 XY= -0.7142 YY= 29.0852 ZY= -1.3672 XZ= 4.8279 YZ= -1.3802 ZZ= 31.7989 Eigenvalues: 27.1081 29.1030 36.2887 31 H Isotropic = 30.8247 Anisotropy = 7.4701 XX= 30.6598 YX= -1.5717 ZX= -2.9286 XY= -2.5857 YY= 31.1426 ZY= 2.3199 XZ= -3.3324 YZ= 2.1759 ZZ= 30.6718 Eigenvalues: 27.5289 29.1405 35.8048 32 H Isotropic = 30.6327 Anisotropy = 6.4185 XX= 30.2393 YX= 1.0026 ZX= -0.4114 XY= -1.6895 YY= 34.4132 ZY= -1.8066 XZ= 0.3568 YZ= -2.0066 ZZ= 27.2455 Eigenvalues: 26.7664 30.2200 34.9117 33 H Isotropic = 30.5143 Anisotropy = 7.0805 XX= 31.0012 YX= 0.1285 ZX= -3.7548 XY= 1.0196 YY= 29.0903 ZY= -0.7680 XZ= -4.0159 YZ= -0.4746 ZZ= 31.4513 Eigenvalues: 27.3343 28.9739 35.2346 34 H Isotropic = 30.5083 Anisotropy = 7.4389 XX= 32.0928 YX= 2.1431 ZX= 3.1927 XY= 3.0713 YY= 30.0791 ZY= 0.9703 XZ= 2.9980 YZ= 0.8960 ZZ= 29.3529 Eigenvalues: 27.1239 28.9334 35.4675 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.12076 -10.26312 -10.20674 -10.20550 -10.18964 Alpha occ. eigenvalues -- -10.18933 -10.18696 -10.18677 -10.18549 -10.17996 Alpha occ. eigenvalues -- -10.17949 -10.17834 -10.17703 -10.17480 -1.01806 Alpha occ. eigenvalues -- -0.83029 -0.80870 -0.78456 -0.74993 -0.73212 Alpha occ. eigenvalues -- -0.69215 -0.68971 -0.67445 -0.62242 -0.59400 Alpha occ. eigenvalues -- -0.53583 -0.51615 -0.50526 -0.48135 -0.46481 Alpha occ. eigenvalues -- -0.45309 -0.44102 -0.43403 -0.42999 -0.42935 Alpha occ. eigenvalues -- -0.41933 -0.41258 -0.40074 -0.38522 -0.38275 Alpha occ. eigenvalues -- -0.37628 -0.37284 -0.37057 -0.36663 -0.36133 Alpha occ. eigenvalues -- -0.35266 -0.34339 -0.33253 -0.31949 -0.30483 Alpha occ. eigenvalues -- -0.23339 -0.23176 -0.21984 Alpha virt. eigenvalues -- -0.06085 0.02810 0.03628 0.08157 0.09726 Alpha virt. eigenvalues -- 0.09910 0.10706 0.11854 0.12037 0.13355 Alpha virt. eigenvalues -- 0.14451 0.15165 0.16279 0.16310 0.16576 Alpha virt. eigenvalues -- 0.17010 0.17597 0.17936 0.18623 0.19229 Alpha virt. eigenvalues -- 0.20384 0.21638 0.22369 0.23127 0.23640 Alpha virt. eigenvalues -- 0.24534 0.25485 0.25664 0.26678 0.28148 Alpha virt. eigenvalues -- 0.31252 0.34197 0.36457 0.38598 0.41856 Alpha virt. eigenvalues -- 0.45307 0.45487 0.48424 0.49989 0.51442 Alpha virt. eigenvalues -- 0.51991 0.52843 0.53821 0.54875 0.55937 Alpha virt. eigenvalues -- 0.56174 0.57561 0.58470 0.58955 0.59473 Alpha virt. eigenvalues -- 0.59875 0.61230 0.63765 0.63936 0.64818 Alpha virt. eigenvalues -- 0.65720 0.67278 0.68930 0.69443 0.70067 Alpha virt. eigenvalues -- 0.71423 0.73180 0.73572 0.73806 0.74570 Alpha virt. eigenvalues -- 0.74725 0.77782 0.78686 0.80679 0.82522 Alpha virt. eigenvalues -- 0.83094 0.83328 0.84063 0.86115 0.86556 Alpha virt. eigenvalues -- 0.87519 0.87805 0.89188 0.89771 0.90098 Alpha virt. eigenvalues -- 0.90647 0.91605 0.92044 0.93030 0.94245 Alpha virt. eigenvalues -- 0.94671 0.95165 0.95930 0.96426 0.97787 Alpha virt. eigenvalues -- 0.98817 1.00298 1.02127 1.03263 1.03671 Alpha virt. eigenvalues -- 1.05137 1.08540 1.11888 