Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/65235/Gau-23381.inp -scrdir=/home/scan-user-1/run/65235/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 23382. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, 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, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 2-Nov-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2861417.cx1b/rwf --------------------------------------------- # opt=(ts,modredundant,noeigen) freq hf/3-21g --------------------------------------------- 1/5=1,11=1,18=120,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.14564 0.61149 -1.25783 C -0.38892 -0.72809 -1.19162 C -1.50111 -0.95386 -0.23744 O -1.8557 0.27134 0.27594 C -0.89348 1.264 -0.13176 O -2.06222 -1.97478 0.04941 O -1.12671 2.46129 -0.00648 H 0.26815 1.18852 -2.05417 H -0.09977 -1.4881 -1.88 C 0.34732 0.80479 1.0579 C 0.86432 -1.46155 0.46109 C 2.1925 -1.16392 -0.20576 C 1.3421 1.19975 0.152 C 2.53278 0.34346 -0.16426 C 0.22469 -0.58486 1.28397 H -0.05341 1.48968 1.77249 H 0.57199 -2.49468 0.49271 H 2.19926 -1.53249 -1.22247 H 2.95534 -1.71381 0.3349 H 1.3592 2.23924 -0.1148 H 3.00488 0.66599 -1.08148 H 3.23349 0.52926 0.64855 H -0.52957 -0.9337 1.95568 The following ModRedundant input section has been read: B 1 13 D B 2 11 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3631 estimate D2E/DX2 ! ! R2 R(1,5) 1.501 estimate D2E/DX2 ! ! R3 R(1,8) 1.0669 estimate D2E/DX2 ! ! R4 R(1,13) 2.1324 calc D2E/DXDY, step= 0.0026 ! ! R5 R(2,3) 1.4827 estimate D2E/DX2 ! ! R6 R(2,9) 1.0654 estimate D2E/DX2 ! ! R7 R(2,11) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R8 R(3,4) 1.3749 estimate D2E/DX2 ! ! R9 R(3,6) 1.1998 estimate D2E/DX2 ! ! R10 R(4,5) 1.4413 estimate D2E/DX2 ! ! R11 R(5,7) 1.2262 estimate D2E/DX2 ! ! R12 R(5,10) 1.7793 estimate D2E/DX2 ! ! R13 R(10,13) 1.4022 estimate D2E/DX2 ! ! R14 R(10,15) 1.4132 estimate D2E/DX2 ! ! R15 R(10,16) 1.0679 estimate D2E/DX2 ! ! R16 R(11,12) 1.5157 estimate D2E/DX2 ! ! R17 R(11,15) 1.3619 estimate D2E/DX2 ! ! R18 R(11,17) 1.0742 estimate D2E/DX2 ! ! R19 R(12,14) 1.5459 estimate D2E/DX2 ! ! R20 R(12,18) 1.0815 estimate D2E/DX2 ! ! R21 R(12,19) 1.0847 estimate D2E/DX2 ! ! R22 R(13,14) 1.5003 estimate D2E/DX2 ! ! R23 R(13,20) 1.0733 estimate D2E/DX2 ! ! R24 R(14,21) 1.0808 estimate D2E/DX2 ! ! R25 R(14,22) 1.0891 estimate D2E/DX2 ! ! R26 R(15,23) 1.0685 estimate D2E/DX2 ! ! A1 A(2,1,5) 107.5692 estimate D2E/DX2 ! ! A2 A(2,1,8) 129.5661 estimate D2E/DX2 ! ! A3 A(5,1,8) 121.2019 estimate D2E/DX2 ! ! A4 A(1,2,3) 108.3473 estimate D2E/DX2 ! ! A5 A(1,2,9) 128.4058 estimate D2E/DX2 ! ! A6 A(3,2,9) 120.7143 estimate D2E/DX2 ! ! A7 A(2,3,4) 107.3406 estimate D2E/DX2 ! ! A8 A(2,3,6) 129.3646 estimate D2E/DX2 ! ! A9 A(4,3,6) 123.2572 estimate D2E/DX2 ! ! A10 A(3,4,5) 109.6288 estimate D2E/DX2 ! ! A11 A(1,5,4) 104.2064 estimate D2E/DX2 ! ! A12 A(1,5,7) 126.5746 estimate D2E/DX2 ! ! A13 A(1,5,10) 92.405 estimate D2E/DX2 ! ! A14 A(4,5,7) 121.1035 estimate D2E/DX2 ! ! A15 A(4,5,10) 95.6632 estimate D2E/DX2 ! ! A16 A(7,5,10) 108.4417 estimate D2E/DX2 ! ! A17 A(5,10,13) 89.4313 estimate D2E/DX2 ! ! A18 A(5,10,15) 107.4711 estimate D2E/DX2 ! ! A19 A(5,10,16) 91.157 estimate D2E/DX2 ! ! A20 A(13,10,15) 116.2235 estimate D2E/DX2 ! ! A21 A(13,10,16) 121.1908 estimate D2E/DX2 ! ! A22 A(15,10,16) 119.4102 estimate D2E/DX2 ! ! A23 A(12,11,15) 123.4339 estimate D2E/DX2 ! ! A24 A(12,11,17) 116.1227 estimate D2E/DX2 ! ! A25 A(15,11,17) 118.2632 estimate D2E/DX2 ! ! A26 A(11,12,14) 111.8734 estimate D2E/DX2 ! ! A27 A(11,12,18) 110.6202 estimate D2E/DX2 ! ! A28 A(11,12,19) 107.3023 estimate D2E/DX2 ! ! A29 A(14,12,18) 110.866 estimate D2E/DX2 ! ! A30 A(14,12,19) 109.0345 estimate D2E/DX2 ! ! A31 A(18,12,19) 106.9429 estimate D2E/DX2 ! ! A32 A(10,13,14) 122.577 estimate D2E/DX2 ! ! A33 A(10,13,20) 116.4034 estimate D2E/DX2 ! ! A34 A(14,13,20) 119.1902 estimate D2E/DX2 ! ! A35 A(12,14,13) 112.7988 estimate D2E/DX2 ! ! A36 A(12,14,21) 111.3673 estimate D2E/DX2 ! ! A37 A(12,14,22) 109.1481 estimate D2E/DX2 ! ! A38 A(13,14,21) 110.8067 estimate D2E/DX2 ! ! A39 A(13,14,22) 104.8272 estimate D2E/DX2 ! ! A40 A(21,14,22) 107.5416 estimate D2E/DX2 ! ! A41 A(10,15,11) 119.7062 estimate D2E/DX2 ! ! A42 A(10,15,23) 118.8696 estimate D2E/DX2 ! ! A43 A(11,15,23) 120.0788 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 11.9354 estimate D2E/DX2 ! ! D2 D(5,1,2,9) 173.6664 estimate D2E/DX2 ! ! D3 D(8,1,2,3) -153.1978 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 8.5332 estimate D2E/DX2 ! ! D5 D(2,1,5,4) -17.0056 estimate D2E/DX2 ! ! D6 D(2,1,5,7) -165.3681 estimate D2E/DX2 ! ! D7 D(2,1,5,10) 79.4548 estimate D2E/DX2 ! ! D8 D(8,1,5,4) 149.6245 estimate D2E/DX2 ! ! D9 D(8,1,5,7) 1.2619 estimate D2E/DX2 ! ! D10 D(8,1,5,10) -113.9152 estimate D2E/DX2 ! ! D11 D(1,2,3,4) -2.1521 estimate D2E/DX2 ! ! D12 D(1,2,3,6) 175.6364 estimate D2E/DX2 ! ! D13 D(9,2,3,4) -165.5494 estimate D2E/DX2 ! ! D14 D(9,2,3,6) 12.2391 estimate D2E/DX2 ! ! D15 D(2,3,4,5) -9.0888 estimate D2E/DX2 ! ! D16 D(6,3,4,5) 172.9557 estimate D2E/DX2 ! ! D17 D(3,4,5,1) 15.8375 estimate D2E/DX2 ! ! D18 D(3,4,5,7) 166.3667 estimate D2E/DX2 ! ! D19 D(3,4,5,10) -78.0963 estimate D2E/DX2 ! ! D20 D(1,5,10,13) 44.2818 estimate D2E/DX2 ! ! D21 D(1,5,10,15) -73.1146 estimate D2E/DX2 ! ! D22 D(1,5,10,16) 165.4679 estimate D2E/DX2 ! ! D23 D(4,5,10,13) 148.8185 estimate D2E/DX2 ! ! D24 D(4,5,10,15) 31.4222 estimate D2E/DX2 ! ! D25 D(4,5,10,16) -89.9953 estimate D2E/DX2 ! ! D26 D(7,5,10,13) -85.7105 estimate D2E/DX2 ! ! D27 D(7,5,10,15) 156.8931 estimate D2E/DX2 ! ! D28 D(7,5,10,16) 35.4757 estimate D2E/DX2 ! ! D29 D(5,10,13,14) -132.1208 estimate D2E/DX2 ! ! D30 D(5,10,13,20) 63.4276 estimate D2E/DX2 ! ! D31 D(15,10,13,14) -22.8643 estimate D2E/DX2 ! ! D32 D(15,10,13,20) 172.6841 estimate D2E/DX2 ! ! D33 D(16,10,13,14) 136.8709 estimate D2E/DX2 ! ! D34 D(16,10,13,20) -27.5806 estimate D2E/DX2 ! ! D35 D(5,10,15,11) 85.9091 estimate D2E/DX2 ! ! D36 D(5,10,15,23) -80.8637 estimate D2E/DX2 ! ! D37 D(13,10,15,11) -12.3376 estimate D2E/DX2 ! ! D38 D(13,10,15,23) -179.1104 estimate D2E/DX2 ! ! D39 D(16,10,15,11) -172.4532 estimate D2E/DX2 ! ! D40 D(16,10,15,23) 20.7741 estimate D2E/DX2 ! ! D41 D(15,11,12,14) -15.6343 estimate D2E/DX2 ! ! D42 D(15,11,12,18) -139.7693 estimate D2E/DX2 ! ! D43 D(15,11,12,19) 103.9137 estimate D2E/DX2 ! ! D44 D(17,11,12,14) -178.5233 estimate D2E/DX2 ! ! D45 D(17,11,12,18) 57.3416 estimate D2E/DX2 ! ! D46 D(17,11,12,19) -58.9754 estimate D2E/DX2 ! ! D47 D(12,11,15,10) 32.3209 estimate D2E/DX2 ! ! D48 D(12,11,15,23) -161.068 estimate D2E/DX2 ! ! D49 D(17,11,15,10) -165.1323 estimate D2E/DX2 ! ! D50 D(17,11,15,23) 1.4789 estimate D2E/DX2 ! ! D51 D(11,12,14,13) -16.456 estimate D2E/DX2 ! ! D52 D(11,12,14,21) -141.781 estimate D2E/DX2 ! ! D53 D(11,12,14,22) 99.6351 estimate D2E/DX2 ! ! D54 D(18,12,14,13) 107.5414 estimate D2E/DX2 ! ! D55 D(18,12,14,21) -17.7836 estimate D2E/DX2 ! ! D56 D(18,12,14,22) -136.3675 estimate D2E/DX2 ! ! D57 D(19,12,14,13) -134.9799 estimate D2E/DX2 ! ! D58 D(19,12,14,21) 99.6951 estimate D2E/DX2 ! ! D59 D(19,12,14,22) -18.8888 estimate D2E/DX2 ! ! D60 D(10,13,14,12) 36.7897 estimate D2E/DX2 ! ! D61 D(10,13,14,21) 162.418 estimate D2E/DX2 ! ! D62 D(10,13,14,22) -81.8524 estimate D2E/DX2 ! ! D63 D(20,13,14,12) -159.1734 estimate D2E/DX2 ! ! D64 D(20,13,14,21) -33.545 estimate D2E/DX2 ! ! D65 D(20,13,14,22) 82.1845 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.145638 0.611486 -1.257825 2 6 0 -0.388916 -0.728086 -1.191620 3 6 0 -1.501114 -0.953859 -0.237443 4 8 0 -1.855702 0.271345 0.275935 5 6 0 -0.893477 1.264003 -0.131758 6 8 0 -2.062215 -1.974783 0.049406 7 8 0 -1.126705 2.461295 -0.006482 8 1 0 0.268153 1.188520 -2.054172 9 1 0 -0.099770 -1.488099 -1.879999 10 6 0 0.347325 0.804785 1.057901 11 6 0 0.864320 -1.461548 0.461085 12 6 0 2.192498 -1.163917 -0.205764 13 6 0 1.342104 1.199753 0.152003 14 6 0 2.532781 0.343455 -0.164260 15 6 0 0.224686 -0.584864 1.283970 16 1 0 -0.053410 1.489683 1.772487 17 1 0 0.571993 -2.494682 0.492708 18 1 0 2.199259 -1.532487 -1.222472 19 1 0 2.955336 -1.713811 0.334898 20 1 0 1.359201 2.239237 -0.114802 21 1 0 3.004885 0.665989 -1.081484 22 1 0 3.233488 0.529256 0.648547 23 1 0 -0.529570 -0.933699 1.955684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363093 0.000000 3 C 2.308419 1.482704 0.000000 4 O 2.322162 2.303050 1.374923 0.000000 5 C 1.501022 2.312209 2.302022 1.441340 0.000000 6 O 3.474321 2.427824 1.199751 2.266948 3.447971 7 O 2.439292 3.481528 3.443370 2.325312 1.226213 8 H 1.066939 2.202070 3.319728 3.283499 2.247389 9 H 2.190311 1.065406 2.224223 3.290439 3.355649 10 C 2.375492 2.819945 2.861375 2.397781 1.779257 11 C 2.876133 2.200000 2.518127 3.230436 3.296959 12 C 3.118616 2.797420 3.699715 4.322029 3.927277 13 C 2.132381 2.918616 3.587980 3.332156 2.254433 14 C 2.905452 3.277192 4.238005 4.411094 3.547915 15 C 2.833569 2.554519 2.330073 2.465206 2.583192 16 H 3.156347 3.717122 3.479448 2.640506 2.093511 17 H 3.636983 2.623198 2.684218 3.686679 4.082312 18 H 3.177486 2.710473 3.872706 4.684201 4.309876 19 H 4.190443 3.806039 4.556868 5.204844 4.888609 20 H 2.494116 3.608387 4.288624 3.789574 2.454776 21 H 3.155925 3.670621 4.862133 5.061979 4.056701 22 H 3.880659 4.253110 5.039947 5.109326 4.263867 23 H 3.586313 3.157148 2.398773 2.456077 3.052824 6 7 8 9 10 6 O 0.000000 7 O 4.533993 0.000000 8 H 4.456696 2.785430 0.000000 9 H 2.794755 4.490253 2.707396 0.000000 10 C 3.814308 2.459614 3.136641 3.753461 0.000000 11 C 2.999583 4.423968 3.701998 2.531965 2.399946 12 C 4.338802 4.919246 3.557200 2.857035 2.979480 13 C 4.655920 2.776981 2.453712 3.665048 1.402226 14 C 5.151104 4.231072 3.068296 3.637124 2.546119 15 C 2.947192 3.573599 3.780207 3.306328 1.413249 16 H 4.359683 2.293626 3.851937 4.712747 1.067852 17 H 2.721372 5.262744 4.488306 2.663496 3.355057 18 H 4.469168 5.337693 3.438717 2.391620 3.754012 19 H 5.032438 5.849026 4.620836 3.780262 3.696997 20 H 5.430563 2.498154 2.460802 4.374648 2.111108 21 H 5.824782 4.631284 2.951078 3.862202 3.414507 22 H 5.888434 4.813847 4.066021 4.644769 2.928042 23 H 2.658337 3.966441 4.606422 3.899301 2.144128 11 12 13 14 15 11 C 0.000000 12 C 1.515695 0.000000 13 C 2.721458 2.537341 0.000000 14 C 2.536308 1.545861 1.500326 0.000000 15 C 1.361927 2.535131 2.390571 2.878619 0.000000 16 H 3.357346 3.999897 2.158122 3.428296 2.149357 17 H 1.074161 2.210167 3.789196 3.511598 2.096216 18 H 2.149758 1.081473 3.176324 2.179497 3.328540 19 H 2.109955 1.084722 3.335389 2.158716 3.103499 20 H 3.777878 3.504869 1.073314 2.230184 3.349512 21 H 3.389388 2.185271 2.138044 1.080838 3.858692 22 H 3.100226 2.163410 2.067234 1.089113 3.270767 23 H 2.110777 3.483463 3.362744 3.937420 1.068545 16 17 18 19 20 16 H 0.000000 17 H 4.231328 0.000000 18 H 4.814334 2.552578 0.000000 19 H 4.624023 2.512964 1.740669 0.000000 20 H 2.473693 4.837226 4.019768 4.286778 0.000000 21 H 4.263425 4.287993 2.345678 2.769845 2.473431 22 H 3.604076 4.031383 2.970038 2.281906 2.649469 23 H 2.476504 2.406327 4.231516 3.921746 4.233425 21 22 23 21 H 0.000000 22 H 1.750418 0.000000 23 H 4.927044 4.243754 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 0.145638 0.611486 1.257825 2 6 0 0.388916 -0.728086 1.191620 3 6 0 1.501114 -0.953859 0.237443 4 8 0 1.855702 0.271345 -0.275935 5 6 0 0.893477 1.264003 0.131758 6 8 0 2.062215 -1.974783 -0.049406 7 8 0 1.126705 2.461295 0.006482 8 1 0 -0.268153 1.188520 2.054172 9 1 0 0.099770 -1.488099 1.879999 10 6 0 -0.347325 0.804785 -1.057901 11 6 0 -0.864320 -1.461548 -0.461085 12 6 0 -2.192498 -1.163917 0.205764 13 6 0 -1.342104 1.199753 -0.152003 14 6 0 -2.532781 0.343455 0.164260 15 6 0 -0.224686 -0.584864 -1.283970 16 1 0 0.053410 1.489683 -1.772487 17 1 0 -0.571993 -2.494682 -0.492708 18 1 0 -2.199259 -1.532487 1.222472 19 1 0 -2.955336 -1.713811 -0.334898 20 1 0 -1.359201 2.239237 0.114802 21 1 0 -3.004885 0.665989 1.081484 22 1 0 -3.233488 0.529256 -0.648547 23 1 0 0.529570 -0.933699 -1.955684 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2918784 1.0578091 0.7406021 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 857.4843735131 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess 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) 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) The electronic state of the initial guess is 1-A. 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. Keep R1 ints in memory in canonical form, NReq=46074925. SCF Done: E(RHF) = -605.489636126 A.U. after 17 cycles Convg = 0.5020D-08 -V/T = 2.0006 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.50346 -20.44218 -20.39616 -11.33886 -11.33717 Alpha occ. eigenvalues -- -11.27417 -11.23165 -11.22364 -11.22312 -11.21622 Alpha occ. eigenvalues -- -11.21276 -11.19904 -11.19787 -1.48368 -1.39928 Alpha occ. eigenvalues -- -1.34539 -1.21545 -1.11370 -1.08360 -1.07282 Alpha occ. eigenvalues -- -0.94252 -0.89500 -0.87515 -0.82082 -0.79678 Alpha occ. eigenvalues -- -0.75779 -0.71490 -0.69913 -0.68306 -0.65860 Alpha occ. eigenvalues -- -0.64639 -0.63549 -0.62331 -0.61713 -0.60374 Alpha occ. eigenvalues -- -0.57632 -0.56567 -0.55834 -0.53765 -0.52407 Alpha occ. eigenvalues -- -0.50973 -0.47330 -0.44706 -0.42569 -0.39962 Alpha occ. eigenvalues -- -0.35265 -0.31967 Alpha virt. eigenvalues -- 0.03757 0.11838 0.13450 0.21731 0.24795 Alpha virt. eigenvalues -- 0.25435 0.27794 0.29226 0.29695 0.31616 Alpha virt. eigenvalues -- 0.32901 0.34881 0.35647 0.37114 0.37475 Alpha virt. eigenvalues -- 0.39546 0.39704 0.40569 0.42003 0.45373 Alpha virt. eigenvalues -- 0.46693 0.48143 0.57681 0.61608 0.62929 Alpha virt. eigenvalues -- 0.66995 0.67547 0.70157 0.82625 0.85103 Alpha virt. eigenvalues -- 0.90598 0.91905 0.93815 0.94655 0.97534 Alpha virt. eigenvalues -- 0.98861 0.99885 1.01795 1.04071 1.06582 Alpha virt. eigenvalues -- 1.07006 1.08365 1.10502 1.12971 1.13949 Alpha virt. eigenvalues -- 1.15502 1.17598 1.19642 1.21448 1.22981 Alpha virt. eigenvalues -- 1.24574 1.26352 1.28410 1.29566 1.30094 Alpha virt. eigenvalues -- 1.31240 1.32795 1.35220 1.37195 1.37395 Alpha virt. eigenvalues -- 1.39088 1.40913 1.47046 1.48489 1.55539 Alpha virt. eigenvalues -- 1.61289 1.65112 1.67740 1.76657 1.83595 Alpha virt. eigenvalues -- 1.89479 1.93161 1.97160 1.99230 2.00105 Alpha virt. eigenvalues -- 2.01676 2.05516 2.08966 2.12807 2.20812 Alpha virt. eigenvalues -- 2.27705 2.30477 2.51607 2.55420 2.62394 Alpha virt. eigenvalues -- 3.17655 3.35887 3.69487 3.81140 3.98322 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.303972 0.064816 -0.073906 -0.099410 0.106865 0.004251 2 C 0.064816 6.153202 0.129566 -0.098439 -0.080655 -0.088502 3 C -0.073906 0.129566 4.512705 0.185435 -0.097109 0.576652 4 O -0.099410 -0.098439 0.185435 8.662724 0.166699 -0.046361 5 C 0.106865 -0.080655 -0.097109 0.166699 4.847821 -0.000993 6 O 0.004251 -0.088502 0.576652 -0.046361 -0.000993 8.183438 7 O -0.080472 0.004907 -0.000949 -0.037244 0.557056 -0.000001 8 H 0.396751 -0.024502 0.002090 0.001126 -0.026440 -0.000001 9 H -0.025365 0.390940 -0.023127 0.001303 0.002515 -0.001332 10 C -0.150931 -0.063466 0.022539 -0.055416 -0.210407 0.000747 11 C -0.014535 0.012559 -0.039726 -0.005455 0.002925 -0.003676 12 C -0.010424 -0.031830 0.001253 -0.000042 -0.000195 0.000062 13 C -0.005559 0.012338 0.002343 0.000890 -0.066004 -0.000018 14 C -0.019736 -0.005279 -0.000078 -0.000030 0.003336 0.000001 15 C -0.055649 -0.005008 -0.120341 -0.005508 0.014532 -0.012286 16 H 0.008555 -0.000255 0.000476 -0.003049 -0.017468 -0.000005 17 H 0.001157 -0.011262 0.003634 0.000110 -0.000153 0.004940 18 H 0.002214 -0.004078 0.000198 0.000001 0.000041 0.000003 19 H 0.000108 0.001491 -0.000047 0.000000 -0.000002 -0.000001 20 H -0.016310 0.001555 -0.000151 0.000309 0.007410 0.000000 21 H -0.000413 0.000248 0.000007 0.000001 -0.000133 0.000000 22 H 0.001585 0.000130 0.000008 0.000000 -0.000071 0.000000 23 H -0.000059 0.002855 0.000239 -0.001760 0.000483 0.002064 7 8 9 10 11 12 1 C -0.080472 0.396751 -0.025365 -0.150931 -0.014535 -0.010424 2 C 0.004907 -0.024502 0.390940 -0.063466 0.012559 -0.031830 3 C -0.000949 0.002090 -0.023127 0.022539 -0.039726 0.001253 4 O -0.037244 0.001126 0.001303 -0.055416 -0.005455 -0.000042 5 C 0.557056 -0.026440 0.002515 -0.210407 0.002925 -0.000195 6 O -0.000001 -0.000001 -0.001332 0.000747 -0.003676 0.000062 7 O 8.296132 -0.002253 -0.000003 -0.069038 -0.000030 0.000000 8 H -0.002253 0.355498 -0.000143 0.000792 0.000393 -0.000130 9 H -0.000003 -0.000143 0.367919 -0.000210 -0.001557 -0.001077 10 C -0.069038 0.000792 -0.000210 6.437126 -0.103137 0.005835 11 C -0.000030 0.000393 -0.001557 -0.103137 5.526421 0.255764 12 C 0.000000 -0.000130 -0.001077 0.005835 0.255764 5.437841 13 C -0.011304 -0.003661 0.000008 0.300042 -0.026120 -0.063727 14 C 0.000104 -0.000407 0.000029 -0.076651 -0.070544 0.237114 15 C 0.002487 0.000132 0.001353 0.182751 0.429748 -0.087677 16 H -0.000210 0.000023 0.000000 0.380247 0.001967 -0.000004 17 H 0.000000 -0.000002 -0.000290 0.004203 0.391303 -0.030461 18 H 0.000000 -0.000046 0.000831 0.000027 -0.047655 0.386056 19 H 0.000000 0.000001 0.000039 -0.000598 -0.049045 0.395531 20 H 0.014234 -0.000316 0.000005 -0.056311 -0.000443 0.001988 21 H 0.000002 0.000375 -0.000023 0.003169 0.003128 -0.035154 22 H -0.000004 0.000014 -0.000002 0.001250 0.004179 -0.042844 23 H 0.000021 -0.000001 -0.000026 -0.037872 -0.036436 0.001559 13 14 15 16 17 18 1 C -0.005559 -0.019736 -0.055649 0.008555 0.001157 0.002214 2 C 0.012338 -0.005279 -0.005008 -0.000255 -0.011262 -0.004078 3 C 0.002343 -0.000078 -0.120341 0.000476 0.003634 0.000198 4 O 0.000890 -0.000030 -0.005508 -0.003049 0.000110 0.000001 5 C -0.066004 0.003336 0.014532 -0.017468 -0.000153 0.000041 6 O -0.000018 0.000001 -0.012286 -0.000005 0.004940 0.000003 7 O -0.011304 0.000104 0.002487 -0.000210 0.000000 0.000000 8 H -0.003661 -0.000407 0.000132 0.000023 -0.000002 -0.000046 9 H 0.000008 0.000029 0.001353 0.000000 -0.000290 0.000831 10 C 0.300042 -0.076651 0.182751 0.380247 0.004203 0.000027 11 C -0.026120 -0.070544 0.429748 0.001967 0.391303 -0.047655 12 C -0.063727 0.237114 -0.087677 -0.000004 -0.030461 0.386056 13 C 5.574965 0.234421 -0.120600 -0.027400 -0.000258 0.002409 14 C 0.234421 5.471915 0.006767 0.000421 0.002238 -0.040952 15 C -0.120600 0.006767 5.636283 -0.022431 -0.043041 0.002835 16 H -0.027400 0.000421 -0.022431 0.320549 -0.000025 -0.000002 17 H -0.000258 0.002238 -0.043041 -0.000025 0.397780 0.000035 18 H 0.002409 -0.040952 0.002835 -0.000002 0.000035 0.490342 19 H 0.004138 -0.042005 0.001256 0.000005 -0.002051 -0.025021 20 H 0.371286 -0.024274 0.005737 -0.001517 -0.000001 -0.000074 21 H -0.045917 0.391107 -0.000209 -0.000004 -0.000023 -0.003494 22 H -0.059737 0.384445 0.000125 -0.000041 -0.000012 0.002591 23 H 0.002679 -0.000008 0.403532 -0.001165 -0.001804 -0.000014 19 20 21 22 23 1 C 0.000108 -0.016310 -0.000413 0.001585 -0.000059 2 C 0.001491 0.001555 0.000248 0.000130 0.002855 3 C -0.000047 -0.000151 0.000007 0.000008 0.000239 4 O 0.000000 0.000309 0.000001 0.000000 -0.001760 5 C -0.000002 0.007410 -0.000133 -0.000071 0.000483 6 O -0.000001 0.000000 0.000000 0.000000 0.002064 7 O 0.000000 0.014234 0.000002 -0.000004 0.000021 8 H 0.000001 -0.000316 0.000375 0.000014 -0.000001 9 H 0.000039 0.000005 -0.000023 -0.000002 -0.000026 10 C -0.000598 -0.056311 0.003169 0.001250 -0.037872 11 C -0.049045 -0.000443 0.003128 0.004179 -0.036436 12 C 0.395531 0.001988 -0.035154 -0.042844 0.001559 13 C 0.004138 0.371286 -0.045917 -0.059737 0.002679 14 C -0.042005 -0.024274 0.391107 0.384445 -0.000008 15 C 0.001256 0.005737 -0.000209 0.000125 0.403532 16 H 0.000005 -0.001517 -0.000004 -0.000041 -0.001165 17 H -0.002051 -0.000001 -0.000023 -0.000012 -0.001804 18 H -0.025021 -0.000074 -0.003494 0.002591 -0.000014 19 H 0.464625 -0.000006 0.000992 -0.004829 -0.000043 20 H -0.000006 0.382025 -0.000947 -0.001346 -0.000007 21 H 0.000992 -0.000947 0.462429 -0.020832 0.000001 22 H -0.004829 -0.001346 -0.020832 0.467572 -0.000014 23 H -0.000043 -0.000007 0.000001 -0.000014 0.364908 Mulliken atomic charges: 1 1 C -0.337505 2 C -0.361329 3 C 0.918289 4 O -0.665883 5 C 0.789944 6 O -0.618980 7 O -0.673436 8 H 0.300704 9 H 0.288214 10 C -0.514691 11 C -0.230030 12 C -0.419437 13 C -0.075213 14 C -0.451934 15 C -0.214790 16 H 0.361331 17 H 0.283983 18 H 0.233755 19 H 0.255461 20 H 0.317152 21 H 0.245692 22 H 0.267835 23 H 0.300868 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.036801 2 C -0.073115 3 C 0.918289 4 O -0.665883 5 C 0.789944 6 O -0.618980 7 O -0.673436 10 C -0.153359 11 C 0.053953 12 C 0.069778 13 C 0.241940 14 C 0.061594 15 C 0.086078 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1703.7992 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -8.3854 Y= -1.4719 Z= 1.5739 Tot= 8.6578 Quadrupole moment (field-independent basis, Debye-Ang): XX= -82.2185 YY= -87.2539 ZZ= -71.6034 XY= -1.1430 XZ= -0.5601 YZ= -0.8702 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.8599 YY= -6.8953 ZZ= 8.7553 XY= -1.1430 XZ= -0.5601 YZ= -0.8702 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.5051 YYY= -19.1835 ZZZ= 2.6499 XYY= -35.0946 XXY= 8.4977 XXZ= 5.1713 XZZ= 6.9134 YZZ= 2.2251 YYZ= 2.0492 XYZ= -1.4469 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1049.4028 YYYY= -883.7606 ZZZZ= -322.4337 XXXY= 18.3726 XXXZ= 8.3183 YYYX= -14.2759 YYYZ= -2.3251 ZZZX= -25.4370 ZZZY= -4.7745 XXYY= -350.2632 XXZZ= -227.8489 YYZZ= -170.3422 XXYZ= 0.4857 YYXZ= -3.0963 ZZXY= -5.0128 N-N= 8.574843735131D+02 E-N=-3.132731995846D+03 KE= 6.051236536177D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004231040 -0.001740602 -0.003936044 2 6 -0.004673829 0.002778375 -0.006156466 3 6 -0.029356493 -0.006267287 -0.025875781 4 8 0.000004696 -0.000011682 -0.000006707 5 6 -0.075121942 0.027771116 -0.072028398 6 8 0.000004014 0.000005700 -0.000001398 7 8 -0.000013782 0.000035075 -0.000008525 8 1 0.000029356 0.000028653 0.000016461 9 1 -0.000001517 -0.000003958 -0.000000300 10 6 0.075112455 -0.027777498 0.071992919 11 6 0.004653562 -0.002721578 0.006154895 12 6 0.000023714 0.000021297 0.000018442 13 6 0.004204873 0.001668749 0.003962337 14 6 -0.000014332 -0.000012956 -0.000009397 15 6 0.029338316 0.006260093 0.025860111 16 1 0.000023792 -0.000020271 0.000017335 17 1 0.000003063 -0.000000583 0.000002587 18 1 -0.000000089 -0.000012085 0.000001709 19 1 0.000007485 -0.000006730 -0.000006627 20 1 0.000004789 -0.000001930 -0.000004694 21 1 0.000000146 -0.000000287 0.000004029 22 1 0.000002655 0.000009483 0.000003021 23 1 0.000000109 -0.000001092 0.000000493 ------------------------------------------------------------------- Cartesian Forces: Max 0.075121942 RMS 0.019614177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.116509365 RMS 0.012792303 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00078311 RMS(Int)= 0.00017276 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00017276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.146702 0.611249 -1.258623 2 6 0 -0.389707 -0.728380 -1.192012 3 6 0 -1.501096 -0.954185 -0.236943 4 8 0 -1.855477 0.271040 0.276493 5 6 0 -0.893699 1.263873 -0.131899 6 8 0 -2.061837 -1.975147 0.050476 7 8 0 -1.127028 2.461142 -0.006593 8 1 0 0.266377 1.188242 -2.055369 9 1 0 -0.100997 -1.488449 -1.880512 10 6 0 0.347588 0.805009 1.057771 11 6 0 0.864242 -1.461237 0.460568 12 6 0 2.192794 -1.163747 -0.205659 13 6 0 1.342932 1.199944 0.152392 14 6 0 2.533540 0.343508 -0.163573 15 6 0 0.224560 -0.584629 1.283495 16 1 0 -0.053177 1.489958 1.772291 17 1 0 0.571659 -2.494311 0.491776 18 1 0 2.199872 -1.532012 -1.222475 19 1 0 2.955240 -1.714028 0.335163 20 1 0 1.360333 2.239483 -0.114177 21 1 0 3.006114 0.666157 -1.080515 22 1 0 3.233966 0.528919 0.649565 23 1 0 -0.529984 -0.933430 1.954904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363120 0.000000 3 C 2.308419 1.482677 0.000000 4 O 2.322118 2.303004 1.374909 0.000000 5 C 1.501142 2.312341 2.302118 1.441360 0.000000 6 O 3.474324 2.427802 1.199751 2.266941 3.448051 7 O 2.439410 3.481654 3.443464 2.325366 1.226213 8 H 1.066939 2.202106 3.319733 3.283459 2.247495 9 H 2.190335 1.065406 2.224193 3.290390 3.355786 10 C 2.376456 2.820710 2.861586 2.397710 1.779512 11 C 2.876251 2.200110 2.517628 3.229789 3.296604 12 C 3.119709 2.798525 3.699962 4.321988 3.927495 13 C 2.134604 2.920256 3.588920 3.332879 2.255532 14 C 2.907665 3.279025 4.238830 4.411619 3.548808 15 C 2.833783 2.554628 2.329419 2.464300 2.582790 16 H 3.157105 3.717710 3.479558 2.640352 2.093688 17 H 3.636543 2.622570 2.683158 3.685715 4.081690 18 H 3.178252 2.711581 3.873284 4.684416 4.310048 19 H 4.191552 3.806893 4.556710 5.204511 4.888801 20 H 2.496409 3.610067 4.289798 3.790623 2.456173 21 H 3.158320 3.672705 4.863339 5.062870 4.057792 22 H 3.882896 4.254787 5.040467 5.109610 4.264793 23 H 3.586041 3.156708 2.397432 2.454535 3.052077 6 7 8 9 10 6 O 0.000000 7 O 4.534069 0.000000 8 H 4.456701 2.785558 0.000000 9 H 2.794723 4.490388 2.707436 0.000000 10 C 3.814346 2.459703 3.137690 3.754289 0.000000 11 C 2.999036 4.423624 3.702312 2.532406 2.399886 12 C 4.338877 4.919417 3.558702 2.858678 2.979436 13 C 4.656612 2.777876 2.456281 3.666754 1.402282 14 C 5.151647 4.231876 3.071236 3.639332 2.546184 15 C 2.946436 3.573211 3.780586 3.306632 1.413216 16 H 4.359623 2.293639 3.852807 4.713402 1.067852 17 H 2.720217 5.262169 4.488021 2.663076 3.355006 18 H 4.469780 5.337782 3.439752 2.393514 3.753951 19 H 5.031927 5.849252 4.622531 3.781625 3.696966 20 H 5.431525 2.499534 2.463752 4.376403 2.111121 21 H 5.825783 4.632293 2.954500 3.864772 3.414573 22 H 5.888530 4.814800 4.069148 4.646832 2.928146 23 H 2.656802 3.965735 4.606297 3.899037 2.144096 11 12 13 14 15 11 C 0.000000 12 C 1.515720 0.000000 13 C 2.721396 2.537223 0.000000 14 C 2.536378 1.545865 1.500288 0.000000 15 C 1.361926 2.535133 2.390575 2.878687 0.000000 16 H 3.357354 3.999853 2.158078 3.428268 2.149412 17 H 1.074161 2.210179 3.789137 3.511649 2.096230 18 H 2.149779 1.081473 3.176191 2.179492 3.328555 19 H 2.109953 1.084722 3.335292 2.158709 3.103464 20 H 3.777799 3.504759 1.073314 2.230151 3.349489 21 H 3.389447 2.185272 2.138028 1.080838 3.858763 22 H 3.100327 2.163462 2.067237 1.089113 3.270838 23 H 2.110803 3.483475 3.362759 3.937474 1.068545 16 17 18 19 20 16 H 0.000000 17 H 4.231375 0.000000 18 H 4.814266 2.552597 0.000000 19 H 4.624007 2.512932 1.740674 0.000000 20 H 2.473572 4.837147 4.019618 4.286710 0.000000 21 H 4.263380 4.288033 2.345661 2.769840 2.473410 22 H 3.604084 4.031463 2.970071 2.281961 2.649497 23 H 2.476590 2.406390 4.231567 3.921694 4.233411 21 22 23 21 H 0.000000 22 H 1.750408 0.000000 23 H 4.927112 4.243783 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 0.146451 0.611364 1.258695 2 6 0 0.390037 -0.728161 1.192084 3 6 0 1.501525 -0.953483 0.237014 4 8 0 1.855374 0.271895 -0.276421 5 6 0 0.893165 1.264311 0.131971 6 8 0 2.062708 -1.974201 -0.050404 7 8 0 1.125974 2.461682 0.006665 8 1 0 -0.266878 1.188177 2.055441 9 1 0 0.101658 -1.488355 1.880584 10 6 0 -0.347922 0.804908 -1.057699 11 6 0 -0.863593 -1.461561 -0.460496 12 6 0 -2.192274 -1.164648 0.205731 13 6 0 -1.343438 1.199412 -0.152320 14 6 0 -2.533674 0.342460 0.163645 15 6 0 -0.224292 -0.584676 -1.283423 16 1 0 0.052546 1.490032 -1.772219 17 1 0 -0.570562 -2.494508 -0.491704 18 1 0 -2.199192 -1.532916 1.222547 19 1 0 -2.954482 -1.715259 -0.335091 20 1 0 -1.361290 2.238943 0.114249 21 1 0 -3.006388 0.664903 1.080587 22 1 0 -3.234181 0.527566 -0.649493 23 1 0 0.530404 -0.933149 -1.954832 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2918214 1.0575661 0.7404969 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 857.4361094308 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=46074925. SCF Done: E(RHF) = -605.489665311 A.U. after 10 cycles Convg = 0.8132D-08 -V/T = 2.0006 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004318942 -0.001914802 -0.003864783 2 6 -0.004679461 0.003028075 -0.006245445 3 6 -0.029364118 -0.006265503 -0.025881979 4 8 -0.000047481 0.000044006 0.000007741 5 6 -0.075026564 0.027752626 -0.072075787 6 8 -0.000009640 0.000001188 -0.000009395 7 8 -0.000007935 -0.000007643 -0.000012724 8 1 0.000111313 0.000035995 0.000071350 9 1 0.000019050 -0.000009207 0.000003984 10 6 0.075246875 -0.027689786 0.071718254 11 6 0.004701976 -0.002734843 0.006326887 12 6 -0.000026763 0.000015148 -0.000014197 13 6 0.004040823 0.001747991 0.004190590 14 6 -0.000087035 -0.000038165 -0.000091271 15 6 0.029450124 0.006063766 0.025908300 16 1 -0.000003150 -0.000020455 -0.000008111 17 1 0.000011790 -0.000001332 0.000020111 18 1 -0.000006724 -0.000006574 -0.000007726 19 1 -0.000003189 -0.000011516 -0.000005859 20 1 -0.000019378 -0.000002155 -0.000050685 21 1 0.000003496 -0.000002605 0.000004184 22 1 -0.000012822 0.000018415 0.000010316 23 1 0.000027755 -0.000002623 0.000006244 ------------------------------------------------------------------- Cartesian Forces: Max 0.075246875 RMS 0.019607408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.116555370 RMS 0.012804362 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00072091 RMS(Int)= 0.00011862 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00011862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.146033 0.611816 -1.258163 2 6 0 -0.389684 -0.727672 -1.192546 3 6 0 -1.501728 -0.953573 -0.238193 4 8 0 -1.855910 0.271517 0.275750 5 6 0 -0.893465 1.264053 -0.131696 6 8 0 -2.063055 -1.974467 0.048318 7 8 0 -1.126335 2.461373 -0.006022 8 1 0 0.267721 1.189074 -2.054366 9 1 0 -0.100908 -1.487455 -1.881333 10 6 0 0.347380 0.804575 1.057970 11 6 0 0.865034 -1.461949 0.461930 12 6 0 2.193006 -1.164149 -0.205219 13 6 0 1.341923 1.199535 0.151834 14 6 0 2.532763 0.343363 -0.164314 15 6 0 0.225219 -0.585103 1.284500 16 1 0 -0.053454 1.489506 1.772469 17 1 0 0.573033 -2.495161 0.494014 18 1 0 2.199755 -1.533127 -1.221779 19 1 0 2.956115 -1.713559 0.335553 20 1 0 1.358805 2.238947 -0.115264 21 1 0 3.004658 0.665745 -1.081699 22 1 0 3.233511 0.529605 0.648357 23 1 0 -0.528839 -0.933926 1.956444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363047 0.000000 3 C 2.308395 1.482721 0.000000 4 O 2.322148 2.303061 1.374928 0.000000 5 C 1.500999 2.312178 2.301997 1.441333 0.000000 6 O 3.474295 2.427841 1.199751 2.266954 3.447951 7 O 2.439203 3.481451 3.443353 2.325327 1.226213 8 H 1.066939 2.202006 3.319694 3.283468 2.247362 9 H 2.190277 1.065406 2.224239 3.290444 3.355618 10 C 2.375938 2.820615 2.861874 2.398022 1.779360 11 C 2.877755 2.202447 2.519957 3.231580 3.297848 12 C 3.119910 2.799217 3.700877 4.322753 3.927833 13 C 2.132491 2.918895 3.588084 3.332073 2.254221 14 C 2.905946 3.277968 4.238469 4.411266 3.547925 15 C 2.834709 2.556206 2.331675 2.466267 2.583881 16 H 3.156524 3.717559 3.479784 2.640552 2.093392 17 H 3.638747 2.625895 2.686495 3.688077 4.083359 18 H 3.178808 2.711975 3.873539 4.684843 4.310512 19 H 4.191732 3.808074 4.558413 5.205736 4.889147 20 H 2.493654 3.608127 4.288350 3.789204 2.454263 21 H 3.156089 3.670893 4.862222 5.061937 4.056580 22 H 3.881094 4.254082 5.040663 5.109565 4.263781 23 H 3.587416 3.158804 2.400694 2.457427 3.053587 6 7 8 9 10 6 O 0.000000 7 O 4.533992 0.000000 8 H 4.456657 2.785292 0.000000 9 H 2.794773 4.490160 2.707330 0.000000 10 C 3.814797 2.459450 3.137008 3.754180 0.000000 11 C 3.001243 4.424589 3.703573 2.534675 2.400076 12 C 4.339925 4.919564 3.558612 2.859357 2.979573 13 C 4.656059 2.776590 2.453841 3.665439 1.402209 14 C 5.151611 4.230842 3.068866 3.638169 2.546094 15 C 2.948673 3.573956 3.781208 3.308035 1.413310 16 H 4.360081 2.293171 3.852023 4.713260 1.067852 17 H 2.723734 5.263565 4.490105 2.666822 3.355179 18 H 4.469841 5.338256 3.440397 2.393773 3.754118 19 H 5.034148 5.849199 4.622169 3.783001 3.697077 20 H 5.430355 2.497464 2.460247 4.374453 2.111132 21 H 5.824892 4.631033 2.951403 3.862670 3.414466 22 H 5.889316 4.813335 4.066389 4.646097 2.927993 23 H 2.660355 3.966905 4.607411 3.901032 2.144156 11 12 13 14 15 11 C 0.000000 12 C 1.515678 0.000000 13 C 2.721595 2.537485 0.000000 14 C 2.536267 1.545865 1.500360 0.000000 15 C 1.361927 2.535102 2.390585 2.878519 0.000000 16 H 3.357413 3.999965 2.158152 3.428307 2.149366 17 H 1.074161 2.210166 3.789335 3.511574 2.096226 18 H 2.149749 1.081473 3.176497 2.179528 3.328510 19 H 2.109951 1.084722 3.335489 2.158708 3.103499 20 H 3.778041 3.505003 1.073314 2.230207 3.349570 21 H 3.389374 2.185293 2.138042 1.080838 3.858601 22 H 3.100117 2.163342 2.067232 1.089113 3.270639 23 H 2.110749 3.483422 3.362741 3.937320 1.068545 16 17 18 19 20 16 H 0.000000 17 H 4.231371 0.000000 18 H 4.814435 2.552583 0.000000 19 H 4.624051 2.512984 1.740667 0.000000 20 H 2.473798 4.837400 4.019965 4.286833 0.000000 21 H 4.263438 4.288006 2.345747 2.769846 2.473417 22 H 3.604050 4.031275 2.970004 2.281793 2.649432 23 H 2.476461 2.406300 4.231474 3.921736 4.233474 21 22 23 21 H 0.000000 22 H 1.750429 0.000000 23 H 4.926952 4.243618 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 0.146618 0.611720 1.258051 2 6 0 0.389845 -0.727839 1.192318 3 6 0 1.501472 -0.954052 0.237552 4 8 0 1.855831 0.270943 -0.276495 5 6 0 0.893832 1.263758 0.131324 6 8 0 2.062388 -1.975109 -0.049186 7 8 0 1.127014 2.461011 0.005590 8 1 0 -0.266671 1.189085 2.054418 9 1 0 0.101095 -1.487550 1.881195 10 6 0 -0.347586 0.804675 -1.057896 11 6 0 -0.865699 -1.461707 -0.461713 12 6 0 -2.193337 -1.163524 0.205929 13 6 0 -1.341679 1.199914 -0.151387 14 6 0 -2.532659 0.344090 0.165179 15 6 0 -0.225923 -0.585035 -1.284500 16 1 0 0.053190 1.489501 -1.772528 17 1 0 -0.574018 -2.495005 -0.493926 18 1 0 -2.199824 -1.532521 1.222484 19 1 0 -2.956808 -1.712694 -0.334575 20 1 0 -1.358153 2.239325 0.115738 21 1 0 -3.004120 0.666594 1.082744 22 1 0 -3.233649 0.530559 -0.647231 23 1 0 0.527783 -0.934069 -1.956728 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2916676 1.0573755 0.7404678 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 857.3932572333 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=46074925. SCF Done: E(RHF) = -605.489815454 A.U. after 10 cycles Convg = 0.7343D-08 -V/T = 2.0006 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004378694 -0.001977534 -0.003972259 2 6 -0.004686170 0.002937000 -0.006183488 3 6 -0.029160926 -0.006313595 -0.025738680 4 8 0.000110237 -0.000015699 0.000038992 5 6 -0.075120997 0.027784108 -0.071968061 6 8 0.000009655 0.000033656 -0.000006183 7 8 -0.000034572 0.000083228 -0.000023316 8 1 0.000076555 0.000030953 0.000038038 9 1 0.000053003 -0.000021517 0.000041780 10 6 0.075154111 -0.027649168 0.071848620 11 6 0.004572370 -0.002644502 0.006346025 12 6 -0.000052858 0.000035657 -0.000042804 13 6 0.004290275 0.001696891 0.004177878 14 6 -0.000039701 -0.000005512 -0.000052158 15 6 0.029221549 0.006044370 0.025531964 16 1 0.000028737 -0.000013436 0.000003386 17 1 -0.000008735 0.000001458 -0.000020062 18 1 -0.000000181 -0.000008630 -0.000004515 19 1 -0.000000748 -0.000011469 -0.000005615 20 1 0.000004393 -0.000001573 0.000007683 21 1 0.000007047 -0.000004813 0.000003925 22 1 -0.000005707 0.000027239 0.000001768 23 1 -0.000038641 -0.000007113 -0.000022918 ------------------------------------------------------------------- Cartesian Forces: Max 0.075154111 RMS 0.019589641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.116314563 RMS 0.012746553 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- -0.06707 -0.02711 0.00471 0.00860 0.01288 Eigenvalues --- 0.01323 0.01412 0.01524 0.01833 0.01968 Eigenvalues --- 0.02201 0.02309 0.03134 0.03644 0.04175 Eigenvalues --- 0.04938 0.05423 0.05698 0.05992 0.07514 Eigenvalues --- 0.09019 0.09276 0.09532 0.09662 0.09714 Eigenvalues --- 0.10910 0.12011 0.14242 0.14845 0.15217 Eigenvalues --- 0.15297 0.15356 0.15647 0.16380 0.16984 Eigenvalues --- 0.20094 0.21053 0.23098 0.23552 0.24991 Eigenvalues --- 0.27297 0.29462 0.30263 0.31545 0.33154 Eigenvalues --- 0.34916 0.35430 0.35818 0.35893 0.36709 Eigenvalues --- 0.36816 0.37423 0.37504 0.37620 0.37817 Eigenvalues --- 0.37900 0.41387 0.43987 0.47157 0.50770 Eigenvalues --- 0.52453 0.92707 1.04952 Eigenvectors required to have negative eigenvalues: R7 R4 D3 A15 D47 1 0.69725 0.23510 -0.18538 -0.18452 -0.18410 D11 D1 D35 D15 D41 1 0.18331 -0.15684 0.13654 -0.13120 0.12649 RFO step: Lambda0=7.596198825D-03 Lambda=-9.18421931D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.325 Iteration 1 RMS(Cart)= 0.04696214 RMS(Int)= 0.00096932 Iteration 2 RMS(Cart)= 0.00158583 RMS(Int)= 0.00016001 Iteration 3 RMS(Cart)= 0.00000122 RMS(Int)= 0.00016001 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57587 0.01091 0.00000 -0.02175 -0.02173 2.55415 R2 2.83652 0.00059 0.00000 0.00623 0.00637 2.84290 R3 2.01622 0.00001 0.00000 -0.00041 -0.00041 2.01582 R4 4.02962 0.00595 0.00000 0.20917 0.20913 4.23875 R5 2.80190 0.00272 0.00000 -0.00286 -0.00298 2.79893 R6 2.01333 0.00000 0.00000 0.00075 0.00075 2.01407 R7 4.15740 0.03600 0.00000 0.10183 0.10191 4.25930 R8 2.59823 0.00480 0.00000 0.00412 0.00403 2.60226 R9 2.26720 -0.00001 0.00000 -0.00020 -0.00020 2.26700 R10 2.72374 0.00853 0.00000 0.00354 0.00360 2.72734 R11 2.31721 0.00004 0.00000 -0.00100 -0.00100 2.31621 R12 3.36231 0.11651 0.00000 0.17529 0.17524 3.53755 R13 2.64982 0.00073 0.00000 -0.02222 -0.02230 2.62752 R14 2.67065 -0.01171 0.00000 0.01513 0.01500 2.68565 R15 2.01795 -0.00001 0.00000 -0.00117 -0.00117 2.01677 R16 2.86425 0.00016 0.00000 -0.00275 -0.00268 2.86157 R17 2.57367 0.00184 0.00000 -0.01756 -0.01756 2.55610 R18 2.02987 0.00000 0.00000 -0.00010 -0.00010 2.02977 R19 2.92125 -0.00349 0.00000 0.00759 0.00768 2.92893 R20 2.04369 0.00000 0.00000 0.00109 0.00109 2.04478 R21 2.04983 0.00001 0.00000 -0.00072 -0.00072 2.04911 R22 2.83521 -0.00331 0.00000 -0.00905 -0.00904 2.82617 R23 2.02827 0.00000 0.00000 0.00110 0.00110 2.02937 R24 2.04249 0.00000 0.00000 0.00017 0.00017 2.04266 R25 2.05813 0.00001 0.00000 -0.00055 -0.00055 2.05758 R26 2.01926 0.00000 0.00000 -0.00096 -0.00096 2.01829 A1 1.87744 0.00180 0.00000 0.00945 0.00910 1.88653 A2 2.26136 -0.00393 0.00000 0.00344 0.00292 2.26427 A3 2.11537 0.00212 0.00000 -0.00025 -0.00078 2.11459 A4 1.89102 0.00012 0.00000 -0.00089 -0.00099 1.89003 A5 2.24110 -0.00171 0.00000 -0.00134 -0.00128 2.23983 A6 2.10686 -0.00246 0.00000 0.00245 0.00248 2.10934 A7 1.87345 -0.00451 0.00000 -0.00392 -0.00418 1.86927 A8 2.25784 0.00255 0.00000 0.00310 0.00311 2.26094 A9 2.15124 0.00243 0.00000 0.00162 0.00163 2.15287 A10 1.91338 0.00746 0.00000 0.00556 0.00555 1.91893 A11 1.81874 -0.00552 0.00000 -0.01526 -0.01527 1.80347 A12 2.20914 0.01108 0.00000 0.00869 0.00864 2.21778 A13 1.61277 -0.02602 0.00000 0.00528 0.00530 1.61807 A14 2.11366 -0.00696 0.00000 -0.00136 -0.00134 2.11231 A15 1.66964 0.03566 0.00000 0.02913 0.02917 1.69881 A16 1.89266 -0.00480 0.00000 -0.01702 -0.01695 1.87571 A17 1.56087 -0.01596 0.00000 -0.00164 -0.00146 1.55941 A18 1.87573 0.00615 0.00000 -0.00257 -0.00263 1.87310 A19 1.59099 0.00905 0.00000 0.01302 0.01307 1.60406 A20 2.02848 0.00273 0.00000 0.01435 0.01409 2.04257 A21 2.11518 -0.00196 0.00000 -0.01979 -0.01970 2.09547 A22 2.08410 -0.00074 0.00000 0.00109 0.00117 2.08528 A23 2.15433 0.00464 0.00000 -0.00212 -0.00244 2.15189 A24 2.02672 -0.00261 0.00000 0.00313 0.00322 2.02995 A25 2.06408 -0.00248 0.00000 0.00467 0.00468 2.06876 A26 1.95256 -0.00069 0.00000 0.00832 0.00814 1.96070 A27 1.93069 0.00095 0.00000 0.00382 0.00385 1.93454 A28 1.87278 -0.00051 0.00000 -0.01187 -0.01184 1.86093 A29 1.93498 -0.00084 0.00000 0.00334 0.00323 1.93820 A30 1.90301 0.00125 0.00000 -0.00606 -0.00590 1.89711 A31 1.86651 -0.00010 0.00000 0.00142 0.00141 1.86792 A32 2.13937 0.00441 0.00000 0.00612 0.00517 2.14454 A33 2.03162 -0.00276 0.00000 0.00197 0.00146 2.03308 A34 2.08026 -0.00128 0.00000 0.00738 0.00693 2.08719 A35 1.96871 -0.00603 0.00000 0.00005 -0.00025 1.96847 A36 1.94373 0.00062 0.00000 0.00136 0.00141 1.94514 A37 1.90499 0.00267 0.00000 0.00218 0.00228 1.90727 A38 1.93394 0.00148 0.00000 0.00043 0.00049 1.93444 A39 1.82958 0.00243 0.00000 -0.00417 -0.00405 1.82553 A40 1.87695 -0.00080 0.00000 -0.00013 -0.00017 1.87678 A41 2.08927 -0.00841 0.00000 -0.00448 -0.00489 2.08438 A42 2.07467 0.00403 0.00000 0.00307 0.00317 2.07783 A43 2.09577 0.00223 0.00000 -0.00355 -0.00348 2.09229 D1 0.20831 0.01576 0.00000 0.03645 0.03659 0.24490 D2 3.03105 0.00121 0.00000 0.03770 0.03782 3.06887 D3 -2.67381 0.01527 0.00000 -0.01900 -0.01902 -2.69283 D4 0.14893 0.00072 0.00000 -0.01774 -0.01779 0.13114 D5 -0.29680 -0.00526 0.00000 -0.02195 -0.02193 -0.31873 D6 -2.88622 0.00072 0.00000 -0.00592 -0.00595 -2.89217 D7 1.38675 0.02447 0.00000 0.00845 0.00837 1.39511 D8 2.61144 -0.00590 0.00000 0.02840 0.02847 2.63991 D9 0.02202 0.00009 0.00000 0.04444 0.04444 0.06647 D10 -1.98819 0.02383 0.00000 0.05881 0.05876 -1.92944 D11 -0.03756 -0.01925 0.00000 -0.03615 -0.03612 -0.07368 D12 3.06543 -0.00550 0.00000 -0.01268 -0.01265 3.05278 D13 -2.88938 -0.00613 0.00000 -0.03654 -0.03649 -2.92588 D14 0.21361 0.00761 0.00000 -0.01306 -0.01303 0.20059 D15 -0.15863 0.01510 0.00000 0.02062 0.02064 -0.13799 D16 3.01865 0.00237 0.00000 -0.00114 -0.00107 3.01757 D17 0.27642 -0.00604 0.00000 -0.00245 -0.00261 0.27381 D18 2.90365 -0.00451 0.00000 -0.01305 -0.01302 2.89063 D19 -1.36304 0.01233 0.00000 -0.01373 -0.01351 -1.37654 D20 0.77286 0.00355 0.00000 0.03958 0.03940 0.81226 D21 -1.27609 0.00530 0.00000 0.02534 0.02538 -1.25071 D22 2.88796 0.00132 0.00000 0.01976 0.01969 2.90765 D23 2.59737 -0.00250 0.00000 0.02684 0.02685 2.62422 D24 0.54842 -0.00075 0.00000 0.01260 0.01284 0.56126 D25 -1.57071 -0.00473 0.00000 0.00702 0.00714 -1.56357 D26 -1.49593 0.00514 0.00000 0.03319 0.03305 -1.46288 D27 2.73830 0.00689 0.00000 0.01895 0.01904 2.75734 D28 0.61917 0.00291 0.00000 0.01336 0.01335 0.63252 D29 -2.30594 0.00351 0.00000 0.07290 0.07299 -2.23295 D30 1.10702 0.00223 0.00000 0.00745 0.00755 1.11457 D31 -0.39906 0.00261 0.00000 0.07147 0.07156 -0.32750 D32 3.01391 0.00132 0.00000 0.00602 0.00612 3.02003 D33 2.38885 0.00260 0.00000 0.05868 0.05874 2.44759 D34 -0.48137 0.00131 0.00000 -0.00677 -0.00670 -0.48807 D35 1.49940 -0.02195 0.00000 -0.04686 -0.04683 1.45256 D36 -1.41134 -0.01188 0.00000 -0.02241 -0.02244 -1.43378 D37 -0.21533 -0.00752 0.00000 -0.04912 -0.04915 -0.26448 D38 -3.12607 0.00256 0.00000 -0.02467 -0.02476 3.13236 D39 -3.00988 -0.00722 0.00000 -0.03202 -0.03193 -3.04180 D40 0.36258 0.00286 0.00000 -0.00758 -0.00754 0.35504 D41 -0.27287 -0.00279 0.00000 0.03735 0.03718 -0.23569 D42 -2.43944 -0.00190 0.00000 0.02413 0.02405 -2.41539 D43 1.81364 -0.00200 0.00000 0.02721 0.02711 1.84075 D44 -3.11582 -0.00054 0.00000 0.01474 0.01460 -3.10122 D45 1.00080 0.00035 0.00000 0.00153 0.00147 1.00227 D46 -1.02932 0.00025 0.00000 0.00461 0.00454 -1.02477 D47 0.56411 0.00762 0.00000 -0.00935 -0.00956 0.55454 D48 -2.81117 -0.00237 0.00000 -0.03322 -0.03327 -2.84444 D49 -2.88210 0.00534 0.00000 0.01343 0.01321 -2.86889 D50 0.02581 -0.00465 0.00000 -0.01044 -0.01050 0.01531 D51 -0.28721 -0.00179 0.00000 -0.01482 -0.01489 -0.30210 D52 -2.47455 0.00043 0.00000 -0.01650 -0.01648 -2.49103 D53 1.73896 -0.00065 0.00000 -0.01855 -0.01859 1.72037 D54 1.87695 -0.00168 0.00000 -0.00129 -0.00137 1.87558 D55 -0.31038 0.00054 0.00000 -0.00297 -0.00296 -0.31335 D56 -2.38006 -0.00054 0.00000 -0.00503 -0.00507 -2.38513 D57 -2.35584 -0.00154 0.00000 -0.00130 -0.00136 -2.35720 D58 1.74001 0.00069 0.00000 -0.00298 -0.00295 1.73706 D59 -0.32967 -0.00040 0.00000 -0.00503 -0.00506 -0.33473 D60 0.64210 0.00199 0.00000 -0.04185 -0.04187 0.60023 D61 2.83473 -0.00065 0.00000 -0.03967 -0.03979 2.79494 D62 -1.42859 0.00045 0.00000 -0.04191 -0.04197 -1.47056 D63 -2.77810 0.00313 0.00000 0.02453 0.02469 -2.75341 D64 -0.58547 0.00049 0.00000 0.02671 0.02678 -0.55870 D65 1.43439 0.00159 0.00000 0.02447 0.02459 1.45898 Item Value Threshold Converged? Maximum Force 0.116510 0.000450 NO RMS Force 0.012792 0.000300 NO Maximum Displacement 0.170793 0.001800 NO RMS Displacement 0.047081 0.001200 NO Predicted change in Energy=-3.155267D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.164922 0.573578 -1.283624 2 6 0 -0.414353 -0.752278 -1.201763 3 6 0 -1.565289 -0.953404 -0.291469 4 8 0 -1.901281 0.282043 0.215549 5 6 0 -0.912367 1.259011 -0.172448 6 8 0 -2.152595 -1.962037 -0.014189 7 8 0 -1.132657 2.459568 -0.060920 8 1 0 0.297823 1.133390 -2.064891 9 1 0 -0.098320 -1.526408 -1.862653 10 6 0 0.383994 0.804964 1.099420 11 6 0 0.886123 -1.458800 0.498170 12 6 0 2.181859 -1.145310 -0.220038 13 6 0 1.373793 1.219404 0.215218 14 6 0 2.540560 0.361234 -0.157413 15 6 0 0.273254 -0.591946 1.336365 16 1 0 -0.020541 1.491708 1.809148 17 1 0 0.596092 -2.492597 0.527343 18 1 0 2.148978 -1.494793 -1.243566 19 1 0 2.959633 -1.709006 0.283061 20 1 0 1.376397 2.260814 -0.046905 21 1 0 2.987309 0.699918 -1.081597 22 1 0 3.266617 0.525168 0.637260 23 1 0 -0.470594 -0.945253 2.016485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351596 0.000000 3 C 2.297189 1.481128 0.000000 4 O 2.312456 2.299901 1.377057 0.000000 5 C 1.504396 2.313610 2.309817 1.443246 0.000000 6 O 3.462896 2.428030 1.199646 2.269764 3.455193 7 O 2.447136 3.483308 3.448000 2.325690 1.225685 8 H 1.066724 2.192699 3.312238 3.280435 2.249819 9 H 2.179370 1.065801 2.224623 3.292428 3.358278 10 C 2.456368 2.890986 2.970881 2.505425 1.871993 11 C 2.900008 2.253926 2.624571 3.298488 3.327280 12 C 3.097285 2.803315 3.752739 4.347310 3.918834 13 C 2.243047 3.015432 3.689991 3.406575 2.319134 14 C 2.938210 3.325972 4.313264 4.458175 3.567764 15 C 2.900826 2.634503 2.482083 2.597824 2.666132 16 H 3.229404 3.775731 3.574551 2.745912 2.185457 17 H 3.641452 2.653209 2.776893 3.746026 4.103623 18 H 3.103852 2.669034 3.872386 4.657334 4.254711 19 H 4.174630 3.808387 4.623412 5.253315 4.899898 20 H 2.598442 3.690421 4.364004 3.837654 2.501561 21 H 3.161224 3.700624 4.907538 5.074989 4.043094 22 H 3.932887 4.308529 5.137707 5.190773 4.319498 23 H 3.645683 3.224519 2.554423 2.607008 3.137733 6 7 8 9 10 6 O 0.000000 7 O 4.537956 0.000000 8 H 4.448774 2.796591 0.000000 9 H 2.797612 4.494898 2.696731 0.000000 10 C 3.915443 2.526724 3.182476 3.800236 0.000000 11 C 3.122429 4.443159 3.692537 2.558747 2.395466 12 C 4.415530 4.899641 3.485046 2.835954 2.962576 13 C 4.754955 2.810080 2.522698 3.744883 1.390423 14 C 5.238684 4.231411 3.043775 3.665342 2.535213 15 C 3.096108 3.638782 3.813913 3.353357 1.421184 16 H 4.449558 2.381325 3.903579 4.753651 1.067230 17 H 2.851321 5.278121 4.467261 2.669796 3.353530 18 H 4.498134 5.273021 3.317935 2.331227 3.727417 19 H 5.127109 5.851681 4.547233 3.740121 3.690583 20 H 5.503392 2.516952 2.550819 4.451380 2.102005 21 H 5.885913 4.594809 2.896222 3.884287 3.397811 22 H 5.998203 4.856230 4.060209 4.667048 2.932814 23 H 2.826059 4.043110 4.644228 3.940056 2.152809 11 12 13 14 15 11 C 0.000000 12 C 1.514276 0.000000 13 C 2.736907 2.536590 0.000000 14 C 2.545482 1.549924 1.495545 0.000000 15 C 1.352632 2.524159 2.397738 2.877604 0.000000 16 H 3.353535 3.990241 2.135165 3.421195 2.156723 17 H 1.074107 2.210977 3.805416 3.520540 2.090745 18 H 2.151684 1.082049 3.177393 2.185842 3.315044 19 H 2.099600 1.084340 3.330927 2.157669 3.094172 20 H 3.791174 3.504344 1.073895 2.230671 3.356874 21 H 3.401575 2.189955 2.134251 1.080929 3.857661 22 H 3.101972 2.168446 2.059822 1.088824 3.270614 23 H 2.099926 3.475279 3.366313 3.936978 1.068035 16 17 18 19 20 16 H 0.000000 17 H 4.230596 0.000000 18 H 4.790101 2.557965 0.000000 19 H 4.631949 2.502001 1.741734 0.000000 20 H 2.447017 4.851139 4.016649 4.286606 0.000000 21 H 4.246233 4.301018 2.354951 2.768750 2.470227 22 H 3.621178 4.031215 2.977729 2.282813 2.655839 23 H 2.486828 2.397840 4.218066 3.918486 4.236486 21 22 23 21 H 0.000000 22 H 1.750148 0.000000 23 H 4.925626 4.246310 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 0.172434 0.573090 1.270898 2 6 0 0.473428 -0.740957 1.173454 3 6 0 1.601434 -0.890379 0.225290 4 8 0 1.869615 0.360098 -0.285273 5 6 0 0.854479 1.293666 0.140062 6 8 0 2.220420 -1.872661 -0.076583 7 8 0 1.021423 2.502776 0.028318 8 1 0 -0.287290 1.109886 2.069899 9 1 0 0.211198 -1.530363 1.839792 10 6 0 -0.462797 0.791994 -1.091792 11 6 0 -0.851497 -1.493187 -0.487542 12 6 0 -2.134979 -1.236645 0.273964 13 6 0 -1.439518 1.161317 -0.173699 14 6 0 -2.557231 0.254050 0.231563 15 6 0 -0.302427 -0.598100 -1.340158 16 1 0 -0.110181 1.497959 -1.810302 17 1 0 -0.520266 -2.513980 -0.531973 18 1 0 -2.054452 -1.588935 1.293884 19 1 0 -2.904853 -1.829797 -0.206930 20 1 0 -1.476450 2.200576 0.094306 21 1 0 -2.987229 0.569948 1.171625 22 1 0 -3.314895 0.391309 -0.538270 23 1 0 0.432806 -0.917395 -2.045977 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2818053 1.0170398 0.7262189 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 849.3032626065 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=46074925. SCF Done: E(RHF) = -605.517436438 A.U. after 15 cycles Convg = 0.7713D-08 -V/T = 2.0010 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008785645 -0.004471788 -0.001800316 2 6 -0.008700975 0.008914119 -0.013127339 3 6 -0.014611155 -0.009100977 -0.011629440 4 8 0.012191714 0.002899126 0.010059179 5 6 -0.075133701 0.029224372 -0.077688856 6 8 0.000999421 0.004182156 -0.001361082 7 8 0.004439417 -0.011154710 0.004056600 8 1 0.003405369 0.000524157 0.002597593 9 1 -0.000686138 0.000485617 0.000154263 10 6 0.073476195 -0.021948401 0.059020073 11 6 0.004858280 -0.004656160 0.010445445 12 6 0.001307351 -0.000637402 -0.000095286 13 6 -0.002749556 0.004118210 0.013409567 14 6 -0.001068299 -0.002168508 -0.001592855 15 6 0.014665631 0.003633490 0.011472087 16 1 -0.006270659 0.001500084 -0.003680071 17 1 0.001341293 -0.000612326 0.000417244 18 1 0.000501826 0.000584894 0.000565191 19 1 0.000950387 -0.000165650 -0.000669693 20 1 0.000985988 -0.000358727 -0.000449892 21 1 0.000442692 -0.000510501 -0.000018101 22 1 0.000641954 -0.000632228 -0.000228208 23 1 -0.002201389 0.000351155 0.000143897 ------------------------------------------------------------------- Cartesian Forces: Max 0.077688856 RMS 0.018655159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.086345380 RMS 0.008713699 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.10366 0.00108 0.00497 0.01010 0.01287 Eigenvalues --- 0.01311 0.01383 0.01786 0.01890 0.01928 Eigenvalues --- 0.02239 0.02592 0.03214 0.03717 0.04241 Eigenvalues --- 0.05183 0.05418 0.05882 0.06820 0.07464 Eigenvalues --- 0.09054 0.09373 0.09436 0.09549 0.09953 Eigenvalues --- 0.11153 0.12066 0.13781 0.14903 0.15229 Eigenvalues --- 0.15493 0.15589 0.15659 0.16400 0.16973 Eigenvalues --- 0.20293 0.21502 0.23032 0.24979 0.27102 Eigenvalues --- 0.27846 0.29559 0.30817 0.31950 0.33218 Eigenvalues --- 0.34916 0.35432 0.35822 0.35893 0.36710 Eigenvalues --- 0.36817 0.37431 0.37507 0.37620 0.37817 Eigenvalues --- 0.38481 0.41370 0.44474 0.47217 0.50821 Eigenvalues --- 0.52765 0.93117 1.05013 Eigenvectors required to have negative eigenvalues: R7 R4 D3 A15 D47 1 0.61145 0.44112 -0.20325 -0.18813 -0.15117 D8 D41 A13 D60 D33 1 0.14584 0.13176 0.12834 -0.12736 0.12571 RFO step: Lambda0=2.866659801D-03 Lambda=-5.05493094D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.611 Iteration 1 RMS(Cart)= 0.03819227 RMS(Int)= 0.00575447 Iteration 2 RMS(Cart)= 0.00968536 RMS(Int)= 0.00031731 Iteration 3 RMS(Cart)= 0.00004556 RMS(Int)= 0.00031552 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00031552 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55415 0.00158 0.00000 0.00629 0.00652 2.56067 R2 2.84290 -0.00583 0.00000 -0.01398 -0.01393 2.82897 R3 2.01582 -0.00015 0.00000 -0.00059 -0.00059 2.01523 R4 4.23875 0.01291 0.00000 0.03768 0.03775 4.27650 R5 2.79893 0.00162 0.00000 0.00448 0.00450 2.80342 R6 2.01407 -0.00065 0.00000 -0.00141 -0.00141 2.01266 R7 4.25930 0.02857 0.00000 -0.08385 -0.08382 4.17549 R8 2.60226 0.00338 0.00000 0.00240 0.00221 2.60448 R9 2.26700 -0.00432 0.00000 -0.00332 -0.00332 2.26368 R10 2.72734 -0.00278 0.00000 -0.00841 -0.00854 2.71880 R11 2.31621 -0.01135 0.00000 -0.01276 -0.01276 2.30344 R12 3.53755 0.08635 0.00000 0.27096 0.27087 3.80842 R13 2.62752 -0.00805 0.00000 -0.01322 -0.01314 2.61438 R14 2.68565 -0.00509 0.00000 -0.01281 -0.01277 2.67288 R15 2.01677 0.00089 0.00000 0.00230 0.00230 2.01907 R16 2.86157 0.00061 0.00000 0.00418 0.00411 2.86567 R17 2.55610 0.00146 0.00000 0.00859 0.00855 2.56465 R18 2.02977 0.00024 0.00000 0.00052 0.00052 2.03028 R19 2.92893 -0.00239 0.00000 -0.00681 -0.00685 2.92208 R20 2.04478 -0.00074 0.00000 -0.00191 -0.00191 2.04286 R21 2.04911 0.00046 0.00000 0.00119 0.00119 2.05029 R22 2.82617 0.00207 0.00000 0.00534 0.00536 2.83153 R23 2.02937 -0.00024 0.00000 -0.00027 -0.00027 2.02910 R24 2.04266 0.00004 0.00000 0.00001 0.00001 2.04267 R25 2.05758 0.00017 0.00000 0.00053 0.00053 2.05811 R26 2.01829 0.00151 0.00000 0.00256 0.00256 2.02085 A1 1.88653 0.00102 0.00000 -0.00355 -0.00393 1.88260 A2 2.26427 -0.00028 0.00000 0.00582 0.00605 2.27033 A3 2.11459 -0.00069 0.00000 -0.00293 -0.00276 2.11183 A4 1.89003 0.00039 0.00000 0.00208 0.00147 1.89149 A5 2.23983 -0.00104 0.00000 -0.00934 -0.00949 2.23034 A6 2.10934 -0.00052 0.00000 -0.00633 -0.00658 2.10276 A7 1.86927 -0.00397 0.00000 -0.00575 -0.00684 1.86243 A8 2.26094 0.00292 0.00000 0.00538 0.00529 2.26623 A9 2.15287 0.00116 0.00000 0.00109 0.00101 2.15388 A10 1.91893 0.00306 0.00000 0.00783 0.00670 1.92563 A11 1.80347 0.00111 0.00000 0.01285 0.01225 1.81572 A12 2.21778 0.00610 0.00000 0.02619 0.02478 2.24257 A13 1.61807 -0.01578 0.00000 -0.05645 -0.05663 1.56145 A14 2.11231 -0.00234 0.00000 -0.00051 -0.00113 2.11118 A15 1.69881 0.00923 0.00000 0.01141 0.01187 1.71068 A16 1.87571 -0.00134 0.00000 -0.01942 -0.01881 1.85691 A17 1.55941 -0.00880 0.00000 -0.02005 -0.02021 1.53920 A18 1.87310 0.00195 0.00000 -0.01780 -0.01778 1.85532 A19 1.60406 0.00267 0.00000 0.00134 0.00149 1.60555 A20 2.04257 0.00205 0.00000 -0.00007 -0.00048 2.04210 A21 2.09547 0.00015 0.00000 0.00478 0.00461 2.10009 A22 2.08528 -0.00073 0.00000 0.00862 0.00844 2.09372 A23 2.15189 0.00128 0.00000 -0.00198 -0.00248 2.14941 A24 2.02995 -0.00157 0.00000 -0.00832 -0.00852 2.02142 A25 2.06876 0.00003 0.00000 -0.00080 -0.00106 2.06770 A26 1.96070 -0.00187 0.00000 -0.00819 -0.00845 1.95224 A27 1.93454 0.00085 0.00000 0.00113 0.00111 1.93565 A28 1.86093 0.00125 0.00000 0.01071 0.01083 1.87176 A29 1.93820 -0.00038 0.00000 -0.00611 -0.00607 1.93213 A30 1.89711 0.00076 0.00000 0.00529 0.00539 1.90251 A31 1.86792 -0.00047 0.00000 -0.00168 -0.00171 1.86620 A32 2.14454 0.00136 0.00000 0.00014 0.00011 2.14465 A33 2.03308 0.00001 0.00000 0.00206 0.00202 2.03510 A34 2.08719 -0.00120 0.00000 -0.00454 -0.00453 2.08266 A35 1.96847 -0.00139 0.00000 -0.00754 -0.00776 1.96071 A36 1.94514 -0.00099 0.00000 -0.00749 -0.00751 1.93763 A37 1.90727 0.00091 0.00000 0.00427 0.00440 1.91167 A38 1.93444 0.00098 0.00000 0.00192 0.00194 1.93638 A39 1.82553 0.00093 0.00000 0.01127 0.01130 1.83683 A40 1.87678 -0.00027 0.00000 -0.00084 -0.00088 1.87590 A41 2.08438 -0.00302 0.00000 -0.01604 -0.01641 2.06797 A42 2.07783 0.00070 0.00000 0.00019 -0.00011 2.07772 A43 2.09229 0.00105 0.00000 0.00539 0.00505 2.09733 D1 0.24490 0.00313 0.00000 0.01986 0.01981 0.26471 D2 3.06887 -0.00101 0.00000 -0.02849 -0.02829 3.04058 D3 -2.69283 0.00292 0.00000 0.02422 0.02401 -2.66882 D4 0.13114 -0.00123 0.00000 -0.02413 -0.02410 0.10705 D5 -0.31873 0.00331 0.00000 0.02899 0.02911 -0.28962 D6 -2.89217 -0.00374 0.00000 -0.03530 -0.03625 -2.92842 D7 1.39511 0.00904 0.00000 0.02791 0.02792 1.42304 D8 2.63991 0.00354 0.00000 0.02631 0.02662 2.66652 D9 0.06647 -0.00352 0.00000 -0.03798 -0.03874 0.02773 D10 -1.92944 0.00926 0.00000 0.02523 0.02543 -1.90400 D11 -0.07368 -0.00855 0.00000 -0.06519 -0.06485 -0.13854 D12 3.05278 -0.00104 0.00000 -0.01155 -0.01144 3.04134 D13 -2.92588 -0.00464 0.00000 -0.02033 -0.02013 -2.94600 D14 0.20059 0.00287 0.00000 0.03332 0.03329 0.23387 D15 -0.13799 0.01098 0.00000 0.08522 0.08490 -0.05308 D16 3.01757 0.00402 0.00000 0.03564 0.03573 3.05330 D17 0.27381 -0.00859 0.00000 -0.06975 -0.07007 0.20374 D18 2.89063 0.00129 0.00000 0.00019 -0.00073 2.88990 D19 -1.37654 0.00533 0.00000 -0.01587 -0.01598 -1.39252 D20 0.81226 -0.00043 0.00000 -0.00624 -0.00544 0.80682 D21 -1.25071 0.00016 0.00000 0.00355 0.00415 -1.24655 D22 2.90765 -0.00054 0.00000 -0.00208 -0.00138 2.90628 D23 2.62422 -0.00084 0.00000 -0.00046 -0.00056 2.62366 D24 0.56126 -0.00026 0.00000 0.00933 0.00904 0.57029 D25 -1.56357 -0.00096 0.00000 0.00370 0.00350 -1.56007 D26 -1.46288 0.00047 0.00000 -0.00303 -0.00346 -1.46634 D27 2.75734 0.00105 0.00000 0.00676 0.00613 2.76348 D28 0.63252 0.00035 0.00000 0.00112 0.00060 0.63312 D29 -2.23295 0.00245 0.00000 0.00967 0.00969 -2.22326 D30 1.11457 0.00166 0.00000 0.02313 0.02317 1.13774 D31 -0.32750 0.00028 0.00000 -0.02130 -0.02122 -0.34872 D32 3.02003 -0.00051 0.00000 -0.00784 -0.00774 3.01228 D33 2.44759 0.00446 0.00000 0.01968 0.01974 2.46733 D34 -0.48807 0.00367 0.00000 0.03314 0.03322 -0.45485 D35 1.45256 -0.01072 0.00000 -0.05718 -0.05712 1.39545 D36 -1.43378 -0.00533 0.00000 -0.01232 -0.01239 -1.44617 D37 -0.26448 -0.00216 0.00000 -0.02333 -0.02320 -0.28768 D38 3.13236 0.00323 0.00000 0.02153 0.02152 -3.12931 D39 -3.04180 -0.00650 0.00000 -0.06323 -0.06318 -3.10498 D40 0.35504 -0.00110 0.00000 -0.01837 -0.01846 0.33658 D41 -0.23569 -0.00162 0.00000 -0.04669 -0.04666 -0.28236 D42 -2.41539 -0.00036 0.00000 -0.03337 -0.03328 -2.44867 D43 1.84075 -0.00096 0.00000 -0.03808 -0.03805 1.80270 D44 -3.10122 -0.00053 0.00000 -0.00052 -0.00060 -3.10182 D45 1.00227 0.00073 0.00000 0.01280 0.01278 1.01506 D46 -1.02477 0.00013 0.00000 0.00810 0.00801 -1.01677 D47 0.55454 0.00324 0.00000 0.06098 0.06098 0.61552 D48 -2.84444 -0.00227 0.00000 0.01494 0.01493 -2.82951 D49 -2.86889 0.00189 0.00000 0.01272 0.01266 -2.85623 D50 0.01531 -0.00361 0.00000 -0.03332 -0.03339 -0.01807 D51 -0.30210 0.00007 0.00000 0.00310 0.00316 -0.29894 D52 -2.49103 0.00062 0.00000 0.01237 0.01241 -2.47862 D53 1.72037 0.00097 0.00000 0.01529 0.01531 1.73568 D54 1.87558 -0.00052 0.00000 -0.00627 -0.00624 1.86934 D55 -0.31335 0.00003 0.00000 0.00301 0.00301 -0.31034 D56 -2.38513 0.00039 0.00000 0.00592 0.00591 -2.37922 D57 -2.35720 -0.00085 0.00000 -0.00864 -0.00859 -2.36579 D58 1.73706 -0.00030 0.00000 0.00063 0.00066 1.73771 D59 -0.33473 0.00006 0.00000 0.00355 0.00356 -0.33117 D60 0.60023 0.00144 0.00000 0.03268 0.03277 0.63300 D61 2.79494 -0.00017 0.00000 0.01842 0.01842 2.81336 D62 -1.47056 0.00049 0.00000 0.02450 0.02457 -1.44600 D63 -2.75341 0.00240 0.00000 0.01958 0.01969 -2.73371 D64 -0.55870 0.00080 0.00000 0.00532 0.00535 -0.55335 D65 1.45898 0.00145 0.00000 0.01140 0.01149 1.47048 Item Value Threshold Converged? Maximum Force 0.086345 0.000450 NO RMS Force 0.008714 0.000300 NO Maximum Displacement 0.186075 0.001800 NO RMS Displacement 0.045549 0.001200 NO Predicted change in Energy=-2.356086D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.163722 0.552871 -1.267253 2 6 0 -0.417384 -0.774094 -1.162495 3 6 0 -1.637429 -0.953301 -0.337769 4 8 0 -1.959795 0.287668 0.167792 5 6 0 -0.973795 1.258982 -0.225009 6 8 0 -2.251062 -1.949638 -0.081446 7 8 0 -1.190584 2.453233 -0.112945 8 1 0 0.339691 1.097279 -2.033691 9 1 0 -0.076988 -1.555966 -1.800580 10 6 0 0.430498 0.804607 1.147236 11 6 0 0.892394 -1.437408 0.488779 12 6 0 2.190140 -1.134262 -0.234804 13 6 0 1.388912 1.217569 0.238996 14 6 0 2.557043 0.365740 -0.154712 15 6 0 0.323083 -0.586456 1.379642 16 1 0 0.020263 1.496361 1.850631 17 1 0 0.596207 -2.470017 0.505608 18 1 0 2.143587 -1.461887 -1.263946 19 1 0 2.970022 -1.714961 0.246576 20 1 0 1.384152 2.258289 -0.025244 21 1 0 2.989991 0.709099 -1.083735 22 1 0 3.299004 0.517808 0.627925 23 1 0 -0.414718 -0.942547 2.066988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355048 0.000000 3 C 2.303108 1.483508 0.000000 4 O 2.314209 2.296962 1.378229 0.000000 5 C 1.497025 2.306918 2.312427 1.438728 0.000000 6 O 3.467805 2.431654 1.197887 2.269910 3.456481 7 O 2.449132 3.480665 3.443063 2.315204 1.218930 8 H 1.066411 2.198678 3.315122 3.284758 2.241143 9 H 2.176959 1.065056 2.222160 3.289139 3.348226 10 C 2.499244 2.923364 3.093833 2.634395 2.015329 11 C 2.856613 2.209573 2.705097 3.348716 3.355990 12 C 3.074578 2.790971 3.833228 4.405216 3.967140 13 C 2.263025 3.032097 3.768830 3.476151 2.408195 14 C 2.945390 3.340968 4.400793 4.529010 3.642752 15 C 2.922516 2.654423 2.632050 2.728407 2.768111 16 H 3.262702 3.798082 3.679386 2.865923 2.313608 17 H 3.585857 2.585747 2.828576 3.775194 4.111464 18 H 3.063157 2.653663 3.925882 4.684929 4.266215 19 H 4.153925 3.787511 4.706400 5.321638 4.961897 20 H 2.616668 3.705971 4.420626 3.886206 2.568742 21 H 3.162908 3.717025 4.973234 5.122919 4.092845 22 H 3.947582 4.322749 5.240716 5.283906 4.419689 23 H 3.662845 3.233874 2.697776 2.740007 3.226847 6 7 8 9 10 6 O 0.000000 7 O 4.528893 0.000000 8 H 4.450501 2.805283 0.000000 9 H 2.799463 4.490198 2.695862 0.000000 10 C 4.035627 2.633235 3.195653 3.810441 0.000000 11 C 3.235560 4.453982 3.618422 2.488960 2.381920 12 C 4.518034 4.930949 3.411735 2.787357 2.960674 13 C 4.835628 2.881758 2.506082 3.741822 1.383472 14 C 5.337060 4.289997 2.997059 3.652390 2.531772 15 C 3.258721 3.709274 3.806059 3.348704 1.414428 16 H 4.557054 2.497476 3.917813 4.759989 1.068447 17 H 2.953365 5.273861 4.386279 2.570444 3.341004 18 H 4.577023 5.269693 3.224265 2.286434 3.726321 19 H 5.236639 5.900317 4.475149 3.674289 3.688983 20 H 5.560988 2.583595 2.544151 4.453682 2.096987 21 H 5.961719 4.632670 2.842040 3.879529 3.396668 22 H 6.115123 4.944811 4.022130 4.647096 2.929209 23 H 3.000360 4.109184 4.641723 3.930448 2.147762 11 12 13 14 15 11 C 0.000000 12 C 1.516449 0.000000 13 C 2.712531 2.529340 0.000000 14 C 2.537022 1.546298 1.498382 0.000000 15 C 1.357155 2.528326 2.385702 2.872542 0.000000 16 H 3.349963 3.997197 2.132672 3.425632 2.156770 17 H 1.074379 2.207504 3.781237 3.510330 2.094358 18 H 2.153632 1.081036 3.163520 2.177514 3.327037 19 H 2.110033 1.084968 3.331621 2.158911 3.092515 20 H 3.763538 3.493269 1.073752 2.230286 3.345467 21 H 3.388245 2.181381 2.138133 1.080936 3.854749 22 H 3.103869 2.168690 2.071082 1.089106 3.261991 23 H 2.108120 3.481420 3.355702 3.934326 1.069390 16 17 18 19 20 16 H 0.000000 17 H 4.227641 0.000000 18 H 4.791693 2.557739 0.000000 19 H 4.646144 2.504437 1.740322 0.000000 20 H 2.441236 4.822814 3.993849 4.286675 0.000000 21 H 4.248478 4.285206 2.337105 2.765175 2.469637 22 H 3.633554 4.030778 2.972097 2.288867 2.668813 23 H 2.486823 2.406873 4.231992 3.920075 4.225957 21 22 23 21 H 0.000000 22 H 1.749818 0.000000 23 H 4.924127 4.242083 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 0.181935 0.544214 1.244645 2 6 0 0.486635 -0.769228 1.109800 3 6 0 1.666397 -0.886442 0.218049 4 8 0 1.906693 0.372499 -0.288745 5 6 0 0.902554 1.295633 0.168931 6 8 0 2.307613 -1.852278 -0.083507 7 8 0 1.061052 2.499310 0.060163 8 1 0 -0.301914 1.058275 2.043936 9 1 0 0.215742 -1.571662 1.755602 10 6 0 -0.553662 0.793957 -1.130801 11 6 0 -0.881509 -1.472675 -0.476250 12 6 0 -2.149670 -1.234036 0.320265 13 6 0 -1.477974 1.155323 -0.166925 14 6 0 -2.584918 0.249163 0.278832 15 6 0 -0.399058 -0.588645 -1.385977 16 1 0 -0.212773 1.510086 -1.846717 17 1 0 -0.542311 -2.491080 -0.521942 18 1 0 -2.032827 -1.569654 1.341218 19 1 0 -2.928851 -1.843499 -0.125366 20 1 0 -1.503788 2.192535 0.109600 21 1 0 -2.980895 0.563831 1.234138 22 1 0 -3.374418 0.376423 -0.460525 23 1 0 0.314788 -0.905097 -2.116646 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2872993 0.9754153 0.7079832 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 842.7707967502 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=46074925. SCF Done: E(RHF) = -605.542581965 A.U. after 15 cycles Convg = 0.5382D-08 -V/T = 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003310081 0.000959439 0.004560880 2 6 -0.006149876 0.004182189 -0.012724281 3 6 -0.000152168 -0.008775058 -0.000823434 4 8 0.016353804 0.007547848 0.011762047 5 6 -0.074105736 0.028767238 -0.075404145 6 8 0.000272777 0.005208391 -0.002716173 7 8 0.008620250 -0.019406805 0.007749719 8 1 0.002029452 0.000157464 0.002196039 9 1 -0.001731978 0.000631874 -0.001711754 10 6 0.070573727 -0.022320431 0.055574132 11 6 0.002026695 -0.011598953 0.005917413 12 6 0.000048589 -0.000255728 0.000288175 13 6 -0.009916665 0.006997366 0.007027904 14 6 0.000105832 -0.000885520 -0.001021934 15 6 0.002324194 0.009104506 0.005692431 16 1 -0.009924227 0.001843584 -0.007278944 17 1 0.001921719 -0.001081195 0.001575890 18 1 -0.000102077 -0.000581316 -0.000103429 19 1 -0.000283513 0.000147664 -0.000019748 20 1 0.002645862 0.000212740 0.000065327 21 1 0.000320107 0.000432397 0.000017139 22 1 -0.000202504 -0.000745927 -0.000784336 23 1 -0.001364186 -0.000541769 0.000161084 ------------------------------------------------------------------- Cartesian Forces: Max 0.075404145 RMS 0.018093965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.063873978 RMS 0.006870313 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.09752 -0.00645 0.00489 0.00595 0.01297 Eigenvalues --- 0.01362 0.01481 0.01690 0.01920 0.02234 Eigenvalues --- 0.02264 0.02535 0.03414 0.03594 0.04311 Eigenvalues --- 0.04503 0.05377 0.05430 0.05932 0.07189 Eigenvalues --- 0.08889 0.09046 0.09304 0.09502 0.10190 Eigenvalues --- 0.10926 0.11774 0.12439 0.14609 0.14947 Eigenvalues --- 0.15453 0.15483 0.15591 0.16208 0.17253 Eigenvalues --- 0.20100 0.21306 0.23118 0.24959 0.26987 Eigenvalues --- 0.28221 0.29528 0.30893 0.31998 0.33279 Eigenvalues --- 0.34917 0.35432 0.35822 0.35893 0.36710 Eigenvalues --- 0.36817 0.37432 0.37508 0.37620 0.37819 Eigenvalues --- 0.38732 0.41259 0.44471 0.47341 0.50769 Eigenvalues --- 0.52718 0.92871 1.04997 Eigenvectors required to have negative eigenvalues: R7 R4 R12 A15 D3 1 -0.51602 -0.49983 -0.25190 0.21191 0.19877 D8 D33 D19 D1 D29 1 -0.18946 -0.16572 0.12464 0.10867 -0.10575 RFO step: Lambda0=1.515454654D-02 Lambda=-5.45305369D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.349 Iteration 1 RMS(Cart)= 0.04720765 RMS(Int)= 0.00115152 Iteration 2 RMS(Cart)= 0.00161482 RMS(Int)= 0.00026483 Iteration 3 RMS(Cart)= 0.00000136 RMS(Int)= 0.00026483 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026483 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56067 -0.00051 0.00000 0.02818 0.02842 2.58909 R2 2.82897 -0.00604 0.00000 -0.01070 -0.01052 2.81844 R3 2.01523 -0.00054 0.00000 -0.00117 -0.00117 2.01406 R4 4.27650 0.00937 0.00000 -0.11690 -0.11701 4.15949 R5 2.80342 -0.00026 0.00000 0.00371 0.00366 2.80708 R6 2.01266 0.00001 0.00000 0.00048 0.00048 2.01314 R7 4.17549 0.01880 0.00000 -0.14911 -0.14887 4.02662 R8 2.60448 0.00518 0.00000 0.00644 0.00624 2.61071 R9 2.26368 -0.00505 0.00000 -0.00262 -0.00262 2.26106 R10 2.71880 -0.01104 0.00000 -0.01823 -0.01831 2.70049 R11 2.30344 -0.01983 0.00000 -0.01782 -0.01782 2.28562 R12 3.80842 0.06387 0.00000 0.20751 0.20736 4.01578 R13 2.61438 -0.00820 0.00000 0.00953 0.00969 2.62407 R14 2.67288 -0.00319 0.00000 -0.02986 -0.02976 2.64312 R15 2.01907 0.00021 0.00000 0.00035 0.00035 2.01942 R16 2.86567 -0.00015 0.00000 0.00387 0.00381 2.86948 R17 2.56465 0.00352 0.00000 0.02523 0.02522 2.58987 R18 2.03028 0.00053 0.00000 0.00118 0.00118 2.03147 R19 2.92208 0.00298 0.00000 0.00449 0.00437 2.92645 R20 2.04286 0.00028 0.00000 0.00100 0.00100 2.04386 R21 2.05029 -0.00029 0.00000 -0.00094 -0.00094 2.04936 R22 2.83153 0.00307 0.00000 0.00638 0.00627 2.83780 R23 2.02910 0.00018 0.00000 0.00029 0.00029 2.02939 R24 2.04267 0.00025 0.00000 0.00046 0.00046 2.04314 R25 2.05811 -0.00081 0.00000 -0.00210 -0.00210 2.05601 R26 2.02085 0.00123 0.00000 0.00112 0.00112 2.02198 A1 1.88260 0.00189 0.00000 -0.00259 -0.00252 1.88009 A2 2.27033 0.00028 0.00000 -0.00487 -0.00538 2.26495 A3 2.11183 -0.00222 0.00000 -0.00135 -0.00193 2.10990 A4 1.89149 -0.00211 0.00000 -0.01009 -0.01043 1.88107 A5 2.23034 0.00014 0.00000 -0.00816 -0.00890 2.22144 A6 2.10276 0.00218 0.00000 -0.00266 -0.00351 2.09925 A7 1.86243 -0.00130 0.00000 0.00223 0.00215 1.86458 A8 2.26623 0.00178 0.00000 0.00056 0.00059 2.26682 A9 2.15388 -0.00052 0.00000 -0.00259 -0.00256 2.15132 A10 1.92563 0.00000 0.00000 0.00184 0.00172 1.92735 A11 1.81572 0.00375 0.00000 0.01332 0.01295 1.82867 A12 2.24257 0.00170 0.00000 0.01167 0.01055 2.25312 A13 1.56145 -0.00796 0.00000 -0.05133 -0.05160 1.50985 A14 2.11118 0.00124 0.00000 0.00498 0.00443 2.11561 A15 1.71068 -0.00602 0.00000 0.00154 0.00178 1.71246 A16 1.85691 0.00016 0.00000 -0.00886 -0.00849 1.84842 A17 1.53920 -0.00868 0.00000 -0.04633 -0.04619 1.49301 A18 1.85532 -0.00036 0.00000 -0.01548 -0.01580 1.83952 A19 1.60555 0.00127 0.00000 0.00963 0.01006 1.61561 A20 2.04210 0.00435 0.00000 0.00688 0.00603 2.04813 A21 2.10009 0.00084 0.00000 0.01486 0.01444 2.11453 A22 2.09372 -0.00263 0.00000 -0.00434 -0.00469 2.08903 A23 2.14941 -0.00402 0.00000 -0.01479 -0.01539 2.13402 A24 2.02142 0.00157 0.00000 0.00087 0.00049 2.02192 A25 2.06770 0.00217 0.00000 -0.00043 -0.00072 2.06698 A26 1.95224 0.00026 0.00000 -0.00009 -0.00038 1.95186 A27 1.93565 -0.00076 0.00000 -0.00673 -0.00670 1.92895 A28 1.87176 0.00030 0.00000 0.00154 0.00169 1.87345 A29 1.93213 0.00036 0.00000 0.00150 0.00163 1.93376 A30 1.90251 -0.00010 0.00000 0.00414 0.00415 1.90665 A31 1.86620 -0.00005 0.00000 -0.00014 -0.00019 1.86602 A32 2.14465 -0.00354 0.00000 -0.01448 -0.01466 2.13000 A33 2.03510 0.00342 0.00000 0.00978 0.00939 2.04448 A34 2.08266 0.00013 0.00000 -0.00324 -0.00346 2.07920 A35 1.96071 0.00104 0.00000 -0.00905 -0.00945 1.95126 A36 1.93763 -0.00057 0.00000 -0.00060 -0.00066 1.93697 A37 1.91167 -0.00017 0.00000 0.00478 0.00501 1.91669 A38 1.93638 -0.00013 0.00000 -0.00372 -0.00356 1.93282 A39 1.83683 -0.00022 0.00000 0.00948 0.00954 1.84637 A40 1.87590 0.00001 0.00000 0.00019 0.00015 1.87605 A41 2.06797 0.00137 0.00000 -0.00830 -0.00841 2.05956 A42 2.07772 0.00020 0.00000 0.00577 0.00556 2.08328 A43 2.09733 -0.00226 0.00000 -0.00516 -0.00524 2.09210 D1 0.26471 -0.00426 0.00000 0.00145 0.00149 0.26621 D2 3.04058 -0.00325 0.00000 -0.06183 -0.06151 2.97907 D3 -2.66882 -0.00377 0.00000 0.05066 0.05039 -2.61842 D4 0.10705 -0.00276 0.00000 -0.01262 -0.01261 0.09444 D5 -0.28962 0.00686 0.00000 0.01858 0.01866 -0.27097 D6 -2.92842 -0.00729 0.00000 -0.04405 -0.04447 -2.97289 D7 1.42304 -0.00125 0.00000 0.00762 0.00736 1.43040 D8 2.66652 0.00672 0.00000 -0.02576 -0.02553 2.64100 D9 0.02773 -0.00743 0.00000 -0.08839 -0.08866 -0.06093 D10 -1.90400 -0.00139 0.00000 -0.03672 -0.03682 -1.94083 D11 -0.13854 -0.00090 0.00000 -0.02477 -0.02467 -0.16320 D12 3.04134 0.00023 0.00000 -0.03037 -0.03030 3.01104 D13 -2.94600 -0.00141 0.00000 0.03425 0.03428 -2.91172 D14 0.23387 -0.00028 0.00000 0.02865 0.02865 0.26253 D15 -0.05308 0.00622 0.00000 0.03915 0.03922 -0.01386 D16 3.05330 0.00524 0.00000 0.04438 0.04447 3.09777 D17 0.20374 -0.00817 0.00000 -0.03472 -0.03487 0.16887 D18 2.88990 0.00472 0.00000 0.02413 0.02399 2.91389 D19 -1.39252 0.00109 0.00000 0.01637 0.01662 -1.37590 D20 0.80682 -0.00335 0.00000 -0.05120 -0.05064 0.75618 D21 -1.24655 -0.00515 0.00000 -0.04206 -0.04212 -1.28867 D22 2.90628 -0.00273 0.00000 -0.03750 -0.03721 2.86907 D23 2.62366 -0.00086 0.00000 -0.04504 -0.04464 2.57902 D24 0.57029 -0.00265 0.00000 -0.03590 -0.03612 0.53417 D25 -1.56007 -0.00023 0.00000 -0.03134 -0.03121 -1.59128 D26 -1.46634 -0.00221 0.00000 -0.04220 -0.04216 -1.50851 D27 2.76348 -0.00400 0.00000 -0.03307 -0.03364 2.72984 D28 0.63312 -0.00158 0.00000 -0.02850 -0.02873 0.60438 D29 -2.22326 0.00250 0.00000 -0.00509 -0.00493 -2.22819 D30 1.13774 0.00236 0.00000 0.03647 0.03671 1.17445 D31 -0.34872 -0.00191 0.00000 -0.04598 -0.04616 -0.39488 D32 3.01228 -0.00205 0.00000 -0.00443 -0.00453 3.00776 D33 2.46733 0.00612 0.00000 0.01111 0.01148 2.47881 D34 -0.45485 0.00598 0.00000 0.05267 0.05311 -0.40174 D35 1.39545 -0.00766 0.00000 -0.06249 -0.06259 1.33286 D36 -1.44617 -0.00478 0.00000 -0.03365 -0.03367 -1.47984 D37 -0.28768 0.00122 0.00000 -0.00197 -0.00197 -0.28965 D38 -3.12931 0.00410 0.00000 0.02687 0.02696 -3.10235 D39 -3.10498 -0.00744 0.00000 -0.06260 -0.06244 3.11576 D40 0.33658 -0.00457 0.00000 -0.03376 -0.03352 0.30306 D41 -0.28236 -0.00031 0.00000 -0.04444 -0.04436 -0.32672 D42 -2.44867 -0.00039 0.00000 -0.04133 -0.04125 -2.48992 D43 1.80270 -0.00009 0.00000 -0.03844 -0.03842 1.76428 D44 -3.10182 0.00018 0.00000 0.00565 0.00573 -3.09609 D45 1.01506 0.00010 0.00000 0.00876 0.00884 1.02390 D46 -1.01677 0.00040 0.00000 0.01165 0.01167 -1.00509 D47 0.61552 -0.00038 0.00000 0.04922 0.04931 0.66483 D48 -2.82951 -0.00284 0.00000 0.02197 0.02214 -2.80737 D49 -2.85623 -0.00102 0.00000 -0.00199 -0.00189 -2.85812 D50 -0.01807 -0.00349 0.00000 -0.02924 -0.02906 -0.04714 D51 -0.29894 0.00067 0.00000 0.00069 0.00080 -0.29813 D52 -2.47862 0.00048 0.00000 0.01290 0.01302 -2.46560 D53 1.73568 0.00092 0.00000 0.01002 0.01007 1.74575 D54 1.86934 0.00012 0.00000 -0.00701 -0.00698 1.86236 D55 -0.31034 -0.00006 0.00000 0.00520 0.00523 -0.30510 D56 -2.37922 0.00038 0.00000 0.00231 0.00228 -2.37694 D57 -2.36579 0.00021 0.00000 -0.00381 -0.00374 -2.36953 D58 1.73771 0.00003 0.00000 0.00839 0.00848 1.74619 D59 -0.33117 0.00046 0.00000 0.00551 0.00553 -0.32564 D60 0.63300 0.00060 0.00000 0.04476 0.04483 0.67783 D61 2.81336 0.00054 0.00000 0.03428 0.03425 2.84762 D62 -1.44600 0.00037 0.00000 0.03798 0.03800 -1.40799 D63 -2.73371 0.00112 0.00000 0.00363 0.00389 -2.72982 D64 -0.55335 0.00106 0.00000 -0.00685 -0.00668 -0.56003 D65 1.47048 0.00089 0.00000 -0.00315 -0.00293 1.46754 Item Value Threshold Converged? Maximum Force 0.063874 0.000450 NO RMS Force 0.006870 0.000300 NO Maximum Displacement 0.186536 0.001800 NO RMS Displacement 0.048181 0.001200 NO Predicted change in Energy=-1.663289D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.129599 0.580137 -1.240446 2 6 0 -0.343811 -0.769006 -1.135267 3 6 0 -1.604929 -0.970189 -0.376552 4 8 0 -1.974373 0.264904 0.120119 5 6 0 -1.018593 1.259209 -0.254043 6 8 0 -2.219727 -1.974131 -0.162692 7 8 0 -1.258606 2.438005 -0.128656 8 1 0 0.362372 1.134737 -2.006149 9 1 0 0.021723 -1.532718 -1.781808 10 6 0 0.466313 0.809509 1.198093 11 6 0 0.855473 -1.425359 0.499117 12 6 0 2.148939 -1.144433 -0.245035 13 6 0 1.378659 1.213379 0.232319 14 6 0 2.539223 0.352633 -0.176723 15 6 0 0.348657 -0.563653 1.436598 16 1 0 0.059489 1.505402 1.899662 17 1 0 0.546536 -2.454555 0.529938 18 1 0 2.075100 -1.475546 -1.272018 19 1 0 2.926516 -1.738220 0.222801 20 1 0 1.377458 2.252546 -0.038615 21 1 0 2.952007 0.688410 -1.117900 22 1 0 3.300964 0.500819 0.585854 23 1 0 -0.370278 -0.912910 2.147946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370086 0.000000 3 C 2.307904 1.485444 0.000000 4 O 2.313806 2.302975 1.381530 0.000000 5 C 1.491456 2.312043 2.308465 1.429039 0.000000 6 O 3.471955 2.432548 1.196500 2.270123 3.450442 7 O 2.441805 3.483538 3.434702 2.301430 1.209500 8 H 1.065794 2.209381 3.310072 3.276889 2.234376 9 H 2.186350 1.065310 2.221977 3.291378 3.348310 10 C 2.520753 2.931310 3.152282 2.723155 2.125059 11 C 2.831688 2.130796 2.650954 3.317929 3.359506 12 C 3.026007 2.673436 3.760211 4.372787 3.976284 13 C 2.201108 2.960920 3.747065 3.486405 2.446522 14 C 2.881992 3.238637 4.354744 4.524197 3.672318 15 C 2.950178 2.671362 2.696162 2.795727 2.837334 16 H 3.279047 3.813971 3.752331 2.973584 2.421015 17 H 3.577817 2.531147 2.766563 3.730736 4.105642 18 H 3.014552 2.523693 3.820976 4.622276 4.252775 19 H 4.105571 3.671344 4.634986 5.295447 4.977534 20 H 2.551974 3.646256 4.403959 3.900088 2.602727 21 H 3.085942 3.603718 4.905734 5.097183 4.103380 22 H 3.887213 4.226002 5.211322 5.301107 4.465328 23 H 3.710568 3.286472 2.810825 2.841205 3.302720 6 7 8 9 10 6 O 0.000000 7 O 4.515734 0.000000 8 H 4.441918 2.801974 0.000000 9 H 2.800086 4.487627 2.698460 0.000000 10 C 4.100634 2.718016 3.222381 3.816215 0.000000 11 C 3.193117 4.448485 3.615743 2.430902 2.373742 12 C 4.447519 4.945581 3.389389 2.652826 2.954951 13 C 4.823343 2.930048 2.459627 3.665929 1.388598 14 C 5.297324 4.332966 2.949096 3.531099 2.528994 15 C 3.338229 3.747435 3.838909 3.376998 1.398679 16 H 4.642766 2.592528 3.935034 4.773345 1.068631 17 H 2.891842 5.256370 4.398713 2.543499 3.332714 18 H 4.463712 5.266569 3.207173 2.116486 3.729761 19 H 5.166050 5.922806 4.449375 3.535324 3.673516 20 H 5.551570 2.644114 2.480138 4.382346 2.107602 21 H 5.894776 4.665721 2.773879 3.736409 3.399583 22 H 6.096206 5.005287 3.969339 4.527087 2.916396 23 H 3.144153 4.147370 4.688938 3.997598 2.137483 11 12 13 14 15 11 C 0.000000 12 C 1.518465 0.000000 13 C 2.703303 2.525961 0.000000 14 C 2.540282 1.548611 1.501702 0.000000 15 C 1.370501 2.531049 2.380973 2.870708 0.000000 16 H 3.344320 3.998394 2.146048 3.433560 2.139868 17 H 1.075005 2.210136 3.772897 3.514325 2.106347 18 H 2.151029 1.081565 3.158857 2.181128 3.338975 19 H 2.112688 1.084472 3.332850 2.163627 3.081926 20 H 3.753480 3.489593 1.073906 2.231242 3.341506 21 H 3.387953 2.183147 2.138717 1.081181 3.856236 22 H 3.114179 2.173567 2.080380 1.087994 3.251612 23 H 2.117477 3.482300 3.354030 3.933304 1.069983 16 17 18 19 20 16 H 0.000000 17 H 4.218366 0.000000 18 H 4.796696 2.557736 0.000000 19 H 4.642499 2.504351 1.740227 0.000000 20 H 2.460119 4.813573 3.988315 4.288838 0.000000 21 H 4.259087 4.287179 2.339963 2.772484 2.467911 22 H 3.639016 4.040326 2.976651 2.298982 2.675515 23 H 2.468720 2.415609 4.241767 3.905915 4.225606 21 22 23 21 H 0.000000 22 H 1.749212 0.000000 23 H 4.926212 4.232821 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 0.169060 0.561287 1.215277 2 6 0 0.411567 -0.779091 1.067928 3 6 0 1.623334 -0.930462 0.222203 4 8 0 1.925224 0.323680 -0.272383 5 6 0 0.970793 1.283555 0.185717 6 8 0 2.248798 -1.912557 -0.053290 7 8 0 1.170238 2.470776 0.069021 8 1 0 -0.284552 1.087287 2.023657 9 1 0 0.111152 -1.564851 1.721548 10 6 0 -0.596508 0.820016 -1.172433 11 6 0 -0.877697 -1.437714 -0.495499 12 6 0 -2.124838 -1.207276 0.339530 13 6 0 -1.451813 1.179807 -0.139375 14 6 0 -2.558644 0.279294 0.328718 15 6 0 -0.458688 -0.544548 -1.446792 16 1 0 -0.256828 1.540194 -1.885128 17 1 0 -0.544215 -2.457083 -0.568387 18 1 0 -1.972824 -1.555580 1.352129 19 1 0 -2.916194 -1.813647 -0.087262 20 1 0 -1.459986 2.213282 0.152408 21 1 0 -2.915560 0.585491 1.302271 22 1 0 -3.373952 0.420498 -0.377727 23 1 0 0.219490 -0.859994 -2.211928 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2781394 0.9783522 0.7113725 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 842.5224838305 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=46074925. SCF Done: E(RHF) = -605.558220442 A.U. after 15 cycles Convg = 0.5751D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009735429 0.005719288 0.015440733 2 6 -0.007165476 -0.001453693 -0.000403689 3 6 -0.000746417 -0.007983698 -0.004691249 4 8 0.017244495 0.007235478 0.012539358 5 6 -0.069835650 0.019918432 -0.073769383 6 8 -0.000117062 0.004032870 -0.000700445 7 8 0.009521853 -0.014221517 0.010914871 8 1 -0.000290270 0.000009710 -0.000005403 9 1 -0.004012348 0.001507510 -0.002739192 10 6 0.063829716 -0.022651302 0.055085813 11 6 -0.001433830 -0.007800631 -0.008735221 12 6 0.005798819 -0.002220980 0.003002740 13 6 -0.017247256 0.004065816 -0.006159643 14 6 0.000391046 -0.001301237 0.000445855 15 6 -0.003659836 0.013377718 0.002672359 16 1 -0.009917618 0.003118285 -0.008111517 17 1 0.002036825 -0.000510620 0.001324814 18 1 0.001765950 -0.000392388 0.001349572 19 1 0.001135227 0.000905963 0.000259986 20 1 0.003381370 0.000352872 0.001753146 21 1 0.000167555 0.000196701 0.000062055 22 1 0.000009689 -0.001512973 -0.000526049 23 1 -0.000592211 -0.000391602 0.000990489 ------------------------------------------------------------------- Cartesian Forces: Max 0.073769383 RMS 0.017341979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.050489608 RMS 0.005835944 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.11051 -0.01069 0.00508 0.01098 0.01302 Eigenvalues --- 0.01400 0.01594 0.01766 0.02009 0.02284 Eigenvalues --- 0.02416 0.02893 0.03418 0.03725 0.04213 Eigenvalues --- 0.04580 0.05407 0.05423 0.05956 0.07225 Eigenvalues --- 0.08973 0.09302 0.09333 0.09525 0.10405 Eigenvalues --- 0.11507 0.11878 0.12787 0.14132 0.14700 Eigenvalues --- 0.15242 0.15285 0.15438 0.16162 0.17563 Eigenvalues --- 0.19973 0.21258 0.23451 0.24971 0.26996 Eigenvalues --- 0.28193 0.29491 0.30862 0.31974 0.33389 Eigenvalues --- 0.34917 0.35434 0.35831 0.35894 0.36711 Eigenvalues --- 0.36817 0.37432 0.37508 0.37621 0.37821 Eigenvalues --- 0.38808 0.41194 0.44440 0.47397 0.50813 Eigenvalues --- 0.52820 0.92867 1.04997 Eigenvectors required to have negative eigenvalues: R7 R4 A15 D3 D8 1 0.53885 0.50590 -0.19947 -0.19697 0.17247 R12 D33 A13 D31 D29 1 0.15856 0.15310 0.13088 0.12860 0.12237 RFO step: Lambda0=1.614608821D-03 Lambda=-6.13101105D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.400 Iteration 1 RMS(Cart)= 0.03432919 RMS(Int)= 0.00454233 Iteration 2 RMS(Cart)= 0.00761869 RMS(Int)= 0.00080593 Iteration 3 RMS(Cart)= 0.00002944 RMS(Int)= 0.00080564 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00080564 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58909 0.00566 0.00000 0.02304 0.02316 2.61224 R2 2.81844 -0.00779 0.00000 -0.02298 -0.02226 2.79619 R3 2.01406 -0.00013 0.00000 -0.00075 -0.00075 2.01331 R4 4.15949 0.00493 0.00000 -0.03022 -0.03033 4.12916 R5 2.80708 -0.00384 0.00000 -0.00810 -0.00887 2.79821 R6 2.01314 -0.00080 0.00000 -0.00139 -0.00139 2.01176 R7 4.02662 0.01007 0.00000 -0.06833 -0.06771 3.95892 R8 2.61071 0.00118 0.00000 0.00264 0.00228 2.61299 R9 2.26106 -0.00345 0.00000 -0.00355 -0.00355 2.25750 R10 2.70049 -0.01020 0.00000 -0.03243 -0.03193 2.66857 R11 2.28562 -0.01462 0.00000 -0.02145 -0.02145 2.26418 R12 4.01578 0.05049 0.00000 0.25361 0.25309 4.26887 R13 2.62407 -0.00317 0.00000 -0.00150 -0.00135 2.62272 R14 2.64312 -0.00663 0.00000 -0.02474 -0.02474 2.61838 R15 2.01942 0.00048 0.00000 0.00076 0.00076 2.02018 R16 2.86948 0.00186 0.00000 0.00827 0.00822 2.87770 R17 2.58987 0.01174 0.00000 0.03309 0.03318 2.62305 R18 2.03147 -0.00006 0.00000 0.00012 0.00012 2.03159 R19 2.92645 -0.00104 0.00000 0.00005 -0.00012 2.92633 R20 2.04386 -0.00128 0.00000 -0.00255 -0.00255 2.04131 R21 2.04936 0.00043 0.00000 0.00047 0.00047 2.04982 R22 2.83780 0.00452 0.00000 0.01216 0.01202 2.84983 R23 2.02939 -0.00010 0.00000 0.00013 0.00013 2.02952 R24 2.04314 0.00007 0.00000 0.00034 0.00034 2.04348 R25 2.05601 -0.00057 0.00000 -0.00252 -0.00252 2.05349 R26 2.02198 0.00118 0.00000 0.00232 0.00232 2.02429 A1 1.88009 -0.00217 0.00000 -0.01042 -0.01032 1.86977 A2 2.26495 0.00132 0.00000 0.00147 0.00107 2.26601 A3 2.10990 -0.00001 0.00000 -0.00216 -0.00279 2.10711 A4 1.88107 0.00147 0.00000 0.00773 0.00696 1.88802 A5 2.22144 -0.00125 0.00000 -0.01156 -0.01118 2.21025 A6 2.09925 -0.00035 0.00000 -0.00597 -0.00582 2.09343 A7 1.86458 -0.00406 0.00000 -0.00861 -0.00958 1.85500 A8 2.26682 0.00394 0.00000 0.01106 0.01154 2.27836 A9 2.15132 0.00005 0.00000 -0.00268 -0.00220 2.14912 A10 1.92735 0.00344 0.00000 0.00668 0.00693 1.93429 A11 1.82867 0.00375 0.00000 0.02587 0.02266 1.85133 A12 2.25312 0.00458 0.00000 0.03294 0.02811 2.28123 A13 1.50985 -0.01181 0.00000 -0.07681 -0.07719 1.43266 A14 2.11561 -0.00120 0.00000 0.00463 0.00064 2.11625 A15 1.71246 -0.00302 0.00000 -0.03181 -0.03085 1.68161 A16 1.84842 -0.00121 0.00000 -0.03269 -0.03080 1.81762 A17 1.49301 -0.00371 0.00000 -0.02945 -0.02925 1.46376 A18 1.83952 -0.00038 0.00000 -0.02019 -0.02090 1.81862 A19 1.61561 -0.00385 0.00000 -0.03300 -0.03243 1.58318 A20 2.04813 0.00138 0.00000 0.00655 0.00548 2.05361 A21 2.11453 -0.00111 0.00000 -0.00341 -0.00501 2.10952 A22 2.08903 0.00180 0.00000 0.01866 0.01757 2.10660 A23 2.13402 -0.00314 0.00000 -0.01866 -0.01923 2.11479 A24 2.02192 0.00061 0.00000 0.00045 0.00000 2.02191 A25 2.06698 0.00141 0.00000 0.00081 0.00044 2.06742 A26 1.95186 -0.00224 0.00000 -0.00619 -0.00657 1.94529 A27 1.92895 0.00016 0.00000 -0.00284 -0.00284 1.92611 A28 1.87345 0.00256 0.00000 0.01252 0.01270 1.88615 A29 1.93376 -0.00006 0.00000 -0.00349 -0.00336 1.93040 A30 1.90665 0.00032 0.00000 0.00302 0.00307 1.90972 A31 1.86602 -0.00058 0.00000 -0.00222 -0.00226 1.86376 A32 2.13000 -0.00272 0.00000 -0.02205 -0.02238 2.10762 A33 2.04448 0.00234 0.00000 0.01431 0.01385 2.05834 A34 2.07920 -0.00041 0.00000 -0.00284 -0.00308 2.07612 A35 1.95126 0.00332 0.00000 0.00828 0.00780 1.95905 A36 1.93697 -0.00188 0.00000 -0.00255 -0.00252 1.93445 A37 1.91669 -0.00075 0.00000 -0.00573 -0.00553 1.91116 A38 1.93282 0.00014 0.00000 0.00259 0.00281 1.93563 A39 1.84637 -0.00144 0.00000 -0.00354 -0.00346 1.84292 A40 1.87605 0.00053 0.00000 0.00051 0.00044 1.87649 A41 2.05956 0.00166 0.00000 0.00405 0.00379 2.06334 A42 2.08328 -0.00068 0.00000 0.00215 0.00224 2.08552 A43 2.09210 -0.00083 0.00000 -0.00447 -0.00438 2.08772 D1 0.26621 -0.00521 0.00000 -0.04657 -0.04624 0.21997 D2 2.97907 -0.00547 0.00000 -0.07154 -0.07104 2.90803 D3 -2.61842 -0.00126 0.00000 0.00371 0.00335 -2.61508 D4 0.09444 -0.00152 0.00000 -0.02126 -0.02145 0.07299 D5 -0.27097 0.00972 0.00000 0.08289 0.08310 -0.18786 D6 -2.97289 -0.00709 0.00000 -0.07071 -0.07309 -3.04598 D7 1.43040 0.00344 0.00000 0.02947 0.02874 1.45914 D8 2.64100 0.00646 0.00000 0.03875 0.03977 2.68077 D9 -0.06093 -0.01034 0.00000 -0.11485 -0.11642 -0.17735 D10 -1.94083 0.00019 0.00000 -0.01467 -0.01459 -1.95541 D11 -0.16320 -0.00129 0.00000 -0.01040 -0.00975 -0.17296 D12 3.01104 0.00123 0.00000 -0.00239 -0.00230 3.00874 D13 -2.91172 -0.00075 0.00000 0.01445 0.01495 -2.89677 D14 0.26253 0.00177 0.00000 0.02246 0.02241 0.28493 D15 -0.01386 0.00782 0.00000 0.06553 0.06497 0.05111 D16 3.09777 0.00560 0.00000 0.05851 0.05854 -3.12688 D17 0.16887 -0.01001 0.00000 -0.08806 -0.08901 0.07986 D18 2.91389 0.00682 0.00000 0.05872 0.05693 2.97081 D19 -1.37590 0.00259 0.00000 -0.00318 -0.00267 -1.37857 D20 0.75618 0.00031 0.00000 0.00985 0.01014 0.76631 D21 -1.28867 -0.00010 0.00000 0.01206 0.01241 -1.27626 D22 2.86907 -0.00058 0.00000 0.00838 0.00871 2.87777 D23 2.57902 0.00263 0.00000 0.02672 0.02712 2.60613 D24 0.53417 0.00222 0.00000 0.02894 0.02939 0.56356 D25 -1.59128 0.00174 0.00000 0.02525 0.02569 -1.56559 D26 -1.50851 -0.00054 0.00000 0.00493 0.00433 -1.50417 D27 2.72984 -0.00094 0.00000 0.00715 0.00660 2.73644 D28 0.60438 -0.00142 0.00000 0.00346 0.00290 0.60728 D29 -2.22819 -0.00295 0.00000 -0.02770 -0.02702 -2.25521 D30 1.17445 0.00054 0.00000 0.01835 0.01919 1.19364 D31 -0.39488 -0.00521 0.00000 -0.06524 -0.06544 -0.46032 D32 3.00776 -0.00171 0.00000 -0.01919 -0.01922 2.98853 D33 2.47881 0.00371 0.00000 0.02848 0.02810 2.50691 D34 -0.40174 0.00721 0.00000 0.07453 0.07431 -0.32742 D35 1.33286 0.00008 0.00000 -0.00468 -0.00484 1.32801 D36 -1.47984 -0.00025 0.00000 -0.00956 -0.00950 -1.48934 D37 -0.28965 0.00419 0.00000 0.03841 0.03866 -0.25099 D38 -3.10235 0.00386 0.00000 0.03354 0.03401 -3.06834 D39 3.11576 -0.00413 0.00000 -0.05037 -0.05110 3.06466 D40 0.30306 -0.00446 0.00000 -0.05525 -0.05576 0.24730 D41 -0.32672 -0.00337 0.00000 -0.05162 -0.05150 -0.37822 D42 -2.48992 -0.00181 0.00000 -0.04055 -0.04043 -2.53035 D43 1.76428 -0.00266 0.00000 -0.04354 -0.04349 1.72079 D44 -3.09609 -0.00043 0.00000 -0.00050 -0.00044 -3.09653 D45 1.02390 0.00114 0.00000 0.01057 0.01062 1.03452 D46 -1.00509 0.00028 0.00000 0.00758 0.00757 -0.99752 D47 0.66483 0.00118 0.00000 0.02395 0.02417 0.68901 D48 -2.80737 0.00155 0.00000 0.03014 0.03013 -2.77724 D49 -2.85812 -0.00203 0.00000 -0.02865 -0.02841 -2.88652 D50 -0.04714 -0.00167 0.00000 -0.02245 -0.02245 -0.06959 D51 -0.29813 0.00277 0.00000 0.02521 0.02531 -0.27282 D52 -2.46560 0.00155 0.00000 0.01765 0.01776 -2.44784 D53 1.74575 0.00254 0.00000 0.02223 0.02225 1.76800 D54 1.86236 0.00132 0.00000 0.01446 0.01450 1.87686 D55 -0.30510 0.00010 0.00000 0.00690 0.00695 -0.29815 D56 -2.37694 0.00109 0.00000 0.01149 0.01145 -2.36549 D57 -2.36953 0.00077 0.00000 0.01153 0.01162 -2.35791 D58 1.74619 -0.00045 0.00000 0.00397 0.00407 1.75026 D59 -0.32564 0.00054 0.00000 0.00856 0.00856 -0.31708 D60 0.67783 0.00303 0.00000 0.03331 0.03329 0.71112 D61 2.84762 0.00312 0.00000 0.03796 0.03787 2.88548 D62 -1.40799 0.00301 0.00000 0.03787 0.03784 -1.37015 D63 -2.72982 -0.00014 0.00000 -0.01124 -0.01098 -2.74080 D64 -0.56003 -0.00006 0.00000 -0.00658 -0.00641 -0.56644 D65 1.46754 -0.00017 0.00000 -0.00667 -0.00643 1.46111 Item Value Threshold Converged? Maximum Force 0.050490 0.000450 NO RMS Force 0.005836 0.000300 NO Maximum Displacement 0.152598 0.001800 NO RMS Displacement 0.037374 0.001200 NO Predicted change in Energy=-2.492887D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.133184 0.576533 -1.214240 2 6 0 -0.376690 -0.778610 -1.091142 3 6 0 -1.658247 -0.954022 -0.370400 4 8 0 -2.010724 0.296167 0.103673 5 6 0 -1.082126 1.273057 -0.317683 6 8 0 -2.300478 -1.938384 -0.156661 7 8 0 -1.295567 2.441706 -0.161904 8 1 0 0.388533 1.109835 -1.974812 9 1 0 -0.017340 -1.549395 -1.731515 10 6 0 0.501739 0.791586 1.219389 11 6 0 0.870998 -1.433520 0.459102 12 6 0 2.188362 -1.145104 -0.248236 13 6 0 1.378832 1.212211 0.229437 14 6 0 2.554342 0.357712 -0.173384 15 6 0 0.371246 -0.572261 1.426151 16 1 0 0.069920 1.490999 1.902898 17 1 0 0.570271 -2.465286 0.487367 18 1 0 2.143058 -1.474576 -1.275983 19 1 0 2.964302 -1.729714 0.234222 20 1 0 1.378557 2.253442 -0.033735 21 1 0 2.975967 0.697981 -1.109223 22 1 0 3.304374 0.510439 0.597952 23 1 0 -0.346632 -0.931826 2.135272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382339 0.000000 3 C 2.319586 1.480751 0.000000 4 O 2.310986 2.291898 1.382736 0.000000 5 C 1.479679 2.303306 2.300995 1.412144 0.000000 6 O 3.484314 2.432959 1.194619 2.268248 3.438556 7 O 2.436681 3.475378 3.421400 2.277130 1.198150 8 H 1.065396 2.220960 3.320083 3.276979 2.221611 9 H 2.191019 1.064575 2.213522 3.278353 3.331506 10 C 2.524267 2.928431 3.200018 2.793338 2.258990 11 C 2.801566 2.094968 2.704638 3.379714 3.426901 12 C 3.047421 2.724757 3.853289 4.453473 4.067974 13 C 2.185059 2.964651 3.778388 3.513409 2.521776 14 C 2.890339 3.274822 4.416488 4.573880 3.752676 15 C 2.923327 2.634152 2.737184 2.859528 2.925483 16 H 3.254850 3.783499 3.759331 2.998986 2.511113 17 H 3.555696 2.496658 2.825946 3.799260 4.165781 18 H 3.064660 2.620624 3.942204 4.721535 4.343920 19 H 4.124468 3.717986 4.726015 5.373278 5.069005 20 H 2.547739 3.659555 4.429824 3.916253 2.663970 21 H 3.113294 3.663463 4.975029 5.147783 4.174370 22 H 3.886543 4.250285 5.264025 5.342330 4.545476 23 H 3.679665 3.230190 2.828289 2.899062 3.379268 6 7 8 9 10 6 O 0.000000 7 O 4.493892 0.000000 8 H 4.452875 2.810108 0.000000 9 H 2.800750 4.475090 2.701005 0.000000 10 C 4.147128 2.803779 3.212012 3.802298 0.000000 11 C 3.269910 4.482971 3.553219 2.366722 2.380228 12 C 4.559316 5.001041 3.362320 2.688622 2.957936 13 C 4.859284 2.969379 2.418654 3.663482 1.387884 14 C 5.370439 4.377780 2.915743 3.560671 2.518182 15 C 3.392594 3.792648 3.794245 3.328160 1.385589 16 H 4.649864 2.651754 3.909403 4.739259 1.069033 17 H 2.988913 5.289751 4.344749 2.471352 3.338827 18 H 4.605759 5.329407 3.200922 2.209169 3.749173 19 H 5.283393 5.975294 4.424642 3.575867 3.659470 20 H 5.578693 2.683805 2.460846 4.392329 2.115692 21 H 5.974836 4.709989 2.759290 3.794448 3.398971 22 H 6.162836 5.046447 3.934529 4.550068 2.884439 23 H 3.175473 4.190252 4.647756 3.929614 2.128080 11 12 13 14 15 11 C 0.000000 12 C 1.522813 0.000000 13 C 2.703800 2.537802 0.000000 14 C 2.538149 1.548547 1.508064 0.000000 15 C 1.388058 2.536461 2.373119 2.861690 0.000000 16 H 3.358435 4.008019 2.142766 3.430399 2.138955 17 H 1.075070 2.214094 3.774159 3.513182 2.122374 18 H 2.151823 1.080217 3.173193 2.177649 3.354850 19 H 2.126082 1.084720 3.341954 2.166000 3.079664 20 H 3.754224 3.500272 1.073975 2.235121 3.336247 21 H 3.381396 2.181417 2.146459 1.081363 3.850482 22 H 3.117624 2.168488 2.082306 1.086661 3.234408 23 H 2.131634 3.486085 3.347585 3.925360 1.071209 16 17 18 19 20 16 H 0.000000 17 H 4.231580 0.000000 18 H 4.816412 2.562141 0.000000 19 H 4.640573 2.517247 1.737888 0.000000 20 H 2.458535 4.815731 4.003218 4.295570 0.000000 21 H 4.259914 4.282841 2.332713 2.774650 2.475450 22 H 3.622992 4.042584 2.966575 2.294828 2.673174 23 H 2.469331 2.430596 4.257909 3.900371 4.222180 21 22 23 21 H 0.000000 22 H 1.748562 0.000000 23 H 4.921655 4.215842 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 0.175881 0.561485 1.179052 2 6 0 0.416470 -0.790864 1.023718 3 6 0 1.643447 -0.951304 0.210447 4 8 0 1.954647 0.305854 -0.273978 5 6 0 1.054158 1.272911 0.224091 6 8 0 2.273356 -1.929672 -0.059970 7 8 0 1.250080 2.444347 0.066244 8 1 0 -0.292122 1.083670 1.981154 9 1 0 0.108089 -1.570468 1.679797 10 6 0 -0.634246 0.798911 -1.199865 11 6 0 -0.936745 -1.436244 -0.439561 12 6 0 -2.200957 -1.162868 0.364176 13 6 0 -1.439569 1.203963 -0.144589 14 6 0 -2.578720 0.338563 0.332565 15 6 0 -0.512375 -0.561889 -1.430579 16 1 0 -0.256354 1.508019 -1.904986 17 1 0 -0.633813 -2.465928 -0.500871 18 1 0 -2.079913 -1.503034 1.382264 19 1 0 -3.006861 -1.746682 -0.067445 20 1 0 -1.425364 2.242309 0.129376 21 1 0 -2.933289 0.666424 1.300105 22 1 0 -3.383254 0.495265 -0.380879 23 1 0 0.154143 -0.909787 -2.193605 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2902532 0.9500174 0.6950914 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 838.8804909690 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=46074925. SCF Done: E(RHF) = -605.578892874 A.U. after 15 cycles Convg = 0.4774D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012951448 0.008699819 0.014689277 2 6 0.010198510 -0.007147922 0.000686517 3 6 0.001442685 -0.004671275 -0.001248353 4 8 0.010472894 0.004441182 0.009338040 5 6 -0.051877788 0.010868353 -0.054541596 6 8 -0.000045069 0.002341836 -0.000601105 7 8 0.006424489 -0.001695594 0.008155933 8 1 -0.002783907 -0.001266330 -0.003031029 9 1 -0.004551920 0.001263165 -0.005811675 10 6 0.052525539 -0.019673279 0.050004792 11 6 -0.008793142 -0.000482313 -0.007769480 12 6 -0.000544384 -0.000408334 0.002150692 13 6 -0.019996924 -0.002124235 -0.014826771 14 6 0.000753783 0.001303377 0.000604887 15 6 -0.002457393 0.008597900 0.004208318 16 1 -0.009604861 0.001356775 -0.006898083 17 1 0.001796097 -0.000328889 0.002069374 18 1 0.000131371 -0.001049680 -0.000816217 19 1 -0.000393674 0.000918465 0.000996477 20 1 0.003293919 0.000161115 0.002222465 21 1 -0.000196452 0.000502732 0.000024215 22 1 0.000820241 -0.001019529 -0.000581162 23 1 0.000434535 -0.000587337 0.000974483 ------------------------------------------------------------------- Cartesian Forces: Max 0.054541596 RMS 0.013997357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.038008632 RMS 0.004757904 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.10985 -0.00606 0.00513 0.00999 0.01358 Eigenvalues --- 0.01416 0.01617 0.01761 0.02038 0.02284 Eigenvalues --- 0.02458 0.03054 0.03465 0.03694 0.04227 Eigenvalues --- 0.05046 0.05430 0.05463 0.05978 0.07309 Eigenvalues --- 0.08946 0.09235 0.09400 0.09647 0.10928 Eigenvalues --- 0.11336 0.11930 0.13719 0.13984 0.14525 Eigenvalues --- 0.15011 0.15136 0.15326 0.16294 0.18806 Eigenvalues --- 0.20250 0.21729 0.24569 0.25081 0.26978 Eigenvalues --- 0.28751 0.29980 0.30842 0.31940 0.33667 Eigenvalues --- 0.34918 0.35437 0.35865 0.35894 0.36711 Eigenvalues --- 0.36818 0.37433 0.37508 0.37621 0.37834 Eigenvalues --- 0.38807 0.41184 0.44412 0.47629 0.51027 Eigenvalues --- 0.53194 0.93081 1.04997 Eigenvectors required to have negative eigenvalues: R7 R4 A15 D3 D8 1 0.53433 0.51210 -0.19963 -0.19583 0.18004 R12 D33 D31 A13 D19 1 0.17222 0.15321 0.12557 0.12354 -0.11689 RFO step: Lambda0=1.132268947D-03 Lambda=-5.14691777D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.427 Iteration 1 RMS(Cart)= 0.05361246 RMS(Int)= 0.00368878 Iteration 2 RMS(Cart)= 0.00630985 RMS(Int)= 0.00058189 Iteration 3 RMS(Cart)= 0.00002096 RMS(Int)= 0.00058168 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00058168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61224 0.00196 0.00000 0.02499 0.02515 2.63739 R2 2.79619 0.00210 0.00000 0.00018 0.00053 2.79672 R3 2.01331 0.00017 0.00000 0.00042 0.00042 2.01373 R4 4.12916 -0.00342 0.00000 -0.08779 -0.08785 4.04131 R5 2.79821 0.00189 0.00000 0.00369 0.00348 2.80169 R6 2.01176 0.00104 0.00000 0.00228 0.00228 2.01403 R7 3.95892 0.00222 0.00000 -0.06796 -0.06734 3.89157 R8 2.61299 0.00733 0.00000 0.01432 0.01411 2.62710 R9 2.25750 -0.00201 0.00000 -0.00255 -0.00255 2.25496 R10 2.66857 -0.00623 0.00000 -0.02594 -0.02581 2.64275 R11 2.26418 -0.00174 0.00000 -0.00839 -0.00839 2.25579 R12 4.26887 0.03801 0.00000 0.24409 0.24353 4.51240 R13 2.62272 -0.00205 0.00000 0.00719 0.00763 2.63035 R14 2.61838 -0.00760 0.00000 -0.03582 -0.03554 2.58285 R15 2.02018 0.00036 0.00000 0.00103 0.00103 2.02121 R16 2.87770 -0.00072 0.00000 0.00350 0.00326 2.88096 R17 2.62305 0.00027 0.00000 0.02085 0.02094 2.64399 R18 2.03159 -0.00013 0.00000 -0.00053 -0.00053 2.03105 R19 2.92633 0.00151 0.00000 0.00364 0.00323 2.92956 R20 2.04131 0.00109 0.00000 0.00191 0.00191 2.04323 R21 2.04982 -0.00033 0.00000 -0.00074 -0.00074 2.04909 R22 2.84983 0.00058 0.00000 0.00542 0.00523 2.85506 R23 2.02952 -0.00039 0.00000 -0.00121 -0.00121 2.02831 R24 2.04348 0.00006 0.00000 0.00020 0.00020 2.04368 R25 2.05349 0.00001 0.00000 -0.00095 -0.00095 2.05254 R26 2.02429 0.00055 0.00000 0.00170 0.00170 2.02599 A1 1.86977 0.00363 0.00000 0.00696 0.00675 1.87652 A2 2.26601 -0.00182 0.00000 -0.01526 -0.01616 2.24985 A3 2.10711 -0.00254 0.00000 -0.00913 -0.00987 2.09724 A4 1.88802 -0.00440 0.00000 -0.01352 -0.01414 1.87388 A5 2.21025 0.00100 0.00000 -0.00626 -0.00643 2.20382 A6 2.09343 0.00275 0.00000 0.00155 0.00119 2.09462 A7 1.85500 0.00196 0.00000 0.00716 0.00675 1.86175 A8 2.27836 0.00008 0.00000 0.00228 0.00248 2.28083 A9 2.14912 -0.00200 0.00000 -0.00934 -0.00914 2.13999 A10 1.93429 -0.00092 0.00000 0.00053 0.00054 1.93482 A11 1.85133 0.00092 0.00000 0.01143 0.00945 1.86078 A12 2.28123 -0.00233 0.00000 -0.00313 -0.00486 2.27636 A13 1.43266 -0.00073 0.00000 -0.02808 -0.02860 1.40406 A14 2.11625 0.00410 0.00000 0.02077 0.01841 2.13467 A15 1.68161 -0.00978 0.00000 -0.05802 -0.05813 1.62348 A16 1.81762 -0.00031 0.00000 -0.02064 -0.02009 1.79752 A17 1.46376 -0.01225 0.00000 -0.07541 -0.07506 1.38870 A18 1.81862 -0.00045 0.00000 -0.02288 -0.02331 1.79531 A19 1.58318 0.00350 0.00000 -0.00116 -0.00036 1.58282 A20 2.05361 0.00421 0.00000 0.01408 0.01189 2.06549 A21 2.10952 0.00130 0.00000 0.01177 0.00952 2.11904 A22 2.10660 -0.00385 0.00000 -0.00813 -0.00952 2.09708 A23 2.11479 -0.00155 0.00000 -0.01427 -0.01465 2.10014 A24 2.02191 0.00105 0.00000 0.00265 0.00225 2.02416 A25 2.06742 -0.00014 0.00000 -0.00415 -0.00431 2.06311 A26 1.94529 0.00079 0.00000 0.00182 0.00137 1.94666 A27 1.92611 -0.00086 0.00000 -0.00592 -0.00585 1.92026 A28 1.88615 0.00011 0.00000 0.00575 0.00595 1.89210 A29 1.93040 -0.00012 0.00000 -0.00237 -0.00219 1.92820 A30 1.90972 -0.00024 0.00000 -0.00016 -0.00012 1.90960 A31 1.86376 0.00031 0.00000 0.00110 0.00105 1.86481 A32 2.10762 -0.00306 0.00000 -0.02090 -0.02024 2.08737 A33 2.05834 0.00206 0.00000 0.01097 0.01021 2.06854 A34 2.07612 0.00053 0.00000 0.00051 0.00005 2.07617 A35 1.95905 -0.00163 0.00000 -0.00661 -0.00708 1.95197 A36 1.93445 0.00025 0.00000 -0.00053 -0.00059 1.93386 A37 1.91116 0.00022 0.00000 -0.00042 -0.00009 1.91107 A38 1.93563 0.00058 0.00000 0.00255 0.00277 1.93840 A39 1.84292 0.00097 0.00000 0.00600 0.00606 1.84898 A40 1.87649 -0.00032 0.00000 -0.00048 -0.00055 1.87594 A41 2.06334 -0.00059 0.00000 -0.00562 -0.00512 2.05822 A42 2.08552 0.00149 0.00000 0.00815 0.00776 2.09328 A43 2.08772 -0.00152 0.00000 -0.00635 -0.00657 2.08115 D1 0.21997 -0.00491 0.00000 -0.04987 -0.04931 0.17065 D2 2.90803 -0.00593 0.00000 -0.09214 -0.09178 2.81625 D3 -2.61508 -0.00194 0.00000 0.01533 0.01551 -2.59956 D4 0.07299 -0.00296 0.00000 -0.02693 -0.02696 0.04603 D5 -0.18786 0.00604 0.00000 0.07222 0.07273 -0.11514 D6 -3.04598 -0.00564 0.00000 -0.04892 -0.04853 -3.09451 D7 1.45914 -0.00452 0.00000 0.00230 0.00203 1.46117 D8 2.68077 0.00341 0.00000 0.01251 0.01297 2.69373 D9 -0.17735 -0.00827 0.00000 -0.10863 -0.10829 -0.28564 D10 -1.95541 -0.00715 0.00000 -0.05741 -0.05774 -2.01315 D11 -0.17296 0.00151 0.00000 0.00678 0.00642 -0.16654 D12 3.00874 0.00046 0.00000 0.00416 0.00408 3.01282 D13 -2.89677 0.00281 0.00000 0.04773 0.04771 -2.84906 D14 0.28493 0.00176 0.00000 0.04512 0.04537 0.33030 D15 0.05111 0.00317 0.00000 0.04328 0.04371 0.09483 D16 -3.12688 0.00417 0.00000 0.04594 0.04611 -3.08076 D17 0.07986 -0.00593 0.00000 -0.07105 -0.07149 0.00837 D18 2.97081 0.00318 0.00000 0.03149 0.03316 3.00398 D19 -1.37857 -0.00252 0.00000 -0.02656 -0.02549 -1.40405 D20 0.76631 -0.00532 0.00000 -0.04640 -0.04599 0.72033 D21 -1.27626 -0.00685 0.00000 -0.04344 -0.04447 -1.32073 D22 2.87777 -0.00381 0.00000 -0.03063 -0.03067 2.84710 D23 2.60613 -0.00333 0.00000 -0.03040 -0.02966 2.57647 D24 0.56356 -0.00486 0.00000 -0.02745 -0.02815 0.53541 D25 -1.56559 -0.00182 0.00000 -0.01464 -0.01435 -1.57994 D26 -1.50417 -0.00275 0.00000 -0.03658 -0.03564 -1.53981 D27 2.73644 -0.00427 0.00000 -0.03362 -0.03413 2.70231 D28 0.60728 -0.00123 0.00000 -0.02082 -0.02032 0.58696 D29 -2.25521 0.00198 0.00000 0.00590 0.00647 -2.24873 D30 1.19364 0.00356 0.00000 0.03990 0.04049 1.23414 D31 -0.46032 -0.00478 0.00000 -0.05851 -0.05907 -0.51939 D32 2.98853 -0.00319 0.00000 -0.02450 -0.02505 2.96348 D33 2.50691 0.00545 0.00000 0.05440 0.05503 2.56194 D34 -0.32742 0.00704 0.00000 0.08841 0.08905 -0.23838 D35 1.32801 -0.01007 0.00000 -0.06381 -0.06424 1.26378 D36 -1.48934 -0.00770 0.00000 -0.04970 -0.04994 -1.53928 D37 -0.25099 0.00327 0.00000 0.03193 0.03196 -0.21903 D38 -3.06834 0.00564 0.00000 0.04604 0.04625 -3.02209 D39 3.06466 -0.00748 0.00000 -0.08286 -0.08262 2.98204 D40 0.24730 -0.00511 0.00000 -0.06875 -0.06833 0.17898 D41 -0.37822 -0.00172 0.00000 -0.04059 -0.04059 -0.41881 D42 -2.53035 -0.00150 0.00000 -0.03460 -0.03458 -2.56493 D43 1.72079 -0.00146 0.00000 -0.03598 -0.03604 1.68476 D44 -3.09653 -0.00007 0.00000 0.00019 0.00034 -3.09620 D45 1.03452 0.00015 0.00000 0.00618 0.00634 1.04086 D46 -0.99752 0.00018 0.00000 0.00480 0.00489 -0.99263 D47 0.68901 -0.00015 0.00000 0.01895 0.01931 0.70832 D48 -2.77724 -0.00194 0.00000 0.00758 0.00785 -2.76939 D49 -2.88652 -0.00157 0.00000 -0.02136 -0.02106 -2.90758 D50 -0.06959 -0.00337 0.00000 -0.03273 -0.03251 -0.10211 D51 -0.27282 0.00072 0.00000 0.01537 0.01543 -0.25740 D52 -2.44784 0.00098 0.00000 0.01735 0.01749 -2.43035 D53 1.76800 0.00107 0.00000 0.01852 0.01859 1.78659 D54 1.87686 0.00008 0.00000 0.00734 0.00732 1.88418 D55 -0.29815 0.00034 0.00000 0.00933 0.00938 -0.28877 D56 -2.36549 0.00043 0.00000 0.01050 0.01047 -2.35502 D57 -2.35791 0.00024 0.00000 0.00719 0.00723 -2.35067 D58 1.75026 0.00050 0.00000 0.00917 0.00930 1.75956 D59 -0.31708 0.00060 0.00000 0.01035 0.01039 -0.30669 D60 0.71112 0.00160 0.00000 0.03001 0.03028 0.74140 D61 2.88548 0.00116 0.00000 0.02632 0.02633 2.91182 D62 -1.37015 0.00162 0.00000 0.03041 0.03052 -1.33963 D63 -2.74080 0.00025 0.00000 -0.00258 -0.00215 -2.74296 D64 -0.56644 -0.00019 0.00000 -0.00627 -0.00610 -0.57254 D65 1.46111 0.00027 0.00000 -0.00218 -0.00192 1.45920 Item Value Threshold Converged? Maximum Force 0.038009 0.000450 NO RMS Force 0.004758 0.000300 NO Maximum Displacement 0.198121 0.001800 NO RMS Displacement 0.056098 0.001200 NO Predicted change in Energy=-2.197640D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.093821 0.612703 -1.217271 2 6 0 -0.294414 -0.764642 -1.114710 3 6 0 -1.574281 -0.973113 -0.395988 4 8 0 -1.967048 0.269636 0.087711 5 6 0 -1.107732 1.275064 -0.366656 6 8 0 -2.195637 -1.970203 -0.187125 7 8 0 -1.331895 2.434087 -0.189562 8 1 0 0.403166 1.161417 -1.983731 9 1 0 0.063990 -1.506093 -1.791234 10 6 0 0.542152 0.788278 1.289485 11 6 0 0.819401 -1.424387 0.486853 12 6 0 2.128586 -1.158039 -0.247530 13 6 0 1.354638 1.206750 0.239630 14 6 0 2.514603 0.342521 -0.196495 15 6 0 0.383359 -0.554081 1.491856 16 1 0 0.093625 1.489619 1.961004 17 1 0 0.506114 -2.451460 0.533102 18 1 0 2.053335 -1.494621 -1.272275 19 1 0 2.909567 -1.747180 0.220181 20 1 0 1.351846 2.246282 -0.027606 21 1 0 2.907133 0.670737 -1.149266 22 1 0 3.293228 0.491474 0.545998 23 1 0 -0.320399 -0.905779 2.220172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395649 0.000000 3 C 2.319716 1.482593 0.000000 4 O 2.308605 2.305049 1.390200 0.000000 5 C 1.479961 2.319800 2.296263 1.398484 0.000000 6 O 3.485719 2.434839 1.193271 2.268186 3.427466 7 O 2.430319 3.487712 3.422042 2.272696 1.193711 8 H 1.065619 2.225201 3.314731 3.271706 2.216001 9 H 2.200826 1.065780 2.216914 3.287668 3.337242 10 C 2.592126 2.981872 3.228406 2.830077 2.387861 11 C 2.808514 2.059333 2.590901 3.285320 3.424814 12 C 3.002501 2.603400 3.710452 4.350271 4.050671 13 C 2.138571 2.905167 3.705992 3.454687 2.536832 14 C 2.814046 3.155868 4.299961 4.491245 3.744316 15 C 2.988052 2.701463 2.751708 2.859117 3.003863 16 H 3.302355 3.833052 3.795045 3.040388 2.628173 17 H 3.579501 2.490278 2.716020 3.703953 4.159453 18 H 3.009006 2.463660 3.768215 4.596264 4.299261 19 H 4.081134 3.607327 4.591703 5.278870 5.061327 20 H 2.484720 3.599671 4.366054 3.864646 2.666036 21 H 3.002285 3.508762 4.832468 5.044665 4.134832 22 H 3.820460 4.148126 5.169622 5.284860 4.562390 23 H 3.764723 3.337968 2.901904 2.939463 3.473852 6 7 8 9 10 6 O 0.000000 7 O 4.488187 0.000000 8 H 4.448440 2.801636 0.000000 9 H 2.809711 4.476479 2.695868 0.000000 10 C 4.157534 2.899710 3.297347 3.870866 0.000000 11 C 3.137294 4.469164 3.600475 2.401458 2.370015 12 C 4.400246 4.988151 3.372142 2.601292 2.944034 13 C 4.783263 2.984631 2.418820 3.626251 1.391923 14 C 5.247394 4.378383 2.884956 3.459201 2.509462 15 C 3.387566 3.833850 3.875956 3.433221 1.366783 16 H 4.671782 2.747555 3.970449 4.801506 1.069576 17 H 2.837216 5.269639 4.404308 2.547888 3.327058 18 H 4.411065 5.297810 3.206831 2.055953 3.749389 19 H 5.126280 5.969998 4.427099 3.493025 3.629961 20 H 5.512607 2.695175 2.429681 4.341575 2.125114 21 H 5.825680 4.690394 2.684577 3.637881 3.399186 22 H 6.060113 5.070163 3.898822 4.458801 2.865186 23 H 3.231810 4.240831 4.740216 4.074250 2.116601 11 12 13 14 15 11 C 0.000000 12 C 1.524541 0.000000 13 C 2.696383 2.535458 0.000000 14 C 2.542172 1.550256 1.510833 0.000000 15 C 1.399141 2.536936 2.368961 2.862975 0.000000 16 H 3.345340 4.003596 2.152509 3.439734 2.116779 17 H 1.074787 2.216921 3.766779 3.517481 2.129396 18 H 2.149898 1.081228 3.173554 2.178340 