1.14590 1.17919 Alpha virt. eigenvalues -- 1.20171 1.22297 1.23127 1.28372 1.30766 Alpha virt. eigenvalues -- 1.34447 1.36087 1.38794 1.39187 1.40006 Alpha virt. eigenvalues -- 1.40436 1.42891 1.44251 1.46942 1.47848 Alpha virt. eigenvalues -- 1.50437 1.51956 1.54351 1.56615 1.62265 Alpha virt. eigenvalues -- 1.68100 1.71272 1.73191 1.74908 1.80416 Alpha virt. eigenvalues -- 1.80984 1.82104 1.83890 1.84937 1.85027 Alpha virt. eigenvalues -- 1.85797 1.87011 1.89535 1.90779 1.91521 Alpha virt. eigenvalues -- 1.93198 1.94060 1.96117 1.98422 1.99578 Alpha virt. eigenvalues -- 1.99979 2.02227 2.04545 2.05516 2.06912 Alpha virt. eigenvalues -- 2.08682 2.11706 2.13243 2.13919 2.14982 Alpha virt. eigenvalues -- 2.20051 2.21700 2.22553 2.26955 2.27836 Alpha virt. eigenvalues -- 2.29946 2.30528 2.34355 2.35753 2.38065 Alpha virt. eigenvalues -- 2.38827 2.41765 2.42277 2.43487 2.46730 Alpha virt. eigenvalues -- 2.48368 2.49638 2.51978 2.53445 2.56531 Alpha virt. eigenvalues -- 2.60913 2.62452 2.66668 2.69381 2.73505 Alpha virt. eigenvalues -- 2.82798 2.87454 2.90256 2.91616 2.98404 Alpha virt. eigenvalues -- 3.06238 3.10898 3.23856 3.98860 4.08620 Alpha virt. eigenvalues -- 4.10923 4.15343 4.22267 4.23107 4.24688 Alpha virt. eigenvalues -- 4.28590 4.31630 4.35237 4.48795 4.51388 Alpha virt. eigenvalues -- 4.57143 4.61992 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.176940 0.363879 -0.025346 0.007006 -0.000082 0.000002 2 C 0.363879 4.592698 0.720311 -0.023637 -0.001622 -0.000003 3 C -0.025346 0.720311 4.924935 0.360679 -0.042384 0.004001 4 C 0.007006 -0.023637 0.360679 5.094165 0.346519 -0.039365 5 C -0.000082 -0.001622 -0.042384 0.346519 5.147123 0.353944 6 C 0.000002 -0.000003 0.004001 -0.039365 0.353944 4.753298 7 C -0.000000 -0.000002 0.000023 -0.005023 -0.020330 0.591713 8 C 0.000000 -0.000000 0.000002 -0.000135 0.005796 -0.020840 9 C -0.000000 0.000000 -0.000000 0.000005 -0.000224 0.003058 10 C 0.000000 0.000000 0.000000 -0.000000 0.000005 0.000446 11 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000007 12 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 13 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 14 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 15 O 0.000000 0.000000 0.000000 -0.000000 -0.000024 0.001247 16 H 0.000000 0.000000 0.000000 0.000000 0.000002 -0.000079 17 H 0.000000 -0.000000 0.000000 -0.000005 0.000095 -0.009346 18 H -0.000000 0.000000 -0.000030 0.000278 -0.011728 -0.040481 19 C 0.000000 0.000000 0.000073 -0.002169 -0.079316 0.373647 20 H 0.000000 -0.000000 0.000000 0.000062 0.004702 -0.023461 21 H -0.000000 0.000004 -0.000058 0.002396 -0.001923 -0.032199 22 H -0.000000 -0.000001 -0.000011 -0.000464 -0.003234 -0.029568 23 H -0.000049 0.001093 0.000872 -0.042509 0.354968 -0.032663 24 H -0.000005 0.000184 -0.002743 -0.037167 0.364530 -0.034789 25 H -0.000186 0.000057 -0.030201 0.364789 -0.046468 0.000393 26 H 0.000045 -0.006479 -0.035956 0.361972 -0.036968 -0.003734 27 H -0.017385 -0.032455 0.350230 -0.064050 -0.002167 -0.000022 28 C -0.089086 0.379107 -0.048248 -0.021222 0.000348 -0.000007 29 H 0.005242 -0.024184 -0.006472 0.002279 -0.000134 0.000005 30 H -0.002185 -0.032349 0.000316 0.000309 -0.000023 0.000001 31 H -0.001960 -0.031616 -0.000472 0.000691 0.000045 -0.000002 32 H 0.363549 -0.028850 -0.004990 -0.000001 -0.000004 0.000000 33 H 0.363067 -0.032540 -0.001464 -0.000122 0.000015 -0.000000 34 H 0.362748 -0.032517 -0.001414 -0.000215 -0.000004 0.000000 7 8 9 10 11 12 1 C -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 2 C -0.000002 -0.000000 0.000000 0.000000 0.000000 -0.000000 3 C 0.000023 0.000002 -0.000000 0.000000 -0.000000 0.000000 4 C -0.005023 -0.000135 0.000005 -0.000000 0.000000 -0.000000 5 C -0.020330 0.005796 -0.000224 0.000005 -0.000000 0.000000 6 C 0.591713 -0.020840 0.003058 0.000446 0.000007 -0.000000 7 C 5.003432 0.439562 -0.034826 -0.007871 0.000265 -0.000005 8 C 0.439562 4.875865 0.577227 -0.029383 0.006258 -0.000136 9 C -0.034826 0.577227 5.218196 0.344650 -0.126947 0.005638 10 C -0.007871 -0.029383 0.344650 4.452120 0.324965 -0.020015 11 C 0.000265 0.006258 -0.126947 0.324965 5.362061 0.349410 12 H -0.000005 -0.000136 0.005638 -0.020015 0.349410 0.528035 13 H -0.000007 -0.000083 0.003811 -0.021768 0.350514 -0.021930 14 H -0.000006 -0.000087 0.003820 -0.021780 0.350583 -0.021909 15 O -0.006311 -0.012551 -0.077140 0.564453 -0.081800 0.006467 16 H 0.005415 -0.039244 0.340886 -0.039280 0.001248 -0.000047 17 H -0.057607 0.352179 -0.036872 0.004214 -0.000241 0.000003 18 H 0.345262 -0.042024 -0.014651 0.002628 0.000611 -0.000004 19 C -0.050842 -0.015887 0.000642 -0.000012 0.000000 0.000000 20 H -0.008152 0.002814 0.000003 -0.000002 -0.000000 0.000000 21 H -0.000166 0.000306 0.000004 0.000000 -0.000000 0.000000 22 H 0.000805 0.000235 0.000001 0.000000 -0.000000 0.000000 23 H 0.002000 -0.000194 0.000004 -0.000000 -0.000000 -0.000000 24 H -0.005109 0.000209 0.000004 0.000002 -0.000000 0.000000 25 H 0.002971 -0.000097 -0.000002 -0.000000 -0.000000 0.000000 26 H -0.000006 0.000012 -0.000000 0.000000 0.000000 -0.000000 27 H -0.000006 -0.000000 0.000000 -0.000000 0.000000 -0.000000 28 C -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 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 -0.000000 -0.000000 34 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 2 C -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 3 C -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000030 4 C -0.000000 0.000000 -0.000000 0.000000 -0.000005 0.000278 5 C 0.000000 0.000000 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-0.000058 -0.000011 0.000872 -0.002743 4 C -0.002169 0.000062 0.002396 -0.000464 -0.042509 -0.037167 5 C -0.079316 0.004702 -0.001923 -0.003234 0.354968 0.364530 6 C 0.373647 -0.023461 -0.032199 -0.029568 -0.032663 -0.034789 7 C -0.050842 -0.008152 -0.000166 0.000805 0.002000 -0.005109 8 C -0.015887 0.002814 0.000306 0.000235 -0.000194 0.000209 9 C 0.000642 