3.363608 19 H 2.131691 1.084330 3.338246 2.167133 3.069588 20 H 3.744593 3.498727 1.073336 2.237148 3.329980 21 H 3.380098 2.182587 2.150950 1.081471 3.852940 22 H 3.129512 2.169555 2.088926 1.086158 3.233446 23 H 2.138339 3.485787 3.345306 3.928838 1.072106 16 17 18 19 20 16 H 0.000000 17 H 4.212025 0.000000 18 H 4.816664 2.562971 0.000000 19 H 4.629996 2.523989 1.739064 0.000000 20 H 2.471888 4.806084 4.004453 4.293673 0.000000 21 H 4.273193 4.282917 2.330854 2.778797 2.481810 22 H 3.638131 4.053275 2.964461 2.294542 2.679055 23 H 2.444691 2.432789 4.263630 3.891093 4.217155 21 22 23 21 H 0.000000 22 H 1.747891 0.000000 23 H 4.924986 4.220602 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 0.178306 0.601690 1.177207 2 6 0 0.341891 -0.778316 1.048134 3 6 0 1.551441 -1.005126 0.221318 4 8 0 1.926297 0.234009 -0.285323 5 6 0 1.129069 1.251802 0.247859 6 8 0 2.132709 -2.012146 -0.046889 7 8 0 1.360422 2.407794 0.060496 8 1 0 -0.240507 1.153147 1.987165 9 1 0 0.027706 -1.518618 1.747511 10 6 0 -0.665324 0.811466 -1.264800 11 6 0 -0.917293 -1.402390 -0.457136 12 6 0 -2.153559 -1.117288 0.388197 13 6 0 -1.376878 1.236313 -0.146478 14 6 0 -2.512485 0.390828 0.380940 15 6 0 -0.551186 -0.531880 -1.489499 16 1 0 -0.261737 1.509885 -1.967169 17 1 0 -0.629655 -2.434871 -0.537240 18 1 0 -1.997997 -1.464230 1.400366 19 1 0 -2.983160 -1.687134 -0.015300 20 1 0 -1.330571 2.273214 0.126907 21 1 0 -2.815769 0.718189 1.366045 22 1 0 -3.348417 0.561274 -0.291298 23 1 0 0.080790 -0.890689 -2.277709 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2643611 0.9726432 0.7124677 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 840.7771762736 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=46074925. SCF Done: E(RHF) = -605.595407879 A.U. after 15 cycles Convg = 0.3153D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.020316303 0.012514096 0.023872437 2 6 -0.000657400 -0.008149868 0.018414094 3 6 -0.004448873 -0.003078077 -0.007305605 4 8 0.007222997 0.001632100 0.005106931 5 6 -0.033834039 0.002936304 -0.041571417 6 8 -0.000940446 0.000417644 0.000744133 7 8 0.002253989 0.003054136 0.006946870 8 1 -0.002655155 -0.002081506 -0.003805228 9 1 -0.004794647 0.001595780 -0.003001034 10 6 0.035942623 -0.009311736 0.040799552 11 6 -0.004633309 0.003182784 -0.022564050 12 6 0.007740469 -0.003693128 0.004905586 13 6 -0.022751732 -0.004560201 -0.028527827 14 6 0.002551620 0.001357461 0.003265892 15 6 -0.006719978 0.001580412 -0.000275292 16 1 -0.006214077 0.002355002 -0.005776759 17 1 0.001087218 -0.000085505 0.000481373 18 1 0.002628401 -0.001190862 0.001783300 19 1 0.001033283 0.001370143 0.001169121 20 1 0.004589909 0.000909432 0.004389179 21 1 -0.000665421 0.000735888 0.000155546 22 1 0.001150118 -0.001431422 -0.000698557 23 1 0.001798146 -0.000058876 0.001491753 ------------------------------------------------------------------- Cartesian Forces: Max 0.041571417 RMS 0.012015562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.026783894 RMS 0.004807343 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.12907 0.00490 0.00956 0.01302 0.01349 Eigenvalues --- 0.01596 0.01767 0.02042 0.02099 0.02306 Eigenvalues --- 0.02566 0.03421 0.03587 0.03787 0.04218 Eigenvalues --- 0.05134 0.05442 0.05523 0.06016 0.07297 Eigenvalues --- 0.08894 0.09240 0.09386 0.09834 0.10853 Eigenvalues --- 0.11662 0.11908 0.13500 0.14303 0.14436 Eigenvalues --- 0.14679 0.15033 0.15244 0.16516 0.19009 Eigenvalues --- 0.20661 0.21964 0.24919 0.26487 0.26970 Eigenvalues --- 0.29062 0.30855 0.31622 0.31919 0.34634 Eigenvalues --- 0.34918 0.35452 0.35893 0.36016 0.36711 Eigenvalues --- 0.36818 0.37435 0.37509 0.37621 0.37866 Eigenvalues --- 0.38802 0.41593 0.44407 0.48070 0.51281 Eigenvalues --- 0.54232 0.93114 1.05003 Eigenvectors required to have negative eigenvalues: R7 R4 D3 D31 A13 1 0.53386 0.52579 -0.18525 0.15927 0.15084 D8 A15 D9 D41 D14 1 0.14869 -0.14861 0.13838 0.13102 -0.12680 RFO step: Lambda0=5.863089769D-03 Lambda=-2.49992224D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.561 Iteration 1 RMS(Cart)= 0.04170012 RMS(Int)= 0.00277783 Iteration 2 RMS(Cart)= 0.00449722 RMS(Int)= 0.00056740 Iteration 3 RMS(Cart)= 0.00001168 RMS(Int)= 0.00056735 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00056735 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63739 0.01091 0.00000 -0.00579 -0.00583 2.63156 R2 2.79672 -0.00575 0.00000 -0.01446 -0.01382 2.78290 R3 2.01373 0.00043 0.00000 0.00058 0.00058 2.01431 R4 4.04131 -0.00810 0.00000 0.08972 0.08951 4.13083 R5 2.80169 -0.00439 0.00000 -0.00749 -0.00817 2.79352 R6 2.01403 -0.00082 0.00000 0.00014 0.00014 2.01417 R7 3.89157 -0.00541 0.00000 0.11088 0.11139 4.00296 R8 2.62710 -0.00465 0.00000 0.00156 0.00136 2.62846 R9 2.25496 0.00027 0.00000 -0.00263 -0.00263 2.25232 R10 2.64275 -0.00099 0.00000 -0.02252 -0.02197 2.62078 R11 2.25579 0.00357 0.00000 -0.00312 -0.00312 2.25266 R12 4.51240 0.02678 0.00000 0.23174 0.23142 4.74382 R13 2.63035 0.00781 0.00000 -0.00878 -0.00864 2.62171 R14 2.58285 0.00036 0.00000 0.01894 0.01888 2.60172 R15 2.02121 0.00052 0.00000 0.00082 0.00082 2.02203 R16 2.88096 0.00222 0.00000 0.00089 0.00087 2.88184 R17 2.64399 0.01275 0.00000 0.00487 0.00487 2.64886 R18 2.03105 -0.00021 0.00000 0.00003 0.00003 2.03109 R19 2.92956 -0.00262 0.00000 0.00776 0.00769 2.93725 R20 2.04323 -0.00150 0.00000 -0.00044 -0.00044 2.04278 R21 2.04909 0.00050 0.00000 -0.00026 -0.00026 2.04882 R22 2.85506 0.00316 0.00000 0.00697 0.00686 2.86192 R23 2.02831 -0.00022 0.00000 -0.00024 -0.00024 2.02807 R24 2.04368 -0.00016 0.00000 0.00008 0.00008 2.04376 R25 2.05254 0.00015 0.00000 -0.00041 -0.00041 2.05213 R26 2.02599 -0.00015 0.00000 0.00088 0.00088 2.02687 A1 1.87652 -0.00640 0.00000 -0.00642 -0.00587 1.87065 A2 2.24985 0.00017 0.00000 -0.00141 -0.00160 2.24825 A3 2.09724 0.00447 0.00000 0.01020 0.00994 2.10718 A4 1.87388 0.00513 0.00000 0.01058 0.00985 1.88373 A5 2.20382 -0.00274 0.00000 -0.00248 -0.00217 2.20165 A6 2.09462 -0.00389 0.00000 -0.00064 -0.00041 2.09421 A7 1.86175 -0.00593 0.00000 -0.01135 -0.01200 1.84975 A8 2.28083 0.00420 0.00000 0.01218 0.01250 2.29333 A9 2.13999 0.00161 0.00000 -0.00066 -0.00033 2.13966 A10 1.93482 0.00587 0.00000 0.00184 0.00255 1.93738 A11 1.86078 0.00116 0.00000 0.01118 0.00800 1.86878 A12 2.27636 0.00532 0.00000 0.00764 0.00535 2.28172 A13 1.40406 -0.01640 0.00000 -0.04247 -0.04247 1.36159 A14 2.13467 -0.00508 0.00000 0.00107 -0.00216 2.13250 A15 1.62348 0.00670 0.00000 -0.07345 -0.07306 1.55042 A16 1.79752 0.00199 0.00000 -0.00988 -0.00965 1.78787 A17 1.38870 0.00229 0.00000 -0.01041 -0.01017 1.37853 A18 1.79531 0.00127 0.00000 -0.00593 -0.00658 1.78873 A19 1.58282 -0.00815 0.00000 -0.06236 -0.06209 1.52073 A20 2.06549 -0.00321 0.00000 0.00533 0.00470 2.07020 A21 2.11904 -0.00264 0.00000 -0.01162 -0.01321 2.10583 A22 2.09708 0.00609 0.00000 0.01104 0.00968 2.10676 A23 2.10014 -0.00031 0.00000 -0.01041 -0.01053 2.08961 A24 2.02416 -0.00106 0.00000 0.00291 0.00290 2.02706 A25 2.06311 -0.00058 0.00000 0.00504 0.00511 2.06822 A26 1.94666 -0.00208 0.00000 0.00335 0.00325 1.94991 A27 1.92026 0.00027 0.00000 -0.00210 -0.00214 1.91812 A28 1.89210 0.00229 0.00000 0.00165 0.00175 1.89385 A29 1.92820 -0.00053 0.00000 0.00170 0.00175 1.92996 A30 1.90960 0.00080 0.00000 -0.00346 -0.00346 1.90614 A31 1.86481 -0.00062 0.00000 -0.00136 -0.00137 1.86344 A32 2.08737 -0.00099 0.00000 -0.01696 -0.01683 2.07054 A33 2.06854 0.00048 0.00000 0.01396 0.01368 2.08222 A34 2.07617 -0.00160 0.00000 -0.00281 -0.00283 2.07334 A35 1.95197 0.00315 0.00000 0.01702 0.01671 1.96868 A36 1.93386 -0.00119 0.00000 0.00227 0.00211 1.93597 A37 1.91107 -0.00101 0.00000 -0.01052 -0.01026 1.90081 A38 1.93840 -0.00046 0.00000 0.00020 0.00025 1.93865 A39 1.84898 -0.00097 0.00000 -0.00717 -0.00710 1.84188 A40 1.87594 0.00037 0.00000 -0.00332 -0.00337 1.87257 A41 2.05822 -0.00020 0.00000 0.01708 0.01668 2.07490 A42 2.09328 -0.00050 0.00000 -0.00277 -0.00291 2.09036 A43 2.08115 0.00171 0.00000 -0.00360 -0.00371 2.07744 D1 0.17065 -0.00089 0.00000 -0.04687 -0.04658 0.12407 D2 2.81625 -0.00475 0.00000 -0.03095 -0.03075 2.78549 D3 -2.59956 0.00367 0.00000 -0.05599 -0.05603 -2.65559 D4 0.04603 -0.00019 0.00000 -0.04007 -0.04020 0.00583 D5 -0.11514 0.00563 0.00000 0.07483 0.07480 -0.04033 D6 -3.09451 -0.00364 0.00000 -0.06604 -0.06659 3.12209 D7 1.46117 0.00764 0.00000 -0.01729 -0.01781 1.44335 D8 2.69373 0.00073 0.00000 0.08047 0.08078 2.77451 D9 -0.28564 -0.00854 0.00000 -0.06040 -0.06062 -0.34625 D10 -2.01315 0.00275 0.00000 -0.01164 -0.01184 -2.02499 D11 -0.16654 -0.00343 0.00000 0.00290 0.00306 -0.16348 D12 3.01282 0.00014 0.00000 -0.00244 -0.00241 3.01041 D13 -2.84906 -0.00003 0.00000 -0.01093 -0.01076 -2.85983 D14 0.33030 0.00354 0.00000 -0.01626 -0.01623 0.31407 D15 0.09483 0.00696 0.00000 0.04556 0.04555 0.14038 D16 -3.08076 0.00383 0.00000 0.05073 0.05079 -3.02997 D17 0.00837 -0.00742 0.00000 -0.07429 -0.07474 -0.06636 D18 3.00398 0.00205 0.00000 0.05313 0.05260 3.05658 D19 -1.40405 0.00772 0.00000 -0.00845 -0.00763 -1.41169 D20 0.72033 0.00424 0.00000 0.01483 0.01394 0.73427 D21 -1.32073 0.00729 0.00000 0.01050 0.01003 -1.31070 D22 2.84710 0.00302 0.00000 0.01705 0.01637 2.86348 D23 2.57647 0.00425 0.00000 0.03767 0.03803 2.61450 D24 0.53541 0.00730 0.00000 0.03334 0.03413 0.56954 D25 -1.57994 0.00303 0.00000 0.03990 0.04047 -1.53947 D26 -1.53981 0.00146 0.00000 0.01351 0.01361 -1.52620 D27 2.70231 0.00451 0.00000 0.00918 0.00971 2.71202 D28 0.58696 0.00024 0.00000 0.01574 0.01605 0.60301 D29 -2.24873 -0.00916 0.00000 -0.01556 -0.01481 -2.26355 D30 1.23414 -0.00203 0.00000 0.00365 0.00444 1.23858 D31 -0.51939 -0.00621 0.00000 -0.02825 -0.02813 -0.54752 D32 2.96348 0.00092 0.00000 -0.00903 -0.00887 2.95460 D33 2.56194 -0.00150 0.00000 0.06282 0.06245 2.62439 D34 -0.23838 0.00564 0.00000 0.08203 0.08170 -0.15668 D35 1.26378 0.00766 0.00000 0.03819 0.03822 1.30200 D36 -1.53928 0.00404 0.00000 0.00414 0.00427 -1.53501 D37 -0.21903 0.00494 0.00000 0.05229 0.05255 -0.16649 D38 -3.02209 0.00133 0.00000 0.01825 0.01860 -3.00350 D39 2.98204 0.00059 0.00000 -0.03678 -0.03726 2.94478 D40 0.17898 -0.00302 0.00000 -0.07083 -0.07121 0.10777 D41 -0.41881 -0.00562 0.00000 -0.00120 -0.00120 -0.42001 D42 -2.56493 -0.00370 0.00000 -0.00419 -0.00417 -2.56910 D43 1.68476 -0.00441 0.00000 -0.00234 -0.00234 1.68242 D44 -3.09620 -0.00102 0.00000 0.00288 0.00292 -3.09328 D45 1.04086 0.00090 0.00000 -0.00011 -0.00004 1.04082 D46 -0.99263 0.00018 0.00000 0.00174 0.00179 -0.99084 D47 0.70832 0.00243 0.00000 -0.03731 -0.03709 0.67123 D48 -2.76939 0.00558 0.00000 -0.00338 -0.00328 -2.77267 D49 -2.90758 -0.00238 0.00000 -0.04215 -0.04202 -2.94960 D50 -0.10211 0.00077 0.00000 -0.00822 -0.00820 -0.11031 D51 -0.25740 0.00281 0.00000 0.02100 0.02112 -0.23628 D52 -2.43035 0.00197 0.00000 0.00650 0.00661 -2.42373 D53 1.78659 0.00287 0.00000 0.01577 0.01582 1.80241 D54 1.88418 0.00133 0.00000 0.02184 0.02189 1.90607 D55 -0.28877 0.00049 0.00000 0.00735 0.00738 -0.28139 D56 -2.35502 0.00139 0.00000 0.01661 0.01660 -2.33842 D57 -2.35067 0.00074 0.00000 0.01910 0.01917 -2.33151 D58 1.75956 -0.00010 0.00000 0.00460 0.00466 1.76422 D59 -0.30669 0.00080 0.00000 0.01387 0.01387 -0.29282 D60 0.74140 0.00432 0.00000 -0.01028 -0.01010 0.73130 D61 2.91182 0.00476 0.00000 0.00545 0.00548 2.91730 D62 -1.33963 0.00441 0.00000 -0.00249 -0.00241 -1.34204 D63 -2.74296 -0.00244 0.00000 -0.02632 -0.02602 -2.76897 D64 -0.57254 -0.00199 0.00000 -0.01059 -0.01043 -0.58297 D65 1.45920 -0.00234 0.00000 -0.01853 -0.01832 1.44088 Item Value Threshold Converged? Maximum Force 0.026784 0.000450 NO RMS Force 0.004807 0.000300 NO Maximum Displacement 0.133018 0.001800 NO RMS Displacement 0.042464 0.001200 NO Predicted change in Energy=-9.583018D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.138099 0.639634 -1.241084 2 6 0 -0.338406 -0.732210 -1.110112 3 6 0 -1.598214 -0.939072 -0.364884 4 8 0 -1.978362 0.315383 0.100404 5 6 0 -1.172615 1.309221 -0.434785 6 8 0 -2.218927 -1.927937 -0.125228 7 8 0 -1.376194 2.466946 -0.236712 8 1 0 0.384487 1.168645 -2.004792 9 1 0 0.017376 -1.485773 -1.774644 10 6 0 0.562968 0.761882 1.294344 11 6 0 0.855839 -1.467758 0.477290 12 6 0 2.172497 -1.174375 -0.234026 13 6 0 1.360752 1.201064 0.247731 14 6 0 2.526886 0.338293 -0.187427 15 6 0 0.391868 -0.592957 1.469390 16 1 0 0.068561 1.462307 1.934571 17 1 0 0.564993 -2.501222 0.527938 18 1 0 2.123725 -1.521871 -1.256482 19 1 0 2.959543 -1.740351 0.251463 20 1 0 1.365353 2.243445 -0.007612 21 1 0 2.924176 0.671310 -1.136598 22 1 0 3.299665 0.495849 0.559069 23 1 0 -0.318359 -0.951483 2.188731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392563 0.000000 3 C 2.322063 1.478267 0.000000 4 O 2.300282 2.291780 1.390921 0.000000 5 C 1.472647 2.306385 2.289289 1.386856 0.000000 6 O 3.488180 2.436416 1.191878 2.267435 3.416106 7 O 2.425018 3.474828 3.415652 2.259530 1.192059 8 H 1.065927 2.221773 3.326091 3.277646 2.215683 9 H 2.196865 1.065853 2.212790 3.277643 3.320135 10 C 2.633407 2.970891 3.212007 2.843098 2.510322 11 C 2.895137 2.118277 2.647856 3.369618 3.557824 12 C 3.105423 2.695862 3.780312 4.422765 4.171131 13 C 2.185939 2.910055 3.702831 3.457718 2.625924 14 C 2.881518 3.194874 4.321991 4.514491 3.832779 15 C 3.024370 2.684497 2.728513 2.883954 3.113161 16 H 3.286988 3.775132 3.719174 2.978170 2.679142 17 H 3.672704 2.574635 2.813700 3.818993 4.297162 18 H 3.128608 2.589802 3.871360 4.695078 4.422230 19 H 4.181795 3.707654 4.668520 5.350865 5.181269 20 H 2.520721 3.601780 4.363346 3.861285 2.737980 21 H 3.064221 3.551762 4.862190 5.068702 4.205137 22 H 3.883226 4.186867 5.186705 5.300991 4.653021 23 H 3.785205 3.306184 2.856419 2.953247 3.566984 6 7 8 9 10 6 O 0.000000 7 O 4.476340 0.000000 8 H 4.460869 2.812773 0.000000 9 H 2.813740 4.464444 2.689550 0.000000 10 C 4.121801 3.001953 3.328905 3.842956 0.000000 11 C 3.166856 4.579701 3.651510 2.403030 2.392623 12 C 4.456939 5.084529 3.438362 2.667400 2.945436 13 C 4.769051 3.054180 2.455199 3.621292 1.387350 14 C 5.259507 4.446080 2.929535 3.484841 2.496407 15 C 3.337848 3.924262 3.895284 3.385428 1.376773 16 H 4.579206 2.794832 3.962907 4.738363 1.070011 17 H 2.916418 5.388469 4.462649 2.575443 3.351900 18 H 4.505913 5.403704 3.289953 2.169447 3.762738 19 H 5.195540 6.061210 4.492644 3.581377 3.618334 20 H 5.501029 2.760166 2.471036 4.341257 2.129305 21 H 5.850681 4.746292 2.729675 3.675541 3.390131 22 H 6.066124 5.136355 3.940089 4.488481 2.846211 23 H 3.149608 4.322897 4.751271 4.013294 2.124213 11 12 13 14 15 11 C 0.000000 12 C 1.525003 0.000000 13 C 2.725847 2.556116 0.000000 14 C 2.548738 1.554326 1.514465 0.000000 15 C 1.401716 2.531860 2.376910 2.858422 0.000000 16 H 3.365822 4.010169 2.140896 3.436517 2.131908 17 H 1.074805 2.219275 3.797192 3.524716 2.134896 18 H 2.148587 1.080994 3.202991 2.183032 3.360444 19 H 2.133278 1.084190 3.347845 2.168081 3.064770 20 H 3.777269 3.519125 1.073210 2.238548 3.342811 21 H 3.385006 2.187741 2.154368 1.081511 3.847354 22 H 3.136036 2.165446 2.086538 1.085941 3.235656 23 H 2.138764 3.481925 3.349680 3.924929 1.072574 16 17 18 19 20 16 H 0.000000 17 H 4.234930 0.000000 18 H 4.828233 2.563772 0.000000 19 H 4.631160 2.527693 1.737879 0.000000 20 H 2.462503 4.841411 4.038862 4.298743 0.000000 21 H 4.267587 4.289684 2.337763 2.782817 2.485186 22 H 3.642263 4.057319 2.958083 2.282738 2.667730 23 H 2.457781 2.437260 4.261292 3.888439 4.226863 21 22 23 21 H 0.000000 22 H 1.745584 0.000000 23 H 4.919889 4.223821 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 0.265333 0.645636 1.173131 2 6 0 0.328687 -0.741355 1.066017 3 6 0 1.492967 -1.079777 0.220323 4 8 0 1.941432 0.123843 -0.313382 5 6 0 1.279653 1.199203 0.260220 6 8 0 1.998106 -2.126703 -0.043025 7 8 0 1.568176 2.328617 0.010854 8 1 0 -0.137012 1.237046 1.963417 9 1 0 -0.032647 -1.444288 1.781115 10 6 0 -0.645933 0.777291 -1.294072 11 6 0 -1.064219 -1.397573 -0.388729 12 6 0 -2.280128 -0.968503 0.425579 13 6 0 -1.304026 1.310816 -0.195435 14 6 0 -2.499518 0.569073 0.365120 15 6 0 -0.613962 -0.591027 -1.443034 16 1 0 -0.149710 1.415044 -1.995470 17 1 0 -0.873382 -2.454339 -0.433804 18 1 0 -2.171563 -1.296835 1.449767 19 1 0 -3.155244 -1.469712 0.027547 20 1 0 -1.191815 2.354440 0.028257 21 1 0 -2.778645 0.957807 1.334986 22 1 0 -3.318646 0.781172 -0.315549 23 1 0 -0.006163 -1.029096 -2.210557 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2603628 0.9494902 0.6975898 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 835.8563012578 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=46074925. SCF Done: E(RHF) = -605.601854473 A.U. after 16 cycles Convg = 0.3626D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016099868 -0.001572822 0.016633809 2 6 0.004143323 -0.008665619 0.003060882 3 6 -0.001904131 -0.000766104 -0.004932626 4 8 -0.001391869 -0.001970015 0.002287250 5 6 -0.013799168 0.006118666 -0.016779122 6 8 -0.001307797 -0.001153262 0.000668210 7 8 -0.001280321 0.006321576 0.000903845 8 1 -0.001377459 -0.002539924 -0.002419903 9 1 -0.003722093 0.001055830 -0.003142521 10 6 0.027013288 -0.005748781 0.025814332 11 6 -0.003068657 0.015365577 -0.005495855 12 6 -0.000113981 -0.000456906 0.000660381 13 6 -0.019497821 -0.006980918 -0.015289632 14 6 0.000911321 0.002072326 0.000131196 15 6 0.000038775 -0.002618896 -0.001811394 16 1 -0.005315888 0.000142784 -0.003816316 17 1 -0.001699437 0.001021323 -0.001588944 18 1 0.001398583 -0.001025212 0.000076438 19 1 -0.000062835 0.000816339 0.001438363 20 1 0.003688410 0.000654978 0.004038600 21 1 -0.000670554 0.000007789 -0.000326700 22 1 0.000890379 -0.000479626 -0.000830628 23 1 0.001028065 0.000400896 0.000720333 ------------------------------------------------------------------- Cartesian Forces: Max 0.027013288 RMS 0.007368966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016430988 RMS 0.003411785 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.12403 -0.00712 0.00522 0.01071 0.01349 Eigenvalues --- 0.01529 0.01742 0.01964 0.02274 0.02333 Eigenvalues --- 0.03048 0.03415 0.03651 0.04082 0.04752 Eigenvalues --- 0.05258 0.05440 0.05629 0.06275 0.07496 Eigenvalues --- 0.08958 0.09275 0.09531 0.09957 0.11376 Eigenvalues --- 0.11980 0.12031 0.13662 0.14322 0.14420 Eigenvalues --- 0.14730 0.15103 0.15340 0.16847 0.19010 Eigenvalues --- 0.20731 0.22176 0.24959 0.26928 0.27159 Eigenvalues --- 0.29103 0.31107 0.31486 0.32084 0.34917 Eigenvalues --- 0.34994 0.35458 0.35893 0.36083 0.36712 Eigenvalues --- 0.36818 0.37435 0.37509 0.37622 0.37864 Eigenvalues --- 0.39077 0.42208 0.44643 0.48067 0.51666 Eigenvalues --- 0.55106 0.93203 1.05013 Eigenvectors required to have negative eigenvalues: R4 R7 D3 D31 A13 1 0.52500 0.52183 -0.18053 0.16460 0.16412 D9 D8 D41 D29 A15 1 0.15898 0.13839 0.13451 0.13199 -0.13153 RFO step: Lambda0=2.755305623D-03 Lambda=-2.50185826D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.617 Iteration 1 RMS(Cart)= 0.08628768 RMS(Int)= 0.00385003 Iteration 2 RMS(Cart)= 0.00677568 RMS(Int)= 0.00133324 Iteration 3 RMS(Cart)= 0.00002979 RMS(Int)= 0.00133312 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00133312 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63156 0.00577 0.00000 -0.00421 -0.00471 2.62686 R2 2.78290 0.00741 0.00000 0.02854 0.02772 2.81062 R3 2.01431 -0.00020 0.00000 -0.00116 -0.00116 2.01315 R4 4.13083 -0.00717 0.00000 0.09394 0.09415 4.22497 R5 2.79352 0.00052 0.00000 -0.00230 -0.00164 2.79188 R6 2.01417 -0.00003 0.00000 0.00104 0.00104 2.01521 R7 4.00296 -0.00516 0.00000 0.06663 0.06826 4.07122 R8 2.62846 0.00207 0.00000 0.01069 0.01185 2.64031 R9 2.25232 0.00177 0.00000 -0.00110 -0.00110 2.25122 R10 2.62078 0.00445 0.00000 -0.00623 -0.00614 2.61464 R11 2.25266 0.00651 0.00000 0.00029 0.00029 2.25295 R12 4.74382 0.01643 0.00000 0.22960 0.22781 4.97163 R13 2.62171 -0.00062 0.00000 -0.02401 -0.02276 2.59895 R14 2.60172 -0.00795 0.00000 -0.00768 -0.00686 2.59487 R15 2.02203 0.00027 0.00000 0.00133 0.00133 2.02336 R16 2.88184 -0.00072 0.00000 -0.00473 -0.00573 2.87611 R17 2.64886 -0.00450 0.00000 -0.02105 -0.02081 2.62805 R18 2.03109 -0.00060 0.00000 -0.00150 -0.00150 2.02959 R19 2.93725 -0.00426 0.00000 -0.00395 -0.00508 2.93217 R20 2.04278 0.00019 0.00000 0.00254 0.00254 2.04533 R21 2.04882 0.00017 0.00000 -0.00034 -0.00034 2.04848 R22 2.86192 -0.00197 0.00000 -0.00555 -0.00553 2.85640 R23 2.02807 -0.00031 0.00000 -0.00086 -0.00086 2.02722 R24 2.04376 0.00004 0.00000 0.00054 0.00054 2.04430 R25 2.05213 -0.00001 0.00000 -0.00073 -0.00073 2.05141 R26 2.02687 -0.00033 0.00000 0.00032 0.00032 2.02719 A1 1.87065 0.00026 0.00000 0.01627 0.01121 1.88186 A2 2.24825 -0.00403 0.00000 -0.04120 -0.03937 2.20889 A3 2.10718 0.00199 0.00000 -0.00103 -0.00078 2.10640 A4 1.88373 0.00019 0.00000 0.00211 -0.00104 1.88269 A5 2.20165 -0.00029 0.00000 0.00870 0.00937 2.21102 A6 2.09421 -0.00111 0.00000 0.01052 0.01178 2.10600 A7 1.84975 0.00034 0.00000 0.00294 0.00079 1.85054 A8 2.29333 0.00045 0.00000 0.00640 0.00566 2.29899 A9 2.13966 -0.00078 0.00000 -0.00678 -0.00750 2.13216 A10 1.93738 0.00245 0.00000 0.01141 0.00934 1.94672 A11 1.86878 -0.00332 0.00000 -0.01815 -0.02113 1.84765 A12 2.28172 0.00402 0.00000 0.01870 0.01855 2.30027 A13 1.36159 -0.00508 0.00000 -0.01601 -0.01862 1.34297 A14 2.13250 -0.00070 0.00000 0.00115 0.00038 2.13288 A15 1.55042 0.00896 0.00000 -0.03608 -0.03669 1.51373 A16 1.78787 -0.00295 0.00000 -0.03001 -0.02758 1.76029 A17 1.37853 -0.00660 0.00000 -0.07537 -0.07471 1.30382 A18 1.78873 -0.00076 0.00000 -0.05673 -0.05750 1.73123 A19 1.52073 0.00155 0.00000 -0.03218 -0.03188 1.48885 A20 2.07020 0.00079 0.00000 0.01928 0.01444 2.08463 A21 2.10583 -0.00231 0.00000 -0.02552 -0.03063 2.07520 A22 2.10676 0.00136 0.00000 0.00129 -0.00384 2.10292 A23 2.08961 0.00659 0.00000 0.02822 0.02848 2.11809 A24 2.02706 -0.00225 0.00000 0.00097 -0.00001 2.02705 A25 2.06822 -0.00405 0.00000 -0.00500 -0.00586 2.06236 A26 1.94991 -0.00197 0.00000 0.00219 0.00131 1.95121 A27 1.91812 0.00090 0.00000 0.00055 0.00050 1.91861 A28 1.89385 0.00055 0.00000 -0.00457 -0.00396 1.88989 A29 1.92996 -0.00060 0.00000 -0.00141 -0.00098 1.92898 A30 1.90614 0.00149 0.00000 0.00268 0.00274 1.90888 A31 1.86344 -0.00026 0.00000 0.00042 0.00030 1.86374 A32 2.07054 0.00362 0.00000 0.00856 0.01057 2.08111 A33 2.08222 -0.00217 0.00000 -0.00215 -0.00333 2.07889 A34 2.07334 -0.00224 0.00000 -0.01227 -0.01328 2.06006 A35 1.96868 -0.00475 0.00000 -0.01541 -0.01524 1.95344 A36 1.93597 0.00091 0.00000 0.00313 0.00275 1.93871 A37 1.90081 0.00126 0.00000 0.00207 0.00242 1.90323 A38 1.93865 0.00169 0.00000 0.00740 0.00768 1.94634 A39 1.84188 0.00178 0.00000 0.00731 0.00690 1.84878 A40 1.87257 -0.00065 0.00000 -0.00391 -0.00392 1.86865 A41 2.07490 -0.00607 0.00000 -0.02257 -0.02098 2.05392 A42 2.09036 0.00250 0.00000 0.01033 0.00956 2.09992 A43 2.07744 0.00306 0.00000 0.01168 0.01067 2.08812 D1 0.12407 -0.00145 0.00000 -0.15644 -0.15657 -0.03250 D2 2.78549 -0.00435 0.00000 -0.10782 -0.10786 2.67764 D3 -2.65559 0.00333 0.00000 -0.07981 -0.08103 -2.73662 D4 0.00583 0.00044 0.00000 -0.03119 -0.03231 -0.02648 D5 -0.04033 0.00269 0.00000 0.16253 0.16237 0.12203 D6 3.12209 0.00277 0.00000 0.06741 0.06656 -3.09454 D7 1.44335 0.01144 0.00000 0.12292 0.12239 1.56574 D8 2.77451 -0.00310 0.00000 0.08291 0.08228 2.85679 D9 -0.34625 -0.00302 0.00000 -0.01221 -0.01353 -0.35978 D10 -2.02499 0.00566 0.00000 0.04331 0.04230 -1.98269 D11 -0.16348 -0.00020 0.00000 0.09632 0.09560 -0.06788 D12 3.01041 -0.00023 0.00000 0.00388 0.00385 3.01427 D13 -2.85983 0.00225 0.00000 0.05164 0.05087 -2.80895 D14 0.31407 0.00222 0.00000 -0.04080 -0.04088 0.27319 D15 0.14038 0.00216 0.00000 0.01005 0.01131 0.15169 D16 -3.02997 0.00222 0.00000 0.09263 0.09248 -2.93749 D17 -0.06636 -0.00288 0.00000 -0.10460 -0.10424 -0.17060 D18 3.05658 -0.00288 0.00000 -0.01916 -0.01954 3.03704 D19 -1.41169 -0.00071 0.00000 -0.07791 -0.07556 -1.48725 D20 0.73427 0.00575 0.00000 0.09391 0.09601 0.83028 D21 -1.31070 0.00584 0.00000 0.07932 0.07869 -1.23201 D22 2.86348 0.00415 0.00000 0.08952 0.09053 2.95401 D23 2.61450 0.00074 0.00000 0.08500 0.08528 2.69979 D24 0.56954 0.00083 0.00000 0.07041 0.06796 0.63750 D25 -1.53947 -0.00086 0.00000 0.08061 0.07980 -1.45967 D26 -1.52620 0.00191 0.00000 0.07366 0.07526 -1.45094 D27 2.71202 0.00200 0.00000 0.05907 0.05794 2.76996 D28 0.60301 0.00031 0.00000 0.06927 0.06978 0.67279 D29 -2.26355 0.00011 0.00000 0.06544 0.06733 -2.19621 D30 1.23858 0.00295 0.00000 0.08577 0.08808 1.32665 D31 -0.54752 -0.00431 0.00000 -0.04119 -0.04209 -0.58961 D32 2.95460 -0.00146 0.00000 -0.02086 -0.02134 2.93326 D33 2.62439 0.00175 0.00000 0.14433 0.14231 2.76670 D34 -0.15668 0.00460 0.00000 0.16466 0.16306 0.00638 D35 1.30200 -0.00520 0.00000 -0.04183 -0.04344 1.25856 D36 -1.53501 -0.00385 0.00000 -0.04180 -0.04250 -1.57752 D37 -0.16649 0.00267 0.00000 0.07155 0.07150 -0.09499 D38 -3.00350 0.00401 0.00000 0.07158 0.07243 -2.93107 D39 2.94478 -0.00346 0.00000 -0.11456 -0.11637 2.82841 D40 0.10777 -0.00211 0.00000 -0.11453 -0.11543 -0.00766 D41 -0.42001 -0.00307 0.00000 -0.00016 0.00020 -0.41981 D42 -2.56910 -0.00158 0.00000 -0.00027 0.00020 -2.56890 D43 1.68242 -0.00208 0.00000 0.00153 0.00181 1.68423 D44 -3.09328 -0.00252 0.00000 -0.05238 -0.05236 3.13755 D45 1.04082 -0.00103 0.00000 -0.05249 -0.05237 0.98846 D46 -0.99084 -0.00153 0.00000 -0.05069 -0.05075 -1.04159 D47 0.67123 0.00111 0.00000 -0.05395 -0.05339 0.61784 D48 -2.77267 -0.00031 0.00000 -0.05416 -0.05447 -2.82713 D49 -2.94960 0.00112 0.00000 0.00135 0.00199 -2.94761 D50 -0.11031 -0.00030 0.00000 0.00114 0.00092 -0.10939 D51 -0.23628 0.00060 0.00000 0.02225 0.02286 -0.21341 D52 -2.42373 0.00129 0.00000 0.02178 0.02218 -2.40155 D53 1.80241 0.00078 0.00000 0.02344 0.02386 1.82628 D54 1.90607 -0.00006 0.00000 0.02350 0.02372 1.92979 D55 -0.28139 0.00063 0.00000 0.02302 0.02304 -0.25835 D56 -2.33842 0.00012 0.00000 0.02469 0.02472 -2.31370 D57 -2.33151 0.00017 0.00000 0.02479 0.02516 -2.30635 D58 1.76422 0.00086 0.00000 0.02432 0.02448 1.78870 D59 -0.29282 0.00035 0.00000 0.02598 0.02616 -0.26666 D60 0.73130 0.00219 0.00000 -0.01197 -0.01125 0.72004 D61 2.91730 0.00107 0.00000 -0.01383 -0.01333 2.90397 D62 -1.34204 0.00214 0.00000 -0.01065 -0.01015 -1.35219 D63 -2.76897 -0.00064 0.00000 -0.03011 -0.02977 -2.79874 D64 -0.58297 -0.00176 0.00000 -0.03197 -0.03184 -0.61481 D65 1.44088 -0.00069 0.00000 -0.02879 -0.02867 1.41221 Item Value Threshold Converged? Maximum Force 0.016431 0.000450 NO RMS Force 0.003412 0.000300 NO Maximum Displacement 0.352919 0.001800 NO RMS Displacement 0.086883 0.001200 NO Predicted change in Energy=-1.398734D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.068532 0.514370 -1.222250 2 6 0 -0.399804 -0.833772 -1.151034 3 6 0 -1.638215 -0.954840 -0.354545 4 8 0 -1.938565 0.335203 0.090121 5 6 0 -1.122779 1.280658 -0.505680 6 8 0 -2.346808 -1.885073 -0.127062 7 8 0 -1.283098 2.450890 -0.343744 8 1 0 0.531216 0.981889 -1.968320 9 1 0 -0.122022 -1.595479 -1.843745 10 6 0 0.621157 0.752121 1.391905 11 6 0 0.869503 -1.419419 0.488264 12 6 0 2.159086 -1.108155 -0.257714 13 6 0 1.365136 1.228253 0.337744 14 6 0 2.515538 0.400352 -0.187529 15 6 0 0.410400 -0.599312 1.513305 16 1 0 0.057034 1.445058 1.981849 17 1 0 0.554665 -2.446222 0.480987 18 1 0 2.076740 -1.431071 -1.287473 19 1 0 2.958786 -1.687737 0.189099 20 1 0 1.368004 2.281602 0.134628 21 1 0 2.860547 0.763656 -1.146311 22 1 0 3.329145 0.539695 0.517497 23 1 0 -0.317623 -0.973698 2.206551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390072 0.000000 3 C 2.318490 1.477401 0.000000 4 O 2.291602 2.296683 1.397193 0.000000 5 C 1.487315 2.325938 2.299124 1.383608 0.000000 6 O 3.485298 2.438150 1.191296 2.267918 3.415179 7 O 2.448888 3.495845 3.424211 2.256991 1.192212 8 H 1.065313 2.198040 3.325901 3.279512 2.228066 9 H 2.200132 1.066401 2.219680 3.281342 3.326274 10 C 2.714038 3.166063 3.326945 2.901833 2.630873 11 C 2.746872 2.154396 2.686040 3.335035 3.499647 12 C 2.919795 2.724193 3.801628 4.358327 4.066762 13 C 2.235758 3.095710 3.776940 3.431224 2.627514 14 C 2.785869 3.309173 4.372425 4.463223 3.756795 15 C 2.992144 2.794656 2.795011 2.901104 3.156141 16 H 3.338892 3.900862 3.753947 2.965270 2.758040 17 H 3.471959 2.484854 2.780477 3.755701 4.204398 18 H 2.896755 2.551206 3.859798 4.597843 4.266333 19 H 4.000729 3.715554 4.686694 5.299635 5.094434 20 H 2.651012 3.805736 4.444233 3.837167 2.759689 21 H 2.940648 3.630659 4.880469 4.974315 4.067503 22 H 3.817273 4.309927 5.260110 5.288973 4.627693 23 H 3.746074 3.361504 2.881585 2.969840 3.617540 6 7 8 9 10 6 O 0.000000 7 O 4.469788 0.000000 8 H 4.460126 2.844107 0.000000 9 H 2.824986 4.468916 2.661779 0.000000 10 C 4.250984 3.086176 3.369272 4.066076 0.000000 11 C 3.307585 4.506131 3.451886 2.540155 2.365127 12 C 4.574250 4.952054 3.153476 2.820715 2.923542 13 C 4.866968 2.995398 2.464558 3.865747 1.375305 14 C 5.373010 4.319576 2.728907 3.699070 2.491391 15 C 3.456325 3.952252 3.825768 3.541978 1.373145 16 H 4.616896 2.866362 4.005397 4.890000 1.070715 17 H 3.017144 5.295211 4.213264 2.566330 3.326198 18 H 4.595699 5.220034 2.945262 2.273988 3.750216 19 H 5.318668 5.950272 4.204099 3.692200 3.586664 20 H 5.588335 2.699230 2.609953 4.600641 2.116091 21 H 5.930529 4.545400 2.479738 3.866218 3.384899 22 H 6.205755 5.066280 3.768716 4.695209 2.853580 23 H 3.223964 4.377665 4.687685 4.102411 2.126830 11 12 13 14 15 11 C 0.000000 12 C 1.521971 0.000000 13 C 2.697865 2.538450 0.000000 14 C 2.545131 1.551637 1.511540 0.000000 15 C 1.390704 2.540341 2.373491 2.885094 0.000000 16 H 3.331085 3.994141 2.112160 3.441199 2.126934 17 H 1.074012 2.215913 3.765521 3.520642 2.120747 18 H 2.147278 1.082340 3.196829 2.180948 3.363461 19 H 2.127580 1.084009 3.326381 2.167587 3.071231 20 H 3.751148 3.502884 1.072757 2.227042 3.334280 21 H 3.376671 2.187539 2.157434 1.081797 3.864512 22 H 3.144649 2.164578 2.088960 1.085557 3.287559 23 H 2.135520 3.496394 3.342560 3.955557 1.072741 16 17 18 19 20 16 H 0.000000 17 H 4.200272 0.000000 18 H 4.799979 2.544543 0.000000 19 H 4.631255 2.537774 1.739007 0.000000 20 H 2.414679 4.809761 4.038393 4.276588 0.000000 21 H 4.255511 4.274167 2.334760 2.793259 2.484481 22 H 3.697394 4.076122 2.951331 2.281768 2.650830 23 H 2.457893 2.430388 4.260325 3.913416 4.210841 21 22 23 21 H 0.000000 22 H 1.742986 0.000000 23 H 4.935671 4.294436 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 0.151381 0.542574 1.160480 2 6 0 0.506492 -0.799517 1.089855 3 6 0 1.654737 -0.916725 0.167626 4 8 0 1.873384 0.366030 -0.341178 5 6 0 1.103116 1.310444 0.313910 6 8 0 2.357680 -1.837509 -0.110250 7 8 0 1.215956 2.478668 0.104417 8 1 0 -0.376134 1.018476 1.954291 9 1 0 0.323802 -1.546550 1.828622 10 6 0 -0.821005 0.688746 -1.369165 11 6 0 -0.916715 -1.460377 -0.386345 12 6 0 -2.125979 -1.155693 0.486148 13 6 0 -1.458968 1.179106 -0.253811 14 6 0 -2.525302 0.341976 0.414694 15 6 0 -0.590986 -0.660731 -1.476540 16 1 0 -0.340967 1.376309 -2.034935 17 1 0 -0.577489 -2.479409 -0.385762 18 1 0 -1.925418 -1.446517 1.509210 19 1 0 -2.954416 -1.765405 0.144065 20 1 0 -1.466173 2.237624 -0.079757 21 1 0 -2.774177 0.725509 1.395127 22 1 0 -3.413190 0.442865 -0.201674 23 1 0 0.067383 -1.039219 -2.234214 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2583030 0.9303039 0.6991861 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 833.6330979365 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=46074925. SCF Done: E(RHF) = -605.599956561 A.U. after 16 cycles Convg = 0.5623D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012658042 0.011156414 -0.007422566 2 6 0.013450842 0.017338126 0.019987337 3 6 -0.009779451 0.006850589 -0.011136566 4 8 -0.005448257 -0.005951272 0.002290678 5 6 0.005866897 -0.002274586 -0.004943843 6 8 0.003191523 -0.002432658 0.003798518 7 8 -0.003170208 0.005222971 -0.004035436 8 1 -0.002009774 -0.000098560 -0.002120418 9 1 0.003249461 -0.000893402 0.003523789 10 6 0.005609219 0.009484127 0.008741204 11 6 -0.005282827 -0.009447249 0.001460803 12 6 0.000292896 -0.001594667 -0.000604501 13 6 -0.004561146 -0.009312292 -0.012352579 14 6 0.004730334 0.001134656 0.004055667 15 6 0.001018631 -0.015689082 -0.007371827 16 1 -0.001066597 -0.000839649 0.001588829 17 1 0.003294927 -0.001669433 0.002409740 18 1 0.001513350 -0.000829189 0.001384970 19 1 -0.000179982 0.000547837 0.001604529 20 1 -0.000641228 -0.000264205 -0.000686664 21 1 -0.001325132 0.000395896 0.000051508 22 1 0.001890162 -0.000982763 -0.000921159 23 1 0.002014400 0.000148391 0.000697987 ------------------------------------------------------------------- Cartesian Forces: Max 0.019987337 RMS 0.006260709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021534749 RMS 0.005889534 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12626 -0.00228 0.00827 0.01040 0.01414 Eigenvalues --- 0.01530 0.01809 0.02009 0.02268 0.02300 Eigenvalues --- 0.03410 0.03663 0.03868 0.04113 0.04769 Eigenvalues --- 0.05259 0.05448 0.05637 0.06286 0.07669 Eigenvalues --- 0.08972 0.09301 0.09431 0.09962 0.11752 Eigenvalues --- 0.12254 0.13531 0.14424 0.14567 0.14609 Eigenvalues --- 0.14990 0.15333 0.16385 0.16930 0.18935 Eigenvalues --- 0.20821 0.22777 0.25021 0.26918 0.27324 Eigenvalues --- 0.29050 0.31219 0.31706 0.32608 0.34918 Eigenvalues --- 0.35344 0.35498 0.35893 0.36217 0.36715 Eigenvalues --- 0.36818 0.37434 0.37512 0.37623 0.37868 Eigenvalues --- 0.39087 0.43062 0.45633 0.47984 0.53329 Eigenvalues --- 0.55161 0.93202 1.05013 Eigenvectors required to have negative eigenvalues: R7 R4 D3 D9 D31 1 -0.52581 -0.52405 0.18163 -0.16228 -0.15912 A13 D8 A15 D41 R1 1 -0.15840 -0.14905 0.14284 -0.13610 0.13010 RFO step: Lambda0=2.467483991D-05 Lambda=-2.26631842D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.513 Iteration 1 RMS(Cart)= 0.06251897 RMS(Int)= 0.00342337 Iteration 2 RMS(Cart)= 0.00563803 RMS(Int)= 0.00082707 Iteration 3 RMS(Cart)= 0.00001889 RMS(Int)= 0.00082697 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00082697 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62686 -0.01574 0.00000 -0.02015 -0.02011 2.60675 R2 2.81062 -0.01804 0.00000 -0.02511 -0.02468 2.78593 R3 2.01315 0.00031 0.00000 0.00010 0.00010 2.01325 R4 4.22497 -0.01104 0.00000 -0.02753 -0.02733 4.19764 R5 2.79188 0.00083 0.00000 0.00452 0.00415 2.79604 R6 2.01521 -0.00080 0.00000 -0.00072 -0.00072 2.01448 R7 4.07122 0.00207 0.00000 0.06769 0.06808 4.13929 R8 2.64031 -0.00594 0.00000 0.00254 0.00236 2.64267 R9 2.25122 0.00073 0.00000 -0.00023 -0.00023 2.25099 R10 2.61464 0.00469 0.00000 0.00264 0.00294 2.61758 R11 2.25295 0.00500 0.00000 0.00486 0.00486 2.25782 R12 4.97163 0.01817 0.00000 0.23916 0.23861 5.21024 R13 2.59895 0.00228 0.00000 -0.00197 -0.00166 2.59729 R14 2.59487 0.02153 0.00000 0.02672 0.02665 2.62152 R15 2.02336 0.00089 0.00000 0.00232 0.00232 2.02567 R16 2.87611 0.00089 0.00000 -0.00461 -0.00449 2.87162 R17 2.62805 -0.00072 0.00000 -0.01196 -0.01215 2.61590 R18 2.02959 0.00061 0.00000 0.00017 0.00017 2.02976 R19 2.93217 0.00574 0.00000 0.00757 0.00760 2.93977 R20 2.04533 -0.00119 0.00000 -0.00048 -0.00048 2.04484 R21 2.04848 0.00024 0.00000 0.00017 0.00017 2.04865 R22 2.85640 0.00572 0.00000 0.01135 0.01113 2.86753 R23 2.02722 -0.00013 0.00000 -0.00123 -0.00123 2.02598 R24 2.04430 -0.00034 0.00000 -0.00027 -0.00027 2.04403 R25 2.05141 0.00069 0.00000 0.00070 0.00070 2.05210 R26 2.02719 -0.00097 0.00000 -0.00098 -0.00098 2.02621 A1 1.88186 0.00146 0.00000 0.00636 0.00682 1.88868 A2 2.20889 0.00219 0.00000 -0.00795 -0.00866 2.20023 A3 2.10640 0.00020 0.00000 0.01636 0.01596 2.12236 A4 1.88269 0.00288 0.00000 -0.00300 -0.00316 1.87953 A5 2.21102 -0.00182 0.00000 0.00059 0.00055 2.21157 A6 2.10600 -0.00207 0.00000 -0.00370 -0.00371 2.10229 A7 1.85054 -0.00253 0.00000 -0.00116 -0.00208 1.84846 A8 2.29899 -0.00007 0.00000 0.00233 0.00172 2.30071 A9 2.13216 0.00311 0.00000 0.00241 0.00180 2.13396 A10 1.94672 -0.00610 0.00000 -0.01554 -0.01471 1.93201 A11 1.84765 0.00441 0.00000 0.00685 0.00542 1.85308 A12 2.30027 -0.00422 0.00000 -0.02055 -0.02019 2.28008 A13 1.34297 -0.00937 0.00000 -0.03736 -0.03748 1.30549 A14 2.13288 -0.00011 0.00000 0.01216 0.01293 2.14582 A15 1.51373 -0.00868 0.00000 -0.06403 -0.06325 1.45048 A16 1.76029 0.01658 0.00000 0.06521 0.06544 1.82573 A17 1.30382 0.00545 0.00000 -0.05226 -0.05168 1.25214 A18 1.73123 0.00683 0.00000 0.01089 0.00958 1.74081 A19 1.48885 -0.00760 0.00000 -0.07551 -0.07399 1.41487 A20 2.08463 -0.00516 0.00000 -0.01748 -0.01890 2.06574 A21 2.07520 0.00544 0.00000 0.01904 0.01276 2.08796 A22 2.10292 0.00053 0.00000 -0.02890 -0.03053 2.07238 A23 2.11809 -0.00827 0.00000 -0.00703 -0.00789 2.11020 A24 2.02705 0.00217 0.00000 0.00628 0.00647 2.03351 A25 2.06236 0.00468 0.00000 0.01058 0.01085 2.07322 A26 1.95121 0.00321 0.00000 0.00677 0.00622 1.95744 A27 1.91861 -0.00133 0.00000 0.00470 0.00457 1.92319 A28 1.88989 -0.00076 0.00000 -0.01146 -0.01117 1.87872 A29 1.92898 0.00084 0.00000 0.01095 0.01098 1.93995 A30 1.90888 -0.00251 0.00000 -0.01153 -0.01136 1.89752 A31 1.86374 0.00038 0.00000 -0.00039 -0.00040 1.86334 A32 2.08111 -0.00521 0.00000 -0.00062 -0.00090 2.08021 A33 2.07889 0.00319 0.00000 -0.00245 -0.00350 2.07539 A34 2.06006 0.00132 0.00000 -0.01603 -0.01609 2.04397 A35 1.95344 0.00609 0.00000 0.01071 0.00967 1.96311 A36 1.93871 -0.00089 0.00000 -0.00161 -0.00182 1.93690 A37 1.90323 -0.00297 0.00000 -0.00958 -0.00885 1.89438 A38 1.94634 -0.00237 0.00000 -0.00566 -0.00512 1.94121 A39 1.84878 -0.00090 0.00000 0.00908 0.00925 1.85803 A40 1.86865 0.00075 0.00000 -0.00332 -0.00348 1.86518 A41 2.05392 0.00951 0.00000 0.02868 0.02803 2.08195 A42 2.09992 -0.00461 0.00000 -0.01066 -0.01092 2.08901 A43 2.08812 -0.00358 0.00000 -0.00557 -0.00560 2.08252 D1 -0.03250 0.01015 0.00000 0.02096 0.02105 -0.01145 D2 2.67764 0.00736 0.00000 0.00496 0.00482 2.68245 D3 -2.73662 0.00094 0.00000 -0.01933 -0.01899 -2.75561 D4 -0.02648 -0.00185 0.00000 -0.03533 -0.03522 -0.06170 D5 0.12203 -0.00737 0.00000 0.00697 0.00709 0.12913 D6 -3.09454 -0.00588 0.00000 -0.01633 -0.01637 -3.11091 D7 1.56574 -0.02084 0.00000 -0.07546 -0.07566 1.49008 D8 2.85679 0.00177 0.00000 0.03737 0.03777 2.89456 D9 -0.35978 0.00326 0.00000 0.01407 0.01430 -0.34548 D10 -1.98269 -0.01170 0.00000 -0.04506 -0.04499 -2.02768 D11 -0.06788 -0.00949 0.00000 -0.04084 -0.04115 -0.10903 D12 3.01427 0.00076 0.00000 0.03026 0.03017 3.04444 D13 -2.80895 -0.00687 0.00000 -0.02724 -0.02738 -2.83633 D14 0.27319 0.00338 0.00000 0.04386 0.04394 0.31713 D15 0.15169 0.00362 0.00000 0.04466 0.04483 0.19652 D16 -2.93749 -0.00531 0.00000 -0.01804 -0.01804 -2.95553 D17 -0.17060 0.00174 0.00000 -0.03267 -0.03294 -0.20355 D18 3.03704 0.00067 0.00000 -0.01043 -0.01000 3.02704 D19 -1.48725 0.01482 0.00000 0.02714 0.02816 -1.45908 D20 0.83028 -0.01209 0.00000 -0.01677 -0.01892 0.81136 D21 -1.23201 -0.00541 0.00000 0.00574 0.00487 -1.22714 D22 2.95401 -0.00488 0.00000 0.04556 0.04551 2.99952 D23 2.69979 -0.00403 0.00000 0.01188 0.01190 2.71169 D24 0.63750 0.00265 0.00000 0.03439 0.03569 0.67319 D25 -1.45967 0.00317 0.00000 0.07421 0.07633 -1.38334 D26 -1.45094 -0.00492 0.00000 0.01554 0.01428 -1.43666 D27 2.76996 0.00176 0.00000 0.03805 0.03806 2.80802 D28 0.67279 0.00229 0.00000 0.07787 0.07870 0.75149 D29 -2.19621 -0.01014 0.00000 -0.03197 -0.03169 -2.22790 D30 1.32665 -0.00842 0.00000 0.02681 0.02691 1.35356 D31 -0.58961 0.00222 0.00000 -0.04374 -0.04311 -0.63271 D32 2.93326 0.00394 0.00000 0.01504 0.01549 2.94876 D33 2.76670 -0.00207 0.00000 0.10152 0.10303 2.86973 D34 0.00638 -0.00034 0.00000 0.16030 0.16163 0.16801 D35 1.25856 0.00888 0.00000 0.02995 0.02990 1.28846 D36 -1.57752 0.00470 0.00000 -0.01413 -0.01448 -1.59200 D37 -0.09499 -0.00088 0.00000 0.08482 0.08456 -0.01043 D38 -2.93107 -0.00505 0.00000 0.04073 0.04017 -2.89089 D39 2.82841 0.00408 0.00000 -0.05677 -0.05483 2.77358 D40 -0.00766 -0.00010 0.00000 -0.10085 -0.09922 -0.10688 D41 -0.41981 0.00092 0.00000 -0.02108 -0.02130 -0.44111 D42 -2.56890 -0.00143 0.00000 -0.04316 -0.04321 -2.61212 D43 1.68423 -0.00072 0.00000 -0.03876 -0.03888 1.64535 D44 3.13755 0.00337 0.00000 -0.04942 -0.04943 3.08812 D45 0.98846 0.00101 0.00000 -0.07151 -0.07134 0.91711 D46 -1.04159 0.00173 0.00000 -0.06710 -0.06701 -1.10860 D47 0.61784 -0.00035 0.00000 -0.05218 -0.05213 0.56571 D48 -2.82713 0.00360 0.00000 -0.00938 -0.00891 -2.83604 D49 -2.94761 -0.00349 0.00000 -0.02438 -0.02451 -2.97212 D50 -0.10939 0.00045 0.00000 0.01842 0.01871 -0.09068 D51 -0.21341 0.00034 0.00000 0.06082 0.06098 -0.15243 D52 -2.40155 -0.00046 0.00000 0.06139 0.06179 -2.33976 D53 1.82628 0.00098 0.00000 0.07232 0.07249 1.89877 D54 1.92979 0.00148 0.00000 0.07948 0.07945 2.00924 D55 -0.25835 0.00068 0.00000 0.08005 0.08026 -0.17808 D56 -2.31370 0.00212 0.00000 0.09098 0.09096 -2.22274 D57 -2.30635 0.00092 0.00000 0.07850 0.07849 -2.22786 D58 1.78870 0.00012 0.00000 0.07907 0.07930 1.86800 D59 -0.26666 0.00156 0.00000 0.09000 0.09000 -0.17666 D60 0.72004 -0.00083 0.00000 -0.03190 -0.03113 0.68891 D61 2.90397 0.00082 0.00000 -0.03018 -0.03010 2.87388 D62 -1.35219 -0.00002 0.00000 -0.03176 -0.03153 -1.38373 D63 -2.79874 -0.00211 0.00000 -0.08714 -0.08603 -2.88477 D64 -0.61481 -0.00046 0.00000 -0.08543 -0.08500 -0.69981 D65 1.41221 -0.00130 0.00000 -0.08701 -0.08643 1.32578 Item Value Threshold Converged? Maximum Force 0.021535 0.000450 NO RMS Force 0.005890 0.000300 NO Maximum Displacement 0.203415 0.001800 NO RMS Displacement 0.064919 0.001200 NO Predicted change in Energy=-1.267762D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.098638 0.588226 -1.240687 2 6 0 -0.377418 -0.757269 -1.119219 3 6 0 -1.630717 -0.888505 -0.343828 4 8 0 -1.955667 0.403585 0.081087 5 6 0 -1.168724 1.343446 -0.563944 6 8 0 -2.297746 -1.835675 -0.066643 7 8 0 -1.338741 2.520705 -0.451387 8 1 0 0.514745 1.036703 -1.987435 9 1 0 -0.066403 -1.534636 -1.779042 10 6 0 0.635143 0.708424 1.422163 11 6 0 0.902054 -1.483481 0.503589 12 6 0 2.185530 -1.144276 -0.235869 13 6 0 1.335292 1.194266 0.343834 14 6 0 2.487400 0.381701 -0.217401 15 6 0 0.420017 -0.659476 1.506020 16 1 0 -0.002128 1.365540 1.979962 17 1 0 0.599429 -2.513992 0.490900 18 1 0 2.143719 -1.521785 -1.249105 19 1 0 2.997269 -1.665542 0.258732 20 1 0 1.354635 2.252415 0.172510 21 1 0 2.771387 0.732158 -1.200512 22 1 0 3.335763 0.557961 0.437156 23 1 0 -0.306689 -1.041524 2.195658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379431 0.000000 3 C 2.309189 1.479598 0.000000 4 O 2.286861 2.297648 1.398443 0.000000 5 C 1.474253 2.312466 2.289867 1.385165 0.000000 6 O 3.477032 2.441011 1.191172 2.270050 3.410104 7 O 2.428028 3.480697 3.423379 2.268550 1.194786 8 H 1.065366 2.183596 3.318264 3.283681 2.225868 9 H 2.190299 1.066019 2.219099 3.284220 3.312843 10 C 2.764716 3.103572 3.286796 2.933207 2.757138 11 C 2.887189 2.190420 2.736246 3.450521 3.663232 12 C 3.037869 2.738391 3.826332 4.432364 4.188964 13 C 2.221295 2.980334 3.688905 3.394793 2.667661 14 C 2.788792 3.212119 4.311414 4.453135 3.796352 15 C 3.061072 2.745423 2.771264 2.967222 3.289460 16 H 3.314530 3.775193 3.623951 2.889186 2.798731 17 H 3.620697 2.575420 2.883146 3.899836 4.372515 18 H 3.079024 2.637706 3.932803 4.720321 4.432977 19 H 4.112466 3.756624 4.731292 5.370700 5.204451 20 H 2.622719 3.704966 4.363979 3.792707 2.781354 21 H 2.873913 3.484247 4.768540 4.908716 4.037743 22 H 3.822458 4.235546 5.231455 5.305642 4.680769 23 H 3.808915 3.327793 2.868005 3.046124 3.747878 6 7 8 9 10 6 O 0.000000 7 O 4.477249 0.000000 8 H 4.455346 2.827917 0.000000 9 H 2.828750 4.452785 2.644418 0.000000 10 C 4.158223 3.269674 3.427480 3.971297 0.000000 11 C 3.269240 4.686859 3.564623 2.480107 2.391541 12 C 4.539431 5.089108 3.258248 2.757710 2.930063 13 C 4.748474 3.089057 2.476477 3.730718 1.374425 14 C 5.276088 4.389697 2.730094 3.554290 2.495150 15 C 3.353051 4.127738 3.884614 3.434260 1.387249 16 H 4.439170 3.005395 4.014416 4.748185 1.071940 17 H 3.027308 5.476548 4.330906 2.560294 3.354473 18 H 4.606882 5.394962 3.121627 2.272805 3.792797 19 H 5.307731 6.068766 4.302362 3.681813 3.545269 20 H 5.487218 2.777679 2.617008 4.491064 2.112631 21 H 5.794440 4.544583 2.409237 3.677785 3.382680 22 H 6.141639 5.147121 3.750464 4.567847 2.878580 23 H 3.116567 4.556473 4.742578 4.012372 2.132524 11 12 13 14 15 11 C 0.000000 12 C 1.519595 0.000000 13 C 2.717268 2.554944 0.000000 14 C 2.551872 1.555658 1.517431 0.000000 15 C 1.384273 2.527102 2.371658 2.885879 0.000000 16 H 3.333788 3.999366 2.120128 3.463249 2.122149 17 H 1.074102 2.218114 3.783424 3.528619 2.121765 18 H 2.148287 1.082085 3.250837 2.192211 3.362356 19 H 2.117316 1.084098 3.308763 2.162839 3.034819 20 H 3.777746 3.520607 1.072104 2.221432 3.336296 21 H 3.362651 2.189696 2.158915 1.081654 3.845894 22 H 3.177237 2.161853 2.101303 1.085925 3.335595 23 H 2.125908 3.483394 3.335282 3.956685 1.072223 16 17 18 19 20 16 H 0.000000 17 H 4.198802 0.000000 18 H 4.834065 2.529213 0.000000 19 H 4.598530 2.554096 1.738616 0.000000 20 H 2.427805 4.836357 4.109530 4.249244 0.000000 21 H 4.267197 4.256261 2.340211 2.815916 2.490694 22 H 3.764831 4.114280 2.930834 2.256187 2.620321 23 H 2.435824 2.428047 4.254591 3.880364 4.207512 21 22 23 21 H 0.000000 22 H 1.740926 0.000000 23 H 4.914719 4.349498 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 0.268667 0.646210 1.128824 2 6 0 0.377378 -0.728668 1.101895 3 6 0 1.507520 -1.072924 0.211122 4 8 0 1.923922 0.132294 -0.363072 5 6 0 1.329834 1.209168 0.274176 6 8 0 2.025887 -2.113524 -0.048377 7 8 0 1.617272 2.344234 0.036441 8 1 0 -0.197700 1.223606 1.893101 9 1 0 0.060587 -1.407959 1.859921 10 6 0 -0.755898 0.646649 -1.439039 11 6 0 -1.158436 -1.417278 -0.299901 12 6 0 -2.299097 -0.866377 0.539485 13 6 0 -1.264517 1.297613 -0.340587 14 6 0 -2.426712 0.678937 0.413827 15 6 0 -0.708079 -0.739642 -1.419812 16 1 0 -0.118779 1.174943 -2.120243 17 1 0 -0.974788 -2.472944 -0.225484 18 1 0 -2.180930 -1.165671 1.572620 19 1 0 -3.217179 -1.321262 0.185262 20 1 0 -1.143852 2.360287 -0.265946 21 1 0 -2.551288 1.137462 1.385532 22 1 0 -3.321007 0.906124 -0.158760 23 1 0 -0.115669 -1.260744 -2.145875 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2399185 0.9262786 0.6916493 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 830.6968028540 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=46074925. SCF Done: E(RHF) = -605.607702922 A.U. after 16 cycles Convg = 0.5418D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001552551 -0.000490955 -0.002442188 2 6 0.001934565 0.003505687 0.005947509 3 6 -0.002588699 0.001055214 -0.001251021 4 8 -0.006621408 -0.003821435 -0.002407865 5 6 0.008251115 0.008779198 0.004350726 6 8 0.000466839 -0.000776468 0.000390071 7 8 -0.005023640 -0.001565325 -0.003102897 8 1 -0.001726034 0.001090640 -0.000602410 9 1 0.001085043 -0.000194238 0.001461305 10 6 -0.007501492 -0.001075486 -0.005577575 11 6 -0.004387148 0.004872857 0.000123702 12 6 0.000325985 -0.001571075 0.001110128 13 6 0.002477028 -0.003939366 -0.003314681 14 6 0.002484736 0.001111689 0.002471855 15 6 0.005160522 -0.008662975 -0.000611811 16 1 0.004373585 0.000905457 0.004231207 17 1 0.000256608 -0.000022706 0.000234224 18 1 0.000812464 -0.000193188 0.000609617 19 1 0.000178621 -0.000329054 0.000603599 20 1 -0.001255516 0.000688331 -0.002058287 21 1 -0.001126964 0.000435627 0.000037774 22 1 0.000231854 0.000174170 -0.000731792 23 1 0.000639386 0.000023402 0.000528810 ------------------------------------------------------------------- Cartesian Forces: Max 0.008779198 RMS 0.003130189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006901716 RMS 0.001896833 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12569 0.00083 0.01012 0.01401 0.01493 Eigenvalues --- 0.01684 0.01782 0.02217 0.02271 0.02435 Eigenvalues --- 0.03377 0.03642 0.03909 0.04158 0.04905 Eigenvalues --- 0.05311 0.05453 0.05657 0.06268 0.07640 Eigenvalues --- 0.09015 0.09390 0.09500 0.10049 0.11777 Eigenvalues --- 0.11979 0.13666 0.14202 0.14620 0.14769 Eigenvalues --- 0.15082 0.15475 0.16747 0.17266 0.18889 Eigenvalues --- 0.20891 0.22976 0.25089 0.26926 0.27312 Eigenvalues --- 0.29116 0.31221 0.31805 0.32924 0.34919 Eigenvalues --- 0.35407 0.35536 0.35893 0.36247 0.36718 Eigenvalues --- 0.36824 0.37434 0.37513 0.37623 0.37867 Eigenvalues --- 0.39051 0.43162 0.45931 0.47975 0.54050 Eigenvalues --- 0.55160 0.93233 1.05013 Eigenvectors required to have negative eigenvalues: R4 R7 D3 D31 D9 1 0.52608 0.52098 -0.17870 0.16312 0.16123 A13 D8 D41 A15 D29 1 0.15961 0.14687 0.13878 -0.13820 0.13387 RFO step: Lambda0=2.080240416D-04 Lambda=-2.95970368D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03880872 RMS(Int)= 0.00082542 Iteration 2 RMS(Cart)= 0.00097874 RMS(Int)= 0.00022040 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00022040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60675 -0.00173 0.00000 -0.00968 -0.00958 2.59716 R2 2.78593 -0.00194 0.00000 0.00257 0.00254 2.78848 R3 2.01325 -0.00011 0.00000 -0.00072 -0.00072 2.01253 R4 4.19764 -0.00454 0.00000 0.02739 0.02739 4.22503 R5 2.79604 0.00080 0.00000 0.00247 0.00256 2.79859 R6 2.01448 -0.00045 0.00000 -0.00094 -0.00094 2.01354 R7 4.13929 -0.00068 0.00000 0.03522 0.03523 4.17453 R8 2.64267 -0.00198 0.00000 -0.00058 -0.00063 2.64205 R9 2.25099 0.00045 0.00000 -0.00001 -0.00001 2.25098 R10 2.61758 0.00467 0.00000 0.01124 0.01114 2.62872 R11 2.25782 -0.00112 0.00000 -0.00328 -0.00328 2.25454 R12 5.21024 0.00645 0.00000 0.02967 0.02965 5.23989 R13 2.59729 0.00218 0.00000 -0.00200 -0.00183 2.59545 R14 2.62152 0.00453 0.00000 0.00975 0.00993 2.63145 R15 2.02567 0.00016 0.00000 -0.00005 -0.00005 2.02562 R16 2.87162 0.00024 0.00000 -0.00310 -0.00329 2.86833 R17 2.61590 -0.00485 0.00000 -0.02056 -0.02055 2.59535 R18 2.02976 -0.00005 0.00000 -0.00034 -0.00034 2.02941 R19 2.93977 0.00113 0.00000 0.00553 0.00534 2.94511 R20 2.04484 -0.00053 0.00000 -0.00077 -0.00077 2.04408 R21 2.04865 0.00057 0.00000 0.00164 0.00164 2.05029 R22 2.86753 -0.00018 0.00000 -0.00185 -0.00181 2.86572 R23 2.02598 0.00099 0.00000 0.00335 0.00335 2.02933 R24 2.04403 -0.00019 0.00000 -0.00036 -0.00036 2.04367 R25 2.05210 -0.00023 0.00000 -0.00121 -0.00121 2.05089 R26 2.02621 -0.00010 0.00000 0.00050 0.00050 2.02671 A1 1.88868 -0.00059 0.00000 0.00091 0.00069 1.88937 A2 2.20023 0.00171 0.00000 0.01740 0.01727 2.21750 A3 2.12236 -0.00049 0.00000 -0.00494 -0.00523 2.11713 A4 1.87953 0.00191 0.00000 0.00627 0.00622 1.88574 A5 2.21157 -0.00089 0.00000 0.00497 0.00478 2.21635 A6 2.10229 -0.00154 0.00000 0.00172 0.00150 2.10379 A7 1.84846 -0.00089 0.00000 0.00099 0.00055 1.84901 A8 2.30071 -0.00018 0.00000 -0.00212 -0.00249 2.29822 A9 2.13396 0.00106 0.00000 0.00166 0.00127 2.13523 A10 1.93201 -0.00054 0.00000 0.00143 0.00112 1.93313 A11 1.85308 0.00034 0.00000 0.00165 0.00127 1.85435 A12 2.28008 0.00151 0.00000 0.00954 0.00904 2.28912 A13 1.30549 -0.00548 0.00000 -0.00493 -0.00504 1.30045 A14 2.14582 -0.00150 0.00000 -0.00582 -0.00665 2.13917 A15 1.45048 0.00231 0.00000 0.01107 0.01099 1.46147 A16 1.82573 0.00627 0.00000 0.04374 0.04372 1.86945 A17 1.25214 0.00245 0.00000 0.01310 0.01306 1.26519 A18 1.74081 0.00266 0.00000 0.01564 0.01561 1.75642 A19 1.41487 -0.00084 0.00000 0.01170 0.01169 1.42655 A20 2.06574 -0.00058 0.00000 0.00634 0.00600 2.07173 A21 2.08796 0.00135 0.00000 0.00761 0.00734 2.09530 A22 2.07238 0.00069 0.00000 0.00045 0.00015 2.07253 A23 2.11020 -0.00041 0.00000 -0.00656 -0.00726 2.10294 A24 2.03351 -0.00037 0.00000 -0.00110 -0.00082 2.03270 A25 2.07322 0.00017 0.00000 0.00051 0.00070 2.07391 A26 1.95744 0.00055 0.00000 0.00096 -0.00003 1.95741 A27 1.92319 0.00011 0.00000 0.00478 0.00513 1.92832 A28 1.87872 -0.00047 0.00000 -0.00592 -0.00565 1.87307 A29 1.93995 -0.00033 0.00000 -0.00034 -0.00009 1.93987 A30 1.89752 0.00019 0.00000 0.00256 0.00284 1.90037 A31 1.86334 -0.00010 0.00000 -0.00245 -0.00258 1.86076 A32 2.08021 -0.00120 0.00000 0.00758 0.00711 2.08732 A33 2.07539 0.00157 0.00000 0.01093 0.01081 2.08620 A34 2.04397 -0.00047 0.00000 -0.00269 -0.00289 2.04108 A35 1.96311 0.00029 0.00000 0.00268 0.00191 1.96502 A36 1.93690 0.00038 0.00000 -0.00214 -0.00194 1.93496 A37 1.89438 -0.00006 0.00000 0.00747 0.00762 1.90200 A38 1.94121 -0.00090 0.00000 -0.01236 -0.01214 1.92907 A39 1.85803 0.00026 0.00000 0.00478 0.00498 1.86300 A40 1.86518 0.00002 0.00000 0.00036 0.00028 1.86545 A41 2.08195 0.00069 0.00000 -0.00719 -0.00740 2.07455 A42 2.08901 -0.00079 0.00000 -0.00051 -0.00039 2.08862 A43 2.08252 0.00018 0.00000 0.00520 0.00526 2.08777 D1 -0.01145 0.00354 0.00000 0.00427 0.00435 -0.00710 D2 2.68245 0.00206 0.00000 0.03510 0.03531 2.71776 D3 -2.75561 0.00211 0.00000 -0.02895 -0.02919 -2.78480 D4 -0.06170 0.00062 0.00000 0.00188 0.00177 -0.05994 D5 0.12913 -0.00349 0.00000 -0.03276 -0.03276 0.09637 D6 -3.11091 0.00048 0.00000 0.02943 0.02968 -3.08122 D7 1.49008 -0.00302 0.00000 -0.02294 -0.02293 1.46715 D8 2.89456 -0.00153 0.00000 0.00471 0.00452 2.89907 D9 -0.34548 0.00244 0.00000 0.06689 0.06696 -0.27852 D10 -2.02768 -0.00106 0.00000 0.01453 0.01435 -2.01333 D11 -0.10903 -0.00260 0.00000 0.02489 0.02489 -0.08413 D12 3.04444 -0.00074 0.00000 -0.02860 -0.02848 3.01596 D13 -2.83633 -0.00135 0.00000 -0.00453 -0.00458 -2.84091 D14 0.31713 0.00051 0.00000 -0.05801 -0.05795 0.25918 D15 0.19652 0.00009 0.00000 -0.04764 -0.04749 0.14903 D16 -2.95553 -0.00156 0.00000 -0.00053 -0.00034 -2.95588 D17 -0.20355 0.00178 0.00000 0.05003 0.04996 -0.15358 D18 3.02704 -0.00200 0.00000 -0.00722 -0.00687 3.02017 D19 -1.45908 0.00690 0.00000 0.05183 0.05182 -1.40726 D20 0.81136 -0.00142 0.00000 -0.01409 -0.01395 0.79741 D21 -1.22714 -0.00012 0.00000 -0.01668 -0.01653 -1.24367 D22 2.99952 -0.00049 0.00000 -0.01708 -0.01693 2.98258 D23 2.71169 -0.00061 0.00000 -0.01489 -0.01514 2.69655 D24 0.67319 0.00069 0.00000 -0.01748 -0.01771 0.65547 D25 -1.38334 0.00032 0.00000 -0.01788 -0.01812 -1.40146 D26 -1.43666 -0.00149 0.00000 -0.01738 -0.01729 -1.45396 D27 2.80802 -0.00019 0.00000 -0.01997 -0.01987 2.78815 D28 0.75149 -0.00056 0.00000 -0.02037 -0.02027 0.73122 D29 -2.22790 -0.00344 0.00000 0.00468 0.00483 -2.22307 D30 1.35356 -0.00306 0.00000 -0.03396 -0.03402 1.31954 D31 -0.63271 0.00119 0.00000 0.02809 0.02836 -0.60436 D32 2.94876 0.00156 0.00000 -0.01055 -0.01050 2.93826 D33 2.86973 -0.00339 0.00000 -0.01576 -0.01572 2.85401 D34 0.16801 -0.00301 0.00000 -0.05440 -0.05457 0.11343 D35 1.28846 0.00207 0.00000 0.00389 0.00395 1.29241 D36 -1.59200 0.00167 0.00000 0.01384 0.01381 -1.57819 D37 -0.01043 -0.00206 0.00000 -0.01919 -0.01920 -0.02964 D38 -2.89089 -0.00246 0.00000 -0.00924 -0.00935 -2.90024 D39 2.77358 0.00262 0.00000 0.02576 0.02578 2.79936 D40 -0.10688 0.00222 0.00000 0.03570 0.03564 -0.07124 D41 -0.44111 -0.00125 0.00000 -0.07778 -0.07782 -0.51893 D42 -2.61212 -0.00131 0.00000 -0.08161 -0.08153 -2.69364 D43 1.64535 -0.00099 0.00000 -0.07789 -0.07798 1.56737 D44 3.08812 0.00042 0.00000 -0.05796 -0.05804 3.03008 D45 0.91711 0.00037 0.00000 -0.06179 -0.06175 0.85537 D46 -1.10860 0.00069 0.00000 -0.05807 -0.05821 -1.16681 D47 0.56571 0.00213 0.00000 0.04558 0.04538 0.61109 D48 -2.83604 0.00239 0.00000 0.03482 0.03468 -2.80136 D49 -2.97212 0.00030 0.00000 0.02492 0.02476 -2.94736 D50 -0.09068 0.00055 0.00000 0.01416 0.01406 -0.07662 D51 -0.15243 -0.00038 0.00000 0.07764 0.07760 -0.07483 D52 -2.33976 0.00030 0.00000 0.09363 0.09368 -2.24607 D53 1.89877 0.00009 0.00000 0.08992 0.08986 1.98863 D54 2.00924 -0.00007 0.00000 0.08436 0.08424 2.09348 D55 -0.17808 0.00060 0.00000 0.10035 0.10032 -0.07776 D56 -2.22274 0.00039 0.00000 0.09664 0.09650 -2.12624 D57 -2.22786 -0.00026 0.00000 0.08273 0.08278 -2.14508 D58 1.86800 0.00041 0.00000 0.09872 0.09886 1.96686 D59 -0.17666 0.00020 0.00000 0.09501 0.09504 -0.08162 D60 0.68891 -0.00026 0.00000 -0.06347 -0.06344 0.62547 D61 2.87388 -0.00024 0.00000 -0.07390 -0.07393 2.79995 D62 -1.38373 -0.00053 0.00000 -0.07713 -0.07705 -1.46077 D63 -2.88477 -0.00012 0.00000 -0.02220 -0.02224 -2.90701 D64 -0.69981 -0.00010 0.00000 -0.03262 -0.03273 -0.73253 D65 1.32578 -0.00038 0.00000 -0.03586 -0.03585 1.28993 Item Value Threshold Converged? Maximum Force 0.006902 0.000450 NO RMS Force 0.001897 0.000300 NO Maximum Displacement 0.175684 0.001800 NO RMS Displacement 0.038801 0.001200 NO Predicted change in Energy=-1.620659D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.119436 0.626227 -1.250003 2 6 0 -0.376505 -0.718278 -1.127174 3 6 0 -1.620309 -0.877418 -0.339238 4 8 0 -1.985111 0.409807 0.066575 5 6 0 -1.190743 1.366871 -0.556362 6 8 0 -2.277558 -1.836921 -0.081833 7 8 0 -1.398299 2.537480 -0.456549 8 1 0 0.496037 1.097817 -1.980062 9 1 0 -0.041492 -1.496637 -1.773128 10 6 0 0.638754 0.691679 1.414841 11 6 0 0.898989 -1.492445 0.501859 12 6 0 2.204551 -1.166489 -0.200381 13 6 0 1.346491 1.181087 0.344343 14 6 0 2.486101 0.365945 -0.235769 15 6 0 0.425410 -0.681492 1.504011 16 1 0 0.021662 1.348066 1.995663 17 1 0 0.583541 -2.518600 0.473546 18 1 0 2.214131 -1.588098 -1.196466 19 1 0 2.999450 -1.656887 0.351700 20 1 0 1.360464 2.238569 0.157948 21 1 0 2.712612 0.692835 -1.241452 22 1 0 3.361766 0.577946 0.369296 23 1 0 -0.300992 -1.062095 2.195179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374360 0.000000 3 C 2.311506 1.480952 0.000000 4 O 2.293678 2.298963 1.398111 0.000000 5 C 1.475598 2.310121 2.295322 1.391058 0.000000 6 O 3.476954 2.440923 1.191168 2.270537 3.416230 7 O 2.432683 3.477609 3.424117 2.268259 1.193049 8 H 1.064984 2.187910 3.327578 3.289100 2.223632 9 H 2.187759 1.065520 2.220841 3.285832 3.316772 10 C 2.771376 3.079053 3.262242 2.963434 2.772830 11 C 2.931719 2.209065 2.726273 3.482250 3.696282 12 C 3.117123 2.778793 3.838281 4.484334 4.251196 13 C 2.235789 2.956631 3.675137 3.430977 2.698768 14 C 2.808067 3.188206 4.291766 4.481637 3.824110 15 C 3.097028 2.750920 2.760602 3.011274 3.324588 16 H 3.327958 3.765690 3.619476 2.937490 2.825440 17 H 3.654413 2.593289 2.865493 3.916525 4.393823 18 H 3.217396 2.733639 3.992848 4.818769 4.553542 19 H 4.183959 3.803305 4.735731 5.403552 5.246467 20 H 2.602322 3.662178 4.340689 3.813869 2.789042 21 H 2.832844 3.398079 4.696157 4.884633 4.019932 22 H 3.839691 4.230164 5.238432 5.358079 4.712174 23 H 3.840920 3.340949 2.863210 3.087670 3.776574 6 7 8 9 10 6 O 0.000000 7 O 4.477599 0.000000 8 H 4.461927 2.825284 0.000000 9 H 2.824228 4.455155 2.657622 0.000000 10 C 4.139894 3.325458 3.422087 3.926144 0.000000 11 C 3.248047 4.736705 3.609953 2.461725 2.381523 12 C 4.533524 5.173542 3.348637 2.761746 2.917782 13 C 4.735371 3.164665 2.476503 3.685158 1.373455 14 C 5.250597 4.455656 2.745642 3.495914 2.498661 15 C 3.340053 4.187063 3.912761 3.409121 1.392503 16 H 4.443708 3.073165 4.011739 4.722299 1.071914 17 H 2.993162 5.509693 4.371078 2.546099 3.345889 18 H 4.634608 5.533310 3.283293 2.329965 3.807639 19 H 5.297847 6.130757 4.392333 3.713207 3.495557 20 H 5.468302 2.842135 2.572866 4.432415 2.119791 21 H 5.713684 4.573661 2.371236 3.558308 3.369982 22 H 6.151185 5.213445 3.741945 4.525046 2.919057 23 H 3.113190 4.603551 4.767926 4.000454 2.137235 11 12 13 14 15 11 C 0.000000 12 C 1.517855 0.000000 13 C 2.715298 2.558145 0.000000 14 C 2.552770 1.558486 1.516475 0.000000 15 C 1.373401 2.511080 2.379584 2.893165 0.000000 16 H 3.327108 3.988810 2.123655 3.466598 2.126932 17 H 1.073920 2.215865 3.779745 3.527529 2.112304 18 H 2.150129 1.081680 3.285617 2.194355 3.363634 19 H 2.112233 1.084965 3.284269 2.168063 2.984108 20 H 3.775142 3.526373 1.073875 2.220088 3.348578 21 H 3.332238 2.190671 2.149284 1.081463 3.828529 22 H 3.220149 2.169500 2.103743 1.085282 3.390568 23 H 2.119549 3.468048 3.342403 3.964428 1.072488 16 17 18 19 20 16 H 0.000000 17 H 4.193286 0.000000 18 H 4.859801 2.512687 0.000000 19 H 4.538676 2.567881 1.737319 0.000000 20 H 2.441840 4.830515 4.148080 4.230650 0.000000 21 H 4.260217 4.217520 2.335201 2.853349 2.485140 22 H 3.794001 4.161490 2.908681 2.264081 2.609127 23 H 2.439833 2.422360 4.255089 3.826894 4.219613 21 22 23 21 H 0.000000 22 H 1.740434 0.000000 23 H 4.896123 4.409011 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 0.324743 0.677365 1.122531 2 6 0 0.348112 -0.696742 1.110329 3 6 0 1.442336 -1.128980 0.210850 4 8 0 1.952704 0.039761 -0.362111 5 6 0 1.404393 1.165800 0.243226 6 8 0 1.901770 -2.203936 -0.017774 7 8 0 1.780624 2.271980 0.002011 8 1 0 -0.111851 1.305191 1.863754 9 1 0 -0.022371 -1.350924 1.865393 10 6 0 -0.741359 0.649629 -1.435433 11 6 0 -1.227862 -1.375675 -0.280829 12 6 0 -2.366880 -0.776239 0.523656 13 6 0 -1.222836 1.338754 -0.349310 14 6 0 -2.395408 0.779339 0.432882 15 6 0 -0.761138 -0.742436 -1.406621 16 1 0 -0.105774 1.141618 -2.144643 17 1 0 -1.077943 -2.434530 -0.182578 18 1 0 -2.318246 -1.106246 1.552618 19 1 0 -3.292265 -1.168824 0.115381 20 1 0 -1.045628 2.395055 -0.271637 21 1 0 -2.439447 1.221956 1.418637 22 1 0 -3.295252 1.085853 -0.090728 23 1 0 -0.196612 -1.296484 -2.130894 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2399058 0.9162303 0.6843339 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 828.7359923390 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=46074925. SCF Done: E(RHF) = -605.609176445 A.U. after 16 cycles Convg = 0.3113D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001838149 -0.003791112 0.002299807 2 6 0.001440283 0.001870471 0.002655525 3 6 -0.006321056 0.004018714 -0.008944299 4 8 -0.000522448 -0.003065297 0.000432217 5 6 0.000549259 0.003384729 0.000235023 6 8 0.001855846 -0.001405244 0.002885178 7 8 -0.001346109 -0.000071043 -0.000959877 8 1 -0.001349309 0.000016357 -0.000937190 9 1 0.000412840 -0.000036893 0.000464527 10 6 -0.001697193 0.002123135 -0.003011012 11 6 0.001601145 -0.001366020 0.000749594 12 6 -0.000587131 -0.000130223 -0.000117699 13 6 -0.000295559 -0.001833143 0.001478700 14 6 0.000678099 0.001199113 -0.000637137 15 6 0.000849322 -0.002110740 0.000485676 16 1 0.003119467 0.001058027 0.002470638 17 1 0.000074378 -0.000300251 -0.000140650 18 1 0.000015964 0.000085576 -0.000165752 19 1 -0.000415419 0.000152827 0.000531759 20 1 -0.000282714 -0.000210306 0.000488184 21 1 0.000169471 0.000156232 -0.000133507 22 1 0.000008823 -0.000257307 -0.000245771 23 1 0.000203893 0.000512398 0.000116066 ------------------------------------------------------------------- Cartesian Forces: Max 0.008944299 RMS 0.001965803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004598863 RMS 0.001084967 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12508 -0.00315 0.01023 0.01447 0.01580 Eigenvalues --- 0.01688 0.01975 0.02201 0.02304 0.02638 Eigenvalues --- 0.03393 0.03624 0.04036 0.04128 0.04973 Eigenvalues --- 0.05321 0.05451 0.05647 0.06248 0.07645 Eigenvalues --- 0.09041 0.09412 0.09511 0.10040 0.11688 Eigenvalues --- 0.11853 0.13944 0.14408 0.14654 0.14812 Eigenvalues --- 0.15122 0.15431 0.16581 0.17293 0.18983 Eigenvalues --- 0.20851 0.22922 0.25053 0.26963 0.27285 Eigenvalues --- 0.29095 0.31271 0.31840 0.32977 0.34919 Eigenvalues --- 0.35407 0.35538 0.35893 0.36245 0.36718 Eigenvalues --- 0.36825 0.37435 0.37513 0.37623 0.37866 Eigenvalues --- 0.39043 0.43232 0.45933 0.48027 0.53999 Eigenvalues --- 0.55165 0.93234 1.05014 Eigenvectors required to have negative eigenvalues: R4 R7 D3 D31 A13 1 0.52424 0.52035 -0.17724 0.16247 0.15741 D9 D41 D8 A15 D29 1 0.15550 0.14802 0.14547 -0.13739 0.13367 RFO step: Lambda0=3.858265475D-05 Lambda=-5.31862833D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08259983 RMS(Int)= 0.00646959 Iteration 2 RMS(Cart)= 0.00686405 RMS(Int)= 0.00223482 Iteration 3 RMS(Cart)= 0.00004075 RMS(Int)= 0.00223439 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00223439 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59716 -0.00210 0.00000 -0.02119 -0.02136 2.57580 R2 2.78848 0.00054 0.00000 0.01757 0.01512 2.80360 R3 2.01253 -0.00013 0.00000 -0.00149 -0.00149 2.01104 R4 4.22503 -0.00181 0.00000 0.01452 0.01439 4.23942 R5 2.79859 -0.00013 0.00000 -0.00405 -0.00169 2.79691 R6 2.01354 -0.00012 0.00000 -0.00096 -0.00096 2.01258 R7 4.17453 0.00083 0.00000 0.10217 0.10255 4.27707 R8 2.64205 -0.00178 0.00000 -0.00661 -0.00492 2.63713 R9 2.25098 0.00073 0.00000 0.00056 0.00056 2.25154 R10 2.62872 0.00145 0.00000 0.00889 0.00765 2.63637 R11 2.25454 0.00008 0.00000 -0.00379 -0.00379 2.25075 R12 5.23989 0.00460 0.00000 0.05486 0.05461 5.29449 R13 2.59545 -0.00191 0.00000 -0.02121 -0.02117 2.57428 R14 2.63145 0.00211 0.00000 0.01854 0.01918 2.65063 R15 2.02562 0.00019 0.00000 0.00072 0.00072 2.02635 R16 2.86833 -0.00024 0.00000 -0.00591 -0.00533 2.86300 R17 2.59535 0.00082 0.00000 -0.01569 -0.01495 2.58040 R18 2.02941 0.00027 0.00000 0.00180 0.00180 2.03122 R19 2.94511 0.00057 0.00000 0.01140 0.01060 2.95571 R20 2.04408 0.00012 0.00000 0.00162 0.00162 2.04570 R21 2.05029 -0.00010 0.00000 -0.00026 -0.00026 2.05003 R22 2.86572 0.00020 0.00000 -0.00044 -0.00156 2.86416 R23 2.02933 -0.00030 0.00000 -0.00031 -0.00031 2.02902 R24 2.04367 0.00021 0.00000 0.00167 0.00167 2.04534 R25 2.05089 -0.00018 0.00000 -0.00269 -0.00269 2.04819 R26 2.02671 -0.00025 0.00000 0.00031 0.00031 2.02702 A1 1.88937 0.00022 0.00000 0.00824 0.00703 1.89640 A2 2.21750 -0.00039 0.00000 -0.00282 -0.00225 2.21525 A3 2.11713 0.00017 0.00000 -0.00980 -0.00933 2.10780 A4 1.88574 0.00018 0.00000 -0.00365 -0.00077 1.88497 A5 2.21635 0.00006 0.00000 0.01782 0.01580 2.23214 A6 2.10379 -0.00071 0.00000 0.00375 0.00190 2.10569 A7 1.84901 0.00045 0.00000 0.00331 -0.00367 1.84534 A8 2.29822 -0.00074 0.00000 -0.00207 -0.01653 2.28168 A9 2.13523 0.00045 0.00000 0.00913 -0.00600 2.12923 A10 1.93313 -0.00046 0.00000 -0.00463 -0.00181 1.93132 A11 1.85435 -0.00058 0.00000 -0.01648 -0.01762 1.83673 A12 2.28912 0.00115 0.00000 0.02034 0.02099 2.31011 A13 1.30045 -0.00302 0.00000 -0.02526 -0.02561 1.27484 A14 2.13917 -0.00052 0.00000 -0.00273 -0.00282 2.13635 A15 1.46147 0.00387 0.00000 0.02419 0.02337 1.48484 A16 1.86945 0.00065 0.00000 0.02761 0.02809 1.89754 A17 1.26519 0.00021 0.00000 0.01843 0.01919 1.28439 A18 1.75642 0.00056 0.00000 -0.02604 -0.02641 1.73001 A19 1.42655 0.00115 0.00000 0.06697 0.06807 1.49463 A20 2.07173 -0.00008 0.00000 0.02010 0.01899 2.09072 A21 2.09530 -0.00005 0.00000 -0.01868 -0.02104 2.07426 A22 2.07253 0.00078 0.00000 0.02112 0.02164 2.09418 A23 2.10294 -0.00036 0.00000 -0.00793 -0.00998 2.09296 A24 2.03270 -0.00001 0.00000 0.00514 0.00591 2.03861 A25 2.07391 0.00045 0.00000 0.01429 0.01507 2.08898 A26 1.95741 0.00069 0.00000 0.01492 0.01087 1.96828 A27 1.92832 -0.00019 0.00000 0.01291 0.01396 1.94228 A28 1.87307 -0.00043 0.00000 -0.03018 -0.02890 1.84417 A29 1.93987 -0.00007 0.00000 0.00410 0.00502 1.94488 A30 1.90037 -0.00033 0.00000 -0.00750 -0.00651 1.89385 A31 1.86076 0.00029 0.00000 0.00346 0.00306 1.86382 A32 2.08732 0.00107 0.00000 0.03262 0.02882 2.11614 A33 2.08620 -0.00090 0.00000 -0.00832 -0.00768 2.07852 A34 2.04108 -0.00016 0.00000 -0.00473 -0.00311 2.03797 A35 1.96502 -0.00054 0.00000 0.00231 -0.00333 1.96169 A36 1.93496 0.00044 0.00000 0.00729 0.00839 1.94334 A37 1.90200 -0.00027 0.00000 -0.00435 -0.00235 1.89965 A38 1.92907 0.00027 0.00000 -0.00873 -0.00671 1.92236 A39 1.86300 0.00022 0.00000 0.00791 0.00948 1.87248 A40 1.86545 -0.00013 0.00000 -0.00481 -0.00553 1.85992 A41 2.07455 -0.00021 0.00000 -0.00423 -0.00531 2.06924 A42 2.08862 -0.00035 0.00000 -0.00483 -0.00448 2.08413 A43 2.08777 0.00059 0.00000 0.01540 0.01596 2.10374 D1 -0.00710 0.00243 0.00000 0.01840 0.01792 0.01082 D2 2.71776 0.00105 0.00000 0.06410 0.06395 2.78171 D3 -2.78480 0.00237 0.00000 0.03301 0.03279 -2.75201 D4 -0.05994 0.00098 0.00000 0.07870 0.07883 0.01889 D5 0.09637 -0.00129 0.00000 0.03029 0.03044 0.12681 D6 -3.08122 0.00025 0.00000 0.06638 0.06645 -3.01478 D7 1.46715 0.00208 0.00000 0.05351 0.05346 1.52061 D8 2.89907 -0.00138 0.00000 0.01812 0.01812 2.91719 D9 -0.27852 0.00017 0.00000 0.05421 0.05412 -0.22440 D10 -2.01333 0.00200 0.00000 0.04134 0.04114 -1.97219 D11 -0.08413 -0.00283 0.00000 -0.06121 -0.06066 -0.14479 D12 3.01596 0.00163 0.00000 0.23252 0.23070 -3.03653 D13 -2.84091 -0.00175 0.00000 -0.10756 -0.10673 -2.94764 D14 0.25918 0.00272 0.00000 0.18617 0.18462 0.44381 D15 0.14903 0.00199 0.00000 0.08275 0.08269 0.23173 D16 -2.95588 -0.00192 0.00000 -0.17658 -0.17676 -3.13264 D17 -0.15358 -0.00049 0.00000 -0.07028 -0.07052 -0.22410 D18 3.02017 -0.00191 0.00000 -0.10315 -0.10268 2.91749 D19 -1.40726 0.00127 0.00000 -0.05521 -0.05465 -1.46191 D20 0.79741 0.00095 0.00000 -0.01275 -0.01317 0.78424 D21 -1.24367 0.00117 0.00000 -0.04151 -0.04042 -1.28408 D22 2.98258 0.00025 0.00000 -0.07382 -0.07261 2.90997 D23 2.69655 -0.00030 0.00000 -0.03288 -0.03467 2.66188 D24 0.65547 -0.00008 0.00000 -0.06164 -0.06192 0.59355 D25 -1.40146 -0.00100 0.00000 -0.09395 -0.09411 -1.49558 D26 -1.45396 0.00033 0.00000 -0.02685 -0.02765 -1.48160 D27 2.78815 0.00055 0.00000 -0.05561 -0.05489 2.73326 D28 0.73122 -0.00037 0.00000 -0.08791 -0.08709 0.64413 D29 -2.22307 0.00006 0.00000 0.08930 0.09020 -2.13287 D30 1.31954 0.00007 0.00000 0.03580 0.03623 1.35577 D31 -0.60436 0.00086 0.00000 0.06268 0.06413 -0.54023 D32 2.93826 0.00086 0.00000 0.00917 0.01016 2.94841 D33 2.85401 -0.00159 0.00000 -0.02070 -0.01894 2.83507 D34 0.11343 -0.00158 0.00000 -0.07421 -0.07291 0.04053 D35 1.29241 -0.00030 0.00000 0.04311 0.04350 1.33592 D36 -1.57819 -0.00051 0.00000 0.01460 0.01447 -1.56373 D37 -0.02964 -0.00082 0.00000 0.03445 0.03483 0.00519 D38 -2.90024 -0.00103 0.00000 0.00594 0.00579 -2.89445 D39 2.79936 0.00144 0.00000 0.10941 0.11103 2.91039 D40 -0.07124 0.00123 0.00000 0.08091 0.08199 0.01075 D41 -0.51893 0.00053 0.00000 -0.10113 -0.10118 -0.62011 D42 -2.69364 0.00026 0.00000 -0.12716 -0.12694 -2.82058 D43 1.56737 0.00026 0.00000 -0.12101 -0.12136 1.44600 D44 3.03008 0.00022 0.00000 -0.13490 -0.13484 2.89524 D45 0.85537 -0.00004 0.00000 -0.16094 -0.16060 0.69477 D46 -1.16681 -0.00005 0.00000 -0.15478 -0.15502 -1.32183 D47 0.61109 -0.00022 0.00000 -0.01979 -0.02025 0.59084 D48 -2.80136 -0.00016 0.00000 0.00550 0.00585 -2.79551 D49 -2.94736 -0.00002 0.00000 0.01251 0.01206 -2.93530 D50 -0.07662 0.00004 0.00000 0.03781 0.03816 -0.03846 D51 -0.07483 0.00013 0.00000 0.18341 0.18336 0.10853 D52 -2.24607 -0.00017 0.00000 0.18758 0.18828 -2.05779 D53 1.98863 -0.00010 0.00000 0.19183 0.19157 2.18020 D54 2.09348 0.00034 0.00000 0.21456 0.21413 2.30760 D55 -0.07776 0.00004 0.00000 0.21874 0.21905 0.14129 D56 -2.12624 0.00011 0.00000 0.22298 0.22233 -1.90391 D57 -2.14508 0.00046 0.00000 0.21661 0.21678 -1.92830 D58 1.96686 0.00016 0.00000 0.22078 0.22171 2.18857 D59 -0.08162 0.00022 0.00000 0.22503 0.22499 0.14337 D60 0.62547 -0.00036 0.00000 -0.18202 -0.18121 0.44426 D61 2.79995 0.00004 0.00000 -0.17740 -0.17779 2.62216 D62 -1.46077 0.00014 0.00000 -0.18315 -0.18252 -1.64330 D63 -2.90701 -0.00054 0.00000 -0.13096 -0.12969 -3.03670 D64 -0.73253 -0.00015 0.00000 -0.12634 -0.12626 -0.85880 D65 1.28993 -0.00004 0.00000 -0.13210 -0.13100 1.15893 Item Value Threshold Converged? Maximum Force 0.004599 0.000450 NO RMS Force 0.001085 0.000300 NO Maximum Displacement 0.407044 0.001800 NO RMS Displacement 0.083090 0.001200 NO Predicted change in Energy=-4.901032D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.109594 0.653532 -1.221217 2 6 0 -0.369215 -0.683739 -1.174048 3 6 0 -1.655994 -0.875236 -0.468281 4 8 0 -1.999796 0.378717 0.038519 5 6 0 -1.209710 1.375027 -0.535463 6 8 0 -2.211939 -1.870369 -0.121549 7 8 0 -1.465957 2.533300 -0.429009 8 1 0 0.525487 1.157576 -1.910508 9 1 0 0.025505 -1.449192 -1.800564 10 6 0 0.664143 0.684297 1.429540 11 6 0 0.882665 -1.505227 0.523190 12 6 0 2.203817 -1.185461 -0.145869 13 6 0 1.374306 1.178492 0.377318 14 6 0 2.444837 0.351599 -0.306353 15 6 0 0.404691 -0.691780 1.510311 16 1 0 0.131822 1.368034 2.061170 17 1 0 0.540506 -2.522169 0.459076 18 1 0 2.300113 -1.701925 -1.092376 19 1 0 2.968980 -1.587450 0.509706 20 1 0 1.414961 2.240983 0.227937 21 1 0 2.522798 0.631406 -1.348998 22 1 0 3.392220 0.607296 0.153898 23 1 0 -0.335133 -1.048741 2.200113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363056 0.000000 3 C 2.301173 1.480060 0.000000 4 O 2.288082 2.293017 1.395509 0.000000 5 C 1.483600 2.313599 2.295075 1.395108 0.000000 6 O 3.463986 2.431352 1.191464 2.264733 3.421752 7 O 2.449661 3.479550 3.414056 2.268434 1.191046 8 H 1.064195 2.175617 3.312281 3.283654 2.224622 9 H 2.185256 1.065009 2.220775 3.290186 3.332034 10 C 2.761545 3.117374 3.378891 3.020743 2.801726 11 C 2.947503 2.263330 2.797265 3.477460 3.714114 12 C 3.144859 2.815914 3.885656 4.488988 4.284863 13 C 2.243404 2.985718 3.757067 3.484105 2.747532 14 C 2.730066 3.121491 4.283475 4.458075 3.802053 15 C 3.087977 2.793703 2.862674 3.015575 3.326135 16 H 3.367917 3.863606 3.824483 3.100590 2.922714 17 H 3.651177 2.621929 2.897756 3.878807 4.386400 18 H 3.372160 2.858091 4.089461 4.908891 4.700707 19 H 4.182788 3.846462 4.780595 5.364379 5.227820 20 H 2.635208 3.701736 4.430159 3.894160 2.867326 21 H 2.635584 3.181816 4.528568 4.737395 3.891841 22 H 3.762417 4.192685 5.298063 5.398092 4.716183 23 H 3.828068 3.394016 2.982466 3.079160 3.758046 6 7 8 9 10 6 O 0.000000 7 O 4.476977 0.000000 8 H 4.456717 2.837834 0.000000 9 H 2.828893 4.468318 2.656560 0.000000 10 C 4.147776 3.377920 3.376261 3.923418 0.000000 11 C 3.182073 4.767851 3.625049 2.477437 2.379756 12 C 4.468622 5.232264 3.379433 2.748201 2.889378 13 C 4.733453 3.248501 2.440304 3.669763 1.362252 14 C 5.163027 4.479863 2.628083 3.365810 2.508960 15 C 3.301331 4.202550 3.890593 3.417506 1.402651 16 H 4.554639 3.179895 3.996686 4.781324 1.072296 17 H 2.887546 5.511112 4.376720 2.553915 3.352389 18 H 4.618386 5.706178 3.463435 2.395672 3.838035 19 H 5.226896 6.126209 4.400371 3.744397 3.364402 20 H 5.493611 2.969296 2.556929 4.434276 2.104958 21 H 5.493927 4.513728 2.140421 3.281657 3.343302 22 H 6.133619 5.258436 3.575296 4.402707 3.012572 23 H 3.096383 4.584983 4.744018 4.036810 2.143772 11 12 13 14 15 11 C 0.000000 12 C 1.515036 0.000000 13 C 2.732277 2.559314 0.000000 14 C 2.564435 1.564097 1.515650 0.000000 15 C 1.365489 2.494696 2.392017 2.924227 0.000000 16 H 3.344365 3.960369 2.101202 3.462419 2.149591 17 H 1.074874 2.217961 3.794312 3.531416 2.115151 18 H 2.158218 1.082536 3.363618 2.203573 3.374463 19 H 2.087978 1.084827 3.195458 2.168085 2.894653 20 H 3.795340 3.535894 1.073711 2.217179 3.356521 21 H 3.280293 2.202334 2.144413 1.082349 3.796425 22 H 3.301060 2.171668 2.109066 1.083857 3.528850 23 H 2.122140 3.459564 3.347436 3.996442 1.072654 16 17 18 19 20 16 H 0.000000 17 H 4.226986 0.000000 18 H 4.906220 2.485160 0.000000 19 H 4.380799 2.602642 1.739872 0.000000 20 H 2.401922 4.848270 4.251264 4.141409 0.000000 21 H 4.229496 4.140489 2.357938 2.928683 2.510930 22 H 3.853129 4.244874 2.842252 2.263326 2.565924 23 H 2.465392 2.443142 4.267511 3.750312 4.215992 21 22 23 21 H 0.000000 22 H 1.736425 0.000000 23 H 4.856629 4.563180 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 0.340027 0.682849 1.093619 2 6 0 0.347775 -0.679653 1.131731 3 6 0 1.468621 -1.154407 0.289777 4 8 0 1.956560 -0.022245 -0.364113 5 6 0 1.444717 1.139318 0.214776 6 8 0 1.784285 -2.256348 -0.035292 7 8 0 1.886101 2.219457 -0.024114 8 1 0 -0.092582 1.340019 1.810199 9 1 0 -0.085931 -1.315914 1.867472 10 6 0 -0.777575 0.691717 -1.431657 11 6 0 -1.254699 -1.355769 -0.316581 12 6 0 -2.391261 -0.751140 0.482158 13 6 0 -1.234491 1.376274 -0.346143 14 6 0 -2.329457 0.810801 0.536176 15 6 0 -0.781597 -0.710904 -1.423326 16 1 0 -0.225131 1.221631 -2.182533 17 1 0 -1.093902 -2.412876 -0.206931 18 1 0 -2.445274 -1.179462 1.474885 19 1 0 -3.299640 -1.042201 -0.034543 20 1 0 -1.063732 2.434645 -0.286596 21 1 0 -2.210164 1.165465 1.551785 22 1 0 -3.270776 1.210970 0.177665 23 1 0 -0.220799 -1.243704 -2.166438 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2320621 0.9110382 0.6824615 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 827.0624811199 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=46074925. SCF Done: E(RHF) = -605.606139639 A.U. after 15 cycles Convg = 0.9810D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005253580 0.005597932 -0.007989864 2 6 -0.005052434 0.003783625 -0.008415963 3 6 0.020294817 -0.003185725 0.033361483 4 8 -0.008928763 0.001759854 -0.008744142 5 6 -0.001808743 -0.005363862 -0.002484347 6 8 -0.010095653 -0.001349895 -0.012054374 7 8 0.002471656 0.000999619 0.000121796 8 1 -0.000696155 0.000575097 0.000097423 9 1 0.000940231 0.001236129 -0.000634967 10 6 0.001908348 0.001935286 0.004038544 11 6 -0.001055965 -0.001873065 0.003557265 12 6 0.000871120 0.001985138 0.000702651 13 6 0.002443684 -0.002505831 -0.000356133 14 6 0.001635403 -0.001378969 -0.000424959 15 6 0.000333816 -0.001172447 -0.001440742 16 1 -0.001258042 -0.001740304 0.001025388 17 1 0.000442137 0.000715203 0.001266491 18 1 -0.000875555 0.001124443 0.000014460 19 1 0.001325744 -0.000020409 -0.000848812 20 1 0.000166212 0.000178816 -0.000546563 21 1 0.001561901 -0.001039622 0.000655277 22 1 0.000861052 -0.000558323 0.000676380 23 1 -0.000231229 0.000297309 -0.001576290 ------------------------------------------------------------------- Cartesian Forces: Max 0.033361483 RMS 0.005790504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010021414 RMS 0.002443848 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12520 -0.00230 0.01033 0.01472 0.01682 Eigenvalues --- 0.01796 0.02076 0.02190 0.02345 0.03012 Eigenvalues --- 0.03383 0.03588 0.04072 0.04796 0.05047 Eigenvalues --- 0.05439 0.05593 0.05677 0.06195 0.07708 Eigenvalues --- 0.09087 0.09503 0.09577 0.10074 0.11670 Eigenvalues --- 0.11922 0.14095 0.14681 0.14810 0.14922 Eigenvalues --- 0.15208 0.15497 0.16504 0.17269 0.19187 Eigenvalues --- 0.20820 0.22827 0.24302 0.27042 0.27163 Eigenvalues --- 0.29109 0.31275 0.31802 0.33049 0.34920 Eigenvalues --- 0.35412 0.35553 0.35894 0.36257 0.36718 Eigenvalues --- 0.36825 0.37435 0.37513 0.37623 0.37864 Eigenvalues --- 0.38976 0.43490 0.45938 0.47949 0.54026 Eigenvalues --- 0.55123 0.93234 1.05019 Eigenvectors required to have negative eigenvalues: R7 R4 D3 D31 D9 1 0.52346 0.52343 -0.17605 0.16752 0.15869 A13 D8 D41 D29 A15 1 0.15652 0.14677 0.14375 0.13872 -0.13554 RFO step: Lambda0=2.391287960D-04 Lambda=-9.77434102D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09536659 RMS(Int)= 0.01250808 Iteration 2 RMS(Cart)= 0.01222602 RMS(Int)= 0.00350562 Iteration 3 RMS(Cart)= 0.00023574 RMS(Int)= 0.00349574 Iteration 4 RMS(Cart)= 0.00000114 RMS(Int)= 0.00349574 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00349574 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57580 -0.00116 0.00000 -0.01997 -0.02053 2.55527 R2 2.80360 -0.00556 0.00000 -0.00471 -0.00878 2.79482 R3 2.01104 -0.00021 0.00000 -0.00181 -0.00181 2.00923 R4 4.23942 0.00612 0.00000 0.03625 0.03665 4.27607 R5 2.79691 0.00297 0.00000 0.00721 0.01098 2.80789 R6 2.01258 -0.00017 0.00000 -0.00143 -0.00143 2.01115 R7 4.27707 0.00348 0.00000 0.10483 0.10487 4.38194 R8 2.63713 -0.00010 0.00000 -0.00430 -0.00149 2.63564 R9 2.25154 0.00233 0.00000 0.00475 0.00475 2.25629 R10 2.63637 0.00167 0.00000 0.02007 0.01818 2.65455 R11 2.25075 0.00045 0.00000 0.00251 0.00251 2.25326 R12 5.29449 0.00233 0.00000 0.18542 0.18502 5.47951 R13 2.57428 0.00343 0.00000 -0.00213 -0.00182 2.57246 R14 2.65063 0.00031 0.00000 0.01843 0.01925 2.66988 R15 2.02635 0.00012 0.00000 0.00142 0.00142 2.02777 R16 2.86300 0.00138 0.00000 -0.00308 -0.00337 2.85963 R17 2.58040 -0.00260 0.00000 -0.02406 -0.02352 2.55688 R18 2.03122 -0.00089 0.00000 -0.00282 -0.00282 2.02840 R19 2.95571 -0.00247 0.00000 -0.00902 -0.00981 2.94591 R20 2.04570 -0.00063 0.00000 -0.00140 -0.00140 2.04430 R21 2.05003 0.00043 0.00000 0.00188 0.00188 2.05191 R22 2.86416 0.00272 0.00000 0.00991 0.00951 2.87368 R23 2.02902 0.00026 0.00000 0.00070 0.00070 2.02972 R24 2.04534 -0.00079 0.00000 -0.00185 -0.00185 2.04350 R25 2.04819 0.00091 0.00000 0.00144 0.00144 2.04964 R26 2.02702 -0.00095 0.00000 -0.00449 -0.00449 2.02253 A1 1.89640 -0.00052 0.00000 0.00539 0.00301 1.89941 A2 2.21525 0.00199 0.00000 -0.00008 0.00009 2.21534 A3 2.10780 -0.00160 0.00000 -0.02583 -0.02512 2.08268 A4 1.88497 0.00118 0.00000 0.00386 0.00896 1.89394 A5 2.23214 -0.00312 0.00000 -0.02476 -0.02698 2.20516 A6 2.10569 0.00202 0.00000 0.00953 0.00644 2.11213 A7 1.84534 -0.00108 0.00000 0.01343 0.00175 1.84709 A8 2.28168 0.00345 0.00000 0.03612 0.01140 2.29308 A9 2.12923 0.00104 0.00000 0.03195 0.00715 2.13637 A10 1.93132 -0.00107 0.00000 -0.00548 -0.00099 1.93033 A11 1.83673 0.00293 0.00000 0.00857 0.00694 1.84367 A12 2.31011 -0.00361 0.00000 -0.01530 -0.01378 2.29633 A13 1.27484 0.00080 0.00000 -0.04437 -0.04537 1.22947 A14 2.13635 0.00068 0.00000 0.00673 0.00465 2.14100 A15 1.48484 -0.00215 0.00000 0.04401 0.04285 1.52770 A16 1.89754 0.00170 0.00000 0.05779 0.05784 1.95538 A17 1.28439 0.00345 0.00000 0.01328 0.01307 1.29746 A18 1.73001 -0.00147 0.00000 -0.01953 -0.01899 1.71102 A19 1.49463 -0.00144 0.00000 0.02861 0.02873 1.52336 A20 2.09072 -0.00202 0.00000 -0.00915 -0.00987 2.08085 A21 2.07426 0.00312 0.00000 0.00923 0.00923 2.08349 A22 2.09418 -0.00110 0.00000 0.00529 0.00584 2.10002 A23 2.09296 -0.00085 0.00000 -0.01869 -0.02161 2.07135 A24 2.03861 0.00080 0.00000 0.01138 0.01315 2.05176 A25 2.08898 -0.00025 0.00000 0.00675 0.00789 2.09688 A26 1.96828 0.00101 0.00000 0.00003 -0.00541 1.96287 A27 1.94228 -0.00018 0.00000 0.01942 0.02157 1.96385 A28 1.84417 0.00038 0.00000 -0.01434 -0.01324 1.83094 A29 1.94488 -0.00084 0.00000 -0.00189 -0.00056 1.94432 A30 1.89385 -0.00061 0.00000 -0.01078 -0.00937 1.88448 A31 1.86382 0.00025 0.00000 0.00631 0.00569 1.86951 A32 2.11614 -0.00059 0.00000 0.02309 0.01993 2.13607 A33 2.07852 0.00065 0.00000 -0.01363 -0.01243 2.06609 A34 2.03797 -0.00032 0.00000 -0.01717 -0.01547 2.02250 A35 1.96169 -0.00035 0.00000 -0.01489 -0.01991 1.94178 A36 1.94334 -0.00081 0.00000 -0.00335 -0.00210 1.94124 A37 1.89965 -0.00020 0.00000 -0.00552 -0.00382 1.89583 A38 1.92236 0.00086 0.00000 0.00794 0.00922 1.93158 A39 1.87248 0.00070 0.00000 0.02449 0.02623 1.89871 A40 1.85992 -0.00015 0.00000 -0.00741 -0.00824 1.85169 A41 2.06924 0.00203 0.00000 -0.00092 -0.00220 2.06704 A42 2.08413 -0.00092 0.00000 -0.00780 -0.00693 2.07720 A43 2.10374 -0.00106 0.00000 0.00958 0.01011 2.11385 D1 0.01082 -0.00294 0.00000 -0.03345 -0.03318 -0.02237 D2 2.78171 -0.00209 0.00000 -0.06358 -0.06246 2.71925 D3 -2.75201 -0.00209 0.00000 0.03050 0.03056 -2.72145 D4 0.01889 -0.00124 0.00000 0.00037 0.00128 0.02017 D5 0.12681 -0.00065 0.00000 -0.02970 -0.02966 0.09715 D6 -3.01478 -0.00025 0.00000 0.04301 0.04177 -2.97301 D7 1.52061 -0.00379 0.00000 0.00079 -0.00009 1.52052 D8 2.91719 -0.00053 0.00000 -0.08296 -0.08194 2.83526 D9 -0.22440 -0.00014 0.00000 -0.01025 -0.01051 -0.23490 D10 -1.97219 -0.00367 0.00000 -0.05247 -0.05237 -2.02456 D11 -0.14479 0.00552 0.00000 0.08303 0.08353 -0.06126 D12 -3.03653 -0.01002 0.00000 -0.29184 -0.29087 2.95579 D13 -2.94764 0.00602 0.00000 0.11913 0.11946 -2.82819 D14 0.44381 -0.00952 0.00000 -0.25574 -0.25494 0.18886 D15 0.23173 -0.00663 0.00000 -0.10710 -0.10617 0.12556 D16 -3.13264 0.00769 0.00000 0.22820 0.22722 -2.90542 D17 -0.22410 0.00426 0.00000 0.08695 0.08563 -0.13847 D18 2.91749 0.00391 0.00000 0.02331 0.02216 2.93965 D19 -1.46191 0.00464 0.00000 0.12126 0.12090 -1.34101 D20 0.78424 -0.00518 0.00000 -0.04106 -0.04095 0.74329 D21 -1.28408 -0.00352 0.00000 -0.03667 -0.03555 -1.31963 D22 2.90997 -0.00220 0.00000 -0.04600 -0.04514 2.86484 D23 2.66188 -0.00148 0.00000 -0.03894 -0.04144 2.62044 D24 0.59355 0.00018 0.00000 -0.03454 -0.03603 0.55752 D25 -1.49558 0.00151 0.00000 -0.04388 -0.04562 -1.54120 D26 -1.48160 -0.00131 0.00000 -0.00990 -0.00940 -1.49100 D27 2.73326 0.00035 0.00000 -0.00550 -0.00399 2.72927 D28 0.64413 0.00167 0.00000 -0.01484 -0.01358 0.63055 D29 -2.13287 -0.00156 0.00000 0.02805 0.02854 -2.10433 D30 1.35577 -0.00062 0.00000 0.05714 0.05739 1.41316 D31 -0.54023 -0.00078 0.00000 0.01498 0.01617 -0.52405 D32 2.94841 0.00016 0.00000 0.04407 0.04502 2.99343 D33 2.83507 -0.00063 0.00000 -0.01149 -0.01101 2.82406 D34 0.04053 0.00030 0.00000 0.01760 0.01784 0.05836 D35 1.33592 0.00293 0.00000 0.05431 0.05451 1.39043 D36 -1.56373 0.00285 0.00000 0.04905 0.04857 -1.51515 D37 0.00519 -0.00019 0.00000 0.04998 0.05004 0.05523 D38 -2.89445 -0.00027 0.00000 0.04471 0.04410 -2.85035 D39 2.91039 0.00023 0.00000 0.07726 0.07791 2.98830 D40 0.01075 0.00015 0.00000 0.07199 0.07197 0.08272 D41 -0.62011 -0.00047 0.00000 -0.15046 -0.15081 -0.77092 D42 -2.82058 0.00000 0.00000 -0.16354 -0.16326 -2.98385 D43 1.44600 -0.00042 0.00000 -0.17254 -0.17310 1.27290 D44 2.89524 0.00044 0.00000 -0.15056 -0.15110 2.74414 D45 0.69477 0.00091 0.00000 -0.16364 -0.16355 0.53121 D46 -1.32183 0.00048 0.00000 -0.17264 -0.17339 -1.49522 D47 0.59084 0.00058 0.00000 0.01493 0.01339 0.60423 D48 -2.79551 0.00069 0.00000 0.01775 0.01698 -2.77853 D49 -2.93530 -0.00013 0.00000 0.01580 0.01459 -2.92071 D50 -0.03846 -0.00002 0.00000 0.01862 0.01817 -0.02029 D51 0.10853 -0.00032 0.00000 0.19786 0.19716 0.30568 D52 -2.05779 -0.00057 0.00000 0.20114 0.20141 -1.85638 D53 2.18020 0.00021 0.00000 0.21555 0.21498 2.39518 D54 2.30760 -0.00043 0.00000 0.22241 0.22142 2.52902 D55 0.14129 -0.00069 0.00000 0.22570 0.22567 0.36696 D56 -1.90391 0.00009 0.00000 0.24010 0.23925 -1.66467 D57 -1.92830 -0.00099 0.00000 0.22240 0.22229 -1.70601 D58 2.18857 -0.00124 0.00000 0.22568 0.22654 2.41512 D59 0.14337 -0.00046 0.00000 0.24009 0.24012 0.38349 D60 0.44426 0.00103 0.00000 -0.14556 -0.14508 0.29918 D61 2.62216 0.00037 0.00000 -0.15483 -0.15544 2.46672 D62 -1.64330 0.00103 0.00000 -0.14587 -0.14530 -1.78860 D63 -3.03670 0.00030 0.00000 -0.17357 -0.17290 3.07358 D64 -0.85880 -0.00036 0.00000 -0.18285 -0.18326 -1.04206 D65 1.15893 0.00030 0.00000 -0.17389 -0.17313 0.98580 Item Value Threshold Converged? Maximum Force 0.010021 0.000450 NO RMS Force 0.002444 0.000300 NO Maximum Displacement 0.399449 0.001800 NO RMS Displacement 0.101400 0.001200 NO Predicted change in Energy=-9.059097D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.154420 0.710294 -1.193140 2 6 0 -0.376345 -0.623206 -1.162283 3 6 0 -1.650856 -0.872840 -0.440402 4 8 0 -2.088931 0.375561 0.001002 5 6 0 -1.280779 1.397205 -0.524729 6 8 0 -2.310356 -1.861057 -0.321784 7 8 0 -1.574631 2.550679 -0.454705 8 1 0 0.435968 1.243496 -1.898556 9 1 0 0.023635 -1.344915 -1.834434 10 6 0 0.714564 0.661326 1.446303 11 6 0 0.914253 -1.526135 0.539484 12 6 0 2.266923 -1.206581 -0.058934 13 6 0 1.410898 1.145982 0.381725 14 6 0 2.437957 0.311817 -0.367812 15 6 0 0.427511 -0.720508 1.511478 16 1 0 0.232042 1.347043 2.115929 17 1 0 0.553651 -2.532491 0.442717 18 1 0 2.490121 -1.813429 -0.926231 19 1 0 2.983539 -1.474553 0.711561 20 1 0 1.502532 2.210671 0.273581 21 1 0 2.383374 0.503697 -1.430624 22 1 0 3.430891 0.618699 -0.057481 23 1 0 -0.332028 -1.061786 2.183878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352192 0.000000 3 C 2.304831 1.485869 0.000000 4 O 2.297902 2.298634 1.394723 0.000000 5 C 1.478954 2.303592 2.301559 1.404727 0.000000 6 O 3.466866 2.445222 1.193978 2.270612 3.423081 7 O 2.439120 3.465559 3.424397 2.281077 1.192374 8 H 1.063237 2.164839 3.310577 3.276697 2.204143 9 H 2.160288 1.064253 2.229373 3.285087 3.306969 10 C 2.779243 3.105612 3.392422 3.167039 2.899634 11 C 3.024180 2.318823 2.822545 3.595209 3.807445 12 C 3.289945 2.923110 3.950430 4.634677 4.425252 13 C 2.262796 2.950970 3.758440 3.603790 2.851298 14 C 2.749612 3.070138 4.257590 4.542334 3.877072 15 C 3.114610 2.793680 2.855284 3.132951 3.398397 16 H 3.391865 3.872815 3.874018 3.286885 3.043718 17 H 3.700412 2.662008 2.897273 3.954127 4.443376 18 H 3.665244 3.112712 4.274158 5.159375 4.968808 19 H 4.271794 3.940166 4.813179 5.445895 5.287704 20 H 2.673554 3.690900 4.467848 4.042342 3.007631 21 H 2.557240 2.992986 4.376117 4.697603 3.878790 22 H 3.761990 4.154271 5.309941 5.525484 4.798357 23 H 3.817861 3.375072 2.943103 3.149226 3.779327 6 7 8 9 10 6 O 0.000000 7 O 4.474637 0.000000 8 H 4.434721 2.799275 0.000000 9 H 2.828785 4.431000 2.621831 0.000000 10 C 4.317254 3.524755 3.406556 3.907124 0.000000 11 C 3.354409 4.878870 3.720706 2.541954 2.376380 12 C 4.631297 5.388058 3.569241 2.864241 2.857382 13 C 4.835798 3.403847 2.481870 3.611153 1.361287 14 C 5.222066 4.595749 2.686850 3.274857 2.526510 15 C 3.486777 4.309885 3.935189 3.427554 1.412838 16 H 4.764256 3.364665 4.020995 4.784918 1.073049 17 H 3.039378 5.583329 4.444489 2.622341 3.351648 18 H 4.838615 5.982473 3.809167 2.669811 3.860820 19 H 5.407635 6.191896 4.548694 3.906396 3.201573 20 H 5.609950 3.180399 2.605987 4.390108 2.096817 21 H 5.371469 4.561617 2.135100 3.024697 3.329637 22 H 6.259470 5.380110 3.570644 4.315407 3.105096 23 H 3.291042 4.642853 4.750832 4.043945 2.146738 11 12 13 14 15 11 C 0.000000 12 C 1.513253 0.000000 13 C 2.722454 2.541950 0.000000 14 C 2.554002 1.558907 1.520685 0.000000 15 C 1.353043 2.466961 2.393152 2.939272 0.000000 16 H 3.347498 3.923234 2.106560 3.479472 2.162946 17 H 1.073382 2.223734 3.777533 3.506801 2.107473 18 H 2.171225 1.081797 3.410803 2.198004 3.375094 19 H 2.077069 1.085822 3.073953 2.157272 2.782397 20 H 3.792162 3.517452 1.074083 2.211798 3.358551 21 H 3.187454 2.195483 2.154726 1.081372 3.738989 22 H 3.360082 2.164826 2.133378 1.084620 3.643543 23 H 2.114916 3.435945 3.340626 4.008830 1.070276 16 17 18 19 20 16 H 0.000000 17 H 4.237199 0.000000 18 H 4.933785 2.478101 0.000000 19 H 4.183825 2.663807 1.743749 0.000000 20 H 2.398801 4.840099 4.313729 3.995758 0.000000 21 H 4.232907 4.009455 2.373790 2.977016 2.567870 22 H 3.935332 4.296360 2.748640 2.274479 2.522409 23 H 2.474923 2.445208 4.266411 3.651175 4.209966 21 22 23 21 H 0.000000 22 H 1.730907 0.000000 23 H 4.784220 4.691192 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 0.412359 0.708750 1.044986 2 6 0 0.356979 -0.641620 1.088086 3 6 0 1.420112 -1.185901 0.204166 4 8 0 2.018608 -0.078917 -0.397199 5 6 0 1.527067 1.112765 0.160958 6 8 0 1.841625 -2.294535 0.066907 7 8 0 2.028457 2.174796 -0.045080 8 1 0 0.063810 1.386398 1.786458 9 1 0 -0.062198 -1.231111 1.868744 10 6 0 -0.871114 0.716849 -1.420136 11 6 0 -1.349154 -1.335054 -0.320884 12 6 0 -2.494231 -0.712025 0.447602 13 6 0 -1.272591 1.386276 -0.304885 14 6 0 -2.307243 0.821549 0.655876 15 6 0 -0.878808 -0.695964 -1.416814 16 1 0 -0.378916 1.254069 -2.207899 17 1 0 -1.184608 -2.388755 -0.199281 18 1 0 -2.687700 -1.216952 1.384567 19 1 0 -3.366554 -0.860792 -0.181628 20 1 0 -1.131975 2.450542 -0.269962 21 1 0 -2.041599 1.048119 1.679333 22 1 0 -3.256734 1.313876 0.475648 23 1 0 -0.323294 -1.219887 -2.166748 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2414995 0.8638180 0.6551316 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 819.7984928634 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=46074925. SCF Done: E(RHF) = -605.606981113 A.U. after 16 cycles Convg = 0.4882D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006632627 0.004307073 -0.006378440 2 6 -0.003762719 -0.003063900 -0.003644014 3 6 -0.007740027 0.002381202 -0.014501018 4 8 0.005104135 0.004098311 0.004844154 5 6 -0.008003778 -0.003869690 -0.002392638 6 8 0.007147881 0.001866142 0.005932505 7 8 0.003078289 -0.004325160 0.003944672 8 1 0.002744706 0.000556613 0.001162864 9 1 0.001919583 -0.002626681 0.002311433 10 6 0.005704951 -0.001664738 0.001390653 11 6 0.002049881 -0.008681979 0.001901279 12 6 0.002034253 0.003831455 -0.001264438 13 6 0.008414960 0.005592494 0.006707871 14 6 -0.001433001 -0.004395195 -0.000888104 15 6 -0.004868191 0.008520676 0.001689606 16 1 -0.001981433 -0.001771896 -0.000794060 17 1 0.000811143 -0.000730688 0.001684809 18 1 -0.002437735 0.000766664 -0.000679151 19 1 0.001302204 -0.000900372 -0.001620087 20 1 -0.001382251 0.000566136 -0.002198233 21 1 0.000725143 -0.000226239 0.000021332 22 1 -0.001111409 0.000739387 0.002547090 23 1 -0.001683958 -0.000969614 0.000221915 ------------------------------------------------------------------- Cartesian Forces: Max 0.014501018 RMS 0.004132698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006499403 RMS 0.001945853 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12401 0.00101 0.01034 0.01486 0.01684 Eigenvalues --- 0.01853 0.02076 0.02244 0.02352 0.03063 Eigenvalues --- 0.03472 0.03662 0.04050 0.04775 0.05175 Eigenvalues --- 0.05503 0.05635 0.06230 0.06440 0.07767 Eigenvalues --- 0.08952 0.09317 0.09517 0.10071 0.11490 Eigenvalues --- 0.11837 0.13715 0.14660 0.14742 0.14756 Eigenvalues --- 0.15156 0.15492 0.16488 0.17304 0.19221 Eigenvalues --- 0.20624 0.22939 0.24879 0.27026 0.27085 Eigenvalues --- 0.29014 0.31391 0.31747 0.33005 0.34920 Eigenvalues --- 0.35410 0.35552 0.35894 0.36264 0.36718 Eigenvalues --- 0.36826 0.37438 0.37515 0.37625 0.37873 Eigenvalues --- 0.39097 0.43571 0.45848 0.48097 0.53936 Eigenvalues --- 0.55211 0.93262 1.05055 Eigenvectors required to have negative eigenvalues: R7 R4 D3 D31 D9 1 0.53020 0.52434 -0.17434 0.17099 0.15732 A13 D29 D8 D41 R1 1 0.15462 0.14207 0.13974 0.13653 -0.13178 RFO step: Lambda0=5.895896232D-04 Lambda=-4.52538886D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04209897 RMS(Int)= 0.00122835 Iteration 2 RMS(Cart)= 0.00139415 RMS(Int)= 0.00041318 Iteration 3 RMS(Cart)= 0.00000099 RMS(Int)= 0.00041318 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55527 0.00314 0.00000 0.02241 0.02235 2.57762 R2 2.79482 0.00092 0.00000 0.00257 0.00220 2.79702 R3 2.00923 0.00103 0.00000 0.00229 0.00229 2.01152 R4 4.27607 0.00650 0.00000 -0.02923 -0.02924 4.24683 R5 2.80789 -0.00268 0.00000 -0.00765 -0.00733 2.80056 R6 2.01115 0.00104 0.00000 0.00207 0.00207 2.01322 R7 4.38194 0.00384 0.00000 -0.07435 -0.07433 4.30761 R8 2.63564 0.00095 0.00000 0.00121 0.00147 2.63711 R9 2.25629 -0.00490 0.00000 -0.00354 -0.00354 2.25275 R10 2.65455 -0.00574 0.00000 -0.01406 -0.01420 2.64035 R11 2.25326 -0.00471 0.00000 -0.00304 -0.00304 2.25022 R12 5.47951 0.00036 0.00000 -0.04358 -0.04359 5.43592 R13 2.57246 0.00148 0.00000 0.01167 0.01163 2.58409 R14 2.66988 -0.00117 0.00000 -0.01931 -0.01916 2.65071 R15 2.02777 -0.00074 0.00000 -0.00156 -0.00156 2.02621 R16 2.85963 0.00202 0.00000 0.00766 0.00782 2.86746 R17 2.55688 0.00420 0.00000 0.01978 0.01998 2.57686 R18 2.02840 0.00026 0.00000 0.00036 0.00036 2.02876 R19 2.94591 -0.00148 0.00000 -0.00552 -0.00569 2.94022 R20 2.04430 -0.00039 0.00000 -0.00091 -0.00091 2.04339 R21 2.05191 -0.00007 0.00000 -0.00037 -0.00037 2.05153 R22 2.87368 0.00048 0.00000 -0.00020 -0.00047 2.87321 R23 2.02972 0.00066 0.00000 0.00082 0.00082 2.03055 R24 2.04350 -0.00010 0.00000 -0.00020 -0.00020 2.04330 R25 2.04964 -0.00008 0.00000 0.00009 0.00009 2.04973 R26 2.02253 0.00164 0.00000 0.00314 0.00314 2.02567 A1 1.89941 -0.00013 0.00000 -0.00429 -0.00447 1.89493 A2 2.21534 0.00012 0.00000 0.00124 0.00111 2.21645 A3 2.08268 0.00107 0.00000 0.01423 0.01420 2.09688 A4 1.89394 -0.00296 0.00000 -0.00776 -0.00725 1.88669 A5 2.20516 0.00364 0.00000 0.01551 0.01525 2.22042 A6 2.11213 0.00028 0.00000 -0.00112 -0.00148 2.11064 A7 1.84709 0.00273 0.00000 0.00559 0.00437 1.85146 A8 2.29308 -0.00182 0.00000 0.00342 0.00087 2.29396 A9 2.13637 -0.00005 0.00000 0.00394 0.00139 2.13776 A10 1.93033 -0.00115 0.00000 -0.00083 -0.00021 1.93012 A11 1.84367 0.00126 0.00000 0.00364 0.00335 1.84702 A12 2.29633 -0.00150 0.00000 0.00191 0.00170 2.29803 A13 1.22947 0.00266 0.00000 0.01019 0.01020 1.23967 A14 2.14100 0.00045 0.00000 -0.00233 -0.00302 2.13798 A15 1.52770 -0.00191 0.00000 -0.00574 -0.00594 1.52175 A16 1.95538 -0.00312 0.00000 -0.04167 -0.04168 1.91370 A17 1.29746 0.00051 0.00000 -0.00555 -0.00555 1.29191 A18 1.71102 -0.00142 0.00000 -0.00427 -0.00420 1.70681 A19 1.52336 0.00010 0.00000 -0.01950 -0.01953 1.50383 A20 2.08085 0.00136 0.00000 0.00299 0.00265 2.08350 A21 2.08349 0.00087 0.00000 0.00459 0.00440 2.08789 A22 2.10002 -0.00248 0.00000 -0.01431 -0.01435 2.08567 A23 2.07135 -0.00201 0.00000 0.00506 0.00453 2.07588 A24 2.05176 0.00130 0.00000 -0.00324 -0.00306 2.04870 A25 2.09688 0.00089 0.00000 -0.00824 -0.00808 2.08880 A26 1.96287 0.00050 0.00000 0.00244 0.00150 1.96438 A27 1.96385 -0.00094 0.00000 -0.01541 -0.01509 1.94875 A28 1.83094 0.00059 0.00000 0.01684 0.01699 1.84792 A29 1.94432 0.00046 0.00000 -0.00471 -0.00455 1.93978 A30 1.88448 -0.00075 0.00000 0.00427 0.00441 1.88890 A31 1.86951 0.00012 0.00000 -0.00135 -0.00138 1.86813 A32 2.13607 -0.00231 0.00000 -0.01592 -0.01670 2.11937 A33 2.06609 0.00168 0.00000 0.00810 0.00835 2.07445 A34 2.02250 0.00102 0.00000 0.00435 0.00482 2.02733 A35 1.94178 0.00223 0.00000 0.01102 0.00978 1.95156 A36 1.94124 -0.00098 0.00000 -0.00475 -0.00447 1.93677 A37 1.89583 0.00006 0.00000 0.00257 0.00303 1.89886 A38 1.93158 -0.00054 0.00000 -0.00217 -0.00180 1.92978 A39 1.89871 -0.00169 0.00000 -0.01466 -0.01425 1.88446 A40 1.85169 0.00081 0.00000 0.00752 0.00733 1.85902 A41 2.06704 0.00087 0.00000 -0.00223 -0.00243 2.06461 A42 2.07720 0.00042 0.00000 0.00743 0.00751 2.08471 A43 2.11385 -0.00118 0.00000 -0.00681 -0.00667 2.10718 D1 -0.02237 0.00090 0.00000 0.01750 0.01747 -0.00489 D2 2.71925 0.00323 0.00000 0.03380 0.03392 2.75317 D3 -2.72145 -0.00192 0.00000 -0.01315 -0.01314 -2.73459 D4 0.02017 0.00040 0.00000 0.00315 0.00330 0.02347 D5 0.09715 0.00049 0.00000 0.00179 0.00177 0.09892 D6 -2.97301 -0.00300 0.00000 -0.05063 -0.05075 -3.02376 D7 1.52052 -0.00125 0.00000 -0.00264 -0.00272 1.51780 D8 2.83526 0.00281 0.00000 0.02639 0.02651 2.86177 D9 -0.23490 -0.00067 0.00000 -0.02603 -0.02601 -0.26092 D10 -2.02456 0.00107 0.00000 0.02196 0.02202 -2.00254 D11 -0.06126 -0.00174 0.00000 -0.02997 -0.02988 -0.09114 D12 2.95579 0.00631 0.00000 0.09133 0.09137 3.04716 D13 -2.82819 -0.00490 0.00000 -0.04988 -0.04977 -2.87796 D14 0.18886 0.00316 0.00000 0.07142 0.07148 0.26034 D15 0.12556 0.00214 0.00000 0.03193 0.03205 0.15761 D16 -2.90542 -0.00483 0.00000 -0.07574 -0.07564 -2.98106 D17 -0.13847 -0.00147 0.00000 -0.02163 -0.02163 -0.16010 D18 2.93965 0.00152 0.00000 0.02514 0.02510 2.96475 D19 -1.34101 -0.00346 0.00000 -0.02995 -0.02993 -1.37093 D20 0.74329 -0.00145 0.00000 -0.00134 -0.00142 0.74187 D21 -1.31963 -0.00321 0.00000 -0.00542 -0.00519 -1.32481 D22 2.86484 -0.00068 0.00000 0.01180 0.01185 2.87668 D23 2.62044 0.00022 0.00000 0.00318 0.00281 2.62325 D24 0.55752 -0.00154 0.00000 -0.00091 -0.00096 0.55657 D25 -1.54120 0.00099 0.00000 0.01631 0.01608 -1.52512 D26 -1.49100 -0.00087 0.00000 -0.01142 -0.01141 -1.50241 D27 2.72927 -0.00263 0.00000 -0.01550 -0.01518 2.71408 D28 0.63055 -0.00010 0.00000 0.00171 0.00185 0.63240 D29 -2.10433 0.00185 0.00000 -0.03209 -0.03187 -2.13620 D30 1.41316 0.00039 0.00000 -0.02250 -0.02241 1.39074 D31 -0.52405 0.00010 0.00000 -0.04104 -0.04069 -0.56474 D32 2.99343 -0.00137 0.00000 -0.03144 -0.03123 2.96221 D33 2.82406 0.00177 0.00000 -0.00290 -0.00250 2.82157 D34 0.05836 0.00030 0.00000 0.00669 0.00696 0.06533 D35 1.39043 0.00062 0.00000 -0.01581 -0.01567 1.37476 D36 -1.51515 0.00028 0.00000 -0.00745 -0.00748 -1.52263 D37 0.05523 0.00079 0.00000 -0.00717 -0.00704 0.04819 D38 -2.85035 0.00045 0.00000 0.00119 0.00116 -2.84920 D39 2.98830 -0.00049 0.00000 -0.04336 -0.04292 2.94538 D40 0.08272 -0.00083 0.00000 -0.03500 -0.03472 0.04800 D41 -0.77092 0.00177 0.00000 0.04825 0.04815 -0.72277 D42 -2.98385 0.00151 0.00000 0.06538 0.06534 -2.91851 D43 1.27290 0.00148 0.00000 0.06472 0.06464 1.33754 D44 2.74414 0.00108 0.00000 0.06823 0.06820 2.81234 D45 0.53121 0.00082 0.00000 0.08536 0.08539 0.61660 D46 -1.49522 0.00080 0.00000 0.08470 0.08469 -1.41053 D47 0.60423 -0.00167 0.00000 0.00485 0.00473 0.60896 D48 -2.77853 -0.00110 0.00000 -0.00168 -0.00157 -2.78010 D49 -2.92071 -0.00090 0.00000 -0.01446 -0.01461 -2.93532 D50 -0.02029 -0.00033 0.00000 -0.02099 -0.02091 -0.04120 D51 0.30568 -0.00010 0.00000 -0.08560 -0.08575 0.21993 D52 -1.85638 -0.00032 0.00000 -0.08736 -0.08727 -1.94365 D53 2.39518 -0.00078 0.00000 -0.09533 -0.09545 2.29974 D54 2.52902 -0.00059 0.00000 -0.10832 -0.10850 2.42052 D55 0.36696 -0.00081 0.00000 -0.11007 -0.11002 0.25694 D56 -1.66467 -0.00127 0.00000 -0.11804 -0.11819 -1.78286 D57 -1.70601 -0.00064 0.00000 -0.11002 -0.11008 -1.81609 D58 2.41512 -0.00086 0.00000 -0.11178 -0.11160 2.30352 D59 0.38349 -0.00132 0.00000 -0.11975 -0.11977 0.26372 D60 0.29918 -0.00028 0.00000 0.08664 0.08675 0.38593 D61 2.46672 -0.00033 0.00000 0.08686 0.08671 2.55343 D62 -1.78860 -0.00064 0.00000 0.08611 0.08623 -1.70237 D63 3.07358 0.00131 0.00000 0.07816 0.07840 -3.13121 D64 -1.04206 0.00126 0.00000 0.07838 0.07836 -0.96370 D65 0.98580 0.00095 0.00000 0.07763 0.07788 1.06368 Item Value Threshold Converged? Maximum Force 0.006499 0.000450 NO RMS Force 0.001946 0.000300 NO Maximum Displacement 0.195188 0.001800 NO RMS Displacement 0.042067 0.001200 NO Predicted change in Energy=-2.476777D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.147237 0.700175 -1.201182 2 6 0 -0.369945 -0.644961 -1.161757 3 6 0 -1.648682 -0.879258 -0.450255 4 8 0 -2.069213 0.369168 0.010190 5 6 0 -1.272406 1.384294 -0.525366 6 8 0 -2.272858 -1.876381 -0.257228 7 8 0 -1.547566 2.537790 -0.417390 8 1 0 0.458382 1.228951 -1.898804 9 1 0 0.040417 -1.385320 -1.808626 10 6 0 0.705539 0.673848 1.438720 11 6 0 0.894445 -1.510493 0.525917 12 6 0 2.245516 -1.201461 -0.091813 13 6 0 1.398991 1.157847 0.364122 14 6 0 2.453356 0.320104 -0.341729 15 6 0 0.417809 -0.697109 1.511145 16 1 0 0.197165 1.355274 2.092081 17 1 0 0.535902 -2.519558 0.449792 18 1 0 2.410677 -1.771296 -0.995831 19 1 0 2.985115 -1.530904 0.631402 20 1 0 1.471136 2.221498 0.229832 21 1 0 2.467204 0.540018 -1.400308 22 1 0 3.424522 0.608476 0.045808 23 1 0 -0.338755 -1.041733 2.187823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364018 0.000000 3 C 2.304959 1.481991 0.000000 4 O 2.295861 2.299875 1.395501 0.000000 5 C 1.480118 2.310261 2.295842 1.397213 0.000000 6 O 3.471016 2.440419 1.192103 2.270566 3.421228 7 O 2.439688 3.474303 3.418702 2.271093 1.190767 8 H 1.064450 2.177363 3.313994 3.282106 2.214970 9 H 2.180251 1.065349 2.225831 3.291938 3.322804 10 C 2.774348 3.107798 3.394514 3.135726 2.876566 11 C 2.992495 2.279489 2.796223 3.547163 3.765664 12 C 3.251490 2.880123 3.923910 4.592838 4.387467 13 C 2.247323 2.950857 3.755172 3.574314 2.824682 14 C 2.765176 3.094321 4.275156 4.536505 3.879113 15 C 3.102967 2.787056 2.854935 3.094364 3.366963 16 H 3.375403 3.861348 3.855354 3.231585 3.001917 17 H 3.682266 2.632824 2.876296 3.914666 4.411459 18 H 3.562761 3.004667 4.191871 5.065874 4.872801 19 H 4.260013 3.905988 4.802780 5.435292 5.288003 20 H 2.642225 3.680039 4.450895 4.001679 2.966185 21 H 2.626901 3.083910 4.456171 4.753712 3.932304 22 H 3.784292 4.174602 5.310069 5.499060 4.794713 23 H 3.815269 3.373141 2.949875 3.118847 3.757486 6 7 8 9 10 6 O 0.000000 7 O 4.476227 0.000000 8 H 4.449442 2.816288 0.000000 9 H 2.828289 4.455112 2.649008 0.000000 10 C 4.272091 3.463511 3.392387 3.902284 0.000000 11 C 3.283139 4.820979 3.684287 2.489000 2.374919 12 C 4.571497 5.336241 3.516527 2.800663 2.868944 13 C 4.803654 3.346222 2.451659 3.610299 1.367440 14 C 5.212368 4.575066 2.688941 3.298868 2.519920 15 C 3.428923 4.248119 3.916517 3.411296 1.402697 16 H 4.697218 3.277174 4.001419 4.769794 1.072224 17 H 2.966933 5.538016 4.424165 2.575355 3.347327 18 H 4.742582 5.879669 3.691652 2.535300 3.848801 19 H 5.343716 6.180569 4.516981 3.827032 3.272486 20 H 5.572013 3.103465 2.557715 4.383081 2.107788 21 H 5.441857 4.590818 2.181397 3.124572 3.343868 22 H 6.223061 5.353361 3.600624 4.343538 3.055707 23 H 3.227330 4.589264 4.742568 4.029072 2.143578 11 12 13 14 15 11 C 0.000000 12 C 1.517393 0.000000 13 C 2.720437 2.547707 0.000000 14 C 2.556188 1.555897 1.520435 0.000000 15 C 1.363617 2.482812 2.391494 2.934505 0.000000 16 H 3.339414 3.937261 2.114050 3.476407 2.144398 17 H 1.073574 2.225645 3.778302 3.516648 2.112283 18 H 2.163954 1.081314 3.384207 2.191718 3.377919 19 H 2.093429 1.085624 3.133147 2.157773 2.839054 20 H 3.787874 3.524169 1.074520 2.215115 3.357012 21 H 3.223120 2.189532 2.153138 1.081268 3.769226 22 H 3.334940 2.164455 2.122713 1.084670 3.590556 23 H 2.121898 3.449740 3.344219 4.006135 1.071936 16 17 18 19 20 16 H 0.000000 17 H 4.222106 0.000000 18 H 4.920394 2.482842 0.000000 19 H 4.270395 2.647463 1.742313 0.000000 20 H 2.416882 4.837423 4.281050 4.066191 0.000000 21 H 4.244349 4.063718 2.347119 2.946997 2.544972 22 H 3.893684 4.276906 2.788585 2.261182 2.539966 23 H 2.458052 2.443306 4.269343 3.702681 4.214037 21 22 23 21 H 0.000000 22 H 1.735625 0.000000 23 H 4.821828 4.633970 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 0.388749 0.703030 1.065680 2 6 0 0.346884 -0.659997 1.096536 3 6 0 1.435741 -1.173740 0.232386 4 8 0 2.007701 -0.055046 -0.374908 5 6 0 1.506057 1.120621 0.189329 6 8 0 1.825318 -2.281911 0.029170 7 8 0 1.972761 2.191313 -0.042471 8 1 0 0.006177 1.372363 1.799632 9 1 0 -0.091677 -1.274389 1.848304 10 6 0 -0.845230 0.721678 -1.419064 11 6 0 -1.298950 -1.338075 -0.327370 12 6 0 -2.458263 -0.741300 0.448732 13 6 0 -1.264098 1.381972 -0.297256 14 6 0 -2.336906 0.801414 0.610355 15 6 0 -0.833849 -0.680944 -1.427966 16 1 0 -0.323580 1.258800 -2.186558 17 1 0 -1.128462 -2.393236 -0.226718 18 1 0 -2.587816 -1.224845 1.407189 19 1 0 -3.347710 -0.952430 -0.136833 20 1 0 -1.114425 2.444160 -0.234430 21 1 0 -2.148162 1.068855 1.640885 22 1 0 -3.284289 1.256502 0.342271 23 1 0 -0.267109 -1.198581 -2.176234 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2405921 0.8784655 0.6633554 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 822.1976651946 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=46074925. SCF Done: E(RHF) = -605.609402414 A.U. after 15 cycles Convg = 0.2271D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001841844 -0.000728508 -0.004687184 2 6 -0.001314631 0.002312921 -0.002754445 3 6 0.000124566 -0.000004373 0.000350225 4 8 0.000713609 0.000434962 -0.000304690 5 6 -0.002474705 -0.003788361 -0.000303915 6 8 0.001232697 0.000549347 0.000353845 7 8 0.001450992 0.000463028 0.001358321 8 1 0.000441041 0.000165468 0.000383240 9 1 0.000252075 0.000027347 0.000362234 10 6 0.002107256 0.001835738 0.000271710 11 6 0.000763815 -0.003657526 0.003994720 12 6 -0.000489700 0.000569408 -0.000174875 13 6 0.003971070 0.001868199 0.004734613 14 6 -0.001733389 -0.000419630 -0.000835172 15 6 -0.000881680 0.001183492 -0.001841320 16 1 -0.000702900 -0.000089764 -0.000242811 17 1 0.000705740 -0.000435629 0.000834897 18 1 -0.001375983 0.000191374 -0.000651792 19 1 -0.000111895 -0.001117374 -0.000815209 20 1 -0.000689712 -0.000103692 -0.000751535 21 1 0.000729683 0.000552475 -0.000178156 22 1 -0.000649925 0.000331709 0.001127979 