0.000003 0.000004 0.000001 0.000004 0.000004 10 C -0.000012 -0.000002 0.000000 0.000000 -0.000000 0.000002 11 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 12 H 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 13 H 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 14 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 15 O -0.000002 -0.000000 0.000000 0.000000 -0.000000 -0.000040 16 H 0.000000 0.000008 -0.000000 -0.000000 -0.000000 0.000000 17 H 0.002358 0.007207 -0.000162 -0.000127 0.000003 0.000011 18 H 0.006106 -0.000079 -0.000134 -0.000124 0.000163 0.007018 19 C 5.198107 0.361051 0.364123 0.361683 -0.004529 0.005518 20 H 0.361051 0.552153 -0.027995 -0.027789 -0.000002 -0.000172 21 H 0.364123 -0.027995 0.562403 -0.034816 -0.000422 -0.000002 22 H 0.361683 -0.027789 -0.034816 0.565426 0.005370 -0.000031 23 H -0.004529 -0.000002 -0.000422 0.005370 0.605743 -0.033728 24 H 0.005518 -0.000172 -0.000002 -0.000031 -0.033728 0.576118 25 H -0.000135 -0.000019 -0.000025 0.000065 0.006319 -0.004353 26 H 0.002118 -0.000085 0.003025 0.000151 -0.005048 0.005297 27 H 0.000001 0.000000 0.000000 0.000001 -0.000178 0.004578 28 C -0.000004 0.000000 -0.000011 -0.000000 0.000216 0.000006 29 H -0.000002 0.000000 0.000020 0.000003 0.000001 0.000003 30 H -0.000000 0.000000 0.000000 0.000000 0.000005 0.000000 31 H 0.000000 -0.000000 -0.000000 0.000000 -0.000050 0.000000 32 H -0.000000 0.000000 -0.000000 0.000000 -0.000001 0.000003 33 H 0.000000 -0.000000 0.000000 0.000000 -0.000006 -0.000000 34 H -0.000000 0.000000 0.000000 0.000000 0.000001 0.000000 25 26 27 28 29 30 1 C -0.000186 0.000045 -0.017385 -0.089086 0.005242 -0.002185 2 C 0.000057 -0.006479 -0.032455 0.379107 -0.024184 -0.032349 3 C -0.030201 -0.035956 0.350230 -0.048248 -0.006472 0.000316 4 C 0.364789 0.361972 -0.064050 -0.021222 0.002279 0.000309 5 C -0.046468 -0.036968 -0.002167 0.000348 -0.000134 -0.000023 6 C 0.000393 -0.003734 -0.000022 -0.000007 0.000005 0.000001 7 C 0.002971 -0.000006 -0.000006 -0.000000 -0.000000 0.000000 8 C -0.000097 0.000012 -0.000000 -0.000000 0.000000 0.000000 9 C -0.000002 -0.000000 0.000000 0.000000 -0.000000 -0.000000 10 C -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 11 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 12 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 14 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 15 O -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 16 H -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000003 -0.000001 -0.000000 0.000000 -0.000000 0.000000 18 H 0.000237 0.000011 0.000003 0.000000 -0.000000 -0.000000 19 C -0.000135 0.002118 0.000001 -0.000004 -0.000002 -0.000000 20 H -0.000019 -0.000085 0.000000 0.000000 0.000000 0.000000 21 H -0.000025 0.003025 0.000000 -0.000011 0.000020 0.000000 22 H 0.000065 0.000151 0.000001 -0.000000 0.000003 0.000000 23 H 0.006319 -0.005048 -0.000178 0.000216 0.000001 0.000005 24 H -0.004353 0.005297 0.004578 0.000006 0.000003 0.000000 