23 1 -0.000226180 -0.000140610 -0.000230679 ------------------------------------------------------------------- Cartesian Forces: Max 0.004734613 RMS 0.001561898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003155661 RMS 0.000973454 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12134 0.00031 0.01067 0.01491 0.01685 Eigenvalues --- 0.01869 0.02068 0.02232 0.02346 0.03051 Eigenvalues --- 0.03499 0.03652 0.04019 0.04745 0.05180 Eigenvalues --- 0.05486 0.05624 0.06220 0.06331 0.07719 Eigenvalues --- 0.09019 0.09401 0.09495 0.10075 0.11751 Eigenvalues --- 0.11843 0.13911 0.14595 0.14668 0.14839 Eigenvalues --- 0.15135 0.15469 0.16492 0.17256 0.19170 Eigenvalues --- 0.20700 0.22943 0.25085 0.27039 0.27120 Eigenvalues --- 0.29020 0.31354 0.31760 0.32984 0.34920 Eigenvalues --- 0.35411 0.35555 0.35894 0.36268 0.36718 Eigenvalues --- 0.36826 0.37438 0.37515 0.37624 0.37872 Eigenvalues --- 0.39072 0.43472 0.45866 0.48048 0.53963 Eigenvalues --- 0.55219 0.93263 1.05051 Eigenvectors required to have negative eigenvalues: R4 R7 D3 D31 A13 1 0.52113 0.51917 -0.17952 0.16356 0.15747 D9 D41 D8 A15 D29 1 0.15660 0.14942 0.14734 -0.13459 0.13428 RFO step: Lambda0=4.092944203D-04 Lambda=-2.04320137D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07847760 RMS(Int)= 0.00368793 Iteration 2 RMS(Cart)= 0.00441337 RMS(Int)= 0.00071863 Iteration 3 RMS(Cart)= 0.00000781 RMS(Int)= 0.00071860 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00071860 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57762 -0.00224 0.00000 0.01680 0.01700 2.59462 R2 2.79702 0.00097 0.00000 0.00155 0.00156 2.79858 R3 2.01152 0.00008 0.00000 0.00075 0.00075 2.01227 R4 4.24683 0.00316 0.00000 -0.04846 -0.04836 4.19846 R5 2.80056 -0.00013 0.00000 -0.00552 -0.00539 2.79516 R6 2.01322 -0.00014 0.00000 -0.00238 -0.00238 2.01084 R7 4.30761 0.00226 0.00000 -0.13755 -0.13739 4.17022 R8 2.63711 0.00043 0.00000 -0.00221 -0.00230 2.63481 R9 2.25275 -0.00105 0.00000 -0.00128 -0.00128 2.25147 R10 2.64035 -0.00129 0.00000 -0.00795 -0.00810 2.63225 R11 2.25022 0.00024 0.00000 0.00563 0.00563 2.25586 R12 5.43592 -0.00064 0.00000 -0.11872 -0.11896 5.31696 R13 2.58409 -0.00152 0.00000 0.00829 0.00820 2.59229 R14 2.65071 0.00114 0.00000 -0.01532 -0.01483 2.63588 R15 2.02621 0.00013 0.00000 0.00143 0.00143 2.02764 R16 2.86746 -0.00062 0.00000 -0.00226 -0.00226 2.86520 R17 2.57686 -0.00108 0.00000 0.02295 0.02359 2.60045 R18 2.02876 0.00011 0.00000 0.00090 0.00090 2.02967 R19 2.94022 0.00178 0.00000 0.01430 0.01377 2.95399 R20 2.04339 0.00023 0.00000 0.00071 0.00071 2.04409 R21 2.05153 -0.00028 0.00000 -0.00223 -0.00223 2.04931 R22 2.87321 -0.00043 0.00000 -0.00575 -0.00618 2.86702 R23 2.03055 -0.00006 0.00000 -0.00225 -0.00225 2.02830 R24 2.04330 0.00030 0.00000 0.00243 0.00243 2.04573 R25 2.04973 -0.00009 0.00000 0.00001 0.00001 2.04974 R26 2.02567 0.00006 0.00000 -0.00091 -0.00091 2.02475 A1 1.89493 0.00012 0.00000 -0.01369 -0.01356 1.88137 A2 2.21645 0.00034 0.00000 -0.00308 -0.00335 2.21310 A3 2.09688 -0.00021 0.00000 0.00613 0.00586 2.10274 A4 1.88669 -0.00023 0.00000 0.00714 0.00673 1.89342 A5 2.22042 0.00024 0.00000 -0.01673 -0.01770 2.20271 A6 2.11064 0.00030 0.00000 -0.01518 -0.01616 2.09448 A7 1.85146 0.00077 0.00000 -0.00287 -0.00274 1.84872 A8 2.29396 -0.00082 0.00000 0.00035 0.00028 2.29424 A9 2.13776 0.00005 0.00000 0.00252 0.00245 2.14022 A10 1.93012 -0.00104 0.00000 0.00429 0.00419 1.93431 A11 1.84702 0.00050 0.00000 0.00874 0.00860 1.85562 A12 2.29803 -0.00173 0.00000 -0.01175 -0.01144 2.28659 A13 1.23967 0.00292 0.00000 0.03469 0.03443 1.27410 A14 2.13798 0.00124 0.00000 0.00361 0.00285 2.14083 A15 1.52175 -0.00217 0.00000 -0.00582 -0.00610 1.51565 A16 1.91370 -0.00149 0.00000 -0.05244 -0.05231 1.86139 A17 1.29191 -0.00092 0.00000 -0.02201 -0.02188 1.27002 A18 1.70681 -0.00118 0.00000 0.00958 0.00950 1.71632 A19 1.50383 0.00148 0.00000 -0.01457 -0.01434 1.48948 A20 2.08350 0.00032 0.00000 -0.00960 -0.01028 2.07322 A21 2.08789 0.00061 0.00000 -0.00039 -0.00045 2.08744 A22 2.08567 -0.00113 0.00000 0.00325 0.00362 2.08929 A23 2.07588 -0.00114 0.00000 0.00833 0.00628 2.08215 A24 2.04870 0.00051 0.00000 -0.01283 -0.01179 2.03692 A25 2.08880 0.00086 0.00000 -0.00805 -0.00769 2.08111 A26 1.96438 0.00036 0.00000 0.00246 -0.00112 1.96326 A27 1.94875 -0.00055 0.00000 -0.01892 -0.01746 1.93130 A28 1.84792 -0.00037 0.00000 0.00520 0.00582 1.85374 A29 1.93978 0.00044 0.00000 0.00007 0.00064 1.94041 A30 1.88890 0.00006 0.00000 0.01746 0.01866 1.90756 A31 1.86813 0.00002 0.00000 -0.00504 -0.00551 1.86262 A32 2.11937 -0.00095 0.00000 -0.01943 -0.02173 2.09764 A33 2.07445 0.00036 0.00000 0.00162 0.00255 2.07700 A34 2.02733 0.00091 0.00000 0.01201 0.01323 2.04056 A35 1.95156 0.00065 0.00000 0.02148 0.01755 1.96911 A36 1.93677 0.00007 0.00000 0.00833 0.00939 1.94617 A37 1.89886 0.00015 0.00000 -0.00236 -0.00117 1.89768 A38 1.92978 -0.00036 0.00000 -0.00823 -0.00742 1.92236 A39 1.88446 -0.00067 0.00000 -0.02272 -0.02130 1.86316 A40 1.85902 0.00012 0.00000 0.00162 0.00098 1.86000 A41 2.06461 0.00147 0.00000 0.02123 0.02060 2.08521 A42 2.08471 -0.00034 0.00000 -0.00139 -0.00091 2.08380 A43 2.10718 -0.00114 0.00000 -0.01760 -0.01739 2.08979 D1 -0.00489 -0.00043 0.00000 0.01649 0.01644 0.01155 D2 2.75317 0.00049 0.00000 -0.05534 -0.05519 2.69798 D3 -2.73459 -0.00102 0.00000 0.04317 0.04304 -2.69155 D4 0.02347 -0.00010 0.00000 -0.02866 -0.02859 -0.00512 D5 0.09892 0.00006 0.00000 -0.02487 -0.02474 0.07419 D6 -3.02376 -0.00076 0.00000 -0.06235 -0.06221 -3.08597 D7 1.51780 -0.00155 0.00000 -0.02299 -0.02295 1.49485 D8 2.86177 0.00075 0.00000 -0.05152 -0.05148 2.81029 D9 -0.26092 -0.00007 0.00000 -0.08900 -0.08895 -0.34987 D10 -2.00254 -0.00086 0.00000 -0.04963 -0.04969 -2.05223 D11 -0.09114 0.00070 0.00000 -0.00159 -0.00175 -0.09290 D12 3.04716 0.00077 0.00000 -0.00201 -0.00199 3.04516 D13 -2.87796 -0.00014 0.00000 0.06569 0.06550 -2.81246 D14 0.26034 -0.00008 0.00000 0.06527 0.06526 0.32560 D15 0.15761 -0.00076 0.00000 -0.01453 -0.01436 0.14325 D16 -2.98106 -0.00082 0.00000 -0.01415 -0.01414 -2.99520 D17 -0.16010 0.00056 0.00000 0.02310 0.02313 -0.13696 D18 2.96475 0.00125 0.00000 0.05609 0.05652 3.02127 D19 -1.37093 -0.00174 0.00000 -0.01011 -0.00976 -1.38069 D20 0.74187 -0.00158 0.00000 0.02107 0.02050 0.76237 D21 -1.32481 -0.00221 0.00000 0.03349 0.03376 -1.29106 D22 2.87668 -0.00125 0.00000 0.03194 0.03189 2.90857 D23 2.62325 -0.00070 0.00000 0.02700 0.02632 2.64957 D24 0.55657 -0.00133 0.00000 0.03941 0.03958 0.59614 D25 -1.52512 -0.00036 0.00000 0.03787 0.03771 -1.48741 D26 -1.50241 -0.00049 0.00000 0.01923 0.01912 -1.48329 D27 2.71408 -0.00112 0.00000 0.03164 0.03238 2.74646 D28 0.63240 -0.00016 0.00000 0.03010 0.03051 0.66291 D29 -2.13620 0.00246 0.00000 -0.03171 -0.03114 -2.16735 D30 1.39074 0.00128 0.00000 -0.01716 -0.01701 1.37373 D31 -0.56474 0.00045 0.00000 -0.03002 -0.02901 -0.59375 D32 2.96221 -0.00074 0.00000 -0.01547 -0.01488 2.94733 D33 2.82157 0.00152 0.00000 0.00054 0.00105 2.82262 D34 0.06533 0.00034 0.00000 0.01509 0.01519 0.08051 D35 1.37476 -0.00147 0.00000 -0.05411 -0.05386 1.32090 D36 -1.52263 -0.00125 0.00000 -0.06168 -0.06205 -1.58468 D37 0.04819 0.00024 0.00000 -0.03407 -0.03391 0.01429 D38 -2.84920 0.00045 0.00000 -0.04164 -0.04210 -2.89130 D39 2.94538 -0.00059 0.00000 -0.06510 -0.06458 2.88080 D40 0.04800 -0.00037 0.00000 -0.07268 -0.07278 -0.02478 D41 -0.72277 0.00153 0.00000 0.12500 0.12431 -0.59846 D42 -2.91851 0.00109 0.00000 0.13807 0.13801 -2.78051 D43 1.33754 0.00156 0.00000 0.15073 0.15007 1.48762 D44 2.81234 0.00071 0.00000 0.16066 0.16001 2.97235 D45 0.61660 0.00027 0.00000 0.17372 0.17371 0.79031 D46 -1.41053 0.00074 0.00000 0.18638 0.18578 -1.22475 D47 0.60896 -0.00103 0.00000 -0.00781 -0.00884 0.60012 D48 -2.78010 -0.00112 0.00000 0.00231 0.00180 -2.77830 D49 -2.93532 -0.00028 0.00000 -0.04527 -0.04628 -2.98160 D50 -0.04120 -0.00038 0.00000 -0.03515 -0.03564 -0.07683 D51 0.21993 -0.00030 0.00000 -0.16567 -0.16613 0.05380 D52 -1.94365 -0.00035 0.00000 -0.17684 -0.17669 -2.12033 D53 2.29974 -0.00063 0.00000 -0.18218 -0.18261 2.11713 D54 2.42052 -0.00040 0.00000 -0.18895 -0.18968 2.23084 D55 0.25694 -0.00046 0.00000 -0.20012 -0.20023 0.05671 D56 -1.78286 -0.00074 0.00000 -0.20546 -0.20616 -1.98901 D57 -1.81609 -0.00008 0.00000 -0.18447 -0.18461 -2.00070 D58 2.30352 -0.00014 0.00000 -0.19564 -0.19516 2.10835 D59 0.26372 -0.00042 0.00000 -0.20098 -0.20109 0.06263 D60 0.38593 -0.00024 0.00000 0.13772 0.13781 0.52374 D61 2.55343 0.00005 0.00000 0.15804 0.15740 2.71083 D62 -1.70237 -0.00038 0.00000 0.14238 0.14269 -1.55969 D63 -3.13121 0.00081 0.00000 0.12160 0.12194 -3.00927 D64 -0.96370 0.00110 0.00000 0.14193 0.14153 -0.82217 D65 1.06368 0.00067 0.00000 0.12627 0.12681 1.19049 Item Value Threshold Converged? Maximum Force 0.003156 0.000450 NO RMS Force 0.000973 0.000300 NO Maximum Displacement 0.343150 0.001800 NO RMS Displacement 0.078181 0.001200 NO Predicted change in Energy=-1.536991D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.107000 0.658420 -1.220937 2 6 0 -0.347354 -0.690548 -1.133278 3 6 0 -1.621395 -0.893861 -0.409865 4 8 0 -2.027025 0.371167 0.013450 5 6 0 -1.217714 1.361313 -0.538695 6 8 0 -2.251610 -1.879448 -0.184163 7 8 0 -1.448775 2.525854 -0.414233 8 1 0 0.472512 1.156223 -1.962730 9 1 0 0.010136 -1.437428 -1.801603 10 6 0 0.673288 0.699028 1.436631 11 6 0 0.877405 -1.500017 0.514337 12 6 0 2.199173 -1.187905 -0.159736 13 6 0 1.366481 1.183799 0.356693 14 6 0 2.457207 0.348565 -0.287112 15 6 0 0.417177 -0.670096 1.510868 16 1 0 0.126505 1.377017 2.063251 17 1 0 0.555422 -2.524476 0.494371 18 1 0 2.260668 -1.675673 -1.123246 19 1 0 2.968691 -1.630044 0.463464 20 1 0 1.410800 2.244754 0.200338 21 1 0 2.592487 0.644024 -1.319744 22 1 0 3.380953 0.590427 0.227395 23 1 0 -0.308521 -1.032125 2.211088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373014 0.000000 3 C 2.315341 1.479136 0.000000 4 O 2.300592 2.294236 1.394283 0.000000 5 C 1.480945 2.306770 2.294638 1.392925 0.000000 6 O 3.480664 2.437312 1.191425 2.270408 3.420112 7 O 2.436891 3.474966 3.424071 2.271555 1.193748 8 H 1.064847 2.184201 3.316426 3.281659 2.219640 9 H 2.177952 1.064090 2.212305 3.273448 3.306888 10 C 2.770048 3.094683 3.348494 3.069956 2.813614 11 C 2.939232 2.206787 2.732321 3.491122 3.699407 12 C 3.139029 2.771271 3.840022 4.507932 4.279864 13 C 2.221731 2.944557 3.719097 3.506290 2.740674 14 C 2.746488 3.108265 4.265405 4.494350 3.820209 15 C 3.082609 2.752532 2.809815 3.049691 3.316655 16 H 3.369985 3.836295 3.785280 3.138648 2.928702 17 H 3.675856 2.612956 2.866197 3.909612 4.394382 18 H 3.326167 2.787894 4.023749 4.885278 4.654474 19 H 4.187380 3.798472 4.730069 5.400420 5.241996 20 H 2.615376 3.672278 4.406524 3.919680 2.869794 21 H 2.701333 3.233962 4.577092 4.815781 3.955018 22 H 3.777316 4.170444 5.256682 5.416648 4.725347 23 H 3.831104 3.361989 2.934647 3.122835 3.757192 6 7 8 9 10 6 O 0.000000 7 O 4.483766 0.000000 8 H 4.449656 2.822246 0.000000 9 H 2.815490 4.445314 2.639466 0.000000 10 C 4.222622 3.356507 3.435839 3.935781 0.000000 11 C 3.228406 4.741412 3.654505 2.473793 2.393343 12 C 4.504252 5.211938 3.424483 2.747703 2.904691 13 C 4.771434 3.212648 2.485893 3.656330 1.371781 14 C 5.210335 4.473638 2.720114 3.386976 2.505290 15 C 3.384980 4.171557 3.924842 3.424463 1.394849 16 H 4.616369 3.152659 4.046849 4.782441 1.072983 17 H 2.959036 5.508920 4.426259 2.598174 3.360466 18 H 4.613464 5.649380 3.452807 2.362588 3.835616 19 H 5.266228 6.128282 4.458768 3.731042 3.411819 20 H 5.529025 2.938347 2.596949 4.419060 2.112252 21 H 5.578774 4.548959 2.273779 3.351592 3.359159 22 H 6.164043 5.242503 3.684536 4.426222 2.967406 23 H 3.198559 4.566367 4.776991 4.045677 2.135562 11 12 13 14 15 11 C 0.000000 12 C 1.516198 0.000000 13 C 2.732565 2.566136 0.000000 14 C 2.560341 1.563185 1.517163 0.000000 15 C 1.376101 2.496909 2.381223 2.903811 0.000000 16 H 3.352657 3.976990 2.118304 3.466135 2.140161 17 H 1.074053 2.217250 3.798431 3.532968 2.119223 18 H 2.150801 1.081688 3.341612 2.198928 3.368708 19 H 2.095941 1.084446 3.239782 2.177125 2.920407 20 H 3.795578 3.540386 1.073330 2.219934 3.346808 21 H 3.301858 2.203696 2.145900 1.082555 3.804109 22 H 3.274148 2.170010 2.104022 1.084676 3.467014 23 H 2.122336 3.454505 3.339870 3.974489 1.071454 16 17 18 19 20 16 H 0.000000 17 H 4.226938 0.000000 18 H 4.901768 2.499003 0.000000 19 H 4.436187 2.573875 1.738109 0.000000 20 H 2.423391 4.854244 4.224203 4.184533 0.000000 21 H 4.250058 4.180914 2.351533 2.914231 2.503871 22 H 3.818445 4.213968 2.866091 2.270722 2.572749 23 H 2.452564 2.433234 4.258247 3.761890 4.211546 21 22 23 21 H 0.000000 22 H 1.737294 0.000000 23 H 4.867453 4.492209 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 0.326928 0.682751 1.099600 2 6 0 0.335269 -0.690156 1.084540 3 6 0 1.446693 -1.142923 0.219912 4 8 0 1.984714 0.011497 -0.347427 5 6 0 1.428445 1.151630 0.227813 6 8 0 1.874415 -2.230949 -0.009753 7 8 0 1.821790 2.252506 -0.013816 8 1 0 -0.056378 1.309912 1.870083 9 1 0 -0.039058 -1.329409 1.848427 10 6 0 -0.801728 0.710460 -1.429933 11 6 0 -1.221224 -1.370296 -0.324235 12 6 0 -2.368926 -0.805085 0.489506 13 6 0 -1.250804 1.362069 -0.309433 14 6 0 -2.359196 0.757496 0.531842 15 6 0 -0.779308 -0.684207 -1.432227 16 1 0 -0.247502 1.252399 -2.171842 17 1 0 -1.066475 -2.431662 -0.268164 18 1 0 -2.371441 -1.223021 1.487189 19 1 0 -3.278565 -1.144816 0.006637 20 1 0 -1.103678 2.422288 -0.229899 21 1 0 -2.299724 1.126638 1.547777 22 1 0 -3.295680 1.122791 0.124314 23 1 0 -0.225740 -1.199995 -2.190868 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2344644 0.9098841 0.6799813 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 826.9267524349 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=46074925. SCF Done: E(RHF) = -605.609882123 A.U. after 16 cycles Convg = 0.3424D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003172907 0.001682200 0.004020143 2 6 0.001617637 -0.002910743 0.000299594 3 6 -0.001752755 0.002288399 -0.002970889 4 8 -0.000387575 0.000072354 0.001370355 5 6 0.000252634 0.004300345 -0.001473851 6 8 0.000026483 -0.000461633 0.000973047 7 8 -0.000862055 -0.002843769 -0.000236086 8 1 0.000854896 0.000220095 0.000612469 9 1 0.001372256 -0.001577801 0.000064284 10 6 -0.002570904 -0.003030627 -0.000356105 11 6 -0.000824638 0.006030513 -0.000596149 12 6 0.000115430 0.000485389 -0.000569720 13 6 -0.001466028 -0.003814995 -0.004329404 14 6 0.003294417 0.000405453 0.000572510 15 6 0.001007309 -0.000123183 0.002474330 16 1 0.001035237 -0.001137585 0.001006689 17 1 -0.000995777 0.000565138 -0.000661936 18 1 0.000027544 0.000545941 -0.000310490 19 1 0.001607262 0.001219643 -0.000186568 20 1 0.000188119 0.000216921 -0.000927662 21 1 0.000440171 -0.001483461 0.000623809 22 1 0.000782122 -0.000618359 0.000149665 23 1 -0.000588880 -0.000030235 0.000451964 ------------------------------------------------------------------- Cartesian Forces: Max 0.006030513 RMS 0.001779426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004104137 RMS 0.001311952 Search for a saddle point. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11451 0.00146 0.01149 0.01505 0.01690 Eigenvalues --- 0.01920 0.02083 0.02293 0.02363 0.03049 Eigenvalues --- 0.03542 0.03627 0.03961 0.04518 0.05212 Eigenvalues --- 0.05423 0.05563 0.06187 0.06692 0.07713 Eigenvalues --- 0.09114 0.09500 0.09606 0.09974 0.11860 Eigenvalues --- 0.11954 0.13558 0.14469 0.14528 0.14550 Eigenvalues --- 0.15114 0.15521 0.16570 0.17179 0.19124 Eigenvalues --- 0.20859 0.23026 0.25096 0.27014 0.27289 Eigenvalues --- 0.29099 0.31337 0.31842 0.32959 0.34920 Eigenvalues --- 0.35414 0.35569 0.35895 0.36305 0.36718 Eigenvalues --- 0.36826 0.37439 0.37516 0.37625 0.37880 Eigenvalues --- 0.39087 0.43370 0.45941 0.48085 0.54010 Eigenvalues --- 0.55243 0.93270 1.05056 Eigenvectors required to have negative eigenvalues: R7 R4 D3 D31 A13 1 0.53073 0.52718 -0.17456 0.16231 0.15433 D9 D14 D41 D8 D29 1 0.15218 -0.15079 0.13802 0.13662 0.13359 RFO step: Lambda0=2.398347226D-04 Lambda=-1.51748280D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02814211 RMS(Int)= 0.00044394 Iteration 2 RMS(Cart)= 0.00057152 RMS(Int)= 0.00015454 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00015454 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59462 0.00230 0.00000 0.00069 0.00082 2.59544 R2 2.79858 -0.00238 0.00000 -0.00832 -0.00826 2.79032 R3 2.01227 0.00014 0.00000 0.00028 0.00028 2.01254 R4 4.19846 -0.00120 0.00000 -0.00672 -0.00667 4.19180 R5 2.79516 0.00064 0.00000 0.00207 0.00210 2.79726 R6 2.01084 0.00153 0.00000 0.00422 0.00422 2.01506 R7 4.17022 -0.00185 0.00000 0.01271 0.01275 4.18297 R8 2.63481 -0.00023 0.00000 0.00167 0.00157 2.63638 R9 2.25147 0.00055 0.00000 0.00020 0.00020 2.25167 R10 2.63225 0.00001 0.00000 -0.00280 -0.00289 2.62936 R11 2.25586 -0.00263 0.00000 -0.00249 -0.00249 2.25337 R12 5.31696 0.00258 0.00000 -0.01537 -0.01545 5.30151 R13 2.59229 0.00397 0.00000 0.00601 0.00612 2.59841 R14 2.63588 -0.00392 0.00000 -0.00888 -0.00873 2.62715 R15 2.02764 -0.00066 0.00000 -0.00191 -0.00191 2.02574 R16 2.86520 0.00191 0.00000 0.00489 0.00491 2.87011 R17 2.60045 -0.00123 0.00000 -0.00470 -0.00464 2.59581 R18 2.02967 -0.00023 0.00000 -0.00032 -0.00032 2.02935 R19 2.95399 -0.00410 0.00000 -0.01092 -0.01108 2.94291 R20 2.04409 0.00003 0.00000 0.00094 0.00094 2.04504 R21 2.04931 0.00054 0.00000 0.00097 0.00097 2.05027 R22 2.86702 0.00101 0.00000 0.00213 0.00198 2.86901 R23 2.02830 0.00036 0.00000 0.00036 0.00036 2.02866 R24 2.04573 -0.00094 0.00000 -0.00236 -0.00236 2.04337 R25 2.04974 0.00060 0.00000 0.00177 0.00177 2.05151 R26 2.02475 0.00070 0.00000 0.00222 0.00222 2.02697 A1 1.88137 0.00128 0.00000 0.00929 0.00922 1.89060 A2 2.21310 -0.00093 0.00000 0.00333 0.00281 2.21591 A3 2.10274 -0.00015 0.00000 0.00590 0.00545 2.10818 A4 1.89342 -0.00206 0.00000 -0.01039 -0.01045 1.88297 A5 2.20271 0.00121 0.00000 0.01563 0.01521 2.21793 A6 2.09448 0.00085 0.00000 0.01362 0.01316 2.10764 A7 1.84872 0.00067 0.00000 0.00346 0.00349 1.85221 A8 2.29424 -0.00011 0.00000 -0.00043 -0.00045 2.29379 A9 2.14022 -0.00056 0.00000 -0.00302 -0.00304 2.13718 A10 1.93431 -0.00006 0.00000 -0.00217 -0.00224 1.93207 A11 1.85562 -0.00002 0.00000 -0.00282 -0.00284 1.85278 A12 2.28659 0.00118 0.00000 0.00280 0.00272 2.28931 A13 1.27410 -0.00325 0.00000 -0.00507 -0.00515 1.26894 A14 2.14083 -0.00116 0.00000 -0.00030 -0.00039 2.14044 A15 1.51565 0.00271 0.00000 -0.00698 -0.00701 1.50864 A16 1.86139 0.00068 0.00000 -0.00543 -0.00536 1.85603 A17 1.27002 0.00217 0.00000 0.01870 0.01863 1.28865 A18 1.71632 0.00077 0.00000 0.00754 0.00766 1.72398 A19 1.48948 -0.00148 0.00000 -0.01060 -0.01061 1.47887 A20 2.07322 -0.00020 0.00000 -0.00150 -0.00167 2.07155 A21 2.08744 0.00070 0.00000 0.01198 0.01204 2.09948 A22 2.08929 -0.00014 0.00000 -0.00691 -0.00689 2.08240 A23 2.08215 0.00272 0.00000 0.01657 0.01629 2.09844 A24 2.03692 -0.00101 0.00000 -0.00084 -0.00106 2.03585 A25 2.08111 -0.00177 0.00000 -0.00141 -0.00156 2.07955 A26 1.96326 0.00001 0.00000 -0.00125 -0.00174 1.96152 A27 1.93130 0.00075 0.00000 0.00199 0.00201 1.93331 A28 1.85374 0.00071 0.00000 0.01240 0.01267 1.86641 A29 1.94041 -0.00098 0.00000 -0.00511 -0.00487 1.93554 A30 1.90756 -0.00074 0.00000 -0.01003 -0.01001 1.89755 A31 1.86262 0.00031 0.00000 0.00276 0.00263 1.86524 A32 2.09764 0.00161 0.00000 0.00058 0.00010 2.09774 A33 2.07700 0.00015 0.00000 0.00101 0.00110 2.07810 A34 2.04056 -0.00196 0.00000 -0.00760 -0.00737 2.03319 A35 1.96911 -0.00214 0.00000 -0.01012 -0.01081 1.95830 A36 1.94617 -0.00043 0.00000 -0.01156 -0.01145 1.93472 A37 1.89768 0.00016 0.00000 0.00314 0.00344 1.90113 A38 1.92236 0.00106 0.00000 0.00807 0.00830 1.93066 A39 1.86316 0.00172 0.00000 0.01041 0.01047 1.87363 A40 1.86000 -0.00017 0.00000 0.00168 0.00153 1.86153 A41 2.08521 -0.00247 0.00000 -0.01374 -0.01393 2.07128 A42 2.08380 0.00075 0.00000 0.00314 0.00305 2.08685 A43 2.08979 0.00164 0.00000 0.00493 0.00486 2.09464 D1 0.01155 0.00070 0.00000 -0.00651 -0.00652 0.00503 D2 2.69798 0.00077 0.00000 0.03941 0.03950 2.73748 D3 -2.69155 0.00018 0.00000 -0.05279 -0.05281 -2.74436 D4 -0.00512 0.00024 0.00000 -0.00686 -0.00680 -0.01192 D5 0.07419 0.00007 0.00000 0.01538 0.01541 0.08960 D6 -3.08597 -0.00009 0.00000 -0.00509 -0.00513 -3.09110 D7 1.49485 0.00194 0.00000 0.00696 0.00694 1.50179 D8 2.81029 0.00029 0.00000 0.05732 0.05744 2.86773 D9 -0.34987 0.00013 0.00000 0.03685 0.03689 -0.31297 D10 -2.05223 0.00216 0.00000 0.04890 0.04897 -2.00326 D11 -0.09290 -0.00125 0.00000 -0.00467 -0.00470 -0.09760 D12 3.04516 0.00072 0.00000 -0.00008 -0.00008 3.04508 D13 -2.81246 -0.00149 0.00000 -0.04840 -0.04842 -2.86088 D14 0.32560 0.00048 0.00000 -0.04381 -0.04380 0.28180 D15 0.14325 0.00137 0.00000 0.01514 0.01517 0.15842 D16 -2.99520 -0.00037 0.00000 0.01105 0.01106 -2.98414 D17 -0.13696 -0.00089 0.00000 -0.01846 -0.01842 -0.15539 D18 3.02127 -0.00078 0.00000 -0.00016 -0.00010 3.02117 D19 -1.38069 0.00165 0.00000 -0.01128 -0.01115 -1.39184 D20 0.76237 0.00021 0.00000 -0.02088 -0.02087 0.74150 D21 -1.29106 0.00063 0.00000 -0.01731 -0.01738 -1.30844 D22 2.90857 0.00096 0.00000 -0.00894 -0.00898 2.89959 D23 2.64957 -0.00021 0.00000 -0.02069 -0.02063 2.62895 D24 0.59614 0.00020 0.00000 -0.01712 -0.01714 0.57901 D25 -1.48741 0.00053 0.00000 -0.00875 -0.00874 -1.49615 D26 -1.48329 -0.00048 0.00000 -0.02395 -0.02390 -1.50720 D27 2.74646 -0.00006 0.00000 -0.02038 -0.02041 2.72605 D28 0.66291 0.00027 0.00000 -0.01201 -0.01202 0.65089 D29 -2.16735 -0.00257 0.00000 -0.03515 -0.03508 -2.20243 D30 1.37373 -0.00157 0.00000 -0.01657 -0.01644 1.35729 D31 -0.59375 -0.00041 0.00000 -0.01552 -0.01542 -0.60917 D32 2.94733 0.00059 0.00000 0.00306 0.00321 2.95054 D33 2.82262 -0.00186 0.00000 -0.02883 -0.02884 2.79378 D34 0.08051 -0.00086 0.00000 -0.01025 -0.01021 0.07031 D35 1.32090 0.00193 0.00000 0.00312 0.00311 1.32401 D36 -1.58468 0.00208 0.00000 0.02940 0.02939 -1.55530 D37 0.01429 -0.00096 0.00000 -0.02220 -0.02215 -0.00786 D38 -2.89130 -0.00081 0.00000 0.00408 0.00412 -2.88717 D39 2.88080 0.00063 0.00000 -0.00584 -0.00583 2.87497 D40 -0.02478 0.00078 0.00000 0.02043 0.02044 -0.00434 D41 -0.59846 -0.00119 0.00000 0.03183 0.03203 -0.56643 D42 -2.78051 -0.00049 0.00000 0.03796 0.03820 -2.74231 D43 1.48762 -0.00163 0.00000 0.02680 0.02691 1.51452 D44 2.97235 -0.00056 0.00000 -0.00268 -0.00262 2.96974 D45 0.79031 0.00014 0.00000 0.00345 0.00355 0.79386 D46 -1.22475 -0.00100 0.00000 -0.00771 -0.00774 -1.23250 D47 0.60012 0.00127 0.00000 0.01284 0.01285 0.61297 D48 -2.77830 0.00100 0.00000 -0.01379 -0.01381 -2.79211 D49 -2.98160 0.00085 0.00000 0.04852 0.04863 -2.93297 D50 -0.07683 0.00057 0.00000 0.02189 0.02197 -0.05486 D51 0.05380 -0.00099 0.00000 -0.06711 -0.06685 -0.01305 D52 -2.12033 -0.00041 0.00000 -0.06101 -0.06087 -2.18120 D53 2.11713 -0.00005 0.00000 -0.05825 -0.05819 2.05894 D54 2.23084 -0.00074 0.00000 -0.06937 -0.06924 2.16160 D55 0.05671 -0.00016 0.00000 -0.06328 -0.06327 -0.00656 D56 -1.98901 0.00020 0.00000 -0.06051 -0.06058 -2.04960 D57 -2.00070 -0.00140 0.00000 -0.07524 -0.07502 -2.07571 D58 2.10835 -0.00083 0.00000 -0.06915 -0.06904 2.03932 D59 0.06263 -0.00047 0.00000 -0.06639 -0.06635 -0.00372 D60 0.52374 0.00079 0.00000 0.06011 0.06023 0.58396 D61 2.71083 -0.00056 0.00000 0.04357 0.04354 2.75437 D62 -1.55969 0.00072 0.00000 0.05534 0.05553 -1.50416 D63 -3.00927 0.00026 0.00000 0.04377 0.04388 -2.96539 D64 -0.82217 -0.00109 0.00000 0.02723 0.02720 -0.79498 D65 1.19049 0.00019 0.00000 0.03900 0.03919 1.22968 Item Value Threshold Converged? Maximum Force 0.004104 0.000450 NO RMS Force 0.001312 0.000300 NO Maximum Displacement 0.141477 0.001800 NO RMS Displacement 0.028088 0.001200 NO Predicted change in Energy=-7.020853D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.131865 0.664205 -1.217086 2 6 0 -0.350817 -0.689546 -1.141122 3 6 0 -1.618390 -0.904602 -0.407543 4 8 0 -2.029420 0.353723 0.032924 5 6 0 -1.243448 1.353401 -0.531769 6 8 0 -2.240154 -1.895629 -0.181654 7 8 0 -1.483363 2.513584 -0.396452 8 1 0 0.469740 1.176525 -1.931095 9 1 0 0.037995 -1.441083 -1.790018 10 6 0 0.667792 0.709833 1.418481 11 6 0 0.876913 -1.481995 0.521535 12 6 0 2.196003 -1.187355 -0.171238 13 6 0 1.370879 1.175399 0.332387 14 6 0 2.485471 0.339574 -0.270979 15 6 0 0.418771 -0.654321 1.517504 16 1 0 0.118929 1.389932 2.039240 17 1 0 0.529648 -2.497496 0.484269 18 1 0 2.228172 -1.651007 -1.148541 19 1 0 2.975869 -1.651533 0.423305 20 1 0 1.415337 2.233111 0.154284 21 1 0 2.667354 0.630661 -1.296359 22 1 0 3.392930 0.562768 0.281518 23 1 0 -0.314835 -1.009182 2.214950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373446 0.000000 3 C 2.307872 1.480246 0.000000 4 O 2.293390 2.298804 1.395112 0.000000 5 C 1.476573 2.311219 2.292289 1.391397 0.000000 6 O 3.474155 2.438197 1.191533 2.269369 3.416460 7 O 2.433144 3.478108 3.420869 2.268819 1.192432 8 H 1.064992 2.186228 3.318522 3.283317 2.219101 9 H 2.188456 1.066325 2.223210 3.289172 3.321811 10 C 2.754587 3.089886 3.341765 3.053119 2.805440 11 C 2.940512 2.213532 2.724538 3.472085 3.693893 12 C 3.152942 2.770340 3.832152 4.502311 4.291299 13 C 2.218203 2.934875 3.716131 3.510963 2.759195 14 C 2.801955 3.140186 4.290489 4.525129 3.873072 15 C 3.085400 2.767996 2.813978 3.035419 3.315635 16 H 3.345630 3.828785 3.777553 3.116799 2.909896 17 H 3.650831 2.585691 2.818991 3.857719 4.359543 18 H 3.306763 2.752390 3.987761 4.851999 4.632388 19 H 4.208508 3.799960 4.728153 5.406142 5.267299 20 H 2.595372 3.652301 4.400499 3.925962 2.883348 21 H 2.800542 3.297939 4.638386 4.889107 4.049854 22 H 3.831486 4.196170 5.267002 5.432069 4.773106 23 H 3.822639 3.371451 2.930471 3.091690 3.740131 6 7 8 9 10 6 O 0.000000 7 O 4.478842 0.000000 8 H 4.454458 2.820898 0.000000 9 H 2.825493 4.460487 2.656723 0.000000 10 C 4.219599 3.342898 3.387726 3.913765 0.000000 11 C 3.222060 4.730566 3.639906 2.459417 2.377469 12 C 4.492354 5.223543 3.415408 2.709580 2.908945 13 C 4.768124 3.235528 2.436268 3.623142 1.375022 14 C 5.228349 4.526997 2.742197 3.386496 2.509048 15 C 3.390850 4.161365 3.904796 3.421065 1.390228 16 H 4.614386 3.124505 3.991512 4.762816 1.071973 17 H 2.911615 5.471637 4.397273 2.555408 3.343472 18 H 4.578280 5.628939 3.420441 2.291820 3.820727 19 H 5.256658 6.156700 4.452168 3.684317 3.448717 20 H 5.524668 2.963855 2.521772 4.379164 2.115985 21 H 5.631015 4.645824 2.351672 3.383688 3.372666 22 H 6.163593 5.295618 3.717176 4.422925 2.956466 23 H 3.199430 4.538144 4.752111 4.043611 2.134228 11 12 13 14 15 11 C 0.000000 12 C 1.518797 0.000000 13 C 2.709525 2.552856 0.000000 14 C 2.556100 1.557322 1.518212 0.000000 15 C 1.373643 2.508891 2.378842 2.908221 0.000000 16 H 3.335556 3.980309 2.127616 3.469997 2.130982 17 H 1.073883 2.218761 3.771061 3.527692 2.115932 18 H 2.154906 1.082187 3.304039 2.190600 3.372701 19 H 2.108082 1.084958 3.252047 2.164955 2.954735 20 H 3.771841 3.523491 1.073523 2.216194 3.344963 21 H 3.312662 2.189349 2.151836 1.081304 3.824282 22 H 3.251001 2.168076 2.113433 1.085611 3.443050 23 H 2.124022 3.468421 3.340370 3.980037 1.072629 16 17 18 19 20 16 H 0.000000 17 H 4.206986 0.000000 18 H 4.884482 2.503517 0.000000 19 H 4.474803 2.589086 1.740618 0.000000 20 H 2.438172 4.824104 4.176653 4.195009 0.000000 21 H 4.265816 4.186381 2.328248 2.874168 2.497951 22 H 3.806950 4.195797 2.881411 2.257692 2.591739 23 H 2.444335 2.433822 4.265195 3.801491 4.213348 21 22 23 21 H 0.000000 22 H 1.738036 0.000000 23 H 4.889971 4.467293 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 0.340096 0.682666 1.099993 2 6 0 0.333786 -0.690743 1.092150 3 6 0 1.442404 -1.145505 0.223078 4 8 0 1.981086 0.005729 -0.352091 5 6 0 1.443065 1.146753 0.234921 6 8 0 1.866557 -2.234590 -0.008738 7 8 0 1.840005 2.244174 -0.010033 8 1 0 -0.073181 1.320695 1.845869 9 1 0 -0.076402 -1.336006 1.835406 10 6 0 -0.789332 0.728884 -1.411979 11 6 0 -1.214194 -1.352765 -0.344934 12 6 0 -2.366342 -0.813175 0.484611 13 6 0 -1.259229 1.355653 -0.281916 14 6 0 -2.398936 0.743553 0.512672 15 6 0 -0.770927 -0.660814 -1.445667 16 1 0 -0.229831 1.279014 -2.142351 17 1 0 -1.027153 -2.408260 -0.280358 18 1 0 -2.338649 -1.216866 1.488301 19 1 0 -3.281558 -1.172442 0.025872 20 1 0 -1.114438 2.413883 -0.174046 21 1 0 -2.394011 1.110352 1.529850 22 1 0 -3.326552 1.084490 0.063403 23 1 0 -0.201769 -1.164417 -2.202618 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2404856 0.9056882 0.6786108 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 827.0348400642 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=46074925. SCF Done: E(RHF) = -605.610044260 A.U. after 13 cycles Convg = 0.9632D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006186061 -0.001035894 0.000142643 2 6 -0.000167741 -0.000716649 0.002789473 3 6 -0.001755557 0.000043517 -0.003480518 4 8 -0.001303741 -0.000719330 -0.000536855 5 6 0.001258034 0.002631405 0.002639690 6 8 0.000038744 -0.000886098 0.001094763 7 8 -0.001264911 -0.000288925 -0.001167110 8 1 -0.001192601 -0.000061120 -0.001373075 9 1 -0.001010561 0.000944366 0.000192869 10 6 0.001726381 0.001111345 -0.000050029 11 6 -0.000564200 -0.000377451 -0.003098270 12 6 0.000476875 -0.001301452 0.000796868 13 6 -0.001329960 0.001166243 0.000406182 14 6 -0.001258163 0.000455324 -0.000398901 15 6 -0.000159088 -0.002086530 0.000472452 16 1 0.000800159 0.000763443 -0.000073419 17 1 0.000681531 -0.000353399 0.000740879 18 1 -0.000221385 -0.000372902 0.000780827 19 1 -0.000092386 -0.000319004 -0.000047420 20 1 -0.000039432 0.000478049 0.000337521 21 1 -0.000248681 0.000594472 -0.000451316 22 1 -0.001091638 0.000371499 0.000365114 23 1 0.000532259 -0.000040913 -0.000082367 ------------------------------------------------------------------- Cartesian Forces: Max 0.006186061 RMS 0.001339634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003123484 RMS 0.000853894 Search for a saddle point. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11125 -0.00076 0.01071 0.01500 0.01672 Eigenvalues --- 0.01947 0.01962 0.02251 0.02285 0.03048 Eigenvalues --- 0.03632 0.03646 0.04093 0.04561 0.05231 Eigenvalues --- 0.05458 0.05599 0.06212 0.06679 0.07797 Eigenvalues --- 0.09045 0.09446 0.09594 0.09786 0.11819 Eigenvalues --- 0.12047 0.13928 0.14340 0.14689 0.14779 Eigenvalues --- 0.15053 0.15445 0.16606 0.17256 0.19331 Eigenvalues --- 0.20958 0.22959 0.25095 0.27006 0.27442 Eigenvalues --- 0.29074 0.31316 0.31861 0.33022 0.34922 Eigenvalues --- 0.35425 0.35665 0.35902 0.36406 0.36718 Eigenvalues --- 0.36830 0.37441 0.37516 0.37625 0.37891 Eigenvalues --- 0.39181 0.43378 0.45989 0.48037 0.54017 Eigenvalues --- 0.55091 0.93269 1.05062 Eigenvectors required to have negative eigenvalues: R7 R4 D3 D31 D14 1 0.54622 0.51867 -0.16342 0.16159 -0.14900 A13 D9 D29 D60 R1 1 0.14551 0.14479 0.14258 -0.14054 -0.12955 RFO step: Lambda0=4.697354937D-05 Lambda=-8.76104139D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07025157 RMS(Int)= 0.00321506 Iteration 2 RMS(Cart)= 0.00383681 RMS(Int)= 0.00071351 Iteration 3 RMS(Cart)= 0.00000593 RMS(Int)= 0.00071349 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00071349 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59544 0.00114 0.00000 -0.00253 -0.00239 2.59305 R2 2.79032 0.00312 0.00000 0.00247 0.00246 2.79278 R3 2.01254 0.00022 0.00000 -0.00007 -0.00007 2.01247 R4 4.19180 -0.00221 0.00000 0.01864 0.01877 4.21057 R5 2.79726 -0.00019 0.00000 0.00124 0.00137 2.79863 R6 2.01506 -0.00115 0.00000 0.00140 0.00140 2.01647 R7 4.18297 0.00009 0.00000 0.00438 0.00453 4.18750 R8 2.63638 -0.00030 0.00000 -0.00236 -0.00239 2.63399 R9 2.25167 0.00092 0.00000 -0.00003 -0.00003 2.25164 R10 2.62936 0.00132 0.00000 0.00135 0.00122 2.63058 R11 2.25337 -0.00016 0.00000 -0.00333 -0.00333 2.25004 R12 5.30151 0.00112 0.00000 0.12202 0.12175 5.42327 R13 2.59841 -0.00211 0.00000 0.00254 0.00277 2.60119 R14 2.62715 0.00275 0.00000 -0.00160 -0.00095 2.62620 R15 2.02574 0.00003 0.00000 0.00026 0.00026 2.02600 R16 2.87011 -0.00089 0.00000 0.00072 0.00061 2.87072 R17 2.59581 0.00122 0.00000 -0.00648 -0.00601 2.58980 R18 2.02935 0.00009 0.00000 -0.00087 -0.00087 2.02847 R19 2.94291 0.00183 0.00000 -0.00358 -0.00427 2.93864 R20 2.04504 -0.00055 0.00000 0.00007 0.00007 2.04511 R21 2.05027 0.00004 0.00000 0.00065 0.00065 2.05092 R22 2.86901 -0.00116 0.00000 0.00480 0.00439 2.87339 R23 2.02866 0.00041 0.00000 0.00114 0.00114 2.02980 R24 2.04337 0.00055 0.00000 -0.00080 -0.00080 2.04257 R25 2.05151 -0.00065 0.00000 0.00042 0.00042 2.05193 R26 2.02697 -0.00040 0.00000 -0.00001 -0.00001 2.02696 A1 1.89060 -0.00170 0.00000 0.00048 0.00013 1.89072 A2 2.21591 0.00054 0.00000 -0.00299 -0.00332 2.21259 A3 2.10818 0.00087 0.00000 -0.01310 -0.01331 2.09487 A4 1.88297 0.00163 0.00000 -0.00101 -0.00099 1.88198 A5 2.21793 -0.00068 0.00000 -0.00559 -0.00566 2.21227 A6 2.10764 -0.00134 0.00000 -0.00010 -0.00021 2.10742 A7 1.85221 -0.00041 0.00000 0.00471 0.00468 1.85689 A8 2.29379 0.00024 0.00000 -0.00469 -0.00467 2.28912 A9 2.13718 0.00016 0.00000 -0.00002 -0.00001 2.13717 A10 1.93207 0.00071 0.00000 -0.00130 -0.00169 1.93038 A11 1.85278 -0.00023 0.00000 0.00232 0.00258 1.85536 A12 2.28931 0.00106 0.00000 -0.00072 -0.00075 2.28856 A13 1.26894 -0.00061 0.00000 -0.03151 -0.03187 1.23708 A14 2.14044 -0.00077 0.00000 -0.00119 -0.00149 2.13895 A15 1.50864 0.00189 0.00000 0.04105 0.04083 1.54947 A16 1.85603 0.00046 0.00000 0.00381 0.00402 1.86004 A17 1.28865 -0.00151 0.00000 0.00580 0.00605 1.29469 A18 1.72398 0.00045 0.00000 -0.03269 -0.03256 1.69142 A19 1.47887 0.00080 0.00000 0.03537 0.03556 1.51443 A20 2.07155 0.00039 0.00000 0.00671 0.00615 2.07770 A21 2.09948 -0.00120 0.00000 0.00042 0.00034 2.09981 A22 2.08240 0.00081 0.00000 -0.00442 -0.00377 2.07863 A23 2.09844 -0.00066 0.00000 -0.01697 -0.01910 2.07934 A24 2.03585 0.00021 0.00000 0.00307 0.00379 2.03965 A25 2.07955 0.00024 0.00000 -0.00195 -0.00156 2.07799 A26 1.96152 -0.00045 0.00000 0.00554 0.00170 1.96322 A27 1.93331 -0.00045 0.00000 0.00834 0.00968 1.94299 A28 1.86641 0.00020 0.00000 -0.01263 -0.01156 1.85485 A29 1.93554 0.00070 0.00000 -0.00467 -0.00364 1.93190 A30 1.89755 0.00025 0.00000 -0.00019 0.00084 1.89839 A31 1.86524 -0.00026 0.00000 0.00304 0.00256 1.86781 A32 2.09774 -0.00054 0.00000 0.01876 0.01626 2.11400 A33 2.07810 -0.00006 0.00000 -0.00017 0.00069 2.07879 A34 2.03319 0.00061 0.00000 -0.00833 -0.00715 2.02604 A35 1.95830 0.00128 0.00000 -0.00224 -0.00633 1.95196 A36 1.93472 0.00013 0.00000 -0.00367 -0.00270 1.93203 A37 1.90113 -0.00012 0.00000 0.00251 0.00372 1.90485 A38 1.93066 -0.00050 0.00000 -0.00677 -0.00552 1.92515 A39 1.87363 -0.00122 0.00000 0.01493 0.01619 1.88982 A40 1.86153 0.00035 0.00000 -0.00405 -0.00456 1.85697 A41 2.07128 0.00001 0.00000 -0.00322 -0.00414 2.06714 A42 2.08685 0.00024 0.00000 0.00111 0.00155 2.08840 A43 2.09464 -0.00020 0.00000 0.00807 0.00834 2.10298 D1 0.00503 0.00106 0.00000 0.00064 0.00065 0.00568 D2 2.73748 -0.00019 0.00000 -0.01658 -0.01656 2.72091 D3 -2.74436 0.00175 0.00000 0.04615 0.04621 -2.69815 D4 -0.01192 0.00050 0.00000 0.02893 0.02900 0.01708 D5 0.08960 -0.00094 0.00000 -0.01773 -0.01768 0.07192 D6 -3.09110 0.00091 0.00000 -0.00544 -0.00560 -3.09670 D7 1.50179 0.00102 0.00000 0.01586 0.01567 1.51747 D8 2.86773 -0.00161 0.00000 -0.05747 -0.05723 2.81049 D9 -0.31297 0.00023 0.00000 -0.04518 -0.04516 -0.35813 D10 -2.00326 0.00034 0.00000 -0.02388 -0.02388 -2.02715 D11 -0.09760 -0.00086 0.00000 0.01642 0.01639 -0.08120 D12 3.04508 0.00013 0.00000 0.01665 0.01665 3.06173 D13 -2.86088 0.00017 0.00000 0.03386 0.03388 -2.82700 D14 0.28180 0.00116 0.00000 0.03409 0.03413 0.31593 D15 0.15842 0.00031 0.00000 -0.02863 -0.02855 0.12987 D16 -2.98414 -0.00057 0.00000 -0.02884 -0.02878 -3.01292 D17 -0.15539 0.00028 0.00000 0.02919 0.02906 -0.12633 D18 3.02117 -0.00142 0.00000 0.01819 0.01825 3.03942 D19 -1.39184 0.00026 0.00000 0.04932 0.04973 -1.34211 D20 0.74150 0.00172 0.00000 -0.02169 -0.02183 0.71967 D21 -1.30844 0.00146 0.00000 -0.03687 -0.03644 -1.34487 D22 2.89959 0.00054 0.00000 -0.03749 -0.03705 2.86254 D23 2.62895 0.00092 0.00000 -0.02824 -0.02896 2.59999 D24 0.57901 0.00065 0.00000 -0.04342 -0.04357 0.53544 D25 -1.49615 -0.00026 0.00000 -0.04403 -0.04418 -1.54033 D26 -1.50720 0.00075 0.00000 -0.01635 -0.01663 -1.52383 D27 2.72605 0.00049 0.00000 -0.03153 -0.03124 2.69481 D28 0.65089 -0.00043 0.00000 -0.03214 -0.03185 0.61904 D29 -2.20243 0.00056 0.00000 0.05989 0.06037 -2.14206 D30 1.35729 0.00040 0.00000 0.03441 0.03464 1.39193 D31 -0.60917 0.00016 0.00000 0.02280 0.02363 -0.58555 D32 2.95054 0.00000 0.00000 -0.00268 -0.00210 2.94844 D33 2.79378 0.00004 0.00000 0.01182 0.01219 2.80597 D34 0.07031 -0.00013 0.00000 -0.01365 -0.01354 0.05677 D35 1.32401 -0.00107 0.00000 0.02750 0.02749 1.35150 D36 -1.55530 -0.00125 0.00000 0.00108 0.00074 -1.55456 D37 -0.00786 0.00041 0.00000 0.03790 0.03794 0.03008 D38 -2.88717 0.00023 0.00000 0.01148 0.01119 -2.87598 D39 2.87497 0.00023 0.00000 0.04949 0.04984 2.92481 D40 -0.00434 0.00005 0.00000 0.02306 0.02309 0.01875 D41 -0.56643 -0.00022 0.00000 -0.12560 -0.12568 -0.69211 D42 -2.74231 -0.00046 0.00000 -0.12996 -0.12961 -2.87192 D43 1.51452 -0.00004 0.00000 -0.13074 -0.13106 1.38347 D44 2.96974 0.00031 0.00000 -0.08230 -0.08255 2.88719 D45 0.79386 0.00006 0.00000 -0.08666 -0.08648 0.70738 D46 -1.23250 0.00049 0.00000 -0.08744 -0.08793 -1.32042 D47 0.61297 -0.00016 0.00000 0.01080 0.00982 0.62279 D48 -2.79211 0.00009 0.00000 0.03626 0.03574 -2.75637 D49 -2.93297 -0.00070 0.00000 -0.03258 -0.03319 -2.96616 D50 -0.05486 -0.00046 0.00000 -0.00712 -0.00727 -0.06213 D51 -0.01305 0.00071 0.00000 0.17173 0.17156 0.15852 D52 -2.18120 0.00033 0.00000 0.18500 0.18535 -1.99585 D53 2.05894 -0.00010 0.00000 0.19055 0.19023 2.24917 D54 2.16160 0.00032 0.00000 0.18327 0.18279 2.34439 D55 -0.00656 -0.00006 0.00000 0.19655 0.19658 0.19002 D56 -2.04960 -0.00048 0.00000 0.20209 0.20145 -1.84814 D57 -2.07571 0.00057 0.00000 0.18415 0.18431 -1.89140 D58 2.03932 0.00019 0.00000 0.19742 0.19810 2.23741 D59 -0.00372 -0.00024 0.00000 0.20297 0.20297 0.19925 D60 0.58396 -0.00042 0.00000 -0.13726 -0.13695 0.44701 D61 2.75437 0.00031 0.00000 -0.14879 -0.14911 2.60526 D62 -1.50416 -0.00024 0.00000 -0.14869 -0.14828 -1.65244 D63 -2.96539 -0.00041 0.00000 -0.11073 -0.11036 -3.07574 D64 -0.79498 0.00033 0.00000 -0.12226 -0.12252 -0.91749 D65 1.22968 -0.00022 0.00000 -0.12217 -0.12169 1.10799 Item Value Threshold Converged? Maximum Force 0.003123 0.000450 NO RMS Force 0.000854 0.000300 NO Maximum Displacement 0.353952 0.001800 NO RMS Displacement 0.070144 0.001200 NO Predicted change in Energy=-5.767652D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.135065 0.699760 -1.192445 2 6 0 -0.335745 -0.656941 -1.147992 3 6 0 -1.622088 -0.902631 -0.456452 4 8 0 -2.079333 0.340652 -0.022880 5 6 0 -1.277255 1.360606 -0.527015 6 8 0 -2.225068 -1.910753 -0.256894 7 8 0 -1.534505 2.513015 -0.373825 8 1 0 0.449539 1.234770 -1.903872 9 1 0 0.075005 -1.385216 -1.810965 10 6 0 0.701158 0.694703 1.442401 11 6 0 0.863014 -1.484688 0.521786 12 6 0 2.212417 -1.200672 -0.115526 13 6 0 1.399153 1.167325 0.354214 14 6 0 2.462488 0.319642 -0.326062 15 6 0 0.410012 -0.661974 1.519837 16 1 0 0.192095 1.375301 2.095901 17 1 0 0.511221 -2.498024 0.481481 18 1 0 2.329269 -1.739919 -1.046529 19 1 0 2.959939 -1.585810 0.570592 20 1 0 1.470373 2.227876 0.199610 21 1 0 2.513355 0.556129 -1.379526 22 1 0 3.428398 0.583120 0.094215 23 1 0 -0.328866 -1.007303 2.216490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372183 0.000000 3 C 2.306638 1.480969 0.000000 4 O 2.297176 2.302427 1.393847 0.000000 5 C 1.477874 2.311395 2.290443 1.392045 0.000000 6 O 3.472484 2.436317 1.191519 2.268220 3.416592 7 O 2.432378 3.476345 3.417767 2.266972 1.190668 8 H 1.064954 2.183254 3.309856 3.276092 2.212101 9 H 2.184908 1.067068 2.224347 3.288927 3.319137 10 C 2.764363 3.100362 3.399204 3.162836 2.869868 11 C 2.950689 2.215931 2.733399 3.505129 3.711662 12 C 3.206566 2.802635 3.861151 4.561072 4.348250 13 C 2.228137 2.931628 3.750972 3.595199 2.824373 14 C 2.764488 3.075613 4.265526 4.551978 3.887116 15 C 3.083488 2.770107 2.844831 3.095493 3.335761 16 H 3.372922 3.864125 3.872304 3.274006 3.006475 17 H 3.666815 2.600408 2.824182 3.876007 4.370896 18 H 3.470774 2.878444 4.081968 4.981206 4.784367 19 H 4.232161 3.831171 4.745158 5.427498 5.276356 20 H 2.617324 3.660637 4.449023 4.026355 2.971465 21 H 2.658902 3.105240 4.481287 4.793715 3.967705 22 H 3.790432 4.153265 5.293213 5.514310 4.809739 23 H 3.817389 3.382683 2.971194 3.145774 3.746099 6 7 8 9 10 6 O 0.000000 7 O 4.478869 0.000000 8 H 4.445264 2.812718 0.000000 9 H 2.825183 4.455569 2.648251 0.000000 10 C 4.270691 3.406336 3.398901 3.911843 0.000000 11 C 3.213117 4.746772 3.667456 2.464261 2.371386 12 C 4.496162 5.281819 3.498185 2.734428 2.881577 13 C 4.794058 3.308666 2.450565 3.599560 1.376488 14 C 5.191592 4.559509 2.716415 3.288092 2.523968 15 C 3.414655 4.177039 3.914203 3.424843 1.389725 16 H 4.709190 3.221038 4.010513 4.785161 1.072111 17 H 2.894367 5.479694 4.430290 2.585331 3.339603 18 H 4.625440 5.785216 3.621767 2.406633 3.843553 19 H 5.260667 6.155674 4.514505 3.746318 3.326091 20 H 5.567129 3.072365 2.540275 4.363931 2.118217 21 H 5.458796 4.607169 2.234911 3.146507 3.356565 22 H 6.189051 5.345462 3.645628 4.330047 3.044322 23 H 3.244909 4.533866 4.755018 4.065259 2.134711 11 12 13 14 15 11 C 0.000000 12 C 1.519119 0.000000 13 C 2.710848 2.547442 0.000000 14 C 2.555929 1.555061 1.520534 0.000000 15 C 1.370465 2.492644 2.383991 2.929773 0.000000 16 H 3.332793 3.950664 2.129253 3.483534 2.128339 17 H 1.073420 2.221172 3.773513 3.521194 2.111754 18 H 2.162096 1.082224 3.358461 2.186003 3.381087 19 H 2.099930 1.085302 3.172165 2.163838 2.873442 20 H 3.775687 3.522056 1.074124 2.214042 3.349418 21 H 3.240918 2.185087 2.149618 1.080879 3.783402 22 H 3.322626 2.168990 2.127612 1.085834 3.562768 23 H 2.126146 3.454535 3.344119 4.002126 1.072623 16 17 18 19 20 16 H 0.000000 17 H 4.208425 0.000000 18 H 4.913957 2.492957 0.000000 19 H 4.330786 2.614630 1.742577 0.000000 20 H 2.440656 4.830481 4.246641 4.111039 0.000000 21 H 4.258859 4.098748 2.327361 2.930922 2.525117 22 H 3.886896 4.260674 2.811742 2.269504 2.559334 23 H 2.441874 2.436853 4.271967 3.722888 4.215620 21 22 23 21 H 0.000000 22 H 1.734919 0.000000 23 H 4.842920 4.598971 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 0.363478 0.698581 1.071457 2 6 0 0.323304 -0.672992 1.079110 3 6 0 1.432842 -1.163878 0.229859 4 8 0 2.024165 -0.035505 -0.335758 5 6 0 1.489525 1.125816 0.214953 6 8 0 1.820585 -2.268358 0.007384 7 8 0 1.912145 2.209323 -0.040186 8 1 0 -0.010447 1.351540 1.825084 9 1 0 -0.101750 -1.295119 1.834703 10 6 0 -0.842499 0.751983 -1.415402 11 6 0 -1.231945 -1.332933 -0.354775 12 6 0 -2.404491 -0.795085 0.447458 13 6 0 -1.281648 1.376129 -0.269841 14 6 0 -2.360213 0.751717 0.601269 15 6 0 -0.799401 -0.636563 -1.453023 16 1 0 -0.328294 1.310253 -2.172601 17 1 0 -1.054322 -2.390369 -0.304683 18 1 0 -2.471533 -1.273848 1.415703 19 1 0 -3.299583 -1.065767 -0.103379 20 1 0 -1.149027 2.437287 -0.169355 21 1 0 -2.213799 1.028708 1.635743 22 1 0 -3.319186 1.166483 0.305675 23 1 0 -0.240921 -1.129499 -2.224796 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2408352 0.8915648 0.6711546 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6409089761 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=46074925. SCF Done: E(RHF) = -605.609728869 A.U. after 13 cycles Convg = 0.6900D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004279911 0.000575124 -0.000906807 2 6 0.000537245 -0.001554681 0.001666784 3 6 -0.001704155 -0.001451423 -0.002580993 4 8 0.000780676 -0.000954784 0.000627793 5 6 0.001780144 0.000053990 0.002781978 6 8 -0.000408614 -0.000849011 0.000809765 7 8 -0.001510645 0.002188996 -0.000629910 8 1 0.000259452 0.000070773 -0.000056514 9 1 -0.001010213 0.000651694 0.000800198 10 6 0.002057633 0.002843090 -0.000362433 11 6 0.000555424 -0.002673516 -0.003037602 12 6 0.000511899 -0.001011670 0.000375573 13 6 -0.002631469 0.000993064 -0.000894798 14 6 -0.001119861 0.000094402 -0.000051624 15 6 -0.000465523 -0.000426310 0.001735565 16 1 0.000478262 0.001424453 -0.000932038 17 1 -0.000070106 -0.000394475 -0.000481087 18 1 -0.001145808 -0.000352779 0.000594494 19 1 0.000121366 -0.000377151 -0.000427218 20 1 -0.000330997 0.000145456 0.000566354 21 1 0.000480950 0.000941804 -0.000464589 22 1 -0.001615953 0.000153360 0.001413410 23 1 0.000170382 -0.000090404 -0.000546301 ------------------------------------------------------------------- Cartesian Forces: Max 0.004279911 RMS 0.001302043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003445356 RMS 0.000934696 Search for a saddle point. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08467 0.00223 0.00630 0.01249 0.01514 Eigenvalues --- 0.01782 0.01989 0.02223 0.02289 0.03012 Eigenvalues --- 0.03296 0.03637 0.03859 0.04507 0.05241 Eigenvalues --- 0.05446 0.05592 0.06199 0.06755 0.07803 Eigenvalues --- 0.09039 0.09427 0.09520 0.09627 0.11834 Eigenvalues --- 0.12178 0.13640 0.14437 0.14520 0.14640 Eigenvalues --- 0.15076 0.15498 0.16604 0.16896 0.19591 Eigenvalues --- 0.20880 0.22980 0.25092 0.27017 0.27351 Eigenvalues --- 0.28998 0.31340 0.31688 0.32830 0.34921 Eigenvalues --- 0.35427 0.35702 0.35904 0.36517 0.36719 Eigenvalues --- 0.36831 0.37441 0.37516 0.37625 0.37884 Eigenvalues --- 0.39225 0.43548 0.45979 0.48068 0.53996 Eigenvalues --- 0.54876 0.93290 1.05064 Eigenvectors required to have negative eigenvalues: R4 R7 D31 D14 D3 1 0.54187 0.53034 0.16831 -0.16727 -0.15033 D29 A13 D60 D62 R1 1 0.14006 0.13595 -0.13309 -0.12499 -0.12486 RFO step: Lambda0=6.610852605D-05 Lambda=-1.01335477D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03177720 RMS(Int)= 0.00072849 Iteration 2 RMS(Cart)= 0.00084088 RMS(Int)= 0.00013688 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00013688 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59305 0.00234 0.00000 0.00047 0.00050 2.59355 R2 2.79278 0.00272 0.00000 0.00760 0.00759 2.80037 R3 2.01247 0.00022 0.00000 0.00062 0.00062 2.01309 R4 4.21057 -0.00186 0.00000 -0.00423 -0.00416 4.20641 R5 2.79863 0.00038 0.00000 -0.00134 -0.00131 2.79731 R6 2.01647 -0.00133 0.00000 -0.00398 -0.00398 2.01248 R7 4.18750 -0.00119 0.00000 0.02071 0.02070 4.20820 R8 2.63399 0.00037 0.00000 0.00070 0.00069 2.63468 R9 2.25164 0.00106 0.00000 0.00092 0.00092 2.25256 R10 2.63058 0.00153 0.00000 0.00280 0.00277 2.63335 R11 2.25004 0.00236 0.00000 0.00277 0.00277 2.25281 R12 5.42327 -0.00125 0.00000 -0.07183 -0.07189 5.35137 R13 2.60119 -0.00283 0.00000 -0.00959 -0.00962 2.59156 R14 2.62620 0.00345 0.00000 0.01066 0.01075 2.63695 R15 2.02600 0.00011 0.00000 -0.00010 -0.00010 2.02590 R16 2.87072 -0.00120 0.00000 -0.00326 -0.00329 2.86743 R17 2.58980 0.00315 0.00000 0.00467 0.00479 2.59459 R18 2.02847 0.00041 0.00000 0.00108 0.00108 2.02955 R19 2.93864 0.00208 0.00000 0.00937 0.00929 2.94793 R20 2.04511 -0.00046 0.00000 -0.00152 -0.00152 2.04359 R21 2.05092 -0.00005 0.00000 -0.00029 -0.00029 2.05063 R22 2.87339 -0.00087 0.00000 -0.00524 -0.00528 2.86812 R23 2.02980 0.00004 0.00000 0.00008 0.00008 2.02988 R24 2.04257 0.00068 0.00000 0.00203 0.00203 2.04460 R25 2.05193 -0.00085 0.00000 -0.00222 -0.00222 2.04971 R26 2.02696 -0.00044 0.00000 -0.00092 -0.00092 2.02605 A1 1.89072 -0.00146 0.00000 -0.00511 -0.00518 1.88555 A2 2.21259 0.00042 0.00000 0.00446 0.00439 2.21698 A3 2.09487 0.00093 0.00000 0.00852 0.00848 2.10335 A4 1.88198 0.00160 0.00000 0.00774 0.00772 1.88970 A5 2.21227 -0.00031 0.00000 0.00289 0.00285 2.21512 A6 2.10742 -0.00138 0.00000 -0.00424 -0.00431 2.10311 A7 1.85689 -0.00106 0.00000 -0.00630 -0.00631 1.85058 A8 2.28912 0.00079 0.00000 0.00488 0.00488 2.29400 A9 2.13717 0.00027 0.00000 0.00142 0.00143 2.13860 A10 1.93038 0.00142 0.00000 0.00444 0.00434 1.93472 A11 1.85536 -0.00054 0.00000 -0.00277 -0.00271 1.85266 A12 2.28856 0.00071 0.00000 0.00446 0.00437 2.29293 A13 1.23708 0.00021 0.00000 0.02364 0.02350 1.26058 A14 2.13895 -0.00014 0.00000 -0.00142 -0.00145 2.13750 A15 1.54947 0.00065 0.00000 -0.01408 -0.01407 1.53539 A16 1.86004 -0.00003 0.00000 -0.00037 -0.00039 1.85965 A17 1.29469 -0.00110 0.00000 -0.00379 -0.00383 1.29086 A18 1.69142 0.00000 0.00000 0.01030 0.01038 1.70180 A19 1.51443 0.00037 0.00000 -0.00855 -0.00859 1.50584 A20 2.07770 0.00023 0.00000 0.00033 0.00023 2.07793 A21 2.09981 -0.00127 0.00000 -0.01215 -0.01211 2.08770 A22 2.07863 0.00093 0.00000 0.01189 0.01197 2.09060 A23 2.07934 -0.00142 0.00000 0.00610 0.00560 2.08494 A24 2.03965 0.00038 0.00000 -0.00068 -0.00053 2.03911 A25 2.07799 0.00108 0.00000 0.00488 0.00487 2.08286 A26 1.96322 -0.00049 0.00000 -0.00046 -0.00112 1.96210 A27 1.94299 -0.00069 0.00000 -0.01119 -0.01086 1.93213 A28 1.85485 0.00023 0.00000 0.00697 0.00706 1.86191 A29 1.93190 0.00095 0.00000 0.00608 0.00613 1.93804 A30 1.89839 0.00018 0.00000 0.00111 0.00139 1.89978 A31 1.86781 -0.00018 0.00000 -0.00233 -0.00241 1.86540 A32 2.11400 -0.00090 0.00000 -0.01130 -0.01167 2.10234 A33 2.07879 -0.00046 0.00000 -0.00219 -0.00206 2.07673 A34 2.02604 0.00123 0.00000 0.00871 0.00885 2.03489 A35 1.95196 0.00187 0.00000 0.01191 0.01120 1.96317 A36 1.93203 -0.00001 0.00000 0.00791 0.00801 1.94003 A37 1.90485 -0.00020 0.00000 -0.00602 -0.00583 1.89902 A38 1.92515 -0.00073 0.00000 0.00306 0.00302 1.92817 A39 1.88982 -0.00153 0.00000 -0.02313 -0.02282 1.86700 A40 1.85697 0.00049 0.00000 0.00499 0.00492 1.86189 A41 2.06714 0.00041 0.00000 0.00536 0.00528 2.07242 A42 2.08840 0.00011 0.00000 -0.00120 -0.00115 2.08725 A43 2.10298 -0.00056 0.00000 -0.00701 -0.00703 2.09595 D1 0.00568 0.00043 0.00000 0.00674 0.00673 0.01242 D2 2.72091 -0.00004 0.00000 0.02167 0.02170 2.74262 D3 -2.69815 0.00055 0.00000 -0.01412 -0.01412 -2.71228 D4 0.01708 0.00007 0.00000 0.00081 0.00085 0.01793 D5 0.07192 -0.00023 0.00000 0.00228 0.00231 0.07424 D6 -3.09670 0.00072 0.00000 0.01396 0.01397 -3.08274 D7 1.51747 0.00077 0.00000 -0.00430 -0.00434 1.51313 D8 2.81049 -0.00043 0.00000 0.02060 0.02066 2.83115 D9 -0.35813 0.00052 0.00000 0.03228 0.03231 -0.32582 D10 -2.02715 0.00057 0.00000 0.01403 0.01401 -2.01314 D11 -0.08120 -0.00050 0.00000 -0.01332 -0.01332 -0.09452 D12 3.06173 0.00030 0.00000 -0.01125 -0.01126 3.05047 D13 -2.82700 -0.00031 0.00000 -0.02901 -0.02897 -2.85597 D14 0.31593 0.00049 0.00000 -0.02694 -0.02691 0.28902 D15 0.12987 0.00046 0.00000 0.01530 0.01530 0.14517 D16 -3.01292 -0.00026 0.00000 0.01346 0.01348 -2.99944 D17 -0.12633 -0.00025 0.00000 -0.01159 -0.01164 -0.13797 D18 3.03942 -0.00112 0.00000 -0.02214 -0.02212 3.01730 D19 -1.34211 -0.00075 0.00000 -0.03227 -0.03219 -1.37431 D20 0.71967 0.00126 0.00000 0.00873 0.00872 0.72839 D21 -1.34487 0.00101 0.00000 0.01097 0.01110 -1.33378 D22 2.86254 0.00003 0.00000 -0.00012 -0.00003 2.86251 D23 2.59999 0.00041 0.00000 0.00785 0.00770 2.60768 D24 0.53544 0.00016 0.00000 0.01009 0.01007 0.54551 D25 -1.54033 -0.00081 0.00000 -0.00100 -0.00106 -1.54139 D26 -1.52383 0.00048 0.00000 0.00144 0.00134 -1.52248 D27 2.69481 0.00023 0.00000 0.00368 0.00372 2.69853 D28 0.61904 -0.00074 0.00000 -0.00740 -0.00741 0.61163 D29 -2.14206 0.00054 0.00000 -0.01936 -0.01926 -2.16132 D30 1.39193 0.00065 0.00000 -0.00736 -0.00739 1.38454 D31 -0.58555 -0.00014 0.00000 -0.00942 -0.00922 -0.59476 D32 2.94844 -0.00003 0.00000 0.00258 0.00266 2.95110 D33 2.80597 0.00026 0.00000 -0.01150 -0.01139 2.79458 D34 0.05677 0.00038 0.00000 0.00050 0.00049 0.05726 D35 1.35150 -0.00086 0.00000 -0.00843 -0.00842 1.34309 D36 -1.55456 -0.00060 0.00000 0.00592 0.00581 -1.54875 D37 0.03008 0.00040 0.00000 -0.00968 -0.00965 0.02043 D38 -2.87598 0.00066 0.00000 0.00467 0.00458 -2.87141 D39 2.92481 -0.00031 0.00000 -0.01109 -0.01096 2.91385 D40 0.01875 -0.00006 0.00000 0.00327 0.00326 0.02201 D41 -0.69211 0.00039 0.00000 0.05934 0.05911 -0.63300 D42 -2.87192 0.00005 0.00000 0.06032 0.06023 -2.81168 D43 1.38347 0.00049 0.00000 0.06485 0.06467 1.44814 D44 2.88719 0.00001 0.00000 0.03352 0.03335 2.92054 D45 0.70738 -0.00034 0.00000 0.03451 0.03448 0.74185 D46 -1.32042 0.00010 0.00000 0.03904 0.03891 -1.28151 D47 0.62279 -0.00010 0.00000 -0.01167 -0.01199 0.61079 D48 -2.75637 -0.00026 0.00000 -0.02532 -0.02546 -2.78183 D49 -2.96616 0.00010 0.00000 0.01333 0.01307 -2.95309 D50 -0.06213 -0.00006 0.00000 -0.00032 -0.00040 -0.06253 D51 0.15852 0.00043 0.00000 -0.07122 -0.07137 0.08715 D52 -1.99585 0.00004 0.00000 -0.08950 -0.08955 -2.08540 D53 2.24917 -0.00043 0.00000 -0.09656 -0.09667 2.15250 D54 2.34439 -0.00012 0.00000 -0.08163 -0.08180 2.26259 D55 0.19002 -0.00051 0.00000 -0.09991 -0.09999 0.09004 D56 -1.84814 -0.00098 0.00000 -0.10697 -0.10710 -1.95525 D57 -1.89140 0.00032 0.00000 -0.08028 -0.08033 -1.97173 D58 2.23741 -0.00007 0.00000 -0.09856 -0.09851 2.13890 D59 0.19925 -0.00054 0.00000 -0.10562 -0.10563 0.09362 D60 0.44701 0.00036 0.00000 0.05452 0.05451 0.50152 D61 2.60526 0.00115 0.00000 0.07543 0.07533 2.68060 D62 -1.65244 0.00046 0.00000 0.06984 0.06987 -1.58257 D63 -3.07574 -0.00009 0.00000 0.04070 0.04072 -3.03503 D64 -0.91749 0.00069 0.00000 0.06162 0.06154 -0.85595 D65 1.10799 0.00000 0.00000 0.05603 0.05608 1.16406 Item Value Threshold Converged? Maximum Force 0.003445 0.000450 NO RMS Force 0.000935 0.000300 NO Maximum Displacement 0.171615 0.001800 NO RMS Displacement 0.031749 0.001200 NO Predicted change in Energy=-5.419615D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.128453 0.684338 -1.210050 2 6 0 -0.341610 -0.670303 -1.154160 3 6 0 -1.617566 -0.910398 -0.443169 4 8 0 -2.048641 0.337078 0.006054 5 6 0 -1.255328 1.354926 -0.519783 6 8 0 -2.229850 -1.912327 -0.237936 7 8 0 -1.514045 2.509206 -0.371840 8 1 0 0.459211 1.212262 -1.924731 9 1 0 0.059806 -1.408548 -1.808376 10 6 0 0.692033 0.708151 1.431806 11 6 0 0.867593 -1.488621 0.527267 12 6 0 2.200289 -1.199633 -0.138196 13 6 0 1.385418 1.177274 0.345587 14 6 0 2.463520 0.329028 -0.303810 15 6 0 0.414531 -0.656483 1.520949 16 1 0 0.179091 1.398766 2.071536 17 1 0 0.516866 -2.503036 0.489746 18 1 0 2.272088 -1.711157 -1.088279 19 1 0 2.966990 -1.619791 0.504597 20 1 0 1.446140 2.237642 0.185065 21 1 0 2.577563 0.594921 -1.346365 22 1 0 3.399309 0.577665 0.185030 23 1 0 -0.325445 -1.001991 2.215600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372448 0.000000 3 C 2.312736 1.480275 0.000000 4 O 2.299265 2.296707 1.394210 0.000000 5 C 1.481892 2.310599 2.295382 1.393508 0.000000 6 O 3.479015 2.438757 1.192004 2.269843 3.421122 7 O 2.439797 3.477918 3.421915 2.268643 1.192134 8 H 1.065280 2.186126 3.318691 3.283778 2.221233 9 H 2.184859 1.064960 2.219351 3.284039 3.320669 10 C 2.766435 3.107374 3.386662 3.111552 2.831825 11 C 2.955018 2.226885 2.729854 3.479836 3.699848 12 C 3.181392 2.788123 3.840922 4.520586 4.314241 13 C 2.225937 2.940308 3.741446 3.551615 2.784594 14 C 2.768725 3.096855 4.267418 4.522795 3.863799 15 C 3.090467 2.779955 2.837543 3.057660 3.316442 16 H 3.372506 3.867466 3.857973 3.218103 2.962164 17 H 3.669481 2.607358 2.821812 3.857723 4.363908 18 H 3.393497 2.814096 4.023281 4.905255 4.708155 19 H 4.222651 3.820973 4.734939 5.406887 5.265574 20 H 2.615041 3.666841 4.437469 3.982171 2.928127 21 H 2.710922 3.187367 4.547621 4.826726 3.993983 22 H 3.795093 4.164773 5.270484 5.456196 4.771430 23 H 3.823295 3.386083 2.957536 3.105576 3.728547 6 7 8 9 10 6 O 0.000000 7 O 4.481101 0.000000 8 H 4.454142 2.826177 0.000000 9 H 2.821808 4.459759 2.653622 0.000000 10 C 4.265248 3.371012 3.402157 3.921595 0.000000 11 C 3.218573 4.739538 3.670673 2.472683 2.382189 12 C 4.488208 5.254176 3.469913 2.723016 2.894717 13 C 4.791272 3.270418 2.452229 3.617082 1.371397 14 C 5.201512 4.536390 2.724837 3.325768 2.508837 15 C 3.415197 4.162168 3.920065 3.431594 1.395414 16 H 4.701063 3.173306 4.010411 4.790507 1.072060 17 H 2.902224 5.476268 4.431304 2.586150 3.351103 18 H 4.585956 5.714855 3.540135 2.346125 3.834118 19 H 5.257763 6.156008 4.495676 3.721046 3.384444 20 H 5.560043 3.024332 2.544931 4.380689 2.112435 21 H 5.534088 4.621196 2.281015 3.250607 3.359506 22 H 6.169796 5.308673 3.673959 4.367034 2.983424 23 H 3.236558 4.520633 4.760350 4.062769 2.138733 11 12 13 14 15 11 C 0.000000 12 C 1.517378 0.000000 13 C 2.721791 2.558857 0.000000 14 C 2.557640 1.559976 1.517742 0.000000 15 C 1.372998 2.497340 2.384693 2.915362 0.000000 16 H 3.346014 3.964825 2.117352 3.464855 2.140707 17 H 1.073990 2.219704 3.784157 3.527008 2.117454 18 H 2.152236 1.081420 3.344427 2.194173 3.372081 19 H 2.103612 1.085147 3.217176 2.169078 2.911354 20 H 3.786405 3.533851 1.074168 2.217401 3.350338 21 H 3.282628 2.196004 2.150128 1.081955 3.803448 22 H 3.285765 2.168158 2.107384 1.084659 3.495240 23 H 2.123821 3.458143 3.342632 3.987150 1.072138 16 17 18 19 20 16 H 0.000000 17 H 4.223768 0.000000 18 H 4.902723 2.489586 0.000000 19 H 4.397655 2.604506 1.740255 0.000000 20 H 2.422374 4.840497 4.230439 4.158711 0.000000 21 H 4.252162 4.149111 2.340496 2.912501 2.514743 22 H 3.821376 4.229899 2.851429 2.262263 2.563278 23 H 2.457427 2.437457 4.262125 3.761560 4.213883 21 22 23 21 H 0.000000 22 H 1.738026 0.000000 23 H 4.864687 4.526844 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 0.349446 0.688186 1.095136 2 6 0 0.334090 -0.684158 1.088171 3 6 0 1.440139 -1.156293 0.225061 4 8 0 1.995202 -0.013458 -0.349095 5 6 0 1.457754 1.139017 0.220831 6 8 0 1.849319 -2.252174 -0.004048 7 8 0 1.872883 2.228808 -0.026574 8 1 0 -0.037975 1.330179 1.851821 9 1 0 -0.081552 -1.323011 1.831978 10 6 0 -0.827427 0.757412 -1.407531 11 6 0 -1.218594 -1.347837 -0.363627 12 6 0 -2.378822 -0.819670 0.459384 13 6 0 -1.274134 1.371623 -0.265634 14 6 0 -2.368935 0.736222 0.571753 15 6 0 -0.786297 -0.636568 -1.455569 16 1 0 -0.308349 1.331350 -2.149465 17 1 0 -1.032034 -2.404442 -0.316338 18 1 0 -2.393958 -1.279548 1.438032 19 1 0 -3.286835 -1.128763 -0.048078 20 1 0 -1.141686 2.432259 -0.159127 21 1 0 -2.288364 1.052721 1.603239 22 1 0 -3.313597 1.119544 0.201394 23 1 0 -0.218203 -1.123304 -2.223578 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2358758 0.9001326 0.6753465 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.4631258984 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=46074925. SCF Done: E(RHF) = -605.610195823 A.U. after 14 cycles Convg = 0.4595D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035509 -0.000850132 0.001272066 2 6 0.000049658 0.000296130 0.001208202 3 6 -0.000933737 0.000852002 -0.002012658 4 8 -0.000207321 0.000097871 0.000584380 5 6 0.000018601 0.000586449 -0.000037252 6 8 0.000417640 0.000046270 0.000430120 7 8 0.000059972 -0.000711919 -0.000533975 8 1 -0.000112299 -0.000164053 0.000059165 9 1 0.000062021 -0.000031988 -0.000239209 10 6 0.000111264 -0.000244056 0.001148540 11 6 0.000174692 0.001486478 0.000576079 12 6 -0.000096451 0.000176945 -0.000118512 13 6 -0.000639838 -0.000841870 -0.001308166 14 6 0.000647951 0.000316893 -0.000304962 15 6 0.000159413 -0.000587329 -0.000979745 16 1 -0.000657715 -0.000459078 0.000162864 17 1 -0.000056107 0.000166357 0.000154227 18 1 0.000030948 0.000134461 -0.000214734 19 1 0.000062347 0.000091252 -0.000185486 20 1 0.000112951 -0.000128906 -0.000240955 21 1 0.000300242 -0.000175172 0.000151556 22 1 0.000258744 -0.000207322 0.000178324 23 1 0.000201516 0.000150719 0.000250132 ------------------------------------------------------------------- Cartesian Forces: Max 0.002012658 RMS 0.000560388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001244293 RMS 0.000403073 Search for a saddle point. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08348 0.00105 0.01084 0.01127 0.01509 Eigenvalues --- 0.01777 0.01987 0.02232 0.02269 0.03064 Eigenvalues --- 0.03336 0.03633 0.03847 0.04545 0.05207 Eigenvalues --- 0.05440 0.05563 0.06201 0.06846 0.07850 Eigenvalues --- 0.09067 0.09486 0.09555 0.09703 0.11853 Eigenvalues --- 0.12065 0.13792 0.14395 0.14595 0.14740 Eigenvalues --- 0.15043 0.15478 0.16612 0.16966 0.19593 Eigenvalues --- 0.20975 0.22971 0.25095 0.27030 0.27448 Eigenvalues --- 0.29062 0.31306 0.31766 0.32959 0.34922 Eigenvalues --- 0.35428 0.35710 0.35905 0.36515 0.36719 Eigenvalues --- 0.36831 0.37441 0.37516 0.37626 0.37888 Eigenvalues --- 0.39246 0.43553 0.46089 0.48075 0.54007 Eigenvalues --- 0.54880 0.93305 1.05067 Eigenvectors required to have negative eigenvalues: R4 R7 D31 D3 D60 1 0.55089 0.52951 0.17949 -0.15151 -0.14667 D29 D62 A13 D61 D14 1 0.14434 -0.14226 0.13485 -0.13449 -0.12945 RFO step: Lambda0=2.858739519D-05 Lambda=-3.84100894D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04964986 RMS(Int)= 0.00106794 Iteration 2 RMS(Cart)= 0.00134946 RMS(Int)= 0.00026170 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00026170 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59355 -0.00059 0.00000 -0.00936 -0.00926 2.58429 R2 2.80037 -0.00052 0.00000 -0.00592 -0.00591 2.79446 R3 2.01309 -0.00018 0.00000 -0.00132 -0.00132 2.01177 R4 4.20641 -0.00074 0.00000 0.01560 0.01566 4.22208 R5 2.79731 -0.00047 0.00000 -0.00166 -0.00160 2.79572 R6 2.01248 0.00019 0.00000 0.00108 0.00108 2.01356 R7 4.20820 -0.00013 0.00000 0.02100 0.02126 4.22946 R8 2.63468 -0.00051 0.00000 0.00171 0.00171 2.63639 R9 2.25256 -0.00018 0.00000 -0.00092 -0.00092 2.25164 R10 2.63335 -0.00014 0.00000 -0.00247 -0.00251 2.63084 R11 2.25281 -0.00077 0.00000 -0.00196 -0.00196 2.25085 R12 5.35137 0.00074 0.00000 -0.04292 -0.04323 5.30814 R13 2.59156 0.00124 0.00000 -0.00130 -0.00106 2.59050 R14 2.63695 -0.00090 0.00000 0.00035 0.00056 2.63751 R15 2.02590 0.00012 0.00000 0.00037 0.00037 2.02627 R16 2.86743 0.00035 0.00000 0.00113 0.00099 2.86842 R17 2.59459 -0.00078 0.00000 -0.00905 -0.00897 2.58562 R18 2.02955 -0.00014 0.00000 -0.00065 -0.00065 2.02890 R19 2.94793 -0.00077 0.00000 -0.00201 -0.00230 2.94563 R20 2.04359 0.00013 0.00000 0.00106 0.00106 2.04465 R21 2.05063 -0.00010 0.00000 -0.00061 -0.00061 2.05002 R22 2.86812 0.00025 0.00000 -0.00049 -0.00057 2.86755 R23 2.02988 -0.00008 0.00000 -0.00049 -0.00049 2.02939 R24 2.04460 -0.00016 0.00000 -0.00087 -0.00087 2.04373 R25 2.04971 0.00026 0.00000 0.00146 0.00146 2.05117 R26 2.02605 -0.00003 0.00000 0.00028 0.00028 2.02632 A1 1.88555 -0.00003 0.00000 0.00412 0.00401 1.88956 A2 2.21698 -0.00023 0.00000 -0.00266 -0.00270 2.21427 A3 2.10335 0.00022 0.00000 0.00521 0.00521 2.10856 A4 1.88970 -0.00001 0.00000 -0.00341 -0.00345 1.88625 A5 2.21512 -0.00012 0.00000 0.00222 0.00220 2.21733 A6 2.10311 -0.00002 0.00000 0.00409 0.00409 2.10720 A7 1.85058 0.00015 0.00000 0.00190 0.00185 1.85243 A8 2.29400 -0.00014 0.00000 -0.00004 -0.00003 2.29397 A9 2.13860 -0.00001 0.00000 -0.00188 -0.00187 2.13673 A10 1.93472 -0.00030 0.00000 -0.00625 -0.00639 1.92834 A11 1.85266 0.00011 0.00000 0.00007 0.00005 1.85271 A12 2.29293 0.00034 0.00000 0.00035 0.00022 2.29315 A13 1.26058 -0.00106 0.00000 0.01333 0.01294 1.27352 A14 2.13750 -0.00045 0.00000 -0.00046 -0.00032 2.13718 A15 1.53539 0.00124 0.00000 -0.03580 -0.03594 1.49946 A16 1.85965 0.00012 0.00000 0.01511 0.01540 1.87506 A17 1.29086 0.00045 0.00000 -0.00833 -0.00806 1.28280 A18 1.70180 0.00018 0.00000 0.03052 0.03019 1.73198 A19 1.50584 -0.00051 0.00000 -0.03524 -0.03480 1.47104 A20 2.07793 -0.00032 0.00000 -0.00287 -0.00305 2.07488 A21 2.08770 0.00021 0.00000 0.00822 0.00784 2.09554 A22 2.09060 0.00014 0.00000 -0.00952 -0.00914 2.08147 A23 2.08494 0.00090 0.00000 0.01947 0.01874 2.10368 A24 2.03911 -0.00029 0.00000 -0.00367 -0.00344 2.03567 A25 2.08286 -0.00061 0.00000 -0.00660 -0.00640 2.07647 A26 1.96210 0.00005 0.00000 0.00387 0.00254 1.96463 A27 1.93213 0.00025 0.00000 0.00051 0.00085 1.93298 A28 1.86191 -0.00007 0.00000 0.00337 0.00386 1.86577 A29 1.93804 -0.00024 0.00000 -0.00101 -0.00056 1.93748 A30 1.89978 -0.00003 0.00000 -0.00475 -0.00449 1.89529 A31 1.86540 0.00003 0.00000 -0.00225 -0.00243 1.86296 A32 2.10234 0.00066 0.00000 0.00011 -0.00053 2.10181 A33 2.07673 -0.00005 0.00000 0.00359 0.00384 2.08057 A34 2.03489 -0.00064 0.00000 -0.00339 -0.00302 2.03187 A35 1.96317 -0.00076 0.00000 -0.00306 -0.00433 1.95884 A36 1.94003 0.00011 0.00000 -0.00271 -0.00240 1.93763 A37 1.89902 0.00001 0.00000 -0.00182 -0.00143 1.89759 A38 1.92817 0.00030 0.00000 0.00639 0.00691 1.93508 A39 1.86700 0.00050 0.00000 0.00057 0.00083 1.86782 A40 1.86189 -0.00011 0.00000 0.00082 0.00065 1.86254 A41 2.07242 -0.00046 0.00000 0.00021 -0.00027 2.07214 A42 2.08725 0.00001 0.00000 -0.00181 -0.00155 2.08570 A43 2.09595 0.00047 0.00000 0.00080 0.00099 2.09694 D1 0.01242 0.00042 0.00000 -0.00786 -0.00780 0.00461 D2 2.74262 0.00005 0.00000 0.00041 0.00038 2.74300 D3 -2.71228 0.00046 0.00000 -0.02649 -0.02641 -2.73868 D4 0.01793 0.00008 0.00000 -0.01822 -0.01822 -0.00030 D5 0.07424 -0.00006 0.00000 0.02012 0.02021 0.09445 D6 -3.08274 0.00011 0.00000 0.01676 0.01668 -3.06606 D7 1.51313 0.00092 0.00000 -0.01490 -0.01500 1.49813 D8 2.83115 -0.00022 0.00000 0.03510 0.03525 2.86641 D9 -0.32582 -0.00005 0.00000 0.03173 0.03171 -0.29410 D10 -2.01314 0.00076 0.00000 0.00008 0.00004 -2.01310 D11 -0.09452 -0.00065 0.00000 -0.00715 -0.00729 -0.10181 D12 3.05047 0.00021 0.00000 0.00113 0.00110 3.05158 D13 -2.85597 -0.00027 0.00000 -0.01442 -0.01449 -2.87047 D14 0.28902 0.00059 0.00000 -0.00614 -0.00610 0.28292 D15 0.14517 0.00058 0.00000 0.02013 0.02024 0.16542 D16 -2.99944 -0.00018 0.00000 0.01277 0.01279 -2.98665 D17 -0.13797 -0.00033 0.00000 -0.02460 -0.02466 -0.16263 D18 3.01730 -0.00049 0.00000 -0.02162 -0.02152 2.99578 D19 -1.37431 0.00040 0.00000 -0.02718 -0.02659 -1.40090 D20 0.72839 0.00036 0.00000 0.03679 0.03676 0.76515 D21 -1.33378 0.00074 0.00000 0.04754 0.04765 -1.28612 D22 2.86251 0.00065 0.00000 0.06118 0.06153 2.92404 D23 2.60768 0.00018 0.00000 0.04745 0.04724 2.65492 D24 0.54551 0.00057 0.00000 0.05820 0.05813 0.60364 D25 -1.54139 0.00048 0.00000 0.07184 0.07201 -1.46938 D26 -1.52248 0.00014 0.00000 0.03738 0.03713 -1.48536 D27 2.69853 0.00053 0.00000 0.04813 0.04802 2.74655 D28 0.61163 0.00044 0.00000 0.06177 0.06190 0.67353 D29 -2.16132 -0.00061 0.00000 -0.03482 -0.03458 -2.19591 D30 1.38454 -0.00040 0.00000 -0.03495 -0.03472 1.34982 D31 -0.59476 -0.00005 0.00000 -0.00261 -0.00259 -0.59735 D32 2.95110 0.00016 0.00000 -0.00274 -0.00272 2.94838 D33 2.79458 -0.00020 0.00000 0.01762 0.01769 2.81227 D34 0.05726 0.00002 0.00000 0.01749 0.01756 0.07482 D35 1.34309 0.00045 0.00000 -0.01416 -0.01435 1.32874 D36 -1.54875 0.00031 0.00000 -0.01069 -0.01083 -1.55958 D37 0.02043 -0.00017 0.00000 -0.02112 -0.02121 -0.00078 D38 -2.87141 -0.00031 0.00000 -0.01765 -0.01769 -2.88910 D39 2.91385 -0.00002 0.00000 -0.03882 -0.03888 2.87497 D40 0.02201 -0.00016 0.00000 -0.03535 -0.03536 -0.01335 D41 -0.63300 -0.00012 0.00000 0.07967 0.07983 -0.55317 D42 -2.81168 -0.00003 0.00000 0.07772 0.07800 -2.73368 D43 1.44814 -0.00017 0.00000 0.07823 0.07826 1.52640 D44 2.92054 0.00001 0.00000 0.05783 0.05782 2.97836 D45 0.74185 0.00009 0.00000 0.05588 0.05599 0.79785 D46 -1.28151 -0.00004 0.00000 0.05639 0.05625 -1.22526 D47 0.61079 0.00009 0.00000 -0.01820 -0.01834 0.59245 D48 -2.78183 0.00016 0.00000 -0.02208 -0.02226 -2.80409 D49 -2.95309 0.00004 0.00000 0.00509 0.00506 -2.94803 D50 -0.06253 0.00012 0.00000 0.00122 0.00115 -0.06138 D51 0.08715 -0.00033 0.00000 -0.09657 -0.09639 -0.00924 D52 -2.08540 -0.00023 0.00000 -0.10061 -0.10039 -2.18580 D53 2.15250 -0.00017 0.00000 -0.09892 -0.09892 2.05358 D54 2.26259 -0.00014 0.00000 -0.09377 -0.09378 2.16881 D55 0.09004 -0.00005 0.00000 -0.09781 -0.09778 -0.00775 D56 -1.95525 0.00002 0.00000 -0.09612 -0.09631 -2.05156 D57 -1.97173 -0.00026 0.00000 -0.10000 -0.09979 -2.07152 D58 2.13890 -0.00016 0.00000 -0.10404 -0.10380 2.03510 D59 0.09362 -0.00010 0.00000 -0.10236 -0.10232 -0.00871 D60 0.50152 0.00014 0.00000 0.06512 0.06524 0.56676 D61 2.68060 -0.00005 0.00000 0.06417 0.06413 2.74473 D62 -1.58257 0.00025 0.00000 0.06878 0.06898 -1.51359 D63 -3.03503 0.00005 0.00000 0.06678 0.06689 -2.96814 D64 -0.85595 -0.00014 0.00000 0.06583 0.06578 -0.79018 D65 1.16406 0.00016 0.00000 0.07044 0.07062 1.23469 Item Value Threshold Converged? Maximum Force 0.001244 0.000450 NO RMS Force 0.000403 0.000300 NO Maximum Displacement 0.187348 0.001800 NO RMS Displacement 0.049665 0.001200 NO Predicted change in Energy=-2.146353D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.128943 0.651469 -1.225446 2 6 0 -0.368388 -0.692267 -1.140465 3 6 0 -1.636397 -0.886831 -0.403570 4 8 0 -2.027132 0.378090 0.036491 5 6 0 -1.230330 1.362635 -0.541386 6 8 0 -2.267877 -1.869038 -0.166477 7 8 0 -1.467938 2.524409 -0.429391 8 1 0 0.475444 1.148155 -1.947495 9 1 0 0.010878 -1.453703 -1.782125 10 6 0 0.665036 0.698208 1.422363 11 6 0 0.894009 -1.492428 0.525469 12 6 0 2.205367 -1.181250 -0.172765 13 6 0 1.369140 1.175160 0.347215 14 6 0 2.483073 0.349531 -0.269317 15 6 0 0.421349 -0.673003 1.514027 16 1 0 0.104156 1.372556 2.039128 17 1 0 0.561289 -2.512680 0.492263 18 1 0 2.238424 -1.643908 -1.150282 19 1 0 2.992788 -1.639131 0.416432 20 1 0 1.407405 2.234311 0.173960 21 1 0 2.661950 0.647464 -1.293462 22 1 0 3.389188 0.574865 0.284170 23 1 0 -0.312977 -1.033646 2.207205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367546 0.000000 3 C 2.305269 1.479431 0.000000 4 O 2.295723 2.298330 1.395118 0.000000 5 C 1.478766 2.307480 2.289974 1.392180 0.000000 6 O 3.471227 2.437519 1.191516 2.269083 3.414787 7 O 2.436086 3.472987 3.415495 2.266369 1.191100 8 H 1.064581 2.179565 3.314324 3.285131 2.220993 9 H 2.182016 1.065531 2.221547 3.288817 3.318402 10 C 2.764685 3.093457 3.338109 3.044813 2.808948 11 C 2.951005 2.238134 2.762754 3.502999 3.715156 12 C 3.148968 2.792806 3.859935 4.515460 4.290833 13 C 2.234226 2.952877 3.721389 3.502362 2.753544 14 C 2.797853 3.158335 4.303098 4.520652 3.858726 15 C 3.092210 2.769546 2.820854 3.046797 3.331154 16 H 3.351380 3.820551 3.755147 3.088998 2.905169 17 H 3.665896 2.616106 2.876756 3.906944 4.392767 18 H 3.298308 2.775102 4.018082 4.867430 4.630585 19 H 4.205689 3.823348 4.761061 5.423388 5.269036 20 H 2.612296 3.666881 4.397704 3.906469 2.868656 21 H 2.791724 3.316811 4.649920 4.881478 4.028267 22 H 3.829106 4.213619 5.278830 5.425550 4.758369 23 H 3.828391 3.365487 2.930723 3.105371 3.760114 6 7 8 9 10 6 O 0.000000 7 O 4.473411 0.000000 8 H 4.449864 2.824084 0.000000 9 H 2.824101 4.454454 2.648175 0.000000 10 C 4.209174 3.363567 3.405046 3.915021 0.000000 11 C 3.258550 4.756630 3.641898 2.471116 2.378178 12 C 4.525815 5.224072 3.401239 2.734969 2.906787 13 C 4.770631 3.236139 2.462745 3.645530 1.370836 14 C 5.244441 4.512893 2.735810 3.413502 2.507712 15 C 3.389179 4.191625 3.911735 3.412125 1.395709 16 H 4.582485 3.145128 4.010159 4.753780 1.072256 17 H 2.975298 5.508128 4.400171 2.568507 3.344496 18 H 4.617933 5.624204 3.396949 2.323223 3.818319 19 H 5.297852 6.160240 4.437807 3.709424 3.448692 20 H 5.519155 2.952251 2.559074 4.402046 2.114057 21 H 5.648546 4.617956 2.336505 3.417876 3.371342 22 H 6.178845 5.282193 3.714686 4.449454 2.954945 23 H 3.186515 4.576607 4.758507 4.024436 2.138178 11 12 13 14 15 11 C 0.000000 12 C 1.517901 0.000000 13 C 2.715428 2.553884 0.000000 14 C 2.559224 1.558760 1.517440 0.000000 15 C 1.368251 2.507249 2.382323 2.911460 0.000000 16 H 3.335141 3.978628 2.121726 3.469114 2.135569 17 H 1.073648 2.217648 3.778073 3.530654 2.109027 18 H 2.153727 1.081982 3.308368 2.193115 3.367931 19 H 2.106724 1.084823 3.249809 2.164449 2.958110 20 H 3.778322 3.524630 1.073909 2.214938 3.349710 21 H 3.318624 2.192858 2.154447 1.081496 3.826999 22 H 3.249284 2.166601 2.108299 1.085434 3.446417 23 H 2.120266 3.468155 3.341842 3.982994 1.072285 16 17 18 19 20 16 H 0.000000 17 H 4.206760 0.000000 18 H 4.881239 2.503098 0.000000 19 H 4.477455 2.584768 1.738873 0.000000 20 H 2.433091 4.832304 4.181482 4.192348 0.000000 21 H 4.263124 4.193818 2.334580 2.874319 2.499059 22 H 3.808888 4.192046 2.881816 2.253088 2.587155 23 H 2.447869 2.427531 4.260843 3.808092 4.215844 21 22 23 21 H 0.000000 22 H 1.738698 0.000000 23 H 4.891932 4.471174 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 0.340573 0.679545 1.099952 2 6 0 0.349310 -0.687969 1.096769 3 6 0 1.457105 -1.137860 0.225503 4 8 0 1.980001 0.014014 -0.362816 5 6 0 1.436760 1.152024 0.227090 6 8 0 1.885791 -2.225011 -0.006966 7 8 0 1.838501 2.248149 -0.009195 8 1 0 -0.072376 1.313909 1.848544 9 1 0 -0.054659 -1.334198 1.841453 10 6 0 -0.791199 0.698590 -1.422391 11 6 0 -1.240556 -1.363549 -0.326311 12 6 0 -2.377486 -0.793972 0.502540 13 6 0 -1.256382 1.351787 -0.310578 14 6 0 -2.392297 0.764713 0.506528 15 6 0 -0.783600 -0.697075 -1.430446 16 1 0 -0.220103 1.230039 -2.158016 17 1 0 -1.072974 -2.421360 -0.250996 18 1 0 -2.349409 -1.184221 1.511304 19 1 0 -3.300940 -1.147494 0.056340 20 1 0 -1.101588 2.410771 -0.221837 21 1 0 -2.379424 1.150159 1.516924 22 1 0 -3.318238 1.105526 0.054151 23 1 0 -0.218014 -1.217747 -2.177981 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2403570 0.9008265 0.6763058 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 826.1894534306 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=46074925. SCF Done: E(RHF) = -605.610211733 A.U. after 13 cycles Convg = 0.6847D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000871965 0.000034491 -0.001602386 2 6 -0.000713850 -0.000290736 -0.000974612 3 6 -0.000722391 -0.000881680 0.000678129 4 8 -0.000639281 -0.001301358 -0.001360292 5 6 0.000143855 0.000719057 0.000576211 6 8 -0.000125100 -0.000612409 0.000093662 7 8 -0.000296219 0.002000297 -0.000398173 8 1 0.000092072 0.000487530 -0.000182562 9 1 -0.000199392 0.000221562 0.000387810 10 6 0.000736199 0.001802004 -0.000894522 11 6 0.000539216 -0.002146797 0.000364036 12 6 0.000071718 -0.000490690 -0.000192272 13 6 0.000877855 0.001293720 0.001852010 14 6 -0.000810098 -0.000399990 0.000575438 15 6 0.000795439 -0.000521766 0.000679947 16 1 0.000870322 0.000361288 0.000255751 17 1 0.000254536 -0.000480520 -0.000247871 18 1 -0.000343835 -0.000173997 0.000286952 19 1 -0.000224201 -0.000516632 0.000133631 20 1 -0.000389890 0.000192960 0.000258018 21 1 -0.000456043 0.000453784 -0.000142079 22 1 -0.000525618 0.000330097 -0.000001784 23 1 0.000192740 -0.000080218 -0.000145042 ------------------------------------------------------------------- Cartesian Forces: Max 0.002146797 RMS 0.000741421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002256151 RMS 0.000618456 Search for a saddle point. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 14 15 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07484 0.00200 0.00812 0.01097 0.01506 Eigenvalues --- 0.01815 0.01910 0.02201 0.02269 0.02928 Eigenvalues --- 0.03512 0.03606 0.03866 0.04550 0.05161 Eigenvalues --- 0.05437 0.05540 0.06195 0.06834 0.07728 Eigenvalues --- 0.09061 0.09474 0.09579 0.09709 0.11762 Eigenvalues --- 0.11984 0.13914 0.14327 0.14760 0.14799 Eigenvalues --- 0.15039 0.15477 0.16318 0.17077 0.19662 Eigenvalues --- 0.21163 0.22643 0.25076 0.26766 0.27539 Eigenvalues --- 0.28843 0.30806 0.31509 0.32532 0.34922 Eigenvalues --- 0.35426 0.35705 0.35907 0.36547 0.36720 Eigenvalues --- 0.36831 0.37438 0.37516 0.37626 0.37885 Eigenvalues --- 0.39050 0.43566 0.46145 0.47948 0.53997 Eigenvalues --- 0.54918 0.93318 1.05061 Eigenvectors required to have negative eigenvalues: R4 R7 D31 D3 D41 1 0.53993 0.53636 0.17888 -0.15562 0.14201 D29 D14 D62 R1 D60 1 0.13804 -0.13026 -0.12733 -0.12506 -0.12487 RFO step: Lambda0=3.487162819D-05 Lambda=-2.56855717D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01781931 RMS(Int)= 0.00016403 Iteration 2 RMS(Cart)= 0.00020680 RMS(Int)= 0.00004005 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58429 0.00148 0.00000 0.00411 0.00412 2.58841 R2 2.79446 0.00109 0.00000 0.00292 0.00292 2.79738 R3 2.01177 0.00040 0.00000 0.00098 0.00098 2.01275 R4 4.22208 0.00012 0.00000 -0.01515 -0.01514 4.20694 R5 2.79572 0.00072 0.00000 0.00140 0.00141 2.79713 R6 2.01356 -0.00046 0.00000 -0.00111 -0.00111 2.01245 R7 4.22946 0.00132 0.00000 0.00481 0.00482 4.23428 R8 2.63639 0.00039 0.00000 -0.00004 -0.00004 2.63635 R9 2.25164 0.00059 0.00000 0.00051 0.00051 2.25215 R10 2.63084 0.00160 0.00000 0.00406 0.00405 2.63489 R11 2.25085 0.00197 0.00000 0.00161 0.00161 2.25246 R12 5.30814 0.00169 0.00000 0.04247 0.04245 5.35059 R13 2.59050 -0.00215 0.00000 -0.00158 -0.00153 2.58897 R14 2.63751 0.00226 0.00000 0.00400 0.00404 2.64154 R15 2.02627 -0.00008 0.00000 0.00005 0.00005 2.02632 R16 2.86842 -0.00083 0.00000 -0.00185 -0.00188 2.86654 R17 2.58562 0.00100 0.00000 0.00239 0.00238 2.58800 R18 2.02890 0.00039 0.00000 0.00079 0.00079 2.02970 R19 2.94563 0.00151 0.00000 0.00331 0.00326 2.94889 R20 2.04465 -0.00020 0.00000 -0.00067 -0.00067 2.04398 R21 2.05002 0.00013 0.00000 0.00047 0.00047 2.05049 R22 2.86755 -0.00049 0.00000 0.00044 0.00044 2.86798 R23 2.02939 0.00013 0.00000 0.00039 0.00039 2.02978 R24 2.04373 0.00018 0.00000 0.00032 0.00032 2.04405 R25 2.05117 -0.00037 0.00000 -0.00095 -0.00095 2.05022 R26 2.02632 -0.00020 0.00000 -0.00042 -0.00042 2.02590 A1 1.88956 -0.00036 0.00000 -0.00208 -0.00210 1.88746 A2 2.21427 0.00047 0.00000 0.00101 0.00099 2.21526 A3 2.10856 -0.00007 0.00000 -0.00289 -0.00290 2.10566 A4 1.88625 0.00070 0.00000 0.00362 0.00362 1.88986 A5 2.21733 -0.00016 0.00000 0.00053 0.00052 2.21785 A6 2.10720 -0.00054 0.00000 -0.00189 -0.00191 2.10529 A7 1.85243 -0.00064 0.00000 -0.00326 -0.00326 1.84917 A8 2.29397 0.00009 0.00000 0.00063 0.00063 2.29460 A9 2.13673 0.00055 0.00000 0.00261 0.00260 2.13934 A10 1.92834 0.00088 0.00000 0.00415 0.00413 1.93246 A11 1.85271 -0.00048 0.00000 -0.00180 -0.00177 1.85094 A12 2.29315 0.00000 0.00000 -0.00073 -0.00071 2.29244 A13 1.27352 0.00009 0.00000 -0.01204 -0.01206 1.26146 A14 2.13718 0.00050 0.00000 0.00268 0.00259 2.13977 A15 1.49946 0.00041 0.00000 0.01186 0.01181 1.51127 A16 1.87506 0.00002 0.00000 0.00700 0.00699 1.88205 A17 1.28280 -0.00095 0.00000 -0.00574 -0.00575 1.27705 A18 1.73198 0.00023 0.00000 -0.00950 -0.00950 1.72249 A19 1.47104 0.00094 0.00000 0.01179 0.01180 1.48284 A20 2.07488 0.00028 0.00000 -0.00048 -0.00054 2.07434 A21 2.09554 -0.00031 0.00000 -0.00234 -0.00232 2.09322 A22 2.08147 0.00011 0.00000 0.00220 0.00224 2.08371 A23 2.10368 -0.00112 0.00000 -0.00774 -0.00785 2.09583 A24 2.03567 0.00009 0.00000 0.00114 0.00119 2.03686 A25 2.07647 0.00104 0.00000 0.00621 0.00627 2.08274 A26 1.96463 -0.00020 0.00000 -0.00100 -0.00120 1.96343 A27 1.93298 -0.00034 0.00000 -0.00138 -0.00133 1.93165 A28 1.86577 -0.00014 0.00000 -0.00335 -0.00326 1.86251 A29 1.93748 0.00049 0.00000 0.00276 0.00284 1.94032 A30 1.89529 0.00028 0.00000 0.00287 0.00289 1.89818 A31 1.86296 -0.00010 0.00000 0.00001 -0.00003 1.86293 A32 2.10181 -0.00079 0.00000 -0.00162 -0.00172 2.10008 A33 2.08057 -0.00011 0.00000 -0.00263 -0.00261 2.07796 A34 2.03187 0.00098 0.00000 0.00088 0.00091 2.03278 A35 1.95884 0.00127 0.00000 0.00352 0.00334 1.96217 A36 1.93763 -0.00006 0.00000 0.00198 0.00202 1.93965 A37 1.89759 -0.00004 0.00000 0.00074 0.00079 1.89839 A38 1.93508 -0.00075 0.00000 -0.00557 -0.00549 1.92959 A39 1.86782 -0.00073 0.00000 -0.00146 -0.00144 1.86638 A40 1.86254 0.00024 0.00000 0.00066 0.00063 1.86317 A41 2.07214 0.00067 0.00000 0.00252 0.00244 2.07459 A42 2.08570 -0.00014 0.00000 -0.00103 -0.00099 2.08471 A43 2.09694 -0.00057 0.00000 -0.00089 -0.00085 2.09609 D1 0.00461 0.00029 0.00000 -0.00329 -0.00329 0.00132 D2 2.74300 0.00019 0.00000 0.00235 0.00235 2.74534 D3 -2.73868 0.00022 0.00000 0.00813 0.00813 -2.73055 D4 -0.00030 0.00012 0.00000 0.01376 0.01377 0.01347 D5 0.09445 -0.00059 0.00000 0.00056 0.00057 0.09502 D6 -3.06606 0.00017 0.00000 0.00948 0.00947 -3.05659 D7 1.49813 0.00007 0.00000 0.01011 0.01010 1.50823 D8 2.86641 -0.00038 0.00000 -0.00898 -0.00896 2.85744 D9 -0.29410 0.00038 0.00000 -0.00007 -0.00007 -0.29417 D10 -2.01310 0.00028 0.00000 0.00057 0.00057 -2.01253 D11 -0.10181 0.00008 0.00000 0.00474 0.00473 -0.09708 D12 3.05158 -0.00005 0.00000 0.00723 0.00722 3.05880 D13 -2.87047 0.00009 0.00000 -0.00103 -0.00103 -2.87150 D14 0.28292 -0.00004 0.00000 0.00146 0.00146 0.28438 D15 0.16542 -0.00040 0.00000 -0.00415 -0.00414 0.16128 D16 -2.98665 -0.00029 0.00000 -0.00637 -0.00637 -2.99302 D17 -0.16263 0.00054 0.00000 0.00199 0.00198 -0.16065 D18 2.99578 -0.00013 0.00000 -0.00590 -0.00591 2.98987 D19 -1.40090 0.00023 0.00000 0.01046 0.01051 -1.39039 D20 0.76515 0.00036 0.00000 -0.00829 -0.00826 0.75689 D21 -1.28612 0.00015 0.00000 -0.00999 -0.01000 -1.29612 D22 2.92404 -0.00008 0.00000 -0.01399 -0.01397 2.91006 D23 2.65492 -0.00032 0.00000 -0.01218 -0.01222 2.64270 D24 0.60364 -0.00052 0.00000 -0.01388 -0.01395 0.58969 D25 -1.46938 -0.00075 0.00000 -0.01789 -0.01793 -1.48731 D26 -1.48536 0.00035 0.00000 -0.00466 -0.00461 -1.48997 D27 2.74655 0.00015 0.00000 -0.00636 -0.00634 2.74021 D28 0.67353 -0.00009 0.00000 -0.01036 -0.01032 0.66320 D29 -2.19591 0.00086 0.00000 0.00872 0.00873 -2.18717 D30 1.34982 0.00040 0.00000 0.01795 0.01796 1.36778 D31 -0.59735 0.00054 0.00000 -0.00545 -0.00543 -0.60278 D32 2.94838 0.00008 0.00000 0.00378 0.00380 2.95218 D33 2.81227 0.00020 0.00000 -0.00320 -0.00319 2.80908 D34 0.07482 -0.00027 0.00000 0.00603 0.00603 0.08085 D35 1.32874 -0.00113 0.00000 0.00390 0.00389 1.33262 D36 -1.55958 -0.00090 0.00000 0.00135 0.00134 -1.55824 D37 -0.00078 -0.00017 0.00000 0.01549 0.01548 0.01470 D38 -2.88910 0.00005 0.00000 0.01294 0.01294 -2.87616 D39 2.87497 0.00010 0.00000 0.01256 0.01255 2.88752 D40 -0.01335 0.00033 0.00000 0.01001 0.01001 -0.00334 D41 -0.55317 0.00039 0.00000 -0.03022 -0.03017 -0.58333 D42 -2.73368 0.00016 0.00000 -0.03204 -0.03198 -2.76566 D43 1.52640 0.00054 0.00000 -0.02943 -0.02941 1.49699 D44 2.97836 0.00012 0.00000 -0.03061 -0.03059 2.94777 D45 0.79785 -0.00012 0.00000 -0.03244 -0.03241 0.76544 D46 -1.22526 0.00026 0.00000 -0.02982 -0.02984 -1.25509 D47 0.59245 -0.00004 0.00000 0.00325 0.00324 0.59569 D48 -2.80409 -0.00020 0.00000 0.00580 0.00579 -2.79830 D49 -2.94803 0.00002 0.00000 0.00244 0.00245 -2.94557 D50 -0.06138 -0.00014 0.00000 0.00500 0.00500 -0.05638 D51 -0.00924 0.00014 0.00000 0.03738 0.03742 0.02818 D52 -2.18580 0.00022 0.00000 0.04056 0.04060 -2.14520 D53 2.05358 -0.00002 0.00000 0.03816 0.03817 2.09175 D54 2.16881 -0.00008 0.00000 0.03694 0.03695 2.20576 D55 -0.00775 -0.00001 0.00000 0.04012 0.04012 0.03237 D56 -2.05156 -0.00024 0.00000 0.03772 0.03770 -2.01386 D57 -2.07152 0.00026 0.00000 0.04026 0.04031 -2.03122 D58 2.03510 0.00033 0.00000 0.04344 0.04348 2.07859 D59 -0.00871 0.00009 0.00000 0.04105 0.04106 0.03235 D60 0.56676 -0.00018 0.00000 -0.02217 -0.02214 0.54462 D61 2.74473 0.00012 0.00000 -0.02119 -0.02119 2.72354 D62 -1.51359 -0.00041 0.00000 -0.02417 -0.02413 -1.53772 D63 -2.96814 0.00004 0.00000 -0.03191 -0.03191 -3.00005 D64 -0.79018 0.00035 0.00000 -0.03093 -0.03095 -0.82112 D65 1.23469 -0.00019 0.00000 -0.03392 -0.03389 1.20080 Item Value Threshold Converged? Maximum Force 0.002256 0.000450 NO RMS Force 0.000618 0.000300 NO Maximum Displacement 0.074751 0.001800 NO RMS Displacement 0.017819 0.001200 NO Predicted change in Energy=-1.149387D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.126264 0.662087 -1.216175 2 6 0 -0.365207 -0.684586 -1.141785 3 6 0 -1.640082 -0.890681 -0.418500 4 8 0 -2.040117 0.371638 0.020606 5 6 0 -1.239861 1.365829 -0.540921 6 8 0 -2.266914 -1.878116 -0.189567 7 8 0 -1.486680 2.526821 -0.431716 8 1 0 0.478969 1.165921 -1.933314 9 1 0 0.024441 -1.442012 -1.780989 10 6 0 0.679531 0.698180 1.430645 11 6 0 0.891356 -1.496218 0.526437 12 6 0 2.208146 -1.188174 -0.160720 13 6 0 1.371589 1.175269 0.348790 14 6 0 2.473582 0.344707 -0.282959 15 6 0 0.425125 -0.673595 1.517133 16 1 0 0.132716 1.375269 2.057008 17 1 0 0.551683 -2.514302 0.484606 18 1 0 2.256764 -1.671357 -1.127200 19 1 0 2.989276 -1.630008 0.449197 20 1 0 1.418051 2.235894 0.185577 21 1 0 2.622998 0.633587 -1.314572 22 1 0 3.391092 0.583278 0.244614 23 1 0 -0.310682 -1.030461 2.210351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369729 0.000000 3 C 2.310632 1.480177 0.000000 4 O 2.297133 2.296103 1.395095 0.000000 5 C 1.480310 2.308735 2.294995 1.394324 0.000000 6 O 3.476915 2.438795 1.191787 2.270903 3.420740 7 O 2.437896 3.474915 3.420968 2.270617 1.191951 8 H 1.065103 2.182551 3.318833 3.285496 2.221058 9 H 2.183794 1.064942 2.220581 3.285950 3.319668 10 C 2.766996 3.101760 3.365178 3.080799 2.831411 11 C 2.954747 2.240683 2.769072 3.512589 3.724601 12 C 3.160210 2.799685 3.868309 4.529198 4.307695 13 C 2.226216 2.949124 3.731896 3.520407 2.765424 14 C 2.780436 3.139387 4.297300 4.523976 3.859909 15 C 3.091772 2.773912 2.838817 3.067495 3.341708 16 H 3.359975 3.837083 3.795456 3.142517 2.938247 17 H 3.666295 2.614133 2.873253 3.906581 4.395083 18 H 3.336420 2.801546 4.036969 4.894330 4.668469 19 H 4.211146 3.831135 4.767647 5.430015 5.276454 20 H 2.612793 3.670300 4.415038 3.932124 2.889518 21 H 2.751170 3.270597 4.615213 4.857567 4.007043 22 H 3.809450 4.199924 5.284410 5.439945 4.761846 23 H 3.826200 3.370373 2.949186 3.122788 3.764980 6 7 8 9 10 6 O 0.000000 7 O 4.480052 0.000000 8 H 4.454962 2.823229 0.000000 9 H 2.823671 4.455968 2.651624 0.000000 10 C 4.236026 3.391870 3.402238 3.914608 0.000000 11 C 3.260855 4.770530 3.647933 2.465501 2.382823 12 C 4.528026 5.246558 3.416710 2.730984 2.903005 13 C 4.780344 3.256622 2.450481 3.633307 1.370025 14 C 5.236598 4.524094 2.715979 3.381530 2.505993 15 C 3.407458 4.206623 3.910537 3.410077 1.397845 16 H 4.624914 3.184692 4.010784 4.762249 1.072281 17 H 2.967108 5.514299 4.404051 2.561389 3.351325 18 H 4.624453 5.667606 3.443910 2.337371 3.826870 19 H 5.300670 6.171662 4.449181 3.714743 3.423247 20 H 5.535772 2.983815 2.552727 4.397331 2.111912 21 H 5.611196 4.610121 2.294140 3.358296 3.364142 22 H 6.185467 5.294095 3.682838 4.420317 2.961830 23 H 3.210135 4.584510 4.755796 4.026472 2.139313 11 12 13 14 15 11 C 0.000000 12 C 1.516908 0.000000 13 C 2.720114 2.558376 0.000000 14 C 2.558821 1.560488 1.517672 0.000000 15 C 1.369511 2.501829 2.383090 2.910918 0.000000 16 H 3.341200 3.974540 2.119626 3.466577 2.138881 17 H 1.074069 2.217866 3.782013 3.529417 2.114316 18 H 2.151633 1.081625 3.326463 2.196421 3.367926 19 H 2.103599 1.085070 3.239840 2.168292 2.937700 20 H 3.784475 3.531064 1.074115 2.215911 3.350235 21 H 3.305142 2.195972 2.150864 1.081667 3.815485 22 H 3.263802 2.168340 2.107059 1.084930 3.463524 23 H 2.120706 3.462852 3.340761 3.982437 1.072062 16 17 18 19 20 16 H 0.000000 17 H 4.216248 0.000000 18 H 4.892105 2.493146 0.000000 19 H 4.447098 2.593277 1.738767 0.000000 20 H 2.427966 4.837807 4.206356 4.181320 0.000000 21 H 4.256659 4.175715 2.341368 2.892905 2.503943 22 H 3.811697 4.208900 2.872621 2.258749 2.574396 23 H 2.451051 2.433856 4.259316 3.788251 4.213941 21 22 23 21 H 0.000000 22 H 1.738838 0.000000 23 H 4.878588 4.491259 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 0.344719 0.685057 1.088721 2 6 0 0.347864 -0.684666 1.090790 3 6 0 1.455951 -1.147734 0.225552 4 8 0 1.989781 0.000050 -0.360885 5 6 0 1.450515 1.147247 0.219863 6 8 0 1.874355 -2.239719 -0.004363 7 8 0 1.865208 2.240316 -0.012470 8 1 0 -0.061935 1.325136 1.836635 9 1 0 -0.065027 -1.326484 1.833549 10 6 0 -0.812907 0.710907 -1.424344 11 6 0 -1.248727 -1.359850 -0.328957 12 6 0 -2.386258 -0.791325 0.497973 13 6 0 -1.256765 1.360124 -0.302527 14 6 0 -2.378101 0.768773 0.531882 15 6 0 -0.800480 -0.686848 -1.434263 16 1 0 -0.257844 1.247344 -2.168606 17 1 0 -1.077125 -2.417273 -0.251289 18 1 0 -2.374901 -1.203870 1.497769 19 1 0 -3.307733 -1.125403 0.032512 20 1 0 -1.105981 2.420342 -0.219310 21 1 0 -2.330014 1.136529 1.547976 22 1 0 -3.310077 1.131957 0.111656 23 1 0 -0.238982 -1.203563 -2.187285 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2375414 0.8967386 0.6731394 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.0708130974 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=46074925. SCF Done: E(RHF) = -605.610297867 A.U. after 12 cycles Convg = 0.8869D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000426322 -0.000839843 -0.001025231 2 6 0.000593010 0.000346526 -0.000471106 3 6 0.000883252 0.000671735 0.000599997 4 8 -0.000984095 0.000179410 -0.000567228 5 6 -0.000359511 0.000182986 -0.000248154 6 8 0.000068274 0.000232125 -0.000090549 7 8 0.000046179 -0.000510312 0.000263369 8 1 -0.000297300 0.000056880 -0.000087483 9 1 -0.000115177 0.000132469 -0.000348999 10 6 -0.001118495 -0.000810604 -0.000508045 11 6 -0.000338043 -0.000245883 0.000746360 12 6 -0.000198197 0.000121040 -0.000171003 13 6 0.001443337 0.000512302 0.001392686 14 6 -0.000221382 -0.000221271 -0.000091132 15 6 0.000536323 0.000177452 0.000344808 16 1 0.000552673 -0.000033737 0.000435509 17 1 0.000215615 0.000005429 0.000436230 18 1 -0.000105613 0.000241150 -0.000233532 19 1 -0.000012766 -0.000027289 -0.000067053 20 1 -0.000300765 -0.000011563 -0.000361340 21 1 0.000146558 -0.000105527 -0.000069530 22 1 -0.000051912 -0.000001477 0.000016214 23 1 0.000044358 -0.000051999 0.000105211 ------------------------------------------------------------------- Cartesian Forces: Max 0.001443337 RMS 0.000471980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001072263 RMS 0.000323266 Search for a saddle point. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 14 15 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08090 0.00037 0.00961 0.01496 0.01588 Eigenvalues --- 0.01827 0.01952 0.02184 0.02275 0.02946 Eigenvalues --- 0.03287 0.03637 0.03945 0.04568 0.04972 Eigenvalues --- 0.05435 0.05548 0.06204 0.06831 0.07492 Eigenvalues --- 0.09071 0.09449 0.09531 0.09743 0.11786 Eigenvalues --- 0.11986 0.13870 0.14252 0.14747 0.14807 Eigenvalues --- 0.14944 0.15481 0.16151 0.17132 0.19674 Eigenvalues --- 0.21080 0.22444 0.25063 0.26698 0.27614 Eigenvalues --- 0.28857 0.30910 0.31491 0.32517 0.34922 Eigenvalues --- 0.35426 0.35702 0.35908 0.36593 0.36721 Eigenvalues --- 0.36831 0.37437 0.37516 0.37627 0.37886 Eigenvalues --- 0.38897 0.43582 0.46189 0.47980 0.53991 Eigenvalues --- 0.55032 0.93328 1.05063 Eigenvectors required to have negative eigenvalues: R7 R4 D31 D3 D14 1 0.56893 0.51801 0.16351 -0.15388 -0.14023 D29 R1 D60 D62 D41 1 0.13417 -0.12973 -0.12947 -0.12923 0.12793 RFO step: Lambda0=2.980258981D-05 Lambda=-1.18995710D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02946147 RMS(Int)= 0.00043041 Iteration 2 RMS(Cart)= 0.00052828 RMS(Int)= 0.00009974 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00009974 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58841 -0.00107 0.00000 0.00178 0.00183 2.59024 R2 2.79738 0.00050 0.00000 0.00123 0.00123 2.79861 R3 2.01275 -0.00008 0.00000 -0.00052 -0.00052 2.01223 R4 4.20694 0.00047 0.00000 -0.00457 -0.00456 4.20238 R5 2.79713 0.00013 0.00000 0.00017 0.00020 2.79733 R6 2.01245 0.00007 0.00000 0.00108 0.00108 2.01353 R7 4.23428 0.00078 0.00000 -0.02593 -0.02586 4.20842 R8 2.63635 0.00011 0.00000 -0.00170 -0.00171 2.63464 R9 2.25215 -0.00025 0.00000 -0.00031 -0.00031 2.25184 R10 2.63489 -0.00043 0.00000 -0.00409 -0.00413 2.63076 R11 2.25246 -0.00048 0.00000 -0.00166 -0.00166 2.25080 R12 5.35059 0.00070 0.00000 0.03081 0.03073 5.38132 R13 2.58897 -0.00002 0.00000 0.00662 0.00666 2.59563 R14 2.64154 -0.00033 0.00000 -0.00822 -0.00815 2.63340 R15 2.02632 -0.00005 0.00000 -0.00018 -0.00018 2.02614 R16 2.86654 0.00012 0.00000 0.00275 0.00271 2.86925 R17 2.58800 -0.00059 0.00000 0.00291 0.00297 2.59097 R18 2.02970 -0.00009 0.00000 -0.00093 -0.00093 2.02877 R19 2.94889 -0.00008 0.00000 -0.00475 -0.00485 2.94405 R20 2.04398 0.00010 0.00000 0.00033 0.00033 2.04430 R21 2.05049 -0.00004 0.00000 -0.00006 -0.00006 2.05042 R22 2.86798 -0.00002 0.00000 0.00242 0.00238 2.87036 R23 2.02978 0.00003 0.00000 0.00003 0.00003 2.02981 R24 2.04405 0.00006 0.00000 0.00007 0.00007 2.04413 R25 2.05022 -0.00004 0.00000 0.00013 0.00013 2.05035 R26 2.02590 0.00005 0.00000 0.00046 0.00046 2.02636 A1 1.88746 0.00043 0.00000 -0.00011 -0.00016 1.88730 A2 2.21526 0.00004 0.00000 -0.00111 -0.00119 2.21407 A3 2.10566 -0.00043 0.00000 -0.00647 -0.00653 2.09912 A4 1.88986 -0.00062 0.00000 -0.00458 -0.00463 1.88524 A5 2.21785 0.00013 0.00000 -0.00404 -0.00413 2.21372 A6 2.10529 0.00040 0.00000 0.00019 0.00007 2.10536 A7 1.84917 0.00083 0.00000 0.00676 0.00677 1.85594 A8 2.29460 -0.00037 0.00000 -0.00299 -0.00299 2.29160 A9 2.13934 -0.00045 0.00000 -0.00375 -0.00375 2.13558 A10 1.93246 -0.00074 0.00000 -0.00366 -0.00375 1.92872 A11 1.85094 0.00018 0.00000 0.00454 0.00455 1.85548 A12 2.29244 -0.00028 0.00000 -0.00087 -0.00093 2.29151 A13 1.26146 0.00066 0.00000 -0.00867 -0.00882 1.25264 A14 2.13977 0.00010 0.00000 -0.00370 -0.00365 2.13612 A15 1.51127 -0.00047 0.00000 0.01946 0.01945 1.53072 A16 1.88205 -0.00003 0.00000 -0.00983 -0.00973 1.87232 A17 1.27705 -0.00060 0.00000 0.00556 0.00565 1.28270 A18 1.72249 0.00017 0.00000 -0.01470 -0.01479 1.70770 A19 1.48284 0.00076 0.00000 0.02340 0.02350 1.50634 A20 2.07434 0.00030 0.00000 0.00316 0.00308 2.07742 A21 2.09322 0.00015 0.00000 0.00014 -0.00003 2.09319 A22 2.08371 -0.00037 0.00000 0.00097 0.00107 2.08478 A23 2.09583 -0.00007 0.00000 -0.00803 -0.00836 2.08746 A24 2.03686 0.00014 0.00000 0.00247 0.00251 2.03937 A25 2.08274 -0.00008 0.00000 -0.00308 -0.00309 2.07965 A26 1.96343 0.00020 0.00000 0.00099 0.00048 1.96391 A27 1.93165 0.00008 0.00000 0.00555 0.00573 1.93739 A28 1.86251 -0.00012 0.00000 -0.00260 -0.00247 1.86004 A29 1.94032 -0.00013 0.00000 -0.00417 -0.00406 1.93627 A30 1.89818 -0.00014 0.00000 -0.00258 -0.00243 1.89575 A31 1.86293 0.00010 0.00000 0.00283 0.00276 1.86569 A32 2.10008 -0.00011 0.00000 0.00549 0.00522 2.10530 A33 2.07796 0.00014 0.00000 0.00048 0.00057 2.07853 A34 2.03278 0.00012 0.00000 -0.00211 -0.00199 2.03079 A35 1.96217 -0.00014 0.00000 -0.00258 -0.00307 1.95910 A36 1.93965 -0.00003 0.00000 -0.00235 -0.00222 1.93743 A37 1.89839 0.00002 0.00000 0.00016 0.00030 1.89869 A38 1.92959 0.00010 0.00000 0.00128 0.00142 1.93101 A39 1.86638 0.00008 0.00000 0.00587 0.00603 1.87241 A40 1.86317 -0.00003 0.00000 -0.00205 -0.00212 1.86105 A41 2.07459 0.00003 0.00000 -0.00364 -0.00375 2.07084 A42 2.08471 0.00005 0.00000 0.00232 0.00239 2.08710 A43 2.09609 -0.00012 0.00000 0.00263 0.00265 2.09875 D1 0.00132 0.00005 0.00000 0.00517 0.00516 0.00648 D2 2.74534 -0.00013 0.00000 -0.01753 -0.01749 2.72785 D3 -2.73055 0.00003 0.00000 0.02670 0.02668 -2.70387 D4 0.01347 -0.00016 0.00000 0.00400 0.00403 0.01750 D5 0.09502 -0.00027 0.00000 -0.01355 -0.01357 0.08145 D6 -3.05659 -0.00006 0.00000 -0.01707 -0.01713 -3.07373 D7 1.50823 -0.00063 0.00000 0.00329 0.00322 1.51145 D8 2.85744 -0.00013 0.00000 -0.03211 -0.03206 2.82538 D9 -0.29417 0.00008 0.00000 -0.03563 -0.03562 -0.32979 D10 -2.01253 -0.00049 0.00000 -0.01527 -0.01527 -2.02780 D11 -0.09708 0.00019 0.00000 0.00509 0.00509 -0.09199 D12 3.05880 -0.00020 0.00000 0.00284 0.00284 3.06164 D13 -2.87150 0.00041 0.00000 0.02709 0.02710 -2.84439 D14 0.28438 0.00002 0.00000 0.02484 0.02486 0.30924 D15 0.16128 -0.00041 0.00000 -0.01435 -0.01432 0.14695 D16 -2.99302 -0.00007 0.00000 -0.01235 -0.01233 -3.00535 D17 -0.16065 0.00051 0.00000 0.01768 0.01765 -0.14301 D18 2.98987 0.00033 0.00000 0.02080 0.02080 3.01067 D19 -1.39039 0.00000 0.00000 0.02121 0.02131 -1.36908 D20 0.75689 -0.00040 0.00000 -0.02019 -0.02021 0.73668 D21 -1.29612 -0.00065 0.00000 -0.02741 -0.02734 -1.32346 D22 2.91006 -0.00038 0.00000 -0.03157 -0.03142 2.87864 D23 2.64270 -0.00015 0.00000 -0.02083 -0.02094 2.62176 D24 0.58969 -0.00040 0.00000 -0.02805 -0.02806 0.56163 D25 -1.48731 -0.00012 0.00000 -0.03221 -0.03215 -1.51946 D26 -1.48997 -0.00020 0.00000 -0.01940 -0.01952 -1.50948 D27 2.74021 -0.00046 0.00000 -0.02662 -0.02664 2.71356 D28 0.66320 -0.00018 0.00000 -0.03078 -0.03073 0.63248 D29 -2.18717 0.00057 0.00000 0.02347 0.02357 -2.16360 D30 1.36778 0.00014 0.00000 0.01348 0.01355 1.38133 D31 -0.60278 0.00036 0.00000 0.00825 0.00832 -0.59446 D32 2.95218 -0.00007 0.00000 -0.00174 -0.00170 2.95047 D33 2.80908 0.00010 0.00000 -0.00956 -0.00954 2.79954 D34 0.08085 -0.00033 0.00000 -0.01955 -0.01956 0.06129 D35 1.33262 -0.00090 0.00000 0.00519 0.00515 1.33777 D36 -1.55824 -0.00070 0.00000 -0.00095 -0.00102 -1.55926 D37 0.01470 -0.00031 0.00000 0.00658 0.00657 0.02127 D38 -2.87616 -0.00012 0.00000 0.00044 0.00039 -2.87577 D39 2.88752 0.00003 0.00000 0.02415 0.02416 2.91168 D40 -0.00334 0.00022 0.00000 0.01801 0.01798 0.01465 D41 -0.58333 0.00023 0.00000 -0.05111 -0.05116 -0.63450 D42 -2.76566 0.00019 0.00000 -0.05063 -0.05060 -2.81627 D43 1.49699 0.00010 0.00000 -0.05538 -0.05544 1.44155 D44 2.94777 0.00027 0.00000 -0.02676 -0.02682 2.92095 D45 0.76544 0.00023 0.00000 -0.02628 -0.02626 0.73918 D46 -1.25509 0.00014 0.00000 -0.03103 -0.03110 -1.28619 D47 0.59569 -0.00003 0.00000 0.01384 0.01368 0.60937 D48 -2.79830 -0.00020 0.00000 0.01997 0.01985 -2.77845 D49 -2.94557 -0.00002 0.00000 -0.00996 -0.01003 -2.95560 D50 -0.05638 -0.00019 0.00000 -0.00383 -0.00386 -0.06024 D51 0.02818 -0.00018 0.00000 0.06095 0.06092 0.08910 D52 -2.14520 -0.00018 0.00000 0.06301 0.06305 -2.08215 D53 2.09175 -0.00015 0.00000 0.06677 0.06673 2.15848 D54 2.20576 -0.00003 0.00000 0.06581 0.06573 2.27149 D55 0.03237 -0.00003 0.00000 0.06787 0.06786 0.10023 D56 -2.01386 0.00000 0.00000 0.07163 0.07154 -1.94232 D57 -2.03122 -0.00006 0.00000 0.06525 0.06527 -1.96595 D58 2.07859 -0.00007 0.00000 0.06731 0.06739 2.14598 D59 0.03235 -0.00003 0.00000 0.07108 0.07108 0.10343 D60 0.54462 -0.00022 0.00000 -0.04579 -0.04575 0.49887 D61 2.72354 -0.00029 0.00000 -0.04981 -0.04986 2.67368 D62 -1.53772 -0.00022 0.00000 -0.04827 -0.04822 -1.58594 D63 -3.00005 0.00020 0.00000 -0.03551 -0.03547 -3.03551 D64 -0.82112 0.00014 0.00000 -0.03954 -0.03958 -0.86070 D65 1.20080 0.00021 0.00000 -0.03799 -0.03793 1.16286 Item Value Threshold Converged? Maximum Force 0.001072 0.000450 NO RMS Force 0.000323 0.000300 NO Maximum Displacement 0.126197 0.001800 NO RMS Displacement 0.029428 0.001200 NO Predicted change in Energy=-4.988682D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.125689 0.680377 -1.207015 2 6 0 -0.344828 -0.671358 -1.147045 3 6 0 -1.625882 -0.896577 -0.440349 4 8 0 -2.056286 0.354410 -0.000406 5 6 0 -1.255121 1.360795 -0.532733 6 8 0 -2.240248 -1.894585 -0.224729 7 8 0 -1.511310 2.516599 -0.401820 8 1 0 0.462285 1.200808 -1.926249 9 1 0 0.051297 -1.412417 -1.802206 10 6 0 0.689956 0.697173 1.438436 11 6 0 0.873959 -1.491234 0.526840 12 6 0 2.205272 -1.195278 -0.140528 13 6 0 1.382269 1.172572 0.351545 14 6 0 2.463955 0.332203 -0.304873 15 6 0 0.417514 -0.666863 1.522803 16 1 0 0.169825 1.379378 2.081587 17 1 0 0.527553 -2.506668 0.488561 18 1 0 2.284274 -1.705282 -1.091287 19 1 0 2.973487 -1.609328 0.504229 20 1 0 1.440111 2.233264 0.192354 21 1 0 2.572138 0.597142 -1.348036 22 1 0 3.403148 0.581474 0.177833 23 1 0 -0.318165 -1.017636 2.219632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370695 0.000000 3 C 2.307626 1.480284 0.000000 4 O 2.299862 2.301319 1.394190 0.000000 5 C 1.480960 2.309904 2.289481 1.392138 0.000000 6 O 3.473712 2.437123 1.191620 2.267629 3.415090 7 O 2.437210 3.475501 3.415315 2.265655 1.191072 8 H 1.064829 2.182567 3.311701 3.281534 2.217424 9 H 2.182972 1.065514 2.221188 3.287867 3.317981 10 C 2.768388 3.102961 3.381269 3.119231 2.847670 11 C 2.953209 2.227000 2.745593 3.502960 3.713455 12 C 3.176296 2.791160 3.854459 4.536744 4.319914 13 C 2.223804 2.937467 3.735967 3.552030 2.788046 14 C 2.764297 3.099298 4.272589 4.530538 3.865417 15 C 3.092253 2.776558 2.842922 3.079424 3.336815 16 H 3.375030 3.859332 3.842486 3.215715 2.977496 17 H 3.668646 2.608567 2.844742 3.886011 4.379297 18 H 3.393035 2.825648 4.045621 4.926745 4.715944 19 H 4.216159 3.823311 4.749152 5.423057 5.270488 20 H 2.611785 3.662898 4.426797 3.973920 2.924249 21 H 2.702792 3.187190 4.547358 4.826731 3.986954 22 H 3.792134 4.167999 5.278061 5.467061 4.776161 23 H 3.829126 3.384543 2.966527 3.135625 3.756372 6 7 8 9 10 6 O 0.000000 7 O 4.474512 0.000000 8 H 4.447507 2.819622 0.000000 9 H 2.823491 4.454210 2.648253 0.000000 10 C 4.250815 3.397415 3.409779 3.919186 0.000000 11 C 3.228906 4.755485 3.665272 2.471323 2.377812 12 C 4.500974 5.259210 3.459485 2.729089 2.893213 13 C 4.781440 3.278226 2.456729 3.618328 1.373547 14 C 5.205241 4.536928 2.718459 3.332660 2.513842 15 C 3.409526 4.190342 3.922520 3.427193 1.393534 16 H 4.674011 3.207303 4.022458 4.784560 1.072186 17 H 2.923038 5.493901 4.425037 2.582986 3.345629 18 H 4.610647 5.718925 3.530179 2.361644 3.835771 19 H 5.272171 6.160974 4.484443 3.727950 3.377455 20 H 5.546002 3.023939 2.551586 4.381560 2.115426 21 H 5.534400 4.610227 2.269410 3.255647 3.364081 22 H 6.175828 5.313436 3.668707 4.373907 2.993980 23 H 3.230842 4.559213 4.766438 4.058021 2.137088 11 12 13 14 15 11 C 0.000000 12 C 1.518342 0.000000 13 C 2.717530 2.554640 0.000000 14 C 2.558272 1.557924 1.518930 0.000000 15 C 1.371085 2.498393 2.384558 2.920009 0.000000 16 H 3.339679 3.963545 2.122694 3.472002 2.135577 17 H 1.073577 2.220413 3.779698 3.526808 2.113445 18 H 2.157114 1.081799 3.343265 2.191364 3.375881 19 H 2.102969 1.085036 3.208466 2.164212 2.908390 20 H 3.782102 3.528624 1.074130 2.215744 3.350602 21 H 3.280288 2.192131 2.153018 1.081705 3.805500 22 H 3.288575 2.166359 2.112706 1.085000 3.504469 23 H 2.123911 3.459717 3.343386 3.991914 1.072304 16 17 18 19 20 16 H 0.000000 17 H 4.215098 0.000000 18 H 4.904401 2.494837 0.000000 19 H 4.391007 2.605390 1.740659 0.000000 20 H 2.431450 4.836058 4.227587 4.148978 0.000000 21 H 4.259732 4.145727 2.334510 2.908690 2.516184 22 H 3.836054 4.231102 2.844608 2.256270 2.565567 23 H 2.450075 2.434966 4.267051 3.758680 4.215417 21 22 23 21 H 0.000000 22 H 1.737556 0.000000 23 H 4.867198 4.535886 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 0.351749 0.691357 1.083509 2 6 0 0.331002 -0.679177 1.086901 3 6 0 1.439505 -1.155963 0.229498 4 8 0 2.003896 -0.020181 -0.349490 5 6 0 1.468334 1.133302 0.216812 6 8 0 1.840507 -2.254585 0.001058 7 8 0 1.892026 2.219545 -0.026527 8 1 0 -0.029802 1.337779 1.838770 9 1 0 -0.083437 -1.309931 1.839038 10 6 0 -0.826639 0.734221 -1.421193 11 6 0 -1.238481 -1.345963 -0.345455 12 6 0 -2.389917 -0.792537 0.475080 13 6 0 -1.263828 1.370782 -0.285285 14 6 0 -2.363165 0.762371 0.568203 15 6 0 -0.801020 -0.658813 -1.448327 16 1 0 -0.299354 1.285915 -2.174312 17 1 0 -1.064649 -2.403664 -0.285295 18 1 0 -2.413434 -1.238516 1.460391 19 1 0 -3.302185 -1.093726 -0.029257 20 1 0 -1.119919 2.431191 -0.192655 21 1 0 -2.272275 1.087786 1.595787 22 1 0 -3.307773 1.150664 0.201910 23 1 0 -0.243847 -1.163223 -2.213156 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2386588 0.8960831 0.6739891 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.1804614693 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=46074925. SCF Done: E(RHF) = -605.610215371 A.U. after 12 cycles Convg = 0.7278D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000779353 0.001129198 0.000587884 2 6 -0.000381230 -0.000902894 0.001075291 3 6 -0.001066387 -0.001430263 0.000081086 4 8 0.001054663 -0.001008620 -0.000572745 5 6 0.000330605 0.000719071 0.000369350 6 8 -0.000262075 -0.000815694 -0.000017031 7 8 -0.000088692 0.001692942 -0.000265243 8 1 0.000432600 0.000195446 0.000100045 9 1 -0.000233506 -0.000008513 0.000241211 10 6 0.000737948 0.001235425 -0.000091348 11 6 0.000122796 -0.000401709 -0.001611445 12 6 0.000250459 -0.000532396 0.000457804 13 6 -0.001149214 -0.000194827 -0.001191870 14 6 0.000102719 0.000365926 0.000372100 15 6 0.000092812 0.000006484 0.000250315 16 1 0.000035135 0.000299704 -0.000218570 17 1 0.000050794 -0.000272945 -0.000179661 18 1 -0.000623969 -0.000134052 0.000216977 19 1 0.000004421 -0.000462067 -0.000203367 20 1 -0.000147434 0.000013098 0.000164931 21 1 0.000056952 0.000438334 0.000175572 22 1 -0.000274647 0.000094249 0.000368964 23 1 0.000175896 -0.000025898 -0.000110251 ------------------------------------------------------------------- Cartesian Forces: Max 0.001692942 RMS 0.000599759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002117738 RMS 0.000492346 Search for a saddle point. Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 14 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07546 0.00175 0.00573 0.01414 0.01522 Eigenvalues --- 0.01695 0.01947 0.02186 0.02337 0.02793 Eigenvalues --- 0.03155 0.03654 0.03927 0.04633 0.04847 Eigenvalues --- 0.05447 0.05561 0.06202 0.06803 0.07427 Eigenvalues --- 0.09064 0.09351 0.09494 0.09863 0.11841 Eigenvalues --- 0.12061 0.13676 0.14269 0.14633 0.14692 Eigenvalues --- 0.14940 0.15484 0.15978 0.17080 0.19972 Eigenvalues --- 0.21403 0.22622 0.25095 0.26691 0.27943 Eigenvalues --- 0.28832 0.30909 0.31597 0.32553 0.34923 Eigenvalues --- 0.35429 0.35719 0.35908 0.36624 0.36725 Eigenvalues --- 0.36833 0.37438 0.37517 0.37634 0.37896 Eigenvalues --- 0.39049 0.43706 0.46539 0.47999 0.54035 Eigenvalues --- 0.55011 0.93469 1.05091 Eigenvectors required to have negative eigenvalues: R7 R4 D31 D3 D41 1 0.56924 0.52999 0.16346 -0.15029 0.14528 R1 D14 D29 D43 D62 1 -0.13080 -0.12836 0.12681 0.12214 -0.12102 RFO step: Lambda0=3.374706417D-05 Lambda=-2.45687274D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02664501 RMS(Int)= 0.00036555 Iteration 2 RMS(Cart)= 0.00044824 RMS(Int)= 0.00008383 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00008383 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59024 0.00212 0.00000 -0.00010 -0.00007 2.59016 R2 2.79861 -0.00019 0.00000 -0.00079 -0.00079 2.79782 R3 2.01223 0.00027 0.00000 0.00050 0.00050 2.01273 R4 4.20238 -0.00078 0.00000 0.00178 0.00179 4.20417 R5 2.79733 0.00008 0.00000 -0.00032 -0.00030 2.79703 R6 2.01353 -0.00023 0.00000 -0.00063 -0.00063 2.01290 R7 4.20842 -0.00087 0.00000 0.00927 0.00933 4.21775 R8 2.63464 0.00027 0.00000 0.00138 0.00139 2.63603 R9 2.25184 0.00082 0.00000 0.00012 0.00012 2.25195 R10 2.63076 0.00144 0.00000 0.00204 0.00203 2.63279 R11 2.25080 0.00163 0.00000 0.00117 0.00117 2.25197 R12 5.38132 -0.00005 0.00000 -0.01964 -0.01971 5.36161 R13 2.59563 -0.00068 0.00000 -0.00420 -0.00418 2.59145 R14 2.63340 0.00095 0.00000 0.00406 0.00412 2.63752 R15 2.02614 0.00004 0.00000 0.00002 0.00002 2.02616 R16 2.86925 -0.00071 0.00000 -0.00165 -0.00168 2.86758 R17 2.59097 0.00107 0.00000 -0.00073 -0.00067 2.59030 R18 2.02877 0.00025 0.00000 0.00067 0.00067 2.02943 R19 2.94405 0.00101 0.00000 0.00387 0.00379 2.94784 R20 2.04430 -0.00017 0.00000 -0.00021 -0.00021 2.04410 R21 2.05042 0.00006 0.00000 0.00006 0.00006 2.05048 R22 2.87036 -0.00024 0.00000 -0.00182 -0.00185 2.86851 R23 2.02981 -0.00002 0.00000 -0.00002 -0.00002 2.02979 R24 2.04413 -0.00006 0.00000 -0.00004 -0.00004 2.04409 R25 2.05035 -0.00005 0.00000 -0.00010 -0.00010 2.05025 R26 2.02636 -0.00018 0.00000 -0.00018 -0.00018 2.02618 A1 1.88730 -0.00051 0.00000 0.00014 0.00013 1.88742 A2 2.21407 0.00017 0.00000 0.00009 0.00009 2.21416 A3 2.09912 0.00032 0.00000 0.00326 0.00325 2.10237 A4 1.88524 0.00114 0.00000 0.00270 0.00268 1.88792 A5 2.21372 -0.00031 0.00000 0.00225 0.00222 2.21594 A6 2.10536 -0.00078 0.00000 -0.00048 -0.00051 2.10485 A7 1.85594 -0.00151 0.00000 -0.00403 -0.00402 1.85191 A8 2.29160 0.00046 0.00000 0.00176 0.00175 2.29336 A9 2.13558 0.00105 0.00000 0.00230 0.00230 2.13788 A10 1.92872 0.00156 0.00000 0.00283 0.00281 1.93153 A11 1.85548 -0.00071 0.00000 -0.00273 -0.00273 1.85275 A12 2.29151 0.00034 0.00000 -0.00002 -0.00003 2.29147 A13 1.25264 -0.00076 0.00000 0.00654 0.00643 1.25907 A14 2.13612 0.00037 0.00000 0.00273 0.00275 2.13887 A15 1.53072 0.00064 0.00000 -0.01554 -0.01556 1.51516 A16 1.87232 0.00002 0.00000 0.00517 0.00525 1.87757 A17 1.28270 0.00018 0.00000 -0.00714 -0.00707 1.27563 A18 1.70770 0.00007 0.00000 0.01374 0.01366 1.72136 A19 1.50634 -0.00031 0.00000 -0.01504 -0.01496 1.49138 A20 2.07742 -0.00011 0.00000 -0.00191 -0.00196 2.07546 A21 2.09319 -0.00028 0.00000 0.00063 0.00054 2.09373 A22 2.08478 0.00040 0.00000 -0.00112 -0.00103 2.08375 A23 2.08746 -0.00041 0.00000 0.00674 0.00648 2.09394 A24 2.03937 -0.00009 0.00000 -0.00276 -0.00266 2.03671 A25 2.07965 0.00047 0.00000 0.00115 0.00120 2.08085 A26 1.96391 -0.00021 0.00000 0.00007 -0.00038 1.96354 A27 1.93739 -0.00035 0.00000 -0.00494 -0.00477 1.93261 A28 1.86004 -0.00002 0.00000 0.00289 0.00300 1.86304 A29 1.93627 0.00038 0.00000 0.00215 0.00225 1.93852 A30 1.89575 0.00031 0.00000 0.00188 0.00202 1.89777 A31 1.86569 -0.00011 0.00000 -0.00198 -0.00203 1.86366 A32 2.10530 -0.00026 0.00000 -0.00552 -0.00576 2.09955 A33 2.07853 -0.00017 0.00000 0.00039 0.00047 2.07900 A34 2.03079 0.00032 0.00000 0.00213 0.00225 2.03304 A35 1.95910 0.00052 0.00000 0.00338 0.00294 1.96204 A36 1.93743 0.00011 0.00000 0.00079 0.00091 1.93834 A37 1.89869 0.00002 0.00000 -0.00011 0.00002 1.89871 A38 1.93101 -0.00047 0.00000 -0.00108 -0.00095 1.93006 A39 1.87241 -0.00030 0.00000 -0.00488 -0.00473 1.86768 A40 1.86105 0.00009 0.00000 0.00161 0.00155 1.86260 A41 2.07084 0.00025 0.00000 0.00334 0.00323 2.07407 A42 2.08710 -0.00008 0.00000 -0.00142 -0.00135 2.08575 A43 2.09875 -0.00017 0.00000 -0.00271 -0.00267 2.09608 D1 0.00648 0.00005 0.00000 -0.00574 -0.00574 0.00073 D2 2.72785 0.00003 0.00000 0.00540 0.00541 2.73326 D3 -2.70387 0.00004 0.00000 -0.01518 -0.01519 -2.71906 D4 0.01750 0.00002 0.00000 -0.00404 -0.00404 0.01347 D5 0.08145 0.00000 0.00000 0.00868 0.00867 0.09012 D6 -3.07373 0.00002 0.00000 0.00722 0.00718 -3.06655 D7 1.51145 0.00071 0.00000 -0.00527 -0.00532 1.50613 D8 2.82538 -0.00002 0.00000 0.01652 0.01654 2.84192 D9 -0.32979 0.00000 0.00000 0.01506 0.01505 -0.31474 D10 -2.02780 0.00070 0.00000 0.00257 0.00256 -2.02525 D11 -0.09199 -0.00009 0.00000 0.00082 0.00081 -0.09119 D12 3.06164 0.00004 0.00000 -0.00242 -0.00242 3.05922 D13 -2.84439 -0.00016 0.00000 -0.01021 -0.01022 -2.85461 D14 0.30924 -0.00004 0.00000 -0.01346 -0.01345 0.29580 D15 0.14695 0.00019 0.00000 0.00504 0.00506 0.15202 D16 -3.00535 0.00008 0.00000 0.00793 0.00794 -2.99741 D17 -0.14301 -0.00025 0.00000 -0.00859 -0.00861 -0.15162 D18 3.01067 -0.00027 0.00000 -0.00727 -0.00726 3.00341 D19 -1.36908 0.00023 0.00000 -0.01082 -0.01073 -1.37981 D20 0.73668 0.00063 0.00000 0.01762 0.01757 0.75425 D21 -1.32346 0.00076 0.00000 0.02320 0.02325 -1.30020 D22 2.87864 0.00040 0.00000 0.02612 0.02620 2.90484 D23 2.62176 -0.00024 0.00000 0.01932 0.01924 2.64100 D24 0.56163 -0.00011 0.00000 0.02490 0.02491 0.58654 D25 -1.51946 -0.00047 0.00000 0.02783 0.02786 -1.49160 D26 -1.50948 0.00037 0.00000 0.01765 0.01757 -1.49191 D27 2.71356 0.00050 0.00000 0.02323 0.02325 2.73682 D28 0.63248 0.00014 0.00000 0.02615 0.02620 0.65867 D29 -2.16360 -0.00032 0.00000 -0.01972 -0.01963 -2.18322 D30 1.38133 -0.00008 0.00000 -0.01181 -0.01175 1.36958 D31 -0.59446 -0.00010 0.00000 -0.00688 -0.00681 -0.60127 D32 2.95047 0.00014 0.00000 0.00103 0.00106 2.95154 D33 2.79954 -0.00018 0.00000 0.00400 0.00403 2.80358 D34 0.06129 0.00006 0.00000 0.01191 0.01191 0.07320 D35 1.33777 0.00022 0.00000 -0.01016 -0.01018 1.32759 D36 -1.55926 0.00024 0.00000 -0.00620 -0.00625 -1.56552 D37 0.02127 -0.00002 0.00000 -0.00938 -0.00939 0.01188 D38 -2.87577 -0.00001 0.00000 -0.00542 -0.00546 -2.88123 D39 2.91168 -0.00004 0.00000 -0.01995 -0.01994 2.89175 D40 0.01465 -0.00003 0.00000 -0.01599 -0.01601 -0.00136 D41 -0.63450 0.00005 0.00000 0.04593 0.04587 -0.58862 D42 -2.81627 -0.00002 0.00000 0.04686 0.04687 -2.76939 D43 1.44155 0.00030 0.00000 0.05012 0.05006 1.49160 D44 2.92095 0.00002 0.00000 0.03259 0.03254 2.95349 D45 0.73918 -0.00005 0.00000 0.03352 0.03354 0.77272 D46 -1.28619 0.00027 0.00000 0.03678 0.03672 -1.24947 D47 0.60937 0.00022 0.00000 -0.00886 -0.00898 0.60039 D48 -2.77845 0.00022 0.00000 -0.01265 -0.01273 -2.79118 D49 -2.95560 0.00012 0.00000 0.00391 0.00382 -2.95178 D50 -0.06024 0.00011 0.00000 0.00011 0.00007 -0.06017 D51 0.08910 -0.00002 0.00000 -0.05707 -0.05710 0.03201 D52 -2.08215 0.00012 0.00000 -0.05877 -0.05873 -2.14088 D53 2.15848 -0.00006 0.00000 -0.06112 -0.06116 2.09732 D54 2.27149 -0.00034 0.00000 -0.06187 -0.06194 2.20954 D55 0.10023 -0.00020 0.00000 -0.06357 -0.06358 0.03665 D56 -1.94232 -0.00038 0.00000 -0.06593 -0.06601 -2.00833 D57 -1.96595 -0.00007 0.00000 -0.06190 -0.06189 -2.02784 D58 2.14598 0.00007 0.00000 -0.06360 -0.06353 2.08245 D59 0.10343 -0.00011 0.00000 -0.06596 -0.06596 0.03746 D60 0.49887 0.00035 0.00000 0.04321 0.04323 0.54210 D61 2.67368 0.00053 0.00000 0.04593 0.04588 2.71956 D62 -1.58594 0.00021 0.00000 0.04450 0.04454 -1.54140 D63 -3.03551 0.00001 0.00000 0.03519 0.03523 -3.00029 D64 -0.86070 0.00019 0.00000 0.03791 0.03787 -0.82283 D65 1.16286 -0.00013 0.00000 0.03648 0.03653 1.19940 Item Value Threshold Converged? Maximum Force 0.002118 0.000450 NO RMS Force 0.000492 0.000300 NO Maximum Displacement 0.116075 0.001800 NO RMS Displacement 0.026654 0.001200 NO Predicted change in Energy=-1.139100D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.123479 0.664575 -1.215745 2 6 0 -0.357667 -0.683834 -1.140586 3 6 0 -1.633635 -0.891219 -0.419707 4 8 0 -2.044305 0.370412 0.010936 5 6 0 -1.241844 1.364827 -0.544250 6 8 0 -2.257644 -1.880292 -0.190674 7 8 0 -1.487700 2.525271 -0.429996 8 1 0 0.473891 1.170026 -1.938300 9 1 0 0.029631 -1.438112 -1.785318 10 6 0 0.679768 0.697348 1.433579 11 6 0 0.885899 -1.494909 0.525922 12 6 0 2.204145 -1.188692 -0.160468 13 6 0 1.371684 1.175510 0.350448 14 6 0 2.471156 0.343235 -0.284105 15 6 0 0.424112 -0.672017 1.520153 16 1 0 0.139279 1.374492 2.065208 17 1 0 0.548194 -2.513707 0.489423 18 1 0 2.253612 -1.671308 -1.127260 19 1 0 2.984651 -1.630304 0.450397 20 1 0 1.418854 2.236076 0.187029 21 1 0 2.617450 0.630183 -1.316723 22 1 0 3.391327 0.580911 0.239257 23 1 0 -0.307868 -1.029501 2.217322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370656 0.000000 3 C 2.309706 1.480125 0.000000 4 O 2.298010 2.298301 1.394925 0.000000 5 C 1.480540 2.309631 2.293197 1.393211 0.000000 6 O 3.475885 2.437982 1.191683 2.269764 3.418722 7 O 2.437354 3.475668 3.419621 2.268843 1.191692 8 H 1.065091 2.182804 3.316100 3.283324 2.219250 9 H 2.183838 1.065183 2.220460 3.286107 3.318639 10 C 2.768609 3.100042 3.363042 3.090530 2.837240 11 C 2.952222 2.231938 2.758026 3.511514 3.721646 12 C 3.156904 2.788977 3.858011 4.528743 4.306111 13 C 2.224753 2.944655 3.727794 3.525966 2.768909 14 C 2.775489 3.129004 4.288540 4.525171 3.859753 15 C 3.093779 2.773238 2.836447 3.075302 3.344534 16 H 3.367146 3.841975 3.801510 3.161685 2.952434 17 H 3.668817 2.612652 2.866943 3.907448 4.394968 18 H 3.333877 2.791785 4.027389 4.892464 4.666501 19 H 4.207490 3.820749 4.757300 5.430138 5.274789 20 H 2.610782 3.666669 4.412006 3.937662 2.893642 21 H 2.743004 3.257143 4.603371 4.854083 4.003819 22 H 3.804982 4.190286 5.277465 5.444496 4.763893 23 H 3.832732 3.376020 2.954776 3.137373 3.772452 6 7 8 9 10 6 O 0.000000 7 O 4.478736 0.000000 8 H 4.451957 2.821261 0.000000 9 H 2.823126 4.455065 2.650123 0.000000 10 C 4.232117 3.392954 3.411068 3.917163 0.000000 11 C 3.247136 4.765460 3.652947 2.465411 2.381664 12 C 4.515173 5.243652 3.423159 2.725960 2.902044 13 C 4.775224 3.256843 2.458543 3.632303 1.371335 14 C 5.226313 4.522732 2.721950 3.374594 2.506971 15 C 3.402746 4.204850 3.918737 3.415942 1.395713 16 H 4.629024 3.193336 4.022667 4.769624 1.072198 17 H 2.955753 5.511942 4.412398 2.569097 3.349570 18 H 4.612191 5.665234 3.449402 2.330990 3.826932 19 H 5.287261 6.168130 4.455519 3.710459 3.420102 20 H 5.532069 2.985366 2.558602 4.395424 2.113722 21 H 5.597947 4.607592 2.296222 3.345778 3.365009 22 H 6.176830 5.294652 3.687851 4.413202 2.965217 23 H 3.213085 4.586578 4.766368 4.037573 2.138150 11 12 13 14 15 11 C 0.000000 12 C 1.517456 0.000000 13 C 2.719911 2.558022 0.000000 14 C 2.558898 1.559930 1.517951 0.000000 15 C 1.370728 2.501991 2.383162 2.911438 0.000000 16 H 3.340705 3.973313 2.121041 3.467046 2.136917 17 H 1.073930 2.218152 3.782562 3.529624 2.114149 18 H 2.152850 1.081689 3.326528 2.194680 3.369636 19 H 2.104471 1.085066 3.237939 2.167494 2.935822 20 H 3.784064 3.530789 1.074119 2.216337 3.350184 21 H 3.302972 2.194550 2.151458 1.081685 3.815012 22 H 3.266247 2.168104 2.108285 1.084948 3.466249 23 H 2.121914 3.462577 3.341884 3.983028 1.072210 16 17 18 19 20 16 H 0.000000 17 H 4.215259 0.000000 18 H 4.892765 2.496347 0.000000 19 H 4.442134 2.591958 1.739282 0.000000 20 H 2.430472 4.838381 4.206165 4.179710 0.000000 21 H 4.258260 4.174689 2.337762 2.892638 2.505353 22 H 3.813093 4.209827 2.869538 2.258193 2.575451 23 H 2.449951 2.433382 4.261376 3.784663 4.215169 21 22 23 21 H 0.000000 22 H 1.738502 0.000000 23 H 4.878679 4.493351 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 0.345567 0.687040 1.087675 2 6 0 0.340472 -0.683605 1.089407 3 6 0 1.447691 -1.150374 0.225137 4 8 0 1.995021 -0.005760 -0.354608 5 6 0 1.456074 1.142804 0.221042 6 8 0 1.860237 -2.244402 -0.005117 7 8 0 1.871307 2.234306 -0.016308 8 1 0 -0.050022 1.328400 1.840393 9 1 0 -0.069473 -1.321650 1.837377 10 6 0 -0.813260 0.712380 -1.426619 11 6 0 -1.246282 -1.356323 -0.328764 12 6 0 -2.383375 -0.786928 0.499173 13 6 0 -1.253827 1.363456 -0.302981 14 6 0 -2.373020 0.772554 0.535123 15 6 0 -0.802511 -0.683250 -1.437338 16 1 0 -0.264704 1.248570 -2.175748 17 1 0 -1.079871 -2.414818 -0.256504 18 1 0 -2.372543 -1.199024 1.499228 19 1 0 -3.305648 -1.118674 0.033635 20 1 0 -1.101138 2.423374 -0.219372 21 1 0 -2.320052 1.137553 1.551987 22 1 0 -3.306758 1.137843 0.120624 23 1 0 -0.247480 -1.201249 -2.194473 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2374525 0.8978992 0.6741720 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.2903234631 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=46074925. SCF Done: E(RHF) = -605.610335633 A.U. after 12 cycles Convg = 0.6839D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000052113 -0.000066680 -0.000243942 2 6 0.000326526 -0.000231923 0.000555991 3 6 -0.000448903 0.000122457 -0.000416372 4 8 -0.000180307 -0.000469091 -0.000297786 5 6 0.000290490 0.000424561 0.000243396 6 8 -0.000003646 -0.000214750 0.000194207 7 8 -0.000230532 0.000274710 -0.000114720 8 1 0.000150035 0.000070199 0.000107721 9 1 -0.000174851 0.000080224 -0.000086400 10 6 -0.000708074 -0.000124104 -0.000103541 11 6 -0.000090719 0.000091968 -0.000366478 12 6 0.000147806 -0.000071228 0.000081563 13 6 0.000306248 0.000003972 -0.000214050 14 6 0.000038881 -0.000017871 -0.000021320 15 6 0.000416985 0.000047005 0.000409782 16 1 0.000401517 0.000128191 0.000244896 17 1 0.000017482 -0.000030830 0.000057473 18 1 -0.000172026 0.000055123 -0.000016403 19 1 -0.000021141 -0.000102776 -0.000071340 20 1 -0.000207335 -0.000039222 -0.000103885 21 1 0.000090583 0.000070138 0.000031068 22 1 -0.000093644 0.000006336 0.000130773 23 1 0.000092507 -0.000006408 -0.000000632 ------------------------------------------------------------------- Cartesian Forces: Max 0.000708074 RMS 0.000225009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000514398 RMS 0.000137331 Search for a saddle point. Step number 21 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 14 15 16 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.07853 0.00174 0.00734 0.01430 0.01539 Eigenvalues --- 0.01821 0.01991 0.02156 0.02322 0.02590 Eigenvalues --- 0.03191 0.03654 0.03952 0.04372 0.04625 Eigenvalues --- 0.05438 0.05563 0.06200 0.06762 0.07283 Eigenvalues --- 0.09061 0.09290 0.09508 0.09921 0.11794 Eigenvalues --- 0.12005 0.13753 0.14175 0.14709 0.14759 Eigenvalues --- 0.14861 0.15481 0.15851 0.17184 0.19989 Eigenvalues --- 0.21474 0.22551 0.25102 0.26686 0.28103 Eigenvalues --- 0.28910 0.30972 0.31598 0.32562 0.34923 Eigenvalues --- 0.35429 0.35722 0.35909 0.36650 0.36726 Eigenvalues --- 0.36836 0.37438 0.37518 0.37634 0.37900 Eigenvalues --- 0.39003 0.43736 0.46675 0.48005 0.54016 Eigenvalues --- 0.55116 0.93489 1.05087 Eigenvectors required to have negative eigenvalues: R7 R4 D3 D31 D14 1 0.57603 0.51897 -0.16001 0.15362 -0.14840 D41 R1 D29 D9 D60 1 0.13887 -0.13385 0.12038 0.12013 -0.11971 RFO step: Lambda0=2.567960017D-06 Lambda=-3.17024010D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00948864 RMS(Int)= 0.00004796 Iteration 2 RMS(Cart)= 0.00005840 RMS(Int)= 0.00001075 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59016 0.00031 0.00000 -0.00077 -0.00077 2.58939 R2 2.79782 0.00015 0.00000 0.00061 0.00061 2.79843 R3 2.01273 0.00004 0.00000 0.00023 0.00023 2.01296 R4 4.20417 -0.00028 0.00000 0.00144 0.00143 4.20561 R5 2.79703 0.00011 0.00000 0.00011 0.00011 2.79714 R6 2.01290 -0.00007 0.00000 -0.00039 -0.00039 2.01252 R7 4.21775 -0.00004 0.00000 0.00635 0.00636 4.22411 R8 2.63603 -0.00012 0.00000 -0.00011 -0.00011 2.63592 R9 2.25195 0.00022 0.00000 0.00007 0.00007 2.25203 R10 2.63279 0.00041 0.00000 0.00061 0.00061 2.63339 R11 2.25197 0.00030 0.00000 0.00006 0.00006 2.25203 R12 5.36161 0.00047 0.00000 0.01031 0.01030 5.37191 R13 2.59145 0.00018 0.00000 -0.00085 -0.00084 2.59060 R14 2.63752 -0.00008 0.00000 0.00098 0.00099 2.63850 R15 2.02616 0.00002 0.00000 0.00011 0.00011 2.02627 R16 2.86758 -0.00005 0.00000 -0.00028 -0.00028 2.86729 R17 2.59030 0.00018 0.00000 -0.00056 -0.00055 2.58975 R18 2.02943 0.00002 0.00000 0.00014 0.00014 2.02958 R19 2.94784 0.00004 0.00000 0.00105 0.00104 2.94888 R20 2.04410 -0.00002 0.00000 -0.00005 -0.00005 2.04405 R21 2.05048 -0.00001 0.00000 -0.00008 -0.00008 2.05040 R22 2.86851 -0.00004 0.00000 -0.00022 -0.00022 2.86829 R23 2.02979 -0.00003 0.00000 -0.00009 -0.00009 2.02970 R24 2.04409 0.00000 0.00000 0.00003 0.00003 2.04412 R25 2.05025 -0.00001 0.00000 -0.00009 -0.00009 2.05017 R26 2.02618 -0.00006 0.00000 -0.00010 -0.00010 2.02608 A1 1.88742 -0.00011 0.00000 -0.00023 -0.00023 1.88719 A2 2.21416 0.00004 0.00000 0.00004 0.00004 2.21420 A3 2.10237 0.00009 0.00000 -0.00039 -0.00039 2.10198 A4 1.88792 0.00016 0.00000 0.00083 0.00083 1.88875 A5 2.21594 -0.00007 0.00000 0.00007 0.00007 2.21601 A6 2.10485 -0.00017 0.00000 -0.00024 -0.00024 2.10461 A7 1.85191 -0.00013 0.00000 -0.00032 -0.00032 1.85159 A8 2.29336 0.00004 0.00000 0.00024 0.00025 2.29360 A9 2.13788 0.00009 0.00000 0.00008 0.00008 2.13796 A10 1.93153 0.00020 0.00000 0.00043 0.00043 1.93196 A11 1.85275 -0.00011 0.00000 -0.00035 -0.00036 1.85239 A12 2.29147 0.00016 0.00000 0.00005 0.00005 2.29153 A13 1.25907 -0.00028 0.00000 -0.00180 -0.00181 1.25725 A14 2.13887 -0.00005 0.00000 0.00032 0.00032 2.13919 A15 1.51516 0.00051 0.00000 -0.00274 -0.00274 1.51242 A16 1.87757 0.00001 0.00000 0.00465 0.00465 1.88222 A17 1.27563 -0.00005 0.00000 -0.00390 -0.00389 1.27175 A18 1.72136 0.00013 0.00000 0.00522 0.00520 1.72657 A19 1.49138 0.00016 0.00000 0.00226 0.00227 1.49365 A20 2.07546 0.00000 0.00000 -0.00038 -0.00038 2.07508 A21 2.09373 -0.00004 0.00000 0.00085 0.00085 2.09458 A22 2.08375 0.00010 0.00000 0.00043 0.00042 2.08417 A23 2.09394 0.00004 0.00000 0.00245 0.00241 2.09636 A24 2.03671 -0.00004 0.00000 -0.00075 -0.00074 2.03597 A25 2.08085 -0.00002 0.00000 0.00018 0.00018 2.08104 A26 1.96354 -0.00001 0.00000 -0.00014 -0.00020 1.96334 A27 1.93261 -0.00001 0.00000 -0.00095 -0.00093 1.93168 A28 1.86304 -0.00006 0.00000 0.00091 0.00093 1.86397 A29 1.93852 0.00000 0.00000 0.00026 0.00028 1.93880 A30 1.89777 0.00008 0.00000 0.00037 0.00039 1.89816 A31 1.86366 0.00001 0.00000 -0.00042 -0.00042 1.86324 A32 2.09955 0.00003 0.00000 -0.00208 -0.00211 2.09744 A33 2.07900 -0.00007 0.00000 0.00048 0.00049 2.07949 A34 2.03304 0.00006 0.00000 0.00074 0.00075 2.03380 A35 1.96204 -0.00001 0.00000 0.00053 0.00047 1.96250 A36 1.93834 0.00004 0.00000 0.00004 0.00006 1.93840 A37 1.89871 0.00002 0.00000 -0.00023 -0.00022 1.89850 A38 1.93006 -0.00005 0.00000 0.00084 0.00086 1.93092 A39 1.86768 -0.00001 0.00000 -0.00190 -0.00188 1.86580 A40 1.86260 0.00000 0.00000 0.00063 0.00062 1.86323 A41 2.07407 -0.00007 0.00000 0.00070 0.00069 2.07476 A42 2.08575 0.00004 0.00000 -0.00035 -0.00034 2.08541 A43 2.09608 0.00001 0.00000 -0.00058 -0.00057 2.09550 D1 0.00073 0.00023 0.00000 -0.00515 -0.00515 -0.00442 D2 2.73326 0.00000 0.00000 -0.00345 -0.00345 2.72982 D3 -2.71906 0.00014 0.00000 -0.00359 -0.00359 -2.72265 D4 0.01347 -0.00009 0.00000 -0.00188 -0.00188 0.01158 D5 0.09012 -0.00020 0.00000 0.00296 0.00295 0.09307 D6 -3.06655 0.00006 0.00000 0.00417 0.00416 -3.06238 D7 1.50613 0.00031 0.00000 -0.00056 -0.00057 1.50557 D8 2.84192 -0.00013 0.00000 0.00163 0.00163 2.84355 D9 -0.31474 0.00013 0.00000 0.00284 0.00284 -0.31190 D10 -2.02525 0.00038 0.00000 -0.00189 -0.00189 -2.02714 D11 -0.09119 -0.00019 0.00000 0.00548 0.00547 -0.08571 D12 3.05922 0.00002 0.00000 0.00464 0.00464 3.06386 D13 -2.85461 0.00000 0.00000 0.00384 0.00383 -2.85077 D14 0.29580 0.00021 0.00000 0.00300 0.00300 0.29880 D15 0.15202 0.00007 0.00000 -0.00362 -0.00362 0.14840 D16 -2.99741 -0.00011 0.00000 -0.00288 -0.00287 -3.00029 D17 -0.15162 0.00005 0.00000 0.00056 0.00056 -0.15106 D18 3.00341 -0.00018 0.00000 -0.00052 -0.00052 3.00289 D19 -1.37981 0.00016 0.00000 0.00330 0.00331 -1.37650 D20 0.75425 0.00017 0.00000 0.00537 0.00536 0.75961 D21 -1.30020 0.00020 0.00000 0.00718 0.00719 -1.29301 D22 2.90484 0.00008 0.00000 0.00649 0.00649 2.91132 D23 2.64100 -0.00009 0.00000 0.00626 0.00626 2.64726 D24 0.58654 -0.00006 0.00000 0.00808 0.00810 0.59463 D25 -1.49160 -0.00018 0.00000 0.00739 0.00739 -1.48422 D26 -1.49191 0.00004 0.00000 0.00632 0.00631 -1.48560 D27 2.73682 0.00007 0.00000 0.00814 0.00815 2.74496 D28 0.65867 -0.00005 0.00000 0.00745 0.00744 0.66611 D29 -2.18322 0.00000 0.00000 -0.00574 -0.00573 -2.18895 D30 1.36958 -0.00006 0.00000 -0.00355 -0.00354 1.36604 D31 -0.60127 0.00012 0.00000 -0.00161 -0.00160 -0.60287 D32 2.95154 0.00006 0.00000 0.00058 0.00058 2.95212 D33 2.80358 -0.00018 0.00000 -0.00549 -0.00549 2.79809 D34 0.07320 -0.00024 0.00000 -0.00330 -0.00330 0.06989 D35 1.32759 -0.00020 0.00000 -0.00622 -0.00622 1.32137 D36 -1.56552 -0.00011 0.00000 -0.00512 -0.00512 -1.57064 D37 0.01188 -0.00021 0.00000 -0.00453 -0.00453 0.00735 D38 -2.88123 -0.00011 0.00000 -0.00343 -0.00344 -2.88467 D39 2.89175 0.00007 0.00000 -0.00060 -0.00060 2.89115 D40 -0.00136 0.00017 0.00000 0.00050 0.00050 -0.00087 D41 -0.58862 -0.00002 0.00000 0.01610 0.01610 -0.57252 D42 -2.76939 0.00000 0.00000 0.01659 0.01660 -2.75279 D43 1.49160 0.00003 0.00000 0.01706 0.01706 1.50866 D44 2.95349 0.00004 0.00000 0.01111 0.01110 2.96459 D45 0.77272 0.00006 0.00000 0.01160 0.01160 0.78432 D46 -1.24947 0.00009 0.00000 0.01207 0.01206 -1.23741 D47 0.60039 0.00016 0.00000 -0.00238 -0.00239 0.59801 D48 -2.79118 0.00007 0.00000 -0.00345 -0.00346 -2.79464 D49 -2.95178 0.00009 0.00000 0.00255 0.00254 -2.94923 D50 -0.06017 0.00000 0.00000 0.00148 0.00147 -0.05870 D51 0.03201 -0.00008 0.00000 -0.02067 -0.02067 0.01134 D52 -2.14088 -0.00004 0.00000 -0.02221 -0.02221 -2.16309 D53 2.09732 -0.00009 0.00000 -0.02286 -0.02287 2.07445 D54 2.20954 -0.00011 0.00000 -0.02183 -0.02184 2.18770 D55 0.03665 -0.00007 0.00000 -0.02337 -0.02337 0.01328 D56 -2.00833 -0.00011 0.00000 -0.02402 -0.02403 -2.03237 D57 -2.02784 -0.00005 0.00000 -0.02196 -0.02196 -2.04980 D58 2.08245 -0.00001 0.00000 -0.02350 -0.02349 2.05896 D59 0.03746 -0.00006 0.00000 -0.02415 -0.02415 0.01331 D60 0.54210 0.00004 0.00000 0.01523 0.01523 0.55733 D61 2.71956 0.00005 0.00000 0.01633 0.01632 2.73588 D62 -1.54140 0.00002 0.00000 0.01644 0.01644 -1.52495 D63 -3.00029 0.00006 0.00000 0.01306 0.01307 -2.98722 D64 -0.82283 0.00007 0.00000 0.01416 0.01416 -0.80868 D65 1.19940 0.00005 0.00000 0.01427 0.01428 1.21368 Item Value Threshold Converged? Maximum Force 0.000514 0.000450 NO RMS Force 0.000137 0.000300 YES Maximum Displacement 0.039437 0.001800 NO RMS Displacement 0.009489 0.001200 NO Predicted change in Energy=-1.468327D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.122376 0.660018 -1.218117 2 6 0 -0.361421 -0.686846 -1.138155 3 6 0 -1.636834 -0.888292 -0.414497 4 8 0 -2.046259 0.376848 0.006745 5 6 0 -1.240924 1.366786 -0.553068 6 8 0 -2.261584 -1.875155 -0.177872 7 8 0 -1.485378 2.528379 -0.447470 8 1 0 0.478141 1.160619 -1.941619 9 1 0 0.022965 -1.444743 -1.780043 10 6 0 0.677816 0.696271 1.434327 11 6 0 0.890412 -1.496414 0.527404 12 6 0 2.202975 -1.186567 -0.167858 13 6 0 1.368502 1.175886 0.351618 14 6 0 2.473355 0.346432 -0.276970 15 6 0 0.428598 -0.674727 1.522216 16 1 0 0.136108 1.371593 2.066957 17 1 0 0.555141 -2.516114 0.491423 18 1 0 2.240772 -1.658559 -1.140376 19 1 0 2.988389 -1.637715 0.429528 20 1 0 1.411670 2.236319 0.186557 21 1 0 2.632819 0.640810 -1.305556 22 1 0 3.386846 0.578998 0.260115 23 1 0 -0.300220 -1.034859 2.221252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370248 0.000000 3 C 2.310120 1.480183 0.000000 4 O 2.298217 2.298025 1.394867 0.000000 5 C 1.480865 2.309384 2.293758 1.393533 0.000000 6 O 3.476410 2.438205 1.191723 2.269794 3.419459 7 O 2.437713 3.475341 3.420185 2.269358 1.191724 8 H 1.065212 2.182554 3.317116 3.283750 2.219406 9 H 2.183324 1.064979 2.220200 3.285193 3.317767 10 C 2.770754 3.100111 3.359553 3.092023 2.842691 11 C 2.953436 2.235301 2.764772 3.521965 3.729334 12 C 3.149632 2.786992 3.859266 4.531087 4.304467 13 C 2.225512 2.946495 3.725562 3.523917 2.768394 14 C 2.778833 3.137715 4.293846 4.528613 3.861764 15 C 3.097506 2.775221 2.839450 3.086646 3.355873 16 H 3.371181 3.841542 3.795789 3.161758 2.959860 17 H 3.670064 2.615690 2.876674 3.920641 4.403831 18 H 3.311542 2.777704 4.019458 4.882356 4.649715 19 H 4.203709 3.818770 4.760956 5.439199 5.280114 20 H 2.609814 3.666552 4.406567 3.930297 2.887799 21 H 2.756649 3.279659 4.621913 4.866783 4.012376 22 H 3.808723 4.196073 5.276874 5.442765 4.764255 23 H 3.838423 3.377939 2.958917 3.153666 3.788096 6 7 8 9 10 6 O 0.000000 7 O 4.479542 0.000000 8 H 4.453405 2.821109 0.000000 9 H 2.823362 4.453824 2.649755 0.000000 10 C 4.225103 3.402527 3.413576 3.917263 0.000000 11 C 3.252067 4.774277 3.650461 2.465653 2.382347 12 C 4.517361 5.242419 3.410361 2.723645 2.904855 13 C 4.771450 3.257669 2.460064 3.636227 1.370888 14 C 5.231149 4.523443 2.723020 3.387026 2.504972 15 C 3.401236 4.219343 3.920345 3.415023 1.396235 16 H 4.618393 3.207758 4.028669 4.769063 1.072254 17 H 2.965253 5.521970 4.409533 2.567218 3.350154 18 H 4.609180 5.647545 3.420032 2.318094 3.823238 19 H 5.290324 6.175763 4.444587 3.703131 3.434509 20 H 5.525380 2.979962 2.560808 4.398435 2.113579 21 H 5.617556 4.610724 2.305952 3.374316 3.366314 22 H 6.174096 5.295218 3.694114 4.424191 2.954889 23 H 3.210738 4.606879 4.770268 4.035197 2.138368 11 12 13 14 15 11 C 0.000000 12 C 1.517306 0.000000 13 C 2.720416 2.558786 0.000000 14 C 2.559064 1.560479 1.517834 0.000000 15 C 1.370436 2.503347 2.382959 2.908758 0.000000 16 H 3.341357 3.976244 2.121199 3.465210 2.137690 17 H 1.074005 2.217589 3.783116 3.530459 2.114061 18 H 2.152034 1.081664 3.319786 2.195347 3.367684 19 H 2.105006 1.085025 3.247530 2.168233 2.945139 20 H 3.784334 3.530994 1.074070 2.216688 3.350314 21 H 3.311110 2.195092 2.151983 1.081700 3.819100 22 H 3.257447 2.168393 2.106742 1.084902 3.451950 23 H 2.121264 3.463646 3.341789 3.980176 1.072157 16 17 18 19 20 16 H 0.000000 17 H 4.215704 0.000000 18 H 4.888601 2.497903 0.000000 19 H 4.457871 2.587684 1.738955 0.000000 20 H 2.431196 4.838615 4.197408 4.189655 0.000000 21 H 4.259279 4.184740 2.338393 2.885935 2.502649 22 H 3.802655 4.201401 2.877763 2.258602 2.579427 23 H 2.450551 2.432708 4.259834 3.793238 4.215584 21 22 23 21 H 0.000000 22 H 1.738880 0.000000 23 H 4.883539 4.477169 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 0.346304 0.687616 1.085638 2 6 0 0.342696 -0.682621 1.089900 3 6 0 1.447947 -1.150968 0.223868 4 8 0 1.997653 -0.006662 -0.354094 5 6 0 1.458888 1.142762 0.220790 6 8 0 1.857956 -2.245599 -0.008247 7 8 0 1.876150 2.233901 -0.014826 8 1 0 -0.050791 1.330044 1.836822 9 1 0 -0.065822 -1.319667 1.839210 10 6 0 -0.812428 0.703285 -1.431140 11 6 0 -1.254839 -1.357367 -0.320480 12 6 0 -2.382314 -0.777685 0.513177 13 6 0 -1.248904 1.363028 -0.311514 14 6 0 -2.373925 0.782719 0.525976 15 6 0 -0.811299 -0.692947 -1.433994 16 1 0 -0.262948 1.231873 -2.185059 17 1 0 -1.093114 -2.416246 -0.242326 18 1 0 -2.357121 -1.175218 1.518826 19 1 0 -3.310259 -1.117928 0.065482 20 1 0 -1.089818 2.422360 -0.233204 21 1 0 -2.331151 1.162954 1.537740 22 1 0 -3.303745 1.140452 0.096470 23 1 0 -0.262055 -1.218673 -2.189947 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2369069 0.8966720 0.6734341 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.0067464618 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=46074925. SCF Done: E(RHF) = -605.610355294 A.U. after 11 cycles Convg = 0.7218D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000390254 -0.000125202 -0.000506073 2 6 0.000338874 -0.000178450 0.000458010 3 6 -0.000434406 0.000305052 -0.000492231 4 8 -0.000137756 -0.000254926 -0.000138227 5 6 0.000341158 0.000226316 0.000343342 6 8 0.000074980 -0.000097221 0.000138224 7 8 -0.000172480 0.000069624 -0.000053714 8 1 0.000157920 0.000004018 0.000176751 9 1 -0.000044714 -0.000048978 -0.000061030 10 6 -0.000606558 -0.000140611 -0.000030068 11 6 -0.000149197 0.000059991 -0.000277668 12 6 0.000162841 0.000101001 0.000015529 13 6 0.000452969 0.000123282 0.000038839 14 6 -0.000072195 -0.000208157 -0.000050274 15 6 0.000312733 0.000083517 0.000231243 16 1 0.000266017 0.000060708 0.000112176 17 1 0.000025854 0.000012412 0.000109268 18 1 -0.000065302 0.000048188 -0.000023113 19 1 0.000015368 -0.000024513 -0.000026071 20 1 -0.000138900 -0.000007486 -0.000070111 21 1 0.000026644 0.000023981 0.000023848 22 1 -0.000008619 0.000000601 0.000050876 23 1 0.000045021 -0.000033146 0.000030476 ------------------------------------------------------------------- Cartesian Forces: Max 0.000606558 RMS 0.000206072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000466478 RMS 0.000104097 Search for a saddle point. Step number 22 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 14 15 17 18 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.07112 0.00145 0.00977 0.01506 0.01604 Eigenvalues --- 0.01793 0.02011 0.02235 0.02373 0.02546 Eigenvalues --- 0.03198 0.03651 0.03906 0.04164 0.04456 Eigenvalues --- 0.05429 0.05559 0.06194 0.06753 0.07081 Eigenvalues --- 0.09039 0.09265 0.09509 0.09943 0.11751 Eigenvalues --- 0.11983 0.13746 0.14106 0.14723 0.14766 Eigenvalues --- 0.14804 0.15482 0.15764 0.17177 0.19990 Eigenvalues --- 0.21443 0.22489 0.25103 0.26635 0.28225 Eigenvalues --- 0.28888 0.30795 0.31581 0.32554 0.34924 Eigenvalues --- 0.35429 0.35722 0.35909 0.36648 0.36727 Eigenvalues --- 0.36838 0.37438 0.37518 0.37636 0.37903 Eigenvalues --- 0.38984 0.43751 0.46827 0.47992 0.54003 Eigenvalues --- 0.55132 0.93514 1.05087 Eigenvectors required to have negative eigenvalues: R7 R4 D3 D31 D14 1 0.56919 0.52190 -0.16533 0.15665 -0.15127 D41 R1 D62 D2 D29 1 0.13686 -0.13109 -0.12415 0.12226 0.12193 RFO step: Lambda0=5.801714530D-07 Lambda=-1.52806199D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00677152 RMS(Int)= 0.00002265 Iteration 2 RMS(Cart)= 0.00002777 RMS(Int)= 0.00000454 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000454 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58939 0.00017 0.00000 -0.00050 -0.00050 2.58889 R2 2.79843 0.00011 0.00000 0.00067 0.00068 2.79910 R3 2.01296 -0.00003 0.00000 -0.00008 -0.00008 2.01288 R4 4.20561 -0.00006 0.00000 0.00388 0.00388 4.20949 R5 2.79714 0.00006 0.00000 0.00015 0.00015 2.79729 R6 2.01252 0.00006 0.00000 0.00012 0.00012 2.01264 R7 4.22411 0.00001 0.00000 0.00159 0.00159 4.22570 R8 2.63592 -0.00015 0.00000 -0.00039 -0.00039 2.63552 R9 2.25203 0.00007 0.00000 -0.00002 -0.00002 2.25200 R10 2.63339 0.00014 0.00000 -0.00001 -0.00001 2.63339 R11 2.25203 0.00010 0.00000 -0.00032 -0.00032 2.25171 R12 5.37191 0.00030 0.00000 0.00748 0.00747 5.37938 R13 2.59060 0.00019 0.00000 -0.00056 -0.00055 2.59005 R14 2.63850 -0.00013 0.00000 0.00009 0.00010 2.63860 R15 2.02627 -0.00003 0.00000 -0.00008 -0.00008 2.02619 R16 2.86729 0.00007 0.00000 0.00033 0.00033 2.86762 R17 2.58975 0.00010 0.00000 -0.00026 -0.00026 2.58949 R18 2.02958 -0.00002 0.00000 -0.00003 -0.00003 2.02954 R19 2.94888 -0.00017 0.00000 -0.00038 -0.00039 2.94849 R20 2.04405 0.00000 0.00000 0.00002 0.00002 2.04407 R21 2.05040 0.00001 0.00000 0.00000 0.00000 2.05040 R22 2.86829 -0.00001 0.00000 -0.00009 -0.00009 2.86820 R23 2.02970 0.00000 0.00000 -0.00001 -0.00001 2.02969 R24 2.04412 -0.00001 0.00000 -0.00005 -0.00005 2.04407 R25 2.05017 0.00002 0.00000 0.00007 0.00007 2.05024 R26 2.02608 0.00000 0.00000 0.00006 0.00006 2.02614 A1 1.88719 -0.00002 0.00000 0.00048 0.00048 1.88767 A2 2.21420 -0.00003 0.00000 0.00020 0.00020 2.21439 A3 2.10198 0.00011 0.00000 0.00037 0.00037 2.10235 A4 1.88875 -0.00004 0.00000 -0.00044 -0.00044 1.88830 A5 2.21601 0.00003 0.00000 0.00044 0.00044 2.21646 A6 2.10461 -0.00006 0.00000 -0.00009 -0.00009 2.10452 A7 1.85159 0.00005 0.00000 0.00054 0.00054 1.85214 A8 2.29360 -0.00007 0.00000 -0.00041 -0.00041 2.29319 A9 2.13796 0.00002 0.00000 -0.00014 -0.00014 2.13782 A10 1.93196 0.00005 0.00000 0.00012 0.00012 1.93208 A11 1.85239 -0.00005 0.00000 -0.00033 -0.00033 1.85206 A12 2.29153 0.00015 0.00000 0.00085 0.00085 2.29237 A13 1.25725 -0.00017 0.00000 -0.00096 -0.00096 1.25629 A14 2.13919 -0.00010 0.00000 -0.00048 -0.00049 2.13870 A15 1.51242 0.00047 0.00000 0.00031 0.00031 1.51273 A16 1.88222 -0.00005 0.00000 0.00277 0.00277 1.88499 A17 1.27175 -0.00002 0.00000 -0.00248 -0.00247 1.26927 A18 1.72657 0.00008 0.00000 0.00323 0.00323 1.72979 A19 1.49365 0.00009 0.00000 0.00307 0.00307 1.49672 A20 2.07508 0.00000 0.00000 0.00011 0.00011 2.07519 A21 2.09458 -0.00004 0.00000 0.00008 0.00008 2.09466 A22 2.08417 0.00009 0.00000 0.00083 0.00082 2.08499 A23 2.09636 0.00006 0.00000 0.00183 0.00181 2.09817 A24 2.03597 0.00000 0.00000 -0.00046 -0.00046 2.03551 A25 2.08104 -0.00008 0.00000 -0.00080 -0.00079 2.08024 A26 1.96334 -0.00001 0.00000 -0.00005 -0.00007 1.96327 A27 1.93168 0.00001 0.00000 -0.00069 -0.00069 1.93100 A28 1.86397 -0.00001 0.00000 0.00136 0.00137 1.86534 A29 1.93880 -0.00001 0.00000 -0.00024 -0.00023 1.93856 A30 1.89816 0.00001 0.00000 -0.00014 -0.00014 1.89802 A31 1.86324 0.00001 0.00000 -0.00016 -0.00017 1.86307 A32 2.09744 0.00005 0.00000 -0.00110 -0.00111 2.09633 A33 2.07949 -0.00006 0.00000 0.00020 0.00021 2.07970 A34 2.03380 0.00003 0.00000 0.00059 0.00060 2.03439 A35 1.96250 0.00000 0.00000 0.00034 0.00032 1.96283 A36 1.93840 0.00003 0.00000 0.00006 0.00007 1.93847 A37 1.89850 -0.00001 0.00000 -0.00053 -0.00053 1.89797 A38 1.93092 -0.00003 0.00000 0.00098 0.00099 1.93191 A39 1.86580 0.00001 0.00000 -0.00129 -0.00128 1.86451 A40 1.86323 0.00000 0.00000 0.00036 0.00035 1.86358 A41 2.07476 -0.00007 0.00000 0.00016 0.00015 2.07491 A42 2.08541 0.00006 0.00000 0.00027 0.00028 2.08569 A43 2.09550 0.00000 0.00000 -0.00030 -0.00030 2.09520 D1 -0.00442 0.00028 0.00000 0.00010 0.00010 -0.00432 D2 2.72982 0.00008 0.00000 -0.00021 -0.00021 2.72961 D3 -2.72265 0.00011 0.00000 -0.00263 -0.00263 -2.72528 D4 0.01158 -0.00010 0.00000 -0.00293 -0.00293 0.00865 D5 0.09307 -0.00023 0.00000 -0.00138 -0.00138 0.09169 D6 -3.06238 0.00000 0.00000 0.00151 0.00151 -3.06087 D7 1.50557 0.00025 0.00000 -0.00124 -0.00124 1.50432 D8 2.84355 -0.00010 0.00000 0.00109 0.00109 2.84464 D9 -0.31190 0.00013 0.00000 0.00398 0.00398 -0.30792 D10 -2.02714 0.00038 0.00000 0.00123 0.00122 -2.02591 D11 -0.08571 -0.00025 0.00000 0.00118 0.00118 -0.08453 D12 3.06386 0.00001 0.00000 0.00252 0.00252 3.06638 D13 -2.85077 -0.00009 0.00000 0.00131 0.00131 -2.84947 D14 0.29880 0.00017 0.00000 0.00264 0.00264 0.30144 D15 0.14840 0.00011 0.00000 -0.00208 -0.00208 0.14632 D16 -3.00029 -0.00012 0.00000 -0.00327 -0.00327 -3.00355 D17 -0.15106 0.00006 0.00000 0.00221 0.00221 -0.14885 D18 3.00289 -0.00015 0.00000 -0.00038 -0.00038 3.00251 D19 -1.37650 0.00008 0.00000 0.00307 0.00307 -1.37343 D20 0.75961 0.00017 0.00000 0.00496 0.00495 0.76457 D21 -1.29301 0.00019 0.00000 0.00574 0.00574 -1.28727 D22 2.91132 0.00009 0.00000 0.00448 0.00448 2.91580 D23 2.64726 -0.00002 0.00000 0.00466 0.00465 2.65191 D24 0.59463 0.00000 0.00000 0.00544 0.00544 0.60008 D25 -1.48422 -0.00010 0.00000 0.00418 0.00418 -1.48004 D26 -1.48560 0.00002 0.00000 0.00464 0.00464 -1.48096 D27 2.74496 0.00005 0.00000 0.00542 0.00543 2.75039 D28 0.66611 -0.00005 0.00000 0.00417 0.00416 0.67028 D29 -2.18895 0.00003 0.00000 -0.00257 -0.00257 -2.19152 D30 1.36604 -0.00004 0.00000 -0.00189 -0.00188 1.36416 D31 -0.60287 0.00012 0.00000 -0.00015 -0.00014 -0.60301 D32 2.95212 0.00004 0.00000 0.00054 0.00054 2.95266 D33 2.79809 -0.00009 0.00000 -0.00468 -0.00468 2.79341 D34 0.06989 -0.00017 0.00000 -0.00399 -0.00399 0.06590 D35 1.32137 -0.00012 0.00000 -0.00403 -0.00403 1.31734 D36 -1.57064 -0.00007 0.00000 -0.00455 -0.00455 -1.57519 D37 0.00735 -0.00015 0.00000 -0.00291 -0.00291 0.00443 D38 -2.88467 -0.00010 0.00000 -0.00343 -0.00344 -2.88810 D39 2.89115 0.00004 0.00000 0.00148 0.00148 2.89263 D40 -0.00087 0.00009 0.00000 0.00096 0.00096 0.00009 D41 -0.57252 -0.00002 0.00000 0.01084 0.01084 -0.56169 D42 -2.75279 0.00000 0.00000 0.01173 0.01173 -2.74107 D43 1.50866 -0.00002 0.00000 0.01151 0.01151 1.52017 D44 2.96459 0.00005 0.00000 0.00951 0.00951 2.97410 D45 0.78432 0.00007 0.00000 0.01040 0.01040 0.79472 D46 -1.23741 0.00005 0.00000 0.01018 0.01018 -1.22723 D47 0.59801 0.00008 0.00000 -0.00232 -0.00232 0.59569 D48 -2.79464 0.00004 0.00000 -0.00171 -0.00171 -2.79635 D49 -2.94923 0.00003 0.00000 -0.00086 -0.00086 -2.95009 D50 -0.05870 -0.00001 0.00000 -0.00025 -0.00025 -0.05895 D51 0.01134 -0.00004 0.00000 -0.01305 -0.01305 -0.00171 D52 -2.16309 -0.00002 0.00000 -0.01464 -0.01464 -2.17773 D53 2.07445 -0.00003 0.00000 -0.01479 -0.01479 2.05966 D54 2.18770 -0.00004 0.00000 -0.01419 -0.01419 2.17351 D55 0.01328 -0.00002 0.00000 -0.01578 -0.01578 -0.00251 D56 -2.03237 -0.00004 0.00000 -0.01593 -0.01593 -2.04830 D57 -2.04980 -0.00003 0.00000 -0.01461 -0.01461 -2.06442 D58 2.05896 -0.00001 0.00000 -0.01621 -0.01621 2.04275 D59 0.01331 -0.00002 0.00000 -0.01636 -0.01635 -0.00304 D60 0.55733 -0.00003 0.00000 0.00878 0.00878 0.56612 D61 2.73588 -0.00001 0.00000 0.00987 0.00986 2.74574 D62 -1.52495 -0.00002 0.00000 0.01007 0.01007 -1.51488 D63 -2.98722 0.00003 0.00000 0.00803 0.00804 -2.97918 D64 -0.80868 0.00004 0.00000 0.00912 0.00912 -0.79956 D65 1.21368 0.00003 0.00000 0.00932 0.00933 1.22300 Item Value Threshold Converged? Maximum Force 0.000466 0.000450 NO RMS Force 0.000104 0.000300 YES Maximum Displacement 0.028957 0.001800 NO RMS Displacement 0.006772 0.001200 NO Predicted change in Energy=-7.379088D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.122084 0.655682 -1.219803 2 6 0 -0.364042 -0.690117 -1.135354 3 6 0 -1.641166 -0.885617 -0.412920 4 8 0 -2.049459 0.381847 0.001695 5 6 0 -1.240102 1.367995 -0.558996 6 8 0 -2.267270 -1.870514 -0.171793 7 8 0 -1.483288 2.530165 -0.458875 8 1 0 0.482362 1.152315 -1.942702 9 1 0 0.019364 -1.451491 -1.773812 10 6 0 0.676657 0.695268 1.435212 11 6 0 0.893613 -1.497010 0.528248 12 6 0 2.202324 -1.184225 -0.173316 13 6 0 1.366773 1.176365 0.353169 14 6 0 2.474610 0.348890 -0.272662 15 6 0 0.431487 -0.676475 1.523680 16 1 0 0.135672 1.369640 2.069404 17 1 0 0.561241 -2.517707 0.494280 18 1 0 2.231887 -1.648538 -1.149817 19 1 0 2.991752 -1.641284 0.414205 20 1 0 1.407385 2.236832 0.187722 21 1 0 2.642373 0.648314 -1.298440 22 1 0 3.384020 0.577578 0.273020 23 1 0 -0.294598 -1.038946 2.224398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369982 0.000000 3 C 2.309604 1.480263 0.000000 4 O 2.298220 2.298395 1.394658 0.000000 5 C 1.481222 2.309869 2.293677 1.393528 0.000000 6 O 3.475891 2.438045 1.191709 2.269509 3.419494 7 O 2.438355 3.475709 3.419737 2.268908 1.191555 8 H 1.065168 2.182376 3.317043 3.283964 2.219920 9 H 2.183373 1.065044 2.220271 3.285359 3.318364 10 C 2.772843 3.100025 3.359626 3.095951 2.846645 11 C 2.953203 2.236145 2.772129 3.531151 3.734045 12 C 3.143767 2.784940 3.862511 4.534409 4.302659 13 C 2.227565 2.948758 3.726439 3.524972 2.768495 14 C 2.781010 3.143520 4.299220 4.532500 3.862596 15 C 3.099642 2.775520 2.844301 3.097027 3.363273 16 H 3.375656 3.842237 3.795427 3.166379 2.966689 17 H 3.670888 2.617622 2.887443 3.932659 4.410545 18 H 3.294770 2.767241 4.015670 4.876306 4.637159 19 H 4.200240 3.816701 4.766455 5.447663 5.283131 20 H 2.611597 3.668176 4.405011 3.927511 2.884728 21 H 2.765586 3.294924 4.635277 4.875925 4.017254 22 H 3.811481 4.199826 5.278631 5.443769 4.764401 23 H 3.842401 3.378526 2.965164 3.168375 3.799292 6 7 8 9 10 6 O 0.000000 7 O 4.479177 0.000000 8 H 4.453548 2.822055 0.000000 9 H 2.823250 4.454280 2.650038 0.000000 10 C 4.222844 3.408779 3.414227 3.916433 0.000000 11 C 3.258948 4.779352 3.646045 2.462898 2.382380 12 C 4.521976 5.240418 3.398296 2.719988 2.906461 13 C 4.771302 3.258073 2.460444 3.639394 1.370595 14 C 5.236540 4.523007 2.720951 3.394564 2.503886 15 C 3.403476 4.228408 3.919549 3.412323 1.396286 16 H 4.614726 3.218703 4.032917 4.768922 1.072213 17 H 2.977077 5.528980 4.406151 2.564116 3.349908 18 H 4.609579 5.633958 3.396216 2.307261 3.820281 19 H 5.296532 6.179745 4.433536 3.695745 3.444067 20 H 5.522919 2.976596 2.563308 4.402040 2.113437 21 H 5.631911 4.611650 2.309705 3.393426 3.367358 22 H 6.174795 5.295183 3.695858 4.430300 2.948619 23 H 3.213203 4.620768 4.771793 4.031681 2.138609 11 12 13 14 15 11 C 0.000000 12 C 1.517482 0.000000 13 C 2.720563 2.558851 0.000000 14 C 2.558975 1.560273 1.517788 0.000000 15 C 1.370300 2.504689 2.382828 2.907330 0.000000 16 H 3.341753 3.977822 2.120949 3.463788 2.138202 17 H 1.073987 2.217434 3.783512 3.530802 2.113441 18 H 2.151706 1.081673 3.314734 2.195003 3.366590 19 H 2.106183 1.085025 3.253218 2.167952 2.952414 20 H 3.784375 3.530710 1.074064 2.217036 3.350302 21 H 3.316228 2.194937 2.152628 1.081675 3.821969 22 H 3.251335 2.167849 2.105767 1.084939 3.443000 23 H 2.120988 3.464788 3.342043 3.978682 1.072189 16 17 18 19 20 16 H 0.000000 17 H 4.215873 0.000000 18 H 4.885376 2.499914 0.000000 19 H 4.467945 2.584940 1.738854 0.000000 20 H 2.431050 4.838965 4.191052 4.195390 0.000000 21 H 4.259839 4.191497 2.337973 2.880535 2.501452 22 H 3.795539 4.194976 2.882268 2.257688 2.582148 23 H 2.451620 2.431564 4.259114 3.799961 4.216102 21 22 23 21 H 0.000000 22 H 1.739118 0.000000 23 H 4.887027 4.466906 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 0.345986 0.686278 1.084533 2 6 0 0.344656 -0.683699 1.088266 3 6 0 1.451731 -1.149271 0.222930 4 8 0 2.001105 -0.003945 -0.352821 5 6 0 1.458643 1.144395 0.220737 6 8 0 1.862398 -2.243266 -0.010951 7 8 0 1.875367 2.235892 -0.013313 8 1 0 -0.054796 1.327894 1.834390 9 1 0 -0.063176 -1.322130 1.836863 10 6 0 -0.814013 0.696836 -1.433988 11 6 0 -1.259469 -1.359049 -0.315667 12 6 0 -2.380790 -0.774028 0.522868 13 6 0 -1.248466 1.361492 -0.316843 14 6 0 -2.375552 0.786236 0.521274 15 6 0 -0.817133 -0.699445 -1.432351 16 1 0 -0.266450 1.222072 -2.191578 17 1 0 -1.101011 -2.418277 -0.235829 18 1 0 -2.344584 -1.162017 1.531911 19 1 0 -3.312728 -1.120093 0.088113 20 1 0 -1.086669 2.420663 -0.242059 21 1 0 -2.339262 1.175949 1.529652 22 1 0 -3.303762 1.137571 0.083002 23 1 0 -0.272086 -1.229539 -2.188337 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2368756 0.8952441 0.6726848 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.7597019127 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=46074925. SCF Done: E(RHF) = -605.610363721 A.U. after 11 cycles Convg = 0.6194D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000409844 -0.000030171 -0.000509389 2 6 0.000228458 0.000084346 0.000190455 3 6 -0.000307503 0.000080968 -0.000089191 4 8 -0.000038714 -0.000325898 -0.000018868 5 6 0.000232675 -0.000225765 -0.000022736 6 8 0.000023470 -0.000085428 0.000030733 7 8 0.000002704 0.000353676 0.000015478 8 1 0.000126708 0.000032853 0.000144210 9 1 -0.000109101 0.000035483 -0.000040257 10 6 -0.000388468 0.000169750 0.000019273 11 6 -0.000152719 -0.000023791 -0.000013575 12 6 0.000067506 0.000056388 -0.000045860 13 6 0.000522263 0.000133813 0.000203841 14 6 -0.000053738 -0.000147424 0.000045568 15 6 0.000335964 -0.000108019 0.000101398 16 1 0.000062360 0.000022652 0.000031657 17 1 0.000008473 -0.000021750 0.000012756 18 1 0.000004388 -0.000015167 0.000004615 19 1 -0.000071141 -0.000048274 0.000023454 20 1 -0.000109078 -0.000014109 -0.000070517 21 1 -0.000031349 0.000042411 0.000013077 22 1 0.000018607 0.000050666 -0.000027974 23 1 0.000038082 -0.000017211 0.000001854 ------------------------------------------------------------------- Cartesian Forces: Max 0.000522263 RMS 0.000160663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000345702 RMS 0.000066964 Search for a saddle point. Step number 23 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 14 15 17 18 19 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.06928 0.00164 0.00979 0.01500 0.01536 Eigenvalues --- 0.01788 0.01987 0.02242 0.02462 0.02581 Eigenvalues --- 0.03209 0.03656 0.03908 0.04095 0.04475 Eigenvalues --- 0.05434 0.05562 0.06196 0.06739 0.07071 Eigenvalues --- 0.09027 0.09263 0.09509 0.09952 0.11750 Eigenvalues --- 0.11986 0.13760 0.14079 0.14730 0.14769 Eigenvalues --- 0.14794 0.15495 0.15769 0.17188 0.19994 Eigenvalues --- 0.21426 0.22523 0.25103 0.26625 0.28296 Eigenvalues --- 0.28893 0.30770 0.31596 0.32554 0.34924 Eigenvalues --- 0.35430 0.35725 0.35909 0.36655 0.36728 Eigenvalues --- 0.36841 0.37438 0.37519 0.37637 0.37905 Eigenvalues --- 0.38990 0.43763 0.46927 0.47992 0.54012 Eigenvalues --- 0.55169 0.93540 1.05091 Eigenvectors required to have negative eigenvalues: R7 R4 D3 D31 D14 1 0.57209 0.52042 -0.16908 0.15294 -0.14808 D41 R1 D2 D9 D43 1 0.14164 -0.12934 0.12042 0.11948 0.11904 RFO step: Lambda0=3.437430355D-07 Lambda=-4.08530409D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00206361 RMS(Int)= 0.00000210 Iteration 2 RMS(Cart)= 0.00000271 RMS(Int)= 0.00000056 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58889 0.00002 0.00000 0.00028 0.00028 2.58917 R2 2.79910 -0.00009 0.00000 -0.00053 -0.00053 2.79857 R3 2.01288 -0.00001 0.00000 -0.00004 -0.00004 2.01283 R4 4.20949 0.00016 0.00000 0.00195 0.00195 4.21144 R5 2.79729 0.00011 0.00000 0.00042 0.00042 2.79771 R6 2.01264 -0.00004 0.00000 -0.00010 -0.00010 2.01255 R7 4.22570 0.00013 0.00000 -0.00291 -0.00291 4.22279 R8 2.63552 -0.00011 0.00000 -0.00030 -0.00030 2.63522 R9 2.25200 0.00006 0.00000 0.00006 0.00006 2.25207 R10 2.63339 0.00027 0.00000 0.00050 0.00050 2.63389 R11 2.25171 0.00035 0.00000 0.00030 0.00030 2.25202 R12 5.37938 0.00010 0.00000 0.00141 0.00141 5.38079 R13 2.59005 0.00011 0.00000 0.00027 0.00027 2.59032 R14 2.63860 0.00008 0.00000 -0.00006 -0.00006 2.63854 R15 2.02619 0.00000 0.00000 0.00000 0.00000 2.02619 R16 2.86762 0.00001 0.00000 0.00012 0.00012 2.86774 R17 2.58949 -0.00002 0.00000 0.00044 0.00044 2.58993 R18 2.02954 0.00002 0.00000 0.00007 0.00007 2.02961 R19 2.94849 0.00002 0.00000 0.00000 0.00000 2.94849 R20 2.04407 0.00000 0.00000 0.00000 0.00000 2.04407 R21 2.05040 -0.00002 0.00000 -0.00006 -0.00006 2.05034 R22 2.86820 -0.00002 0.00000 0.00002 0.00002 2.86822 R23 2.02969 -0.00001 0.00000 -0.00005 -0.00005 2.02964 R24 2.04407 -0.00001 0.00000 -0.00003 -0.00003 2.04404 R25 2.05024 0.00001 0.00000 0.00005 0.00005 2.05029 R26 2.02614 -0.00002 0.00000 -0.00004 -0.00004 2.02611 A1 1.88767 -0.00004 0.00000 -0.00007 -0.00007 1.88761 A2 2.21439 0.00004 0.00000 0.00040 0.00040 2.21479 A3 2.10235 0.00003 0.00000 0.00018 0.00018 2.10253 A4 1.88830 0.00009 0.00000 0.00022 0.00022 1.88853 A5 2.21646 -0.00004 0.00000 -0.00058 -0.00058 2.21588 A6 2.10452 -0.00009 0.00000 -0.00085 -0.00085 2.10366 A7 1.85214 -0.00008 0.00000 -0.00035 -0.00035 1.85179 A8 2.29319 -0.00002 0.00000 -0.00001 -0.00001 2.29318 A9 2.13782 0.00009 0.00000 0.00035 0.00035 2.13817 A10 1.93208 0.00003 0.00000 0.00033 0.00033 1.93241 A11 1.85206 -0.00001 0.00000 0.00004 0.00004 1.85210 A12 2.29237 -0.00003 0.00000 -0.00037 -0.00037 2.29200 A13 1.25629 0.00002 0.00000 0.00001 0.00001 1.25630 A14 2.13870 0.00004 0.00000 0.00033 0.00033 2.13903 A15 1.51273 0.00014 0.00000 0.00011 0.00011 1.51284 A16 1.88499 -0.00011 0.00000 -0.00011 -0.00011 1.88488 A17 1.26927 0.00001 0.00000 -0.00029 -0.00029 1.26898 A18 1.72979 -0.00001 0.00000 0.00099 0.00099 1.73078 A19 1.49672 0.00006 0.00000 0.00110 0.00110 1.49782 A20 2.07519 -0.00004 0.00000 -0.00034 -0.00034 2.07484 A21 2.09466 0.00003 0.00000 0.00035 0.00035 2.09501 A22 2.08499 0.00003 0.00000 0.00046 0.00046 2.08545 A23 2.09817 -0.00004 0.00000 -0.00032 -0.00032 2.09786 A24 2.03551 0.00000 0.00000 -0.00014 -0.00014 2.03537 A25 2.08024 0.00002 0.00000 -0.00009 -0.00009 2.08015 A26 1.96327 0.00002 0.00000 -0.00016 -0.00016 1.96311 A27 1.93100 -0.00001 0.00000 -0.00009 -0.00009 1.93091 A28 1.86534 -0.00006 0.00000 -0.00026 -0.00025 1.86509 A29 1.93856 0.00000 0.00000 0.00024 0.00024 1.93880 A30 1.89802 0.00005 0.00000 0.00035 0.00035 1.89838 A31 1.86307 0.00000 0.00000 -0.00009 -0.00009 1.86298 A32 2.09633 -0.00001 0.00000 -0.00045 -0.00045 2.09588 A33 2.07970 -0.00001 0.00000 0.00032 0.00032 2.08001 A34 2.03439 0.00005 0.00000 0.00064 0.00064 2.03504 A35 1.96283 0.00002 0.00000 0.00013 0.00012 1.96295 A36 1.93847 0.00000 0.00000 -0.00009 -0.00009 1.93838 A37 1.89797 0.00005 0.00000 0.00055 0.00055 1.89852 A38 1.93191 -0.00005 0.00000 -0.00023 -0.00022 1.93168 A39 1.86451 -0.00002 0.00000 -0.00019 -0.00019 1.86432 A40 1.86358 -0.00001 0.00000 -0.00016 -0.00016 1.86342 A41 2.07491 0.00004 0.00000 0.00021 0.00021 2.07512 A42 2.08569 0.00000 0.00000 0.00011 0.00011 2.08579 A43 2.09520 -0.00005 0.00000 -0.00050 -0.00050 2.09471 D1 -0.00432 0.00012 0.00000 0.00008 0.00008 -0.00424 D2 2.72961 0.00000 0.00000 -0.00324 -0.00324 2.72637 D3 -2.72528 0.00001 0.00000 -0.00123 -0.00123 -2.72650 D4 0.00865 -0.00010 0.00000 -0.00455 -0.00455 0.00410 D5 0.09169 -0.00010 0.00000 -0.00071 -0.00071 0.09099 D6 -3.06087 -0.00005 0.00000 -0.00067 -0.00067 -3.06154 D7 1.50432 0.00007 0.00000 -0.00060 -0.00060 1.50373 D8 2.84464 0.00000 0.00000 0.00057 0.00057 2.84521 D9 -0.30792 0.00005 0.00000 0.00060 0.00060 -0.30732 D10 -2.02591 0.00017 0.00000 0.00068 0.00068 -2.02524 D11 -0.08453 -0.00010 0.00000 0.00055 0.00055 -0.08398 D12 3.06638 -0.00002 0.00000 0.00145 0.00145 3.06783 D13 -2.84947 -0.00001 0.00000 0.00357 0.00357 -2.84589 D14 0.30144 0.00007 0.00000 0.00447 0.00447 0.30591 D15 0.14632 0.00003 0.00000 -0.00103 -0.00103 0.14530 D16 -3.00355 -0.00004 0.00000 -0.00183 -0.00183 -3.00538 D17 -0.14885 0.00002 0.00000 0.00103 0.00103 -0.14782 D18 3.00251 -0.00002 0.00000 0.00100 0.00100 3.00352 D19 -1.37343 -0.00005 0.00000 0.00099 0.00099 -1.37244 D20 0.76457 -0.00001 0.00000 0.00123 0.00123 0.76580 D21 -1.28727 0.00003 0.00000 0.00186 0.00186 -1.28541 D22 2.91580 0.00000 0.00000 0.00123 0.00123 2.91703 D23 2.65191 -0.00007 0.00000 0.00123 0.00123 2.65315 D24 0.60008 -0.00003 0.00000 0.00186 0.00186 0.60194 D25 -1.48004 -0.00007 0.00000 0.00123 0.00123 -1.47881 D26 -1.48096 0.00001 0.00000 0.00160 0.00160 -1.47935 D27 2.75039 0.00005 0.00000 0.00223 0.00223 2.75262 D28 0.67028 0.00001 0.00000 0.00161 0.00161 0.67188 D29 -2.19152 0.00008 0.00000 -0.00074 -0.00074 -2.19226 D30 1.36416 -0.00001 0.00000 -0.00228 -0.00228 1.36188 D31 -0.60301 0.00008 0.00000 0.00037 0.00037 -0.60264 D32 2.95266 0.00000 0.00000 -0.00116 -0.00116 2.95150 D33 2.79341 0.00001 0.00000 -0.00175 -0.00175 2.79166 D34 0.06590 -0.00008 0.00000 -0.00329 -0.00329 0.06262 D35 1.31734 -0.00012 0.00000 -0.00285 -0.00285 1.31450 D36 -1.57519 -0.00004 0.00000 -0.00198 -0.00198 -1.57717 D37 0.00443 -0.00013 0.00000 -0.00303 -0.00303 0.00140 D38 -2.88810 -0.00005 0.00000 -0.00216 -0.00216 -2.89027 D39 2.89263 -0.00005 0.00000 -0.00094 -0.00094 2.89169 D40 0.00009 0.00003 0.00000 -0.00007 -0.00007 0.00002 D41 -0.56169 -0.00001 0.00000 0.00166 0.00166 -0.56002 D42 -2.74107 -0.00003 0.00000 0.00154 0.00154 -2.73953 D43 1.52017 0.00002 0.00000 0.00184 0.00184 1.52201 D44 2.97410 0.00002 0.00000 0.00317 0.00317 2.97727 D45 0.79472 0.00000 0.00000 0.00305 0.00305 0.79777 D46 -1.22723 0.00005 0.00000 0.00334 0.00334 -1.22388 D47 0.59569 0.00009 0.00000 0.00208 0.00208 0.59777 D48 -2.79635 0.00002 0.00000 0.00130 0.00130 -2.79505 D49 -2.95009 0.00005 0.00000 0.00053 0.00053 -2.94957 D50 -0.05895 -0.00002 0.00000 -0.00026 -0.00026 -0.05921 D51 -0.00171 -0.00003 0.00000 -0.00380 -0.00380 -0.00552 D52 -2.17773 0.00001 0.00000 -0.00353 -0.00353 -2.18127 D53 2.05966 -0.00001 0.00000 -0.00361 -0.00361 2.05604 D54 2.17351 -0.00002 0.00000 -0.00386 -0.00386 2.16965 D55 -0.00251 0.00002 0.00000 -0.00359 -0.00359 -0.00610 D56 -2.04830 0.00000 0.00000 -0.00367 -0.00367 -2.05197 D57 -2.06442 0.00001 0.00000 -0.00362 -0.00362 -2.06804 D58 2.04275 0.00005 0.00000 -0.00335 -0.00335 2.03940 D59 -0.00304 0.00003 0.00000 -0.00343 -0.00343 -0.00648 D60 0.56612 0.00000 0.00000 0.00329 0.00329 0.56941 D61 2.74574 -0.00001 0.00000 0.00309 0.00309 2.74883 D62 -1.51488 -0.00006 0.00000 0.00267 0.00267 -1.51221 D63 -2.97918 0.00007 0.00000 0.00472 0.00472 -2.97446 D64 -0.79956 0.00006 0.00000 0.00452 0.00452 -0.79503 D65 1.22300 0.00001 0.00000 0.00410 0.00410 1.22711 Item Value Threshold Converged? Maximum Force 0.000346 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.008605 0.001800 NO RMS Displacement 0.002064 0.001200 NO Predicted change in Energy=-1.870583D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.122159 0.654535 -1.220419 2 6 0 -0.364760 -0.691192 -1.134285 3 6 0 -1.642306 -0.885548 -0.411837 4 8 0 -2.050320 0.382640 0.000293 5 6 0 -1.239795 1.367969 -0.560811 6 8 0 -2.268078 -1.870177 -0.168595 7 8 0 -1.481898 2.530632 -0.461881 8 1 0 0.483418 1.150219 -1.942989 9 1 0 0.016505 -1.452801 -1.773660 10 6 0 0.676100 0.695394 1.435345 11 6 0 0.893726 -1.496713 0.527285 12 6 0 2.202097 -1.183551 -0.174878 13 6 0 1.366662 1.176773 0.353533 14 6 0 2.475607 0.349571 -0.270716 15 6 0 0.432726 -0.676629 1.523928 16 1 0 0.135249 1.369405 2.070030 17 1 0 0.561925 -2.517646 0.493706 18 1 0 2.230173 -1.645695 -1.152452 19 1 0 2.991428 -1.643036 0.410815 20 1 0 1.405438 2.237059 0.186662 21 1 0 2.646079 0.650687 -1.295535 22 1 0 3.383731 0.577255 0.277574 23 1 0 -0.292034 -1.040181 2.225428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370130 0.000000 3 C 2.310089 1.480483 0.000000 4 O 2.298232 2.298150 1.394498 0.000000 5 C 1.480940 2.309697 2.294024 1.393794 0.000000 6 O 3.476417 2.438274 1.191743 2.269608 3.420056 7 O 2.438034 3.475669 3.420310 2.269489 1.191715 8 H 1.065145 2.182705 3.317752 3.284106 2.219752 9 H 2.183156 1.064994 2.219908 3.284435 3.317534 10 C 2.773439 3.099839 3.359533 3.096862 2.847394 11 C 2.952010 2.234607 2.772532 3.532293 3.733935 12 C 3.142273 2.784175 3.863210 4.535051 4.301839 13 C 2.228597 2.949698 3.727312 3.525790 2.768791 14 C 2.782683 3.145890 4.301470 4.534154 3.863354 15 C 3.100215 2.775300 2.845451 3.099844 3.365092 16 H 3.377033 3.842356 3.795284 3.167686 2.968514 17 H 3.670003 2.616301 2.888319 3.934328 4.410919 18 H 3.290766 2.764974 4.015274 4.874996 4.633885 19 H 4.199307 3.815408 4.766764 5.448956 5.283319 20 H 2.611093 3.667854 4.404273 3.926305 2.882932 21 H 2.769259 3.300271 4.640171 4.879260 4.019245 22 H 3.813295 4.201605 5.279785 5.444600 4.764989 23 H 3.843798 3.378573 2.966870 3.172888 3.802706 6 7 8 9 10 6 O 0.000000 7 O 4.480090 0.000000 8 H 4.454435 2.821647 0.000000 9 H 2.823076 4.453506 2.649979 0.000000 10 C 4.221724 3.409475 3.414255 3.917590 0.000000 11 C 3.258946 4.779283 3.643742 2.462883 2.382701 12 C 4.522605 5.239212 3.395078 2.721288 2.907218 13 C 4.771568 3.257626 2.460659 3.641776 1.370737 14 C 5.238345 4.522766 2.721461 3.399201 2.503689 15 C 3.403459 4.230336 3.919115 3.413176 1.396254 16 H 4.613276 3.220898 4.034054 4.770000 1.072211 17 H 2.977713 5.529509 4.404189 2.563654 3.350126 18 H 4.610057 5.630104 3.390168 2.307256 3.820017 19 H 5.296198 6.179948 4.430890 3.695712 3.446543 20 H 5.521804 2.973803 2.562569 4.403074 2.113735 21 H 5.636815 4.611872 2.312105 3.401165 3.367569 22 H 6.175106 5.294981 3.697432 4.434737 2.947144 23 H 3.213252 4.624728 4.772304 4.032141 