25 H 0.593432 -0.035994 -0.002465 0.000438 -0.000165 0.000045 26 H -0.035994 0.596895 0.005401 0.002853 0.008139 -0.000208 27 H -0.002465 0.005401 0.625978 0.007856 -0.000040 -0.000173 28 C 0.000438 0.002853 0.007856 5.189593 0.359602 0.364530 29 H -0.000165 0.008139 -0.000040 0.359602 0.561223 -0.028258 30 H 0.000045 -0.000208 -0.000173 0.364530 -0.028258 0.577893 31 H -0.000023 -0.000197 -0.000185 0.363907 -0.028390 -0.037364 32 H -0.000010 0.000014 0.008879 0.005201 -0.000186 -0.000043 33 H -0.000004 0.000000 0.000259 -0.001092 -0.000053 -0.000881 34 H 0.000019 -0.000000 0.000287 -0.000820 -0.000033 0.004785 31 32 33 34 1 C -0.001960 0.363549 0.363067 0.362748 2 C -0.031616 -0.028850 -0.032540 -0.032517 3 C -0.000472 -0.004990 -0.001464 -0.001414 4 C 0.000691 -0.000001 -0.000122 -0.000215 5 C 0.000045 -0.000004 0.000015 -0.000004 6 C -0.000002 0.000000 -0.000000 0.000000 7 C 0.000000 0.000000 0.000000 -0.000000 8 C -0.000000 0.000000 -0.000000 -0.000000 9 C 0.000000 -0.000000 0.000000 -0.000000 10 C 0.000000 0.000000 0.000000 -0.000000 11 C -0.000000 0.000000 -0.000000 -0.000000 12 H -0.000000 0.000000 -0.000000 0.000000 13 H -0.000000 -0.000000 -0.000000 0.000000 14 H 0.000000 0.000000 0.000000 -0.000000 15 O -0.000000 0.000000 -0.000000 0.000000 16 H -0.000000 0.000000 -0.000000 0.000000 17 H -0.000000 0.000000 -0.000000 -0.000000 18 H 0.000000 -0.000000 0.000000 -0.000000 19 C 0.000000 -0.000000 0.000000 -0.000000 20 H -0.000000 0.000000 -0.000000 0.000000 21 H -0.000000 -0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 23 H -0.000050 -0.000001 -0.000006 0.000001 24 H 0.000000 0.000003 -0.000000 0.000000 25 H -0.000023 -0.000010 -0.000004 0.000019 26 H -0.000197 0.000014 0.000000 -0.000000 27 H -0.000185 0.008879 0.000259 0.000287 28 C 0.363907 0.005201 -0.001092 -0.000820 29 H -0.028390 -0.000186 -0.000053 -0.000033 30 H -0.037364 -0.000043 -0.000881 0.004785 31 H 0.579599 -0.000028 0.004793 -0.000888 32 H -0.000028 0.558348 -0.027426 -0.027532 33 H 0.004793 -0.027426 0.585408 -0.039019 34 H -0.000888 -0.027532 -0.039019 0.584926 Mulliken charges: 1 1 C -0.506193 2 C 0.188921 3 C -0.161653 4 C -0.305066 5 C -0.331458 6 C 0.184800 7 C -0.195178 8 C -0.099805 9 C -0.207286 10 C 0.446630 11 C -0.536935 12 H 0.174493 13 H 0.165025 14 H 0.165192 15 O -0.472555 16 H 0.120939 17 H 0.129771 18 H 0.176223 19 C -0.522530 20 H 0.159758 21 H 0.165632 22 H 0.162425 23 H 0.142623 24 H 0.154659 25 H 0.151381 26 H 0.138744 27 H 0.115653 28 C -0.513165 29 H 0.151402 30 H 0.153600 31 H 0.152137 32 H 0.153078 33 H 0.149064 34 H 0.149676 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.054376 2 C 0.188921 3 C -0.046000 4 C -0.014941 5 C -0.034176 6 C 0.184800 7 C -0.018955 8 C 0.029966 9 C -0.086348 10 C 0.446630 11 C -0.032225 15 O -0.472555 19 C -0.034715 28 C -0.056026 Electronic spatial extent (au): = 5973.0781 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7159 Y= 2.7287 Z= -0.4370 Tot= 2.8547 Quadrupole moment (field-independent basis, Debye-Ang): XX= -74.0869 YY= -86.5834 ZZ= -88.0923 XY= 5.1574 XZ= -2.8451 YZ= 0.1593 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.8340 YY= -3.6626 ZZ= -5.1715 XY= 5.1574 XZ= -2.8451 YZ= 0.1593 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 55.7350 YYY= 6.9096 ZZZ= 0.8143 XYY= -5.4351 XXY= 11.7063 XXZ= -10.0467 XZZ= 3.6738 YZZ= -2.1152 YYZ= -0.7090 XYZ= 2.4040 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6355.8320 YYYY= -956.7909 ZZZZ= -196.6472 XXXY= -11.0602 XXXZ= -34.8940 YYYX= 13.5717 YYYZ= -1.8321 ZZZX= -2.3443 ZZZY= 0.3798 XXYY= -1341.0951 XXZZ= -1193.1814 YYZZ= -194.2212 XXYZ= 4.8986 YYXZ= -11.2306 ZZXY= -18.7958 N-N= 8.093607482760D+02 E-N=-2.969098929358D+03 KE= 5.768847664153D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-10\SP\RB3LYP\6-31G(d)\C13H20O1\ZDANOVSKAIA\23-Aug-2 020\0\\#N B3LYP/6-31G(d) NMR Geom=Connectivity\\t-c pseudoionone C13H2 0O\\0,1\C\C,1,1.510882649\C,2,1.342235177,1,120.6552379\C,3,1.50497668 3,2,128.7544662,1,-179.6067636,0\C,4,1.554226069,3,111.8679854,2,115.8 550557,0\C,5,1.512642665,4,113.6716351,3,176.08859,0\C,6,1.356886639,5 ,119.3740903,4,-106.2263328,0\C,7,1.445814497,6,125.9265866,5,178.8941 138,0\C,8,1.358973666,7,127.2496572,6,-179.6276475,0\C,9,1.478740929,8 ,127.0695367,7,0.07091483,0\C,10,1.523709177,9,115.4126891,8,-179.8821 908,0\H,11,1.091562391,10,109.6087464,9,-179.9781196,0\H,11,1.09758175 4,10,110.6350577,9,-59.12281571,0\H,11,1.097584051,10,110.627065,9,59. 17758624,0\O,10,1.226997362,9,124.1552058,8,0.10586485,0\H,9,1.0883964 85,8,117.5752661,7,-179.9383706,0\H,8,1.0888726,7,117.0071167,6,0.3586 6163,0\H,7,1.084828522,6,118.6174093,5,-1.07552029,0\C,6,1.507425767,5 ,115.4354691,4,73.35258223,0\H,19,1.091669199,6,113.7829764,5,178.8843 768,0\H,19,1.097933206,6,110.9259775,5,-59.69570815,0\H,19,1.098595988 ,6,110.1116921,5,57.71398066,0\H,5,1.099428423,4,108.1100168,3,-61.709 7204,0\H,5,1.096138544,4,108.6067609,3,53.91710986,0\H,4,1.099427585,3 ,109.3205048,2,-124.7423183,0\H,4,1.094515646,3,111.2829576,2,-7.40963 256,0\H,3,1.091862814,2,117.1456954,1,-0.53292912,0\C,2,1.509582528,1, 114.2965422,3,179.7699344,0\H,28,1.092470344,2,113.4837789,1,179.31755 87,0\H,28,1.099011648,2,110.6551278,1,-59.41337532,0\H,28,1.09896107,2 ,110.5652912,1,58.08460219,0\H,1,1.094472196,2,111.9443927,3,0.1566321 2,0\H,1,1.099295985,2,111.1178153,3,121.0629672,0\H,1,1.099280899,2,11 1.123312,3,-120.7215689,0\\Version=ES64L-G16RevC.01\State=1-A\HF=-582. 6172191\RMSD=3.362e-09\Dipole=-0.9315596,-0.0886055,0.6210789\Quadrupo le=-1.6460476,-3.8125889,5.4586365,0.6105183,5.2685357,-0.4552223\PG=C 01 [X(C13H20O1)]\\@ The archive entry for this job was punched. ALL MEN WHO EXPLORE DEPLORE THAT FRUSTRATING HURDLE THE GIRDLE. -- COLIN FLETCHER Job cpu time: 0 days 0 hours 8 minutes 49.2 seconds. Elapsed time: 0 days 0 hours 0 minutes 51.6 seconds. File lengths (MBytes): RWF= 42 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Sun Aug 23 17:19:18 2020.