2.138630 11 12 13 14 15 11 C 0.000000 12 C 1.517543 0.000000 13 C 2.720549 2.558964 0.000000 14 C 2.558890 1.560274 1.517797 0.000000 15 C 1.370532 2.504713 2.382680 2.906406 0.000000 16 H 3.342153 3.978575 2.121285 3.463586 2.138452 17 H 1.074022 2.217426 3.783647 3.530928 2.113621 18 H 2.151697 1.081673 3.313604 2.195173 3.366440 19 H 2.106022 1.084992 3.254915 2.168188 2.952952 20 H 3.784036 3.530715 1.074037 2.217445 3.350228 21 H 3.317339 2.194862 2.152463 1.081659 3.822312 22 H 3.250203 2.168273 2.105649 1.084966 3.440066 23 H 2.120882 3.464493 3.342178 3.977686 1.072171 16 17 18 19 20 16 H 0.000000 17 H 4.216161 0.000000 18 H 4.885072 2.500637 0.000000 19 H 4.470521 2.583467 1.738770 0.000000 20 H 2.431724 4.838699 4.189176 4.197707 0.000000 21 H 4.260030 4.193258 2.338124 2.879594 2.500534 22 H 3.793816 4.193771 2.883952 2.258616 2.583961 23 H 2.452106 2.431257 4.258903 3.799656 4.216431 21 22 23 21 H 0.000000 22 H 1.739021 0.000000 23 H 4.887610 4.463349 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 0.345752 0.686310 1.084412 2 6 0 0.345559 -0.683816 1.087722 3 6 0 1.453304 -1.148582 0.222435 4 8 0 2.002148 -0.002597 -0.352121 5 6 0 1.457969 1.145437 0.221071 6 8 0 1.863926 -2.242396 -0.012537 7 8 0 1.873252 2.237684 -0.012854 8 1 0 -0.056528 1.327684 1.833641 9 1 0 -0.059587 -1.322290 1.837667 10 6 0 -0.814209 0.694906 -1.434791 11 6 0 -1.258780 -1.359773 -0.313222 12 6 0 -2.379759 -0.774196 0.525492 13 6 0 -1.249210 1.360754 -0.318395 14 6 0 -2.377073 0.786063 0.519079 15 6 0 -0.818386 -0.701338 -1.431646 16 1 0 -0.267353 1.219339 -2.193443 17 1 0 -1.100383 -2.418993 -0.232674 18 1 0 -2.341163 -1.159249 1.535572 19 1 0 -3.311643 -1.123469 0.093280 20 1 0 -1.086003 2.419673 -0.243497 21 1 0 -2.343282 1.178856 1.526332 22 1 0 -3.304860 1.135085 0.078007 23 1 0 -0.274797 -1.232749 -2.187730 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2366876 0.8950696 0.6725005 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6946445535 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) 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. Keep R1 ints in memory in canonical form, NReq=46074925. SCF Done: E(RHF) = -605.610365761 A.U. after 10 cycles Convg = 0.8986D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000294763 -0.000127372 -0.000332073 2 6 0.000240214 -0.000008606 0.000129773 3 6 -0.000134583 0.000180873 -0.000067817 4 8 -0.000092267 -0.000116488 0.000052751 5 6 0.000173534 -0.000018361 0.000024677 6 8 0.000034554 0.000021275 -0.000032610 7 8 -0.000049472 0.000035446 0.000048262 8 1 0.000076670 0.000004544 0.000070960 9 1 0.000022135 -0.000045666 -0.000005105 10 6 -0.000140730 0.000070186 0.000020021 11 6 -0.000146737 0.000041871 -0.000070706 12 6 0.000029893 0.000015202 -0.000027646 13 6 0.000232643 0.000040997 0.000127442 14 6 -0.000094834 -0.000067274 -0.000027928 15 6 0.000168325 -0.000063815 0.000070126 16 1 0.000007670 -0.000000762 -0.000012797 17 1 0.000023131 0.000000097 0.000027325 18 1 0.000014727 0.000011697 -0.000009081 19 1 -0.000017020 -0.000004268 0.000025642 20 1 -0.000021737 -0.000002703 0.000001354 21 1 -0.000036618 0.000028227 -0.000017003 22 1 0.000004829 -0.000005271 -0.000013619 23 1 0.000000437 0.000010172 0.000018051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000332073 RMS 0.000093799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000125524 RMS 0.000040555 Search for a saddle point. Step number 24 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 14 15 17 18 19 20 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.06688 0.00084 0.00981 0.01505 0.01564 Eigenvalues --- 0.01781 0.02023 0.02240 0.02491 0.02517 Eigenvalues --- 0.03310 0.03658 0.03915 0.04037 0.04480 Eigenvalues --- 0.05429 0.05563 0.06183 0.06726 0.07061 Eigenvalues --- 0.09026 0.09241 0.09510 0.09951 0.11757 Eigenvalues --- 0.12004 0.13757 0.14038 0.14720 0.14763 Eigenvalues --- 0.14773 0.15490 0.15761 0.17188 0.19988 Eigenvalues --- 0.21354 0.22555 0.25092 0.26607 0.28346 Eigenvalues --- 0.28919 0.30761 0.31610 0.32551 0.34924 Eigenvalues --- 0.35431 0.35726 0.35909 0.36670 0.36729 Eigenvalues --- 0.36842 0.37438 0.37519 0.37638 0.37910 Eigenvalues --- 0.38942 0.43773 0.46988 0.47995 0.54019 Eigenvalues --- 0.55208 0.93534 1.05096 Eigenvectors required to have negative eigenvalues: R7 R4 D3 D31 D41 1 0.57051 0.51941 -0.17401 0.15111 0.14727 D14 R1 D43 D8 D9 1 -0.14541 -0.12767 0.12477 0.12087 0.11998 RFO step: Lambda0=2.984703828D-08 Lambda=-4.54217992D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00684578 RMS(Int)= 0.00002132 Iteration 2 RMS(Cart)= 0.00002693 RMS(Int)= 0.00000410 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000410 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58917 -0.00007 0.00000 0.00029 0.00029 2.58946 R2 2.79857 0.00006 0.00000 -0.00005 -0.00005 2.79852 R3 2.01283 0.00000 0.00000 -0.00007 -0.00007 2.01276 R4 4.21144 0.00003 0.00000 0.00622 0.00622 4.21766 R5 2.79771 0.00007 0.00000 0.00081 0.00081 2.79852 R6 2.01255 0.00004 0.00000 0.00038 0.00038 2.01293 R7 4.22279 -0.00002 0.00000 -0.01088 -0.01088 4.21192 R8 2.63522 -0.00007 0.00000 -0.00067 -0.00067 2.63455 R9 2.25207 -0.00004 0.00000 -0.00024 -0.00024 2.25183 R10 2.63389 0.00005 0.00000 -0.00003 -0.00003 2.63386 R11 2.25202 0.00005 0.00000 -0.00027 -0.00027 2.25174 R12 5.38079 0.00007 0.00000 0.00308 0.00308 5.38387 R13 2.59032 0.00000 0.00000 -0.00033 -0.00033 2.58999 R14 2.63854 0.00001 0.00000 -0.00077 -0.00077 2.63777 R15 2.02619 -0.00001 0.00000 -0.00007 -0.00007 2.02612 R16 2.86774 0.00002 0.00000 0.00059 0.00059 2.86833 R17 2.58993 -0.00002 0.00000 0.00112 0.00112 2.59105 R18 2.02961 -0.00001 0.00000 0.00001 0.00001 2.02962 R19 2.94849 -0.00002 0.00000 -0.00046 -0.00046 2.94803 R20 2.04407 0.00000 0.00000 0.00000 0.00000 2.04407 R21 2.05034 0.00000 0.00000 0.00002 0.00002 2.05036 R22 2.86822 -0.00005 0.00000 -0.00044 -0.00044 2.86778 R23 2.02964 0.00000 0.00000 -0.00009 -0.00009 2.02955 R24 2.04404 0.00002 0.00000 0.00013 0.00013 2.04417 R25 2.05029 0.00000 0.00000 0.00001 0.00001 2.05030 R26 2.02611 0.00001 0.00000 0.00013 0.00013 2.02624 A1 1.88761 0.00004 0.00000 0.00081 0.00080 1.88841 A2 2.21479 -0.00002 0.00000 0.00087 0.00086 2.21565 A3 2.10253 0.00002 0.00000 0.00137 0.00136 2.10389 A4 1.88853 -0.00008 0.00000 -0.00152 -0.00152 1.88701 A5 2.21588 0.00004 0.00000 0.00016 0.00015 2.21603 A6 2.10366 0.00002 0.00000 -0.00054 -0.00055 2.10312 A7 1.85179 0.00011 0.00000 0.00126 0.00126 1.85305 A8 2.29318 -0.00009 0.00000 -0.00101 -0.00101 2.29217 A9 2.13817 -0.00002 0.00000 -0.00024 -0.00024 2.13792 A10 1.93241 -0.00008 0.00000 -0.00055 -0.00055 1.93186 A11 1.85210 0.00001 0.00000 0.00032 0.00032 1.85242 A12 2.29200 0.00002 0.00000 0.00099 0.00099 2.29299 A13 1.25630 0.00004 0.00000 0.00143 0.00142 1.25772 A14 2.13903 -0.00003 0.00000 -0.00131 -0.00131 2.13772 A15 1.51284 0.00009 0.00000 -0.00014 -0.00014 1.51270 A16 1.88488 -0.00006 0.00000 -0.00109 -0.00108 1.88380 A17 1.26898 -0.00006 0.00000 -0.00280 -0.00279 1.26619 A18 1.73078 0.00001 0.00000 0.00297 0.00296 1.73374 A19 1.49782 0.00007 0.00000 0.00154 0.00154 1.49936 A20 2.07484 0.00000 0.00000 -0.00004 -0.00004 2.07480 A21 2.09501 0.00001 0.00000 0.00017 0.00017 2.09519 A22 2.08545 0.00000 0.00000 0.00029 0.00029 2.08574 A23 2.09786 0.00001 0.00000 0.00085 0.00084 2.09870 A24 2.03537 0.00000 0.00000 -0.00087 -0.00087 2.03451 A25 2.08015 -0.00001 0.00000 -0.00072 -0.00072 2.07943 A26 1.96311 -0.00001 0.00000 -0.00043 -0.00045 1.96266 A27 1.93091 0.00001 0.00000 -0.00037 -0.00037 1.93054 A28 1.86509 -0.00001 0.00000 0.00096 0.00097 1.86606 A29 1.93880 0.00000 0.00000 -0.00041 -0.00040 1.93839 A30 1.89838 0.00001 0.00000 0.00035 0.00035 1.89873 A31 1.86298 0.00001 0.00000 0.00000 -0.00001 1.86297 A32 2.09588 0.00003 0.00000 -0.00057 -0.00058 2.09529 A33 2.08001 -0.00003 0.00000 0.00020 0.00020 2.08022 A34 2.03504 0.00002 0.00000 0.00091 0.00092 2.03596 A35 1.96295 0.00001 0.00000 0.00052 0.00051 1.96345 A36 1.93838 0.00002 0.00000 0.00041 0.00042 1.93880 A37 1.89852 -0.00001 0.00000 -0.00047 -0.00046 1.89805 A38 1.93168 -0.00003 0.00000 -0.00010 -0.00009 1.93159 A39 1.86432 0.00000 0.00000 -0.00074 -0.00073 1.86359 A40 1.86342 0.00000 0.00000 0.00030 0.00030 1.86372 A41 2.07512 -0.00002 0.00000 0.00018 0.00017 2.07529 A42 2.08579 0.00000 0.00000 -0.00005 -0.00005 2.08574 A43 2.09471 0.00001 0.00000 -0.00025 -0.00024 2.09446 D1 -0.00424 0.00012 0.00000 0.00473 0.00473 0.00049 D2 2.72637 0.00005 0.00000 -0.00042 -0.00042 2.72594 D3 -2.72650 0.00001 0.00000 -0.00335 -0.00336 -2.72986 D4 0.00410 -0.00006 0.00000 -0.00850 -0.00851 -0.00440 D5 0.09099 -0.00010 0.00000 -0.00496 -0.00496 0.08603 D6 -3.06154 -0.00004 0.00000 -0.00520 -0.00520 -3.06674 D7 1.50373 0.00001 0.00000 -0.00474 -0.00475 1.49898 D8 2.84521 -0.00001 0.00000 0.00238 0.00238 2.84759 D9 -0.30732 0.00005 0.00000 0.00214 0.00214 -0.30518 D10 -2.02524 0.00010 0.00000 0.00259 0.00259 -2.02264 D11 -0.08398 -0.00011 0.00000 -0.00284 -0.00284 -0.08682 D12 3.06783 -0.00005 0.00000 -0.00309 -0.00308 3.06474 D13 -2.84589 -0.00005 0.00000 0.00170 0.00170 -2.84420 D14 0.30591 0.00001 0.00000 0.00146 0.00145 0.30736 D15 0.14530 0.00004 0.00000 -0.00039 -0.00038 0.14491 D16 -3.00538 -0.00001 0.00000 -0.00018 -0.00018 -3.00556 D17 -0.14782 0.00004 0.00000 0.00326 0.00326 -0.14456 D18 3.00352 -0.00001 0.00000 0.00346 0.00346 3.00698 D19 -1.37244 -0.00003 0.00000 0.00186 0.00186 -1.37058 D20 0.76580 0.00001 0.00000 0.00574 0.00574 0.77154 D21 -1.28541 0.00001 0.00000 0.00663 0.00664 -1.27877 D22 2.91703 0.00001 0.00000 0.00610 0.00609 2.92313 D23 2.65315 -0.00002 0.00000 0.00590 0.00590 2.65904 D24 0.60194 -0.00001 0.00000 0.00679 0.00679 0.60873 D25 -1.47881 -0.00002 0.00000 0.00625 0.00625 -1.47256 D26 -1.47935 -0.00003 0.00000 0.00430 0.00430 -1.47505 D27 2.75262 -0.00002 0.00000 0.00519 0.00520 2.75782 D28 0.67188 -0.00003 0.00000 0.00466 0.00465 0.67653 D29 -2.19226 0.00009 0.00000 -0.00039 -0.00038 -2.19265 D30 1.36188 0.00003 0.00000 -0.00206 -0.00206 1.35982 D31 -0.60264 0.00007 0.00000 0.00160 0.00161 -0.60103 D32 2.95150 0.00001 0.00000 -0.00007 -0.00007 2.95143 D33 2.79166 0.00005 0.00000 -0.00032 -0.00031 2.79135 D34 0.06262 -0.00001 0.00000 -0.00199 -0.00199 0.06063 D35 1.31450 -0.00013 0.00000 -0.00705 -0.00705 1.30745 D36 -1.57717 -0.00008 0.00000 -0.00646 -0.00646 -1.58363 D37 0.00140 -0.00006 0.00000 -0.00542 -0.00542 -0.00402 D38 -2.89027 -0.00001 0.00000 -0.00483 -0.00483 -2.89510 D39 2.89169 -0.00004 0.00000 -0.00353 -0.00353 2.88816 D40 0.00002 0.00001 0.00000 -0.00294 -0.00294 -0.00292 D41 -0.56002 0.00001 0.00000 0.00835 0.00835 -0.55167 D42 -2.73953 0.00001 0.00000 0.00950 0.00950 -2.73003 D43 1.52201 0.00000 0.00000 0.00915 0.00915 1.53116 D44 2.97727 0.00001 0.00000 0.01054 0.01054 2.98781 D45 0.79777 0.00001 0.00000 0.01169 0.01169 0.80946 D46 -1.22388 0.00001 0.00000 0.01134 0.01134 -1.21254 D47 0.59777 0.00001 0.00000 0.00054 0.00054 0.59831 D48 -2.79505 -0.00003 0.00000 -0.00003 -0.00003 -2.79508 D49 -2.94957 0.00001 0.00000 -0.00173 -0.00173 -2.95130 D50 -0.05921 -0.00004 0.00000 -0.00229 -0.00229 -0.06150 D51 -0.00552 0.00000 0.00000 -0.01110 -0.01110 -0.01661 D52 -2.18127 0.00001 0.00000 -0.01168 -0.01168 -2.19294 D53 2.05604 0.00000 0.00000 -0.01200 -0.01200 2.04404 D54 2.16965 0.00001 0.00000 -0.01223 -0.01223 2.15742 D55 -0.00610 0.00002 0.00000 -0.01281 -0.01281 -0.01891 D56 -2.05197 0.00001 0.00000 -0.01313 -0.01313 -2.06511 D57 -2.06804 0.00001 0.00000 -0.01226 -0.01226 -2.08029 D58 2.03940 0.00003 0.00000 -0.01284 -0.01284 2.02656 D59 -0.00648 0.00001 0.00000 -0.01316 -0.01316 -0.01964 D60 0.56941 -0.00004 0.00000 0.00736 0.00736 0.57677 D61 2.74883 -0.00002 0.00000 0.00822 0.00822 2.75705 D62 -1.51221 -0.00003 0.00000 0.00811 0.00811 -1.50410 D63 -2.97446 0.00001 0.00000 0.00884 0.00884 -2.96562 D64 -0.79503 0.00002 0.00000 0.00970 0.00970 -0.78534 D65 1.22711 0.00002 0.00000 0.00959 0.00959 1.23670 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.028947 0.001800 NO RMS Displacement 0.006844 0.001200 NO Predicted change in Energy=-2.273738D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.120938 0.649024 -1.223453 2 6 0 -0.364548 -0.696147 -1.129411 3 6 0 -1.645064 -0.883017 -0.409367 4 8 0 -2.051435 0.387398 -0.003732 5 6 0 -1.236473 1.368098 -0.566475 6 8 0 -2.273889 -1.865011 -0.163968 7 8 0 -1.475155 2.531492 -0.469603 8 1 0 0.489238 1.140235 -1.945153 9 1 0 0.014850 -1.461862 -1.765323 10 6 0 0.674157 0.694770 1.436787 11 6 0 0.894849 -1.496326 0.526308 12 6 0 2.200096 -1.180540 -0.181144 13 6 0 1.364700 1.177875 0.355951 14 6 0 2.475537 0.352583 -0.266898 15 6 0 0.435173 -0.677604 1.525494 16 1 0 0.131595 1.367335 2.071484 17 1 0 0.566624 -2.518497 0.495136 18 1 0 2.220813 -1.634710 -1.162633 19 1 0 2.992459 -1.646239 0.395497 20 1 0 1.400375 2.238132 0.188497 21 1 0 2.652278 0.659642 -1.288960 22 1 0 3.380562 0.575919 0.288275 23 1 0 -0.286291 -1.043579 2.229233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370282 0.000000 3 C 2.309296 1.480914 0.000000 4 O 2.298475 2.299307 1.394142 0.000000 5 C 1.480914 2.310467 2.293284 1.393778 0.000000 6 O 3.475353 2.438013 1.191618 2.269032 3.419245 7 O 2.438418 3.476557 3.419265 2.268540 1.191570 8 H 1.065107 2.183273 3.317745 3.284950 2.220530 9 H 2.183552 1.065197 2.220133 3.285194 3.318391 10 C 2.776895 3.098215 3.358048 3.098133 2.849023 11 C 2.948900 2.228850 2.775390 3.536941 3.733850 12 C 3.133833 2.776913 3.863400 4.534912 4.295817 13 C 2.231888 2.951027 3.727153 3.524799 2.766434 14 C 2.782904 3.147991 4.304226 4.534749 3.860056 15 C 3.102565 2.772800 2.848380 3.107408 3.369811 16 H 3.381768 3.840553 3.791467 3.167400 2.971605 17 H 3.668717 2.612891 2.895598 3.943011 4.414046 18 H 3.271534 2.750654 4.009671 4.866629 4.617910 19 H 4.193145 3.807560 4.768326 5.453066 5.281617 20 H 2.614050 3.669036 4.401557 3.921372 2.877482 21 H 2.774010 3.311323 4.649799 4.883733 4.018243 22 H 3.814599 4.201646 5.279404 5.443106 4.761843 23 H 3.848803 3.377473 2.972247 3.185837 3.812481 6 7 8 9 10 6 O 0.000000 7 O 4.478909 0.000000 8 H 4.454098 2.823417 0.000000 9 H 2.822267 4.454871 2.651093 0.000000 10 C 4.219701 3.409899 3.416160 3.916536 0.000000 11 C 3.263941 4.778293 3.636495 2.455027 2.382978 12 C 4.526073 5.231622 3.380054 2.713682 2.909120 13 C 4.771667 3.252476 2.462302 3.645561 1.370564 14 C 5.242649 4.516271 2.717043 3.404772 2.502919 15 C 3.406353 4.234155 3.918271 3.408989 1.395849 16 H 4.607783 3.223978 4.038918 4.768551 1.072174 17 H 2.988308 5.531906 4.398559 2.555506 3.350128 18 H 4.610068 5.612283 3.363185 2.293335 3.817802 19 H 5.300499 6.177492 4.416922 3.683652 3.455305 20 H 5.519078 2.964427 2.566712 4.407612 2.113666 21 H 5.648593 4.605527 2.310910 3.418147 3.368070 22 H 6.175393 5.289294 3.696810 4.438224 2.942419 23 H 3.217563 4.634463 4.774514 4.027669 2.138291 11 12 13 14 15 11 C 0.000000 12 C 1.517853 0.000000 13 C 2.720503 2.559000 0.000000 14 C 2.558557 1.560028 1.517566 0.000000 15 C 1.371124 2.506094 2.382153 2.904658 0.000000 16 H 3.342257 3.980540 2.121202 3.462920 2.138233 17 H 1.074028 2.217141 3.784107 3.530970 2.113718 18 H 2.151709 1.081675 3.309028 2.194667 3.366094 19 H 2.107024 1.085002 3.259875 2.168240 2.958861 20 H 3.783629 3.530369 1.073991 2.217803 3.349730 21 H 3.321439 2.194993 2.152245 1.081728 3.824256 22 H 3.244939 2.167718 2.104906 1.084972 3.431813 23 H 2.121326 3.465659 3.342127 3.975881 1.072239 16 17 18 19 20 16 H 0.000000 17 H 4.215900 0.000000 18 H 4.882277 2.503122 0.000000 19 H 4.480525 2.579813 1.738775 0.000000 20 H 2.431817 4.838873 4.183011 4.203085 0.000000 21 H 4.259961 4.199229 2.337985 2.875797 2.498354 22 H 3.789718 4.187654 2.887392 2.258342 2.587286 23 H 2.451941 2.431037 4.259080 3.804732 4.216523 21 22 23 21 H 0.000000 22 H 1.739275 0.000000 23 H 4.890177 4.453751 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 0.343368 0.683442 1.086012 2 6 0 0.345340 -0.686838 1.084208 3 6 0 1.457835 -1.144614 0.220552 4 8 0 2.004188 0.003976 -0.350300 5 6 0 1.453603 1.148664 0.223427 6 8 0 1.873212 -2.236340 -0.015137 7 8 0 1.864046 2.242557 -0.010609 8 1 0 -0.064885 1.322087 1.834287 9 1 0 -0.057693 -1.328995 1.832435 10 6 0 -0.814811 0.688788 -1.437822 11 6 0 -1.257838 -1.362563 -0.308985 12 6 0 -2.375042 -0.774680 0.533706 13 6 0 -1.250105 1.357890 -0.323700 14 6 0 -2.378280 0.785225 0.514323 15 6 0 -0.821055 -0.707032 -1.431251 16 1 0 -0.267820 1.210800 -2.197994 17 1 0 -1.101704 -2.422098 -0.228093 18 1 0 -2.326169 -1.150749 1.546724 19 1 0 -3.309252 -1.131343 0.112670 20 1 0 -1.085486 2.416693 -0.250952 21 1 0 -2.350096 1.186941 1.518297 22 1 0 -3.305594 1.126518 0.066247 23 1 0 -0.280969 -1.241086 -2.188080 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2367458 0.8950140 0.6726586 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.7185579115 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=46074925. SCF Done: E(RHF) = -605.610360561 A.U. after 11 cycles Convg = 0.8072D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000130515 0.000055633 0.000240373 2 6 -0.000162534 0.000196875 -0.000043471 3 6 -0.000198144 -0.000125745 0.000013805 4 8 0.000241718 -0.000388850 -0.000021050 5 6 0.000048839 -0.000157852 -0.000142817 6 8 -0.000049463 -0.000207034 0.000050896 7 8 0.000049883 0.000454566 -0.000104524 8 1 -0.000094862 0.000015521 -0.000003889 9 1 -0.000181255 0.000132122 -0.000028891 10 6 -0.000047213 0.000238605 0.000054163 11 6 -0.000142021 0.000206229 0.000067604 12 6 0.000028971 -0.000034324 0.000056320 13 6 0.000057874 -0.000036614 -0.000107448 14 6 0.000140040 0.000073302 0.000070135 15 6 0.000104824 -0.000345570 -0.000085010 16 1 0.000002258 -0.000000459 0.000017012 17 1 -0.000024745 -0.000012113 -0.000028283 18 1 0.000073702 -0.000075757 0.000032816 19 1 -0.000042645 0.000046304 0.000039266 20 1 0.000002028 -0.000003543 -0.000022580 21 1 -0.000015916 -0.000051612 0.000049778 22 1 0.000066711 0.000037785 -0.000060350 23 1 0.000011435 -0.000017468 -0.000043856 ------------------------------------------------------------------- Cartesian Forces: Max 0.000454566 RMS 0.000128655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000425327 RMS 0.000102181 Search for a saddle point. Step number 25 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 14 15 17 18 19 20 21 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.06613 0.00102 0.00948 0.01520 0.01566 Eigenvalues --- 0.01757 0.01994 0.02245 0.02466 0.02581 Eigenvalues --- 0.03375 0.03675 0.03884 0.04051 0.04491 Eigenvalues --- 0.05436 0.05576 0.06184 0.06698 0.07051 Eigenvalues --- 0.09019 0.09216 0.09501 0.09952 0.11764 Eigenvalues --- 0.12032 0.13779 0.13981 0.14709 0.14748 Eigenvalues --- 0.14764 0.15496 0.15774 0.17198 0.19988 Eigenvalues --- 0.21281 0.22581 0.25074 0.26580 0.28371 Eigenvalues --- 0.28930 0.30732 0.31617 0.32543 0.34924 Eigenvalues --- 0.35432 0.35730 0.35910 0.36698 0.36729 Eigenvalues --- 0.36847 0.37438 0.37520 0.37639 0.37913 Eigenvalues --- 0.38860 0.43795 0.47031 0.47992 0.54025 Eigenvalues --- 0.55220 0.93515 1.05099 Eigenvectors required to have negative eigenvalues: R7 R4 D3 D31 D41 1 0.57225 0.51997 -0.17355 0.14925 0.14900 D14 R1 D43 D8 D9 1 -0.14033 -0.12691 0.12674 0.12026 0.11872 RFO step: Lambda0=1.224720166D-08 Lambda=-1.23100561D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00650281 RMS(Int)= 0.00001887 Iteration 2 RMS(Cart)= 0.00002391 RMS(Int)= 0.00000373 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000373 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58946 0.00004 0.00000 -0.00025 -0.00024 2.58922 R2 2.79852 -0.00027 0.00000 0.00009 0.00009 2.79861 R3 2.01276 -0.00004 0.00000 0.00004 0.00004 2.01281 R4 4.21766 0.00017 0.00000 -0.00430 -0.00430 4.21335 R5 2.79852 -0.00001 0.00000 -0.00063 -0.00063 2.79789 R6 2.01293 -0.00014 0.00000 -0.00026 -0.00026 2.01268 R7 4.21192 0.00012 0.00000 0.00784 0.00784 4.21976 R8 2.63455 -0.00007 0.00000 0.00043 0.00043 2.63498 R9 2.25183 0.00021 0.00000 0.00017 0.00017 2.25201 R10 2.63386 0.00036 0.00000 0.00001 0.00001 2.63387 R11 2.25174 0.00043 0.00000 0.00018 0.00018 2.25192 R12 5.38387 -0.00011 0.00000 -0.00230 -0.00231 5.38156 R13 2.58999 0.00018 0.00000 0.00026 0.00026 2.59025 R14 2.63777 0.00016 0.00000 0.00052 0.00052 2.63830 R15 2.02612 0.00001 0.00000 0.00005 0.00005 2.02616 R16 2.86833 0.00002 0.00000 -0.00041 -0.00041 2.86792 R17 2.59105 -0.00021 0.00000 -0.00084 -0.00084 2.59021 R18 2.02962 0.00002 0.00000 -0.00003 -0.00003 2.02959 R19 2.94803 0.00003 0.00000 0.00029 0.00029 2.94832 R20 2.04407 0.00000 0.00000 0.00000 0.00000 2.04407 R21 2.05036 -0.00003 0.00000 -0.00001 -0.00001 2.05034 R22 2.86778 0.00006 0.00000 0.00033 0.00033 2.86811 R23 2.02955 0.00000 0.00000 0.00007 0.00007 2.02962 R24 2.04417 -0.00006 0.00000 -0.00009 -0.00009 2.04408 R25 2.05030 0.00003 0.00000 -0.00001 -0.00001 2.05029 R26 2.02624 -0.00003 0.00000 -0.00009 -0.00009 2.02614 A1 1.88841 -0.00008 0.00000 -0.00058 -0.00058 1.88783 A2 2.21565 0.00006 0.00000 -0.00061 -0.00062 2.21503 A3 2.10389 -0.00004 0.00000 -0.00107 -0.00108 2.10281 A4 1.88701 0.00029 0.00000 0.00109 0.00109 1.88809 A5 2.21603 -0.00012 0.00000 -0.00017 -0.00018 2.21585 A6 2.10312 -0.00017 0.00000 0.00042 0.00042 2.10354 A7 1.85305 -0.00031 0.00000 -0.00087 -0.00087 1.85218 A8 2.29217 0.00009 0.00000 0.00068 0.00068 2.29285 A9 2.13792 0.00022 0.00000 0.00019 0.00019 2.13811 A10 1.93186 0.00019 0.00000 0.00039 0.00039 1.93226 A11 1.85242 -0.00010 0.00000 -0.00022 -0.00022 1.85219 A12 2.29299 -0.00005 0.00000 -0.00066 -0.00066 2.29233 A13 1.25772 -0.00006 0.00000 -0.00108 -0.00109 1.25663 A14 2.13772 0.00015 0.00000 0.00089 0.00089 2.13861 A15 1.51270 -0.00002 0.00000 0.00098 0.00098 1.51368 A16 1.88380 -0.00001 0.00000 0.00006 0.00006 1.88386 A17 1.26619 0.00020 0.00000 0.00278 0.00278 1.26897 A18 1.73374 -0.00010 0.00000 -0.00313 -0.00314 1.73061 A19 1.49936 -0.00010 0.00000 -0.00062 -0.00061 1.49875 A20 2.07480 -0.00007 0.00000 0.00014 0.00014 2.07495 A21 2.09519 0.00005 0.00000 -0.00028 -0.00028 2.09491 A22 2.08574 0.00002 0.00000 -0.00008 -0.00008 2.08566 A23 2.09870 -0.00003 0.00000 -0.00088 -0.00089 2.09781 A24 2.03451 0.00000 0.00000 0.00071 0.00071 2.03522 A25 2.07943 0.00000 0.00000 0.00053 0.00054 2.07997 A26 1.96266 0.00005 0.00000 0.00041 0.00039 1.96305 A27 1.93054 -0.00001 0.00000 0.00040 0.00041 1.93095 A28 1.86606 -0.00003 0.00000 -0.00089 -0.00089 1.86517 A29 1.93839 -0.00002 0.00000 0.00020 0.00020 1.93860 A30 1.89873 0.00001 0.00000 -0.00028 -0.00028 1.89845 A31 1.86297 -0.00001 0.00000 0.00009 0.00009 1.86306 A32 2.09529 -0.00006 0.00000 0.00080 0.00079 2.09608 A33 2.08022 0.00005 0.00000 -0.00025 -0.00025 2.07997 A34 2.03596 -0.00002 0.00000 -0.00079 -0.00079 2.03517 A35 1.96345 -0.00004 0.00000 -0.00038 -0.00039 1.96306 A36 1.93880 -0.00004 0.00000 -0.00028 -0.00027 1.93852 A37 1.89805 0.00006 0.00000 0.00029 0.00029 1.89834 A38 1.93159 0.00005 0.00000 -0.00001 -0.00001 1.93158 A39 1.86359 0.00001 0.00000 0.00072 0.00073 1.86432 A40 1.86372 -0.00003 0.00000 -0.00029 -0.00029 1.86342 A41 2.07529 0.00005 0.00000 -0.00020 -0.00021 2.07508 A42 2.08574 -0.00001 0.00000 0.00003 0.00003 2.08578 A43 2.09446 -0.00004 0.00000 0.00032 0.00032 2.09478 D1 0.00049 -0.00012 0.00000 -0.00295 -0.00295 -0.00246 D2 2.72594 -0.00014 0.00000 0.00064 0.00064 2.72658 D3 -2.72986 0.00004 0.00000 0.00318 0.00317 -2.72668 D4 -0.00440 0.00002 0.00000 0.00676 0.00676 0.00236 D5 0.08603 0.00012 0.00000 0.00308 0.00308 0.08911 D6 -3.06674 0.00006 0.00000 0.00318 0.00317 -3.06357 D7 1.49898 0.00011 0.00000 0.00388 0.00388 1.50286 D8 2.84759 0.00000 0.00000 -0.00246 -0.00246 2.84513 D9 -0.30518 -0.00006 0.00000 -0.00237 -0.00237 -0.30755 D10 -2.02264 0.00000 0.00000 -0.00166 -0.00166 -2.02431 D11 -0.08682 0.00007 0.00000 0.00179 0.00179 -0.08503 D12 3.06474 0.00004 0.00000 0.00199 0.00199 3.06673 D13 -2.84420 0.00008 0.00000 -0.00134 -0.00134 -2.84554 D14 0.30736 0.00005 0.00000 -0.00114 -0.00114 0.30622 D15 0.14491 0.00001 0.00000 0.00021 0.00021 0.14513 D16 -3.00556 0.00003 0.00000 0.00004 0.00004 -3.00551 D17 -0.14456 -0.00011 0.00000 -0.00201 -0.00201 -0.14657 D18 3.00698 -0.00005 0.00000 -0.00209 -0.00209 3.00489 D19 -1.37058 -0.00005 0.00000 -0.00123 -0.00123 -1.37181 D20 0.77154 -0.00002 0.00000 -0.00537 -0.00537 0.76617 D21 -1.27877 0.00003 0.00000 -0.00642 -0.00642 -1.28519 D22 2.92313 0.00002 0.00000 -0.00622 -0.00622 2.91691 D23 2.65904 -0.00011 0.00000 -0.00578 -0.00578 2.65326 D24 0.60873 -0.00006 0.00000 -0.00683 -0.00683 0.60190 D25 -1.47256 -0.00007 0.00000 -0.00663 -0.00663 -1.47919 D26 -1.47505 0.00004 0.00000 -0.00449 -0.00449 -1.47954 D27 2.75782 0.00009 0.00000 -0.00554 -0.00554 2.75228 D28 0.67653 0.00008 0.00000 -0.00534 -0.00534 0.67119 D29 -2.19265 -0.00011 0.00000 0.00146 0.00147 -2.19118 D30 1.35982 -0.00004 0.00000 0.00232 0.00233 1.36214 D31 -0.60103 -0.00009 0.00000 -0.00077 -0.00076 -0.60180 D32 2.95143 -0.00002 0.00000 0.00009 0.00009 2.95152 D33 2.79135 -0.00009 0.00000 0.00019 0.00019 2.79154 D34 0.06063 -0.00002 0.00000 0.00105 0.00105 0.06168 D35 1.30745 0.00016 0.00000 0.00615 0.00615 1.31360 D36 -1.58363 0.00016 0.00000 0.00547 0.00547 -1.57816 D37 -0.00402 -0.00001 0.00000 0.00463 0.00463 0.00061 D38 -2.89510 -0.00001 0.00000 0.00394 0.00394 -2.89115 D39 2.88816 0.00000 0.00000 0.00365 0.00365 2.89181 D40 -0.00292 0.00000 0.00000 0.00296 0.00296 0.00005 D41 -0.55167 -0.00012 0.00000 -0.00829 -0.00830 -0.55997 D42 -2.73003 -0.00013 0.00000 -0.00917 -0.00917 -2.73919 D43 1.53116 -0.00010 0.00000 -0.00898 -0.00898 1.52218 D44 2.98781 -0.00002 0.00000 -0.00939 -0.00939 2.97842 D45 0.80946 -0.00003 0.00000 -0.01027 -0.01027 0.79919 D46 -1.21254 0.00000 0.00000 -0.01008 -0.01008 -1.22262 D47 0.59831 0.00011 0.00000 -0.00020 -0.00021 0.59810 D48 -2.79508 0.00011 0.00000 0.00044 0.00044 -2.79464 D49 -2.95130 0.00000 0.00000 0.00095 0.00095 -2.95035 D50 -0.06150 0.00001 0.00000 0.00159 0.00159 -0.05991 D51 -0.01661 0.00001 0.00000 0.01114 0.01114 -0.00548 D52 -2.19294 0.00001 0.00000 0.01165 0.01165 -2.18129 D53 2.04404 0.00003 0.00000 0.01199 0.01199 2.05604 D54 2.15742 0.00002 0.00000 0.01213 0.01212 2.16954 D55 -0.01891 0.00002 0.00000 0.01264 0.01264 -0.00627 D56 -2.06511 0.00004 0.00000 0.01298 0.01298 -2.05213 D57 -2.08029 0.00001 0.00000 0.01218 0.01218 -2.06812 D58 2.02656 0.00001 0.00000 0.01269 0.01270 2.03926 D59 -0.01964 0.00003 0.00000 0.01304 0.01304 -0.00660 D60 0.57677 0.00007 0.00000 -0.00779 -0.00779 0.56898 D61 2.75705 0.00002 0.00000 -0.00845 -0.00845 2.74860 D62 -1.50410 0.00001 0.00000 -0.00839 -0.00839 -1.51249 D63 -2.96562 0.00002 0.00000 -0.00852 -0.00851 -2.97413 D64 -0.78534 -0.00004 0.00000 -0.00917 -0.00917 -0.79451 D65 1.23670 -0.00004 0.00000 -0.00912 -0.00911 1.22758 Item Value Threshold Converged? Maximum Force 0.000425 0.000450 YES RMS Force 0.000102 0.000300 YES Maximum Displacement 0.026856 0.001800 NO RMS Displacement 0.006505 0.001200 NO Predicted change in Energy=-6.169784D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.122095 0.654015 -1.220844 2 6 0 -0.363963 -0.691799 -1.133620 3 6 0 -1.642417 -0.885592 -0.412430 4 8 0 -2.050951 0.382505 -0.000971 5 6 0 -1.239629 1.367645 -0.561226 6 8 0 -2.268436 -1.870165 -0.169757 7 8 0 -1.481414 2.530246 -0.461386 8 1 0 0.484117 1.149537 -1.942971 9 1 0 0.017546 -1.453717 -1.772594 10 6 0 0.676165 0.695593 1.435784 11 6 0 0.893238 -1.496352 0.527232 12 6 0 2.201484 -1.183274 -0.175401 13 6 0 1.366868 1.177054 0.354142 14 6 0 2.475246 0.349734 -0.270817 15 6 0 0.432814 -0.676304 1.524376 16 1 0 0.135929 1.369724 2.070847 17 1 0 0.561857 -2.517434 0.494306 18 1 0 2.228975 -1.644872 -1.153252 19 1 0 2.990990 -1.643213 0.409709 20 1 0 1.405599 2.237348 0.187385 21 1 0 2.645414 0.651315 -1.295574 22 1 0 3.383652 0.576868 0.277238 23 1 0 -0.291478 -1.039894 2.226368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370154 0.000000 3 C 2.309827 1.480580 0.000000 4 O 2.298323 2.298467 1.394370 0.000000 5 C 1.480962 2.309921 2.293787 1.393782 0.000000 6 O 3.476068 2.438154 1.191710 2.269430 3.419811 7 O 2.438189 3.475941 3.419981 2.269173 1.191667 8 H 1.065131 2.182844 3.317598 3.284246 2.219931 9 H 2.183223 1.065062 2.219975 3.284667 3.317829 10 C 2.774279 3.099767 3.360338 3.098298 2.847801 11 C 2.951397 2.233000 2.772281 3.532329 3.733141 12 C 3.141274 2.782310 3.862691 4.534898 4.300850 13 C 2.229611 2.949885 3.727995 3.526883 2.769125 14 C 2.782323 3.144889 4.301307 4.534352 3.862743 15 C 3.100630 2.774894 2.846332 3.101105 3.365194 16 H 3.378467 3.842964 3.796792 3.170090 2.969843 17 H 3.669825 2.615383 2.888581 3.934680 4.410594 18 H 3.288918 2.762618 4.014100 4.873989 4.632167 19 H 4.198482 3.813497 4.766378 5.449161 5.282624 20 H 2.612260 3.668283 4.404877 3.927296 2.883407 21 H 2.768519 3.299475 4.639777 4.878944 4.018203 22 H 3.813196 4.200554 5.279755 5.445189 4.764775 23 H 3.844644 3.378749 2.968519 3.174902 3.803408 6 7 8 9 10 6 O 0.000000 7 O 4.479740 0.000000 8 H 4.454148 2.822191 0.000000 9 H 2.822805 4.454000 2.650217 0.000000 10 C 4.222742 3.408864 3.414518 3.917526 0.000000 11 C 3.259097 4.778057 3.642802 2.461271 2.382689 12 C 4.522393 5.237916 3.393473 2.719146 2.907346 13 C 4.772363 3.257134 2.461044 3.642065 1.370703 14 C 5.238386 4.521737 2.720363 3.398244 2.503757 15 C 3.404724 4.229596 3.919033 3.412746 1.396126 16 H 4.614993 3.220995 4.034904 4.770522 1.072200 17 H 2.978337 5.528777 4.403753 2.562539 3.350073 18 H 4.609200 5.628257 3.387758 2.304462 3.819961 19 H 5.296116 6.178913 4.429330 3.693200 3.446920 20 H 5.522477 2.973472 2.563372 4.403655 2.113667 21 H 5.636599 4.610527 2.310531 3.400648 3.367525 22 H 6.175263 5.294348 3.696563 4.433482 2.947340 23 H 3.215452 4.624486 4.772687 4.032177 2.138520 11 12 13 14 15 11 C 0.000000 12 C 1.517636 0.000000 13 C 2.720549 2.558936 0.000000 14 C 2.558841 1.560181 1.517740 0.000000 15 C 1.370681 2.504887 2.382612 2.906373 0.000000 16 H 3.342253 3.978687 2.121181 3.463550 2.138458 17 H 1.074014 2.217401 3.783772 3.530882 2.113636 18 H 2.151808 1.081675 3.313417 2.194948 3.366602 19 H 2.106167 1.084996 3.254960 2.168167 2.953245 20 H 3.783983 3.530681 1.074026 2.217472 3.350108 21 H 3.317411 2.194899 2.152358 1.081681 3.822341 22 H 3.250062 2.168065 2.105601 1.084968 3.439947 23 H 2.121078 3.464667 3.342185 3.977659 1.072190 16 17 18 19 20 16 H 0.000000 17 H 4.216266 0.000000 18 H 4.885023 2.501018 0.000000 19 H 4.470855 2.583042 1.738826 0.000000 20 H 2.431515 4.838807 4.188901 4.197815 0.000000 21 H 4.259861 4.193549 2.337981 2.879631 2.500362 22 H 3.793859 4.193370 2.883698 2.258428 2.584175 23 H 2.452167 2.431326 4.259168 3.799848 4.216378 21 22 23 21 H 0.000000 22 H 1.739044 0.000000 23 H 4.887699 4.463140 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 0.345397 0.685590 1.084993 2 6 0 0.345159 -0.684563 1.086711 3 6 0 1.454182 -1.147782 0.222064 4 8 0 2.002796 -0.001335 -0.351479 5 6 0 1.457090 1.146003 0.221625 6 8 0 1.865764 -2.241188 -0.012961 7 8 0 1.871200 2.238549 -0.012737 8 1 0 -0.057841 1.326302 1.834253 9 1 0 -0.059792 -1.323914 1.836112 10 6 0 -0.815079 0.695263 -1.434893 11 6 0 -1.257523 -1.360104 -0.313769 12 6 0 -2.378520 -0.775672 0.525889 13 6 0 -1.250416 1.360432 -0.318265 14 6 0 -2.377121 0.784497 0.519810 15 6 0 -0.818399 -0.700857 -1.432397 16 1 0 -0.269331 1.220579 -2.193717 17 1 0 -1.098987 -2.419377 -0.234308 18 1 0 -2.338783 -1.160707 1.535933 19 1 0 -3.310433 -1.125700 0.094342 20 1 0 -1.087818 2.419410 -0.243038 21 1 0 -2.343007 1.177253 1.527090 22 1 0 -3.305543 1.132673 0.079398 23 1 0 -0.275167 -1.231577 -2.189250 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2366768 0.8950801 0.6725711 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.7035038531 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=46074925. SCF Done: E(RHF) = -605.610366969 A.U. after 11 cycles Convg = 0.6085D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000167527 -0.000051709 -0.000178555 2 6 0.000092936 0.000043650 0.000080030 3 6 -0.000162672 0.000070732 -0.000050818 4 8 0.000009143 -0.000184114 0.000038456 5 6 0.000141466 -0.000061187 0.000000182 6 8 0.000000661 -0.000050430 -0.000007049 7 8 -0.000019552 0.000160075 -0.000012245 8 1 0.000046108 0.000009732 0.000061146 9 1 -0.000031173 0.000003600 0.000002957 10 6 -0.000075166 0.000136737 0.000046281 11 6 -0.000122221 0.000083349 -0.000039646 12 6 0.000031895 -0.000005696 -0.000000165 13 6 0.000161809 0.000016400 0.000042383 14 6 -0.000020174 -0.000025095 0.000003720 15 6 0.000151998 -0.000138849 0.000022701 16 1 -0.000019983 -0.000008717 -0.000016887 17 1 0.000002253 -0.000005338 0.000000981 18 1 0.000019587 -0.000017015 0.000009740 19 1 -0.000019395 0.000003373 0.000020480 20 1 -0.000016848 -0.000001348 -0.000010435 21 1 -0.000024489 0.000009240 0.000005702 22 1 0.000014410 0.000013918 -0.000017775 23 1 0.000006935 -0.000001307 -0.000001188 ------------------------------------------------------------------- Cartesian Forces: Max 0.000184114 RMS 0.000069780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000159112 RMS 0.000031941 Search for a saddle point. Step number 26 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 14 15 17 18 19 20 21 22 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06383 0.00164 0.00695 0.01201 0.01535 Eigenvalues --- 0.01715 0.02093 0.02100 0.02260 0.02514 Eigenvalues --- 0.03479 0.03682 0.03776 0.04073 0.04484 Eigenvalues --- 0.05433 0.05593 0.06097 0.06690 0.07012 Eigenvalues --- 0.09027 0.09142 0.09503 0.09949 0.11776 Eigenvalues --- 0.12088 0.13745 0.13853 0.14686 0.14734 Eigenvalues --- 0.14773 0.15480 0.15761 0.17213 0.19979 Eigenvalues --- 0.21128 0.22580 0.25020 0.26500 0.28371 Eigenvalues --- 0.29025 0.30672 0.31630 0.32538 0.34923 Eigenvalues --- 0.35433 0.35730 0.35910 0.36727 0.36746 Eigenvalues --- 0.36855 0.37437 0.37520 0.37638 0.37924 Eigenvalues --- 0.38626 0.43836 0.47037 0.47971 0.54029 Eigenvalues --- 0.55246 0.93396 1.05107 Eigenvectors required to have negative eigenvalues: R7 R4 D3 D41 D31 1 0.56231 0.51856 -0.17692 0.15320 0.15286 D14 D43 R1 D8 D42 1 -0.14479 0.13073 -0.12473 0.12175 0.12054 RFO step: Lambda0=2.916009711D-09 Lambda=-1.98701839D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00143977 RMS(Int)= 0.00000119 Iteration 2 RMS(Cart)= 0.00000139 RMS(Int)= 0.00000049 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58922 0.00000 0.00000 -0.00008 -0.00008 2.58913 R2 2.79861 -0.00004 0.00000 -0.00044 -0.00044 2.79817 R3 2.01281 -0.00001 0.00000 -0.00011 -0.00011 2.01270 R4 4.21335 0.00006 0.00000 0.00434 0.00434 4.21769 R5 2.79789 0.00005 0.00000 0.00025 0.00025 2.79814 R6 2.01268 -0.00002 0.00000 -0.00001 -0.00001 2.01266 R7 4.21976 0.00002 0.00000 -0.00310 -0.00310 4.21666 R8 2.63498 -0.00007 0.00000 -0.00035 -0.00035 2.63463 R9 2.25201 0.00004 0.00000 0.00006 0.00006 2.25206 R10 2.63387 0.00015 0.00000 0.00052 0.00052 2.63439 R11 2.25192 0.00016 0.00000 0.00016 0.00016 2.25209 R12 5.38156 0.00002 0.00000 -0.00053 -0.00053 5.38103 R13 2.59025 0.00005 0.00000 -0.00013 -0.00013 2.59013 R14 2.63830 0.00006 0.00000 0.00019 0.00019 2.63848 R15 2.02616 -0.00001 0.00000 -0.00002 -0.00002 2.02614 R16 2.86792 0.00001 0.00000 0.00010 0.00010 2.86802 R17 2.59021 -0.00005 0.00000 -0.00002 -0.00002 2.59019 R18 2.02959 0.00000 0.00000 0.00003 0.00003 2.02963 R19 2.94832 0.00000 0.00000 -0.00003 -0.00003 2.94829 R20 2.04407 0.00000 0.00000 0.00002 0.00002 2.04409 R21 2.05034 0.00000 0.00000 -0.00003 -0.00003 2.05031 R22 2.86811 -0.00002 0.00000 -0.00007 -0.00007 2.86805 R23 2.02962 0.00000 0.00000 -0.00002 -0.00002 2.02960 R24 2.04408 -0.00001 0.00000 -0.00004 -0.00004 2.04404 R25 2.05029 0.00001 0.00000 0.00005 0.00005 2.05034 R26 2.02614 -0.00001 0.00000 -0.00002 -0.00002 2.02612 A1 1.88783 -0.00001 0.00000 0.00023 0.00023 1.88806 A2 2.21503 0.00001 0.00000 0.00046 0.00046 2.21549 A3 2.10281 0.00002 0.00000 0.00026 0.00026 2.10307 A4 1.88809 0.00004 0.00000 0.00006 0.00006 1.88815 A5 2.21585 -0.00001 0.00000 -0.00047 -0.00047 2.21538 A6 2.10354 -0.00005 0.00000 -0.00061 -0.00061 2.10292 A7 1.85218 -0.00003 0.00000 -0.00027 -0.00027 1.85192 A8 2.29285 -0.00002 0.00000 -0.00017 -0.00017 2.29268 A9 2.13811 0.00005 0.00000 0.00043 0.00043 2.13854 A10 1.93226 0.00002 0.00000 0.00032 0.00032 1.93257 A11 1.85219 -0.00002 0.00000 -0.00020 -0.00020 1.85200 A12 2.29233 0.00001 0.00000 0.00010 0.00010 2.29243 A13 1.25663 -0.00001 0.00000 0.00064 0.00064 1.25727 A14 2.13861 0.00001 0.00000 0.00010 0.00010 2.13871 A15 1.51368 0.00008 0.00000 0.00136 0.00136 1.51504 A16 1.88386 -0.00004 0.00000 -0.00173 -0.00173 1.88213 A17 1.26897 0.00002 0.00000 0.00152 0.00152 1.27049 A18 1.73061 -0.00002 0.00000 -0.00112 -0.00112 1.72949 A19 1.49875 0.00000 0.00000 0.00052 0.00052 1.49927 A20 2.07495 -0.00003 0.00000 0.00003 0.00003 2.07498 A21 2.09491 0.00001 0.00000 -0.00005 -0.00005 2.09486 A22 2.08566 0.00001 0.00000 0.00027 0.00027 2.08593 A23 2.09781 0.00000 0.00000 -0.00073 -0.00073 2.09708 A24 2.03522 -0.00001 0.00000 -0.00019 -0.00019 2.03503 A25 2.07997 0.00000 0.00000 -0.00029 -0.00029 2.07967 A26 1.96305 0.00000 0.00000 0.00004 0.00004 1.96309 A27 1.93095 0.00000 0.00000 0.00011 0.00011 1.93105 A28 1.86517 -0.00001 0.00000 -0.00030 -0.00030 1.86487 A29 1.93860 0.00000 0.00000 -0.00003 -0.00003 1.93856 A30 1.89845 0.00001 0.00000 0.00008 0.00008 1.89853 A31 1.86306 0.00000 0.00000 0.00010 0.00010 1.86316 A32 2.09608 0.00001 0.00000 0.00053 0.00053 2.09661 A33 2.07997 -0.00001 0.00000 0.00017 0.00017 2.08014 A34 2.03517 0.00001 0.00000 0.00018 0.00018 2.03535 A35 1.96306 0.00000 0.00000 -0.00005 -0.00005 1.96301 A36 1.93852 0.00000 0.00000 0.00000 0.00000 1.93852 A37 1.89834 0.00002 0.00000 0.00018 0.00018 1.89852 A38 1.93158 -0.00001 0.00000 -0.00011 -0.00011 1.93147 A39 1.86432 0.00000 0.00000 0.00024 0.00024 1.86456 A40 1.86342 0.00000 0.00000 -0.00025 -0.00025 1.86317 A41 2.07508 0.00000 0.00000 -0.00011 -0.00011 2.07497 A42 2.08578 0.00000 0.00000 0.00007 0.00007 2.08585 A43 2.09478 -0.00001 0.00000 0.00003 0.00003 2.09481 D1 -0.00246 0.00005 0.00000 0.00191 0.00191 -0.00055 D2 2.72658 0.00001 0.00000 -0.00086 -0.00086 2.72572 D3 -2.72668 0.00002 0.00000 -0.00057 -0.00057 -2.72726 D4 0.00236 -0.00003 0.00000 -0.00334 -0.00334 -0.00098 D5 0.08911 -0.00004 0.00000 -0.00208 -0.00208 0.08703 D6 -3.06357 -0.00001 0.00000 -0.00209 -0.00209 -3.06566 D7 1.50286 0.00006 0.00000 -0.00028 -0.00028 1.50258 D8 2.84513 0.00000 0.00000 0.00027 0.00027 2.84540 D9 -0.30755 0.00003 0.00000 0.00026 0.00026 -0.30729 D10 -2.02431 0.00009 0.00000 0.00207 0.00207 -2.02224 D11 -0.08503 -0.00006 0.00000 -0.00109 -0.00108 -0.08611 D12 3.06673 -0.00002 0.00000 -0.00071 -0.00071 3.06602 D13 -2.84554 -0.00002 0.00000 0.00144 0.00144 -2.84409 D14 0.30622 0.00002 0.00000 0.00182 0.00182 0.30804 D15 0.14513 0.00004 0.00000 -0.00025 -0.00025 0.14488 D16 -3.00551 0.00000 0.00000 -0.00059 -0.00059 -3.00610 D17 -0.14657 -0.00001 0.00000 0.00137 0.00137 -0.14521 D18 3.00489 -0.00004 0.00000 0.00138 0.00138 3.00627 D19 -1.37181 -0.00003 0.00000 0.00022 0.00022 -1.37159 D20 0.76617 0.00002 0.00000 -0.00033 -0.00033 0.76584 D21 -1.28519 0.00004 0.00000 -0.00070 -0.00070 -1.28588 D22 2.91691 0.00003 0.00000 -0.00104 -0.00104 2.91587 D23 2.65326 -0.00003 0.00000 -0.00114 -0.00114 2.65213 D24 0.60190 -0.00001 0.00000 -0.00150 -0.00150 0.60040 D25 -1.47919 -0.00002 0.00000 -0.00184 -0.00184 -1.48103 D26 -1.47954 0.00000 0.00000 -0.00080 -0.00080 -1.48034 D27 2.75228 0.00003 0.00000 -0.00117 -0.00117 2.75112 D28 0.67119 0.00001 0.00000 -0.00151 -0.00151 0.66968 D29 -2.19118 0.00002 0.00000 0.00191 0.00191 -2.18927 D30 1.36214 0.00000 0.00000 -0.00054 -0.00054 1.36160 D31 -0.60180 0.00002 0.00000 0.00140 0.00140 -0.60039 D32 2.95152 0.00000 0.00000 -0.00105 -0.00105 2.95048 D33 2.79154 0.00001 0.00000 0.00019 0.00019 2.79174 D34 0.06168 -0.00001 0.00000 -0.00226 -0.00226 0.05942 D35 1.31360 -0.00003 0.00000 -0.00008 -0.00009 1.31351 D36 -1.57816 0.00000 0.00000 -0.00004 -0.00004 -1.57820 D37 0.00061 -0.00004 0.00000 -0.00123 -0.00123 -0.00062 D38 -2.89115 -0.00001 0.00000 -0.00118 -0.00118 -2.89234 D39 2.89181 -0.00004 0.00000 -0.00007 -0.00007 2.89174 D40 0.00005 0.00000 0.00000 -0.00002 -0.00003 0.00002 D41 -0.55997 -0.00003 0.00000 -0.00302 -0.00302 -0.56299 D42 -2.73919 -0.00003 0.00000 -0.00309 -0.00309 -2.74228 D43 1.52218 -0.00002 0.00000 -0.00309 -0.00309 1.51909 D44 2.97842 0.00000 0.00000 0.00031 0.00031 2.97873 D45 0.79919 0.00000 0.00000 0.00024 0.00024 0.79943 D46 -1.22262 0.00001 0.00000 0.00023 0.00023 -1.22239 D47 0.59810 0.00005 0.00000 0.00196 0.00196 0.60006 D48 -2.79464 0.00001 0.00000 0.00192 0.00192 -2.79272 D49 -2.95035 0.00001 0.00000 -0.00143 -0.00143 -2.95178 D50 -0.05991 -0.00002 0.00000 -0.00147 -0.00147 -0.06138 D51 -0.00548 0.00000 0.00000 0.00312 0.00312 -0.00236 D52 -2.18129 0.00001 0.00000 0.00331 0.00331 -2.17798 D53 2.05604 0.00001 0.00000 0.00351 0.00351 2.05954 D54 2.16954 0.00000 0.00000 0.00327 0.00327 2.17281 D55 -0.00627 0.00001 0.00000 0.00346 0.00346 -0.00281 D56 -2.05213 0.00001 0.00000 0.00366 0.00366 -2.04847 D57 -2.06812 0.00001 0.00000 0.00342 0.00342 -2.06469 D58 2.03926 0.00002 0.00000 0.00361 0.00361 2.04287 D59 -0.00660 0.00001 0.00000 0.00381 0.00381 -0.00279 D60 0.56898 0.00000 0.00000 -0.00248 -0.00248 0.56650 D61 2.74860 0.00000 0.00000 -0.00261 -0.00261 2.74599 D62 -1.51249 -0.00002 0.00000 -0.00282 -0.00282 -1.51531 D63 -2.97413 0.00002 0.00000 -0.00009 -0.00009 -2.97422 D64 -0.79451 0.00001 0.00000 -0.00022 -0.00022 -0.79473 D65 1.22758 0.00000 0.00000 -0.00043 -0.00043 1.22715 Item Value Threshold Converged? Maximum Force 0.000159 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.005778 0.001800 NO RMS Displacement 0.001440 0.001200 NO Predicted change in Energy=-9.916534D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.123145 0.654298 -1.221098 2 6 0 -0.363746 -0.691695 -1.133831 3 6 0 -1.642646 -0.886726 -0.413490 4 8 0 -2.051705 0.380818 -0.001471 5 6 0 -1.240214 1.367039 -0.560261 6 8 0 -2.268021 -1.871978 -0.171774 7 8 0 -1.481781 2.529599 -0.458421 8 1 0 0.483363 1.150648 -1.942325 9 1 0 0.017348 -1.452751 -1.774069 10 6 0 0.676729 0.696325 1.435693 11 6 0 0.891929 -1.495474 0.526347 12 6 0 2.201453 -1.183414 -0.174474 13 6 0 1.368421 1.177480 0.354631 14 6 0 2.475645 0.349415 -0.271301 15 6 0 0.432504 -0.675534 1.524028 16 1 0 0.137365 1.370857 2.071052 17 1 0 0.560769 -2.516672 0.494229 18 1 0 2.230668 -1.646209 -1.151718 19 1 0 2.989673 -1.642799 0.412766 20 1 0 1.407150 2.237675 0.187310 21 1 0 2.644322 0.650264 -1.296495 22 1 0 3.385105 0.576716 0.274988 23 1 0 -0.291674 -1.038914 2.226230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370109 0.000000 3 C 2.309950 1.480714 0.000000 4 O 2.298179 2.298201 1.394186 0.000000 5 C 1.480726 2.309884 2.294111 1.394057 0.000000 6 O 3.476154 2.438214 1.191740 2.269556 3.420313 7 O 2.438098 3.476049 3.420406 2.269555 1.191752 8 H 1.065074 2.182998 3.317852 3.284223 2.219830 9 H 2.182926 1.065055 2.219716 3.284061 3.317530 10 C 2.774906 3.100265 3.362295 3.099894 2.847519 11 C 2.950501 2.231361 2.770909 3.530445 3.731049 12 C 3.142668 2.782517 3.862933 4.534987 4.301014 13 C 2.231908 2.951227 3.730614 3.529695 2.770909 14 C 2.783663 3.144839 4.302161 4.535493 3.863505 15 C 3.100470 2.774616 2.846898 3.100697 3.363681 16 H 3.379286 3.844022 3.799746 3.172942 2.970109 17 H 3.669486 2.614545 2.887163 3.932707 4.408933 18 H 3.292048 2.764489 4.015514 4.875513 4.634275 19 H 4.199500 3.813395 4.765787 5.448129 5.281842 20 H 2.613905 3.669155 4.407278 3.930298 2.885379 21 H 2.768496 3.297845 4.638979 4.878766 4.018137 22 H 3.814723 4.200895 5.281472 5.447358 4.766113 23 H 3.844404 3.378723 2.969244 3.174272 3.801693 6 7 8 9 10 6 O 0.000000 7 O 4.480427 0.000000 8 H 4.454350 2.822280 0.000000 9 H 2.822412 4.453923 2.650125 0.000000 10 C 4.225126 3.407012 3.413914 3.918658 0.000000 11 C 3.257977 4.775508 3.641871 2.461428 2.382688 12 C 4.522204 5.237682 3.394846 2.720581 2.907033 13 C 4.774936 3.257749 2.461718 3.643471 1.370636 14 C 5.238976 4.522105 2.720934 3.398432 2.504052 15 C 3.405887 4.226994 3.918307 3.413776 1.396225 16 H 4.618672 3.219092 4.034278 4.772014 1.072188 17 H 2.976784 5.526699 4.403637 2.563671 3.350097 18 H 4.609714 5.630303 3.391245 2.307278 3.820588 19 H 5.295051 6.177522 4.430733 3.695008 3.444937 20 H 5.524951 2.974577 2.563270 4.404293 2.113703 21 H 5.635408 4.610747 2.310243 3.398785 3.367254 22 H 6.176855 5.295113 3.696753 4.433865 2.949041 23 H 3.217199 4.621471 4.771972 4.033503 2.138646 11 12 13 14 15 11 C 0.000000 12 C 1.517691 0.000000 13 C 2.720517 2.558851 0.000000 14 C 2.558909 1.560168 1.517705 0.000000 15 C 1.370671 2.504403 2.382665 2.906571 0.000000 16 H 3.342354 3.978335 2.121083 3.463743 2.138705 17 H 1.074032 2.217338 3.783986 3.530899 2.113463 18 H 2.151940 1.081683 3.314481 2.194918 3.366782 19 H 2.105977 1.084978 3.253585 2.168200 2.951206 20 H 3.783755 3.530674 1.074016 2.217551 3.350155 21 H 3.316297 2.194867 2.152231 1.081658 3.821679 22 H 3.251628 2.168204 2.105772 1.084995 3.441814 23 H 2.121076 3.464094 3.342335 3.977836 1.072179 16 17 18 19 20 16 H 0.000000 17 H 4.216458 0.000000 18 H 4.885781 2.501082 0.000000 19 H 4.468522 2.582609 1.738883 0.000000 20 H 2.431505 4.838840 4.189957 4.196819 0.000000 21 H 4.259631 4.192537 2.337918 2.880795 2.500429 22 H 3.795302 4.194519 2.882640 2.258672 2.584333 23 H 2.452581 2.431101 4.259290 3.797442 4.216544 21 22 23 21 H 0.000000 22 H 1.738887 0.000000 23 H 4.887022 4.465010 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 0.345570 0.685071 1.085898 2 6 0 0.345950 -0.685039 1.086027 3 6 0 1.455915 -1.146875 0.221620 4 8 0 2.003254 0.000378 -0.351080 5 6 0 1.455800 1.147236 0.221986 6 8 0 1.868391 -2.239909 -0.013720 7 8 0 1.867877 2.240518 -0.012959 8 1 0 -0.058790 1.325087 1.835068 9 1 0 -0.057344 -1.325038 1.835758 10 6 0 -0.816589 0.697042 -1.433893 11 6 0 -1.254166 -1.360482 -0.314821 12 6 0 -2.377598 -0.779549 0.524108 13 6 0 -1.253877 1.360035 -0.316815 14 6 0 -2.378593 0.780617 0.521467 15 6 0 -0.817088 -0.699183 -1.433028 16 1 0 -0.272438 1.224596 -2.192296 17 1 0 -1.094519 -2.419761 -0.237466 18 1 0 -2.339239 -1.166718 1.533399 19 1 0 -3.308021 -1.130132 0.089849 20 1 0 -1.092666 2.419078 -0.239694 21 1 0 -2.343564 1.171193 1.529538 22 1 0 -3.308261 1.128530 0.083417 23 1 0 -0.273276 -1.227983 -2.190791 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2365405 0.8950132 0.6724672 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6670327896 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) 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. Keep R1 ints in memory in canonical form, NReq=46074925. SCF Done: E(RHF) = -605.610367679 A.U. after 10 cycles Convg = 0.6450D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000031105 -0.000064187 -0.000093740 2 6 0.000018473 0.000034843 -0.000080823 3 6 -0.000059449 0.000111405 -0.000039507 4 8 -0.000066507 -0.000022675 0.000116473 5 6 0.000071562 -0.000031320 0.000037908 6 8 0.000007435 0.000043453 -0.000021343 7 8 -0.000052366 -0.000035169 -0.000023922 8 1 0.000037042 0.000002428 0.000014395 9 1 0.000065551 -0.000043027 0.000040171 10 6 0.000061741 0.000075180 0.000066419 11 6 0.000062905 -0.000044686 0.000103070 12 6 -0.000008426 -0.000001535 -0.000059204 13 6 0.000019176 -0.000010307 -0.000010976 14 6 -0.000041163 -0.000016107 -0.000018751 15 6 0.000055401 -0.000028812 0.000039767 16 1 -0.000058399 -0.000020865 -0.000030350 17 1 -0.000035683 0.000012617 -0.000061652 18 1 0.000012800 -0.000004971 0.000003979 19 1 -0.000009310 0.000003858 0.000014496 20 1 0.000012641 0.000003811 0.000024775 21 1 -0.000027928 0.000017601 -0.000016268 22 1 -0.000011822 0.000002588 0.000002507 23 1 -0.000022572 0.000015880 -0.000007421 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116473 RMS 0.000044697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000090416 RMS 0.000027601 Search for a saddle point. Step number 27 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 14 15 17 18 19 20 21 22 23 24 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06380 0.00098 0.00846 0.01346 0.01558 Eigenvalues --- 0.01739 0.01977 0.02113 0.02253 0.02513 Eigenvalues --- 0.03513 0.03703 0.03746 0.04095 0.04480 Eigenvalues --- 0.05436 0.05599 0.06020 0.06697 0.07011 Eigenvalues --- 0.09005 0.09138 0.09506 0.09949 0.11779 Eigenvalues --- 0.12119 0.13755 0.13812 0.14684 0.14722 Eigenvalues --- 0.14776 0.15481 0.15762 0.17216 0.19989 Eigenvalues --- 0.21101 0.22620 0.25014 0.26448 0.28368 Eigenvalues --- 0.29051 0.30533 0.31640 0.32538 0.34923 Eigenvalues --- 0.35434 0.35733 0.35910 0.36727 0.36762 Eigenvalues --- 0.36862 0.37436 0.37521 0.37638 0.37933 Eigenvalues --- 0.38580 0.43841 0.47048 0.47938 0.54034 Eigenvalues --- 0.55254 0.93378 1.05111 Eigenvectors required to have negative eigenvalues: R7 R4 D3 D31 D41 1 0.55736 0.52909 -0.17710 0.15465 0.14778 D14 D8 D43 R1 D9 1 -0.14265 0.12607 0.12573 -0.12557 0.12321 RFO step: Lambda0=2.043416729D-08 Lambda=-1.30551197D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00223396 RMS(Int)= 0.00000292 Iteration 2 RMS(Cart)= 0.00000363 RMS(Int)= 0.00000064 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58913 -0.00005 0.00000 0.00004 0.00004 2.58917 R2 2.79817 0.00007 0.00000 0.00027 0.00027 2.79844 R3 2.01270 0.00001 0.00000 0.00005 0.00005 2.01275 R4 4.21769 -0.00003 0.00000 -0.00051 -0.00051 4.21719 R5 2.79814 0.00006 0.00000 0.00015 0.00015 2.79830 R6 2.01266 0.00003 0.00000 0.00008 0.00008 2.01275 R7 4.21666 0.00002 0.00000 -0.00081 -0.00081 4.21585 R8 2.63463 -0.00006 0.00000 -0.00008 -0.00008 2.63455 R9 2.25206 -0.00004 0.00000 -0.00005 -0.00005 2.25201 R10 2.63439 0.00000 0.00000 -0.00019 -0.00019 2.63419 R11 2.25209 -0.00003 0.00000 -0.00020 -0.00020 2.25188 R12 5.38103 0.00005 0.00000 0.00124 0.00124 5.38227 R13 2.59013 -0.00002 0.00000 -0.00004 -0.00004 2.59009 R14 2.63848 0.00003 0.00000 0.00000 0.00000 2.63848 R15 2.02614 0.00000 0.00000 0.00003 0.00003 2.02617 R16 2.86802 0.00001 0.00000 -0.00003 -0.00003 2.86799 R17 2.59019 0.00003 0.00000 0.00020 0.00020 2.59040 R18 2.02963 0.00000 0.00000 0.00000 0.00000 2.02963 R19 2.94829 0.00001 0.00000 0.00006 0.00006 2.94835 R20 2.04409 0.00000 0.00000 -0.00003 -0.00003 2.04406 R21 2.05031 0.00000 0.00000 0.00002 0.00002 2.05033 R22 2.86805 -0.00004 0.00000 0.00000 0.00000 2.86804 R23 2.02960 0.00000 0.00000 0.00002 0.00002 2.02962 R24 2.04404 0.00002 0.00000 0.00006 0.00006 2.04410 R25 2.05034 -0.00001 0.00000 -0.00006 -0.00006 2.05029 R26 2.02612 0.00001 0.00000 0.00001 0.00001 2.02613 A1 1.88806 -0.00001 0.00000 -0.00020 -0.00020 1.88786 A2 2.21549 -0.00001 0.00000 0.00012 0.00012 2.21561 A3 2.10307 0.00003 0.00000 0.00019 0.00019 2.10326 A4 1.88815 -0.00005 0.00000 -0.00020 -0.00020 1.88795 A5 2.21538 0.00003 0.00000 0.00004 0.00004 2.21542 A6 2.10292 0.00003 0.00000 0.00024 0.00024 2.10316 A7 1.85192 0.00009 0.00000 0.00039 0.00039 1.85230 A8 2.29268 -0.00004 0.00000 -0.00008 -0.00008 2.29261 A9 2.13854 -0.00006 0.00000 -0.00031 -0.00031 2.13823 A10 1.93257 -0.00008 0.00000 -0.00044 -0.00044 1.93213 A11 1.85200 0.00004 0.00000 0.00041 0.00041 1.85240 A12 2.29243 0.00001 0.00000 0.00018 0.00018 2.29260 A13 1.25727 0.00001 0.00000 -0.00030 -0.00030 1.25697 A14 2.13871 -0.00005 0.00000 -0.00058 -0.00058 2.13813 A15 1.51504 0.00004 0.00000 0.00090 0.00090 1.51594 A16 1.88213 -0.00001 0.00000 -0.00021 -0.00021 1.88192 A17 1.27049 -0.00004 0.00000 0.00023 0.00023 1.27072 A18 1.72949 0.00001 0.00000 -0.00119 -0.00119 1.72830 A19 1.49927 0.00002 0.00000 0.00010 0.00010 1.49937 A20 2.07498 -0.00001 0.00000 0.00010 0.00009 2.07507 A21 2.09486 0.00000 0.00000 -0.00022 -0.00022 2.09464 A22 2.08593 0.00000 0.00000 -0.00007 -0.00007 2.08586 A23 2.09708 0.00002 0.00000 -0.00032 -0.00032 2.09676 A24 2.03503 -0.00001 0.00000 0.00024 0.00024 2.03527 A25 2.07967 0.00001 0.00000 0.00048 0.00048 2.08015 A26 1.96309 -0.00002 0.00000 -0.00004 -0.00004 1.96305 A27 1.93105 0.00001 0.00000 0.00023 0.00023 1.93129 A28 1.86487 0.00000 0.00000 -0.00035 -0.00035 1.86452 A29 1.93856 0.00000 0.00000 0.00000 0.00000 1.93856 A30 1.89853 0.00001 0.00000 0.00004 0.00004 1.89857 A31 1.86316 0.00000 0.00000 0.00012 0.00012 1.86327 A32 2.09661 0.00003 0.00000 0.00070 0.00070 2.09731 A33 2.08014 -0.00003 0.00000 -0.00013 -0.00013 2.08001 A34 2.03535 0.00000 0.00000 -0.00019 -0.00019 2.03516 A35 1.96301 0.00001 0.00000 0.00000 -0.00001 1.96300 A36 1.93852 0.00001 0.00000 0.00021 0.00021 1.93873 A37 1.89852 0.00000 0.00000 -0.00008 -0.00008 1.89844 A38 1.93147 -0.00002 0.00000 -0.00035 -0.00035 1.93112 A39 1.86456 -0.00001 0.00000 0.00020 0.00020 1.86476 A40 1.86317 0.00001 0.00000 0.00004 0.00004 1.86322 A41 2.07497 -0.00002 0.00000 -0.00017 -0.00017 2.07480 A42 2.08585 -0.00001 0.00000 -0.00017 -0.00017 2.08568 A43 2.09481 0.00001 0.00000 0.00027 0.00027 2.09508 D1 -0.00055 0.00004 0.00000 0.00094 0.00094 0.00039 D2 2.72572 0.00005 0.00000 0.00118 0.00118 2.72690 D3 -2.72726 0.00000 0.00000 0.00061 0.00061 -2.72665 D4 -0.00098 0.00001 0.00000 0.00085 0.00085 -0.00013 D5 0.08703 -0.00002 0.00000 -0.00060 -0.00060 0.08643 D6 -3.06566 0.00002 0.00000 -0.00043 -0.00043 -3.06609 D7 1.50258 0.00001 0.00000 0.00014 0.00014 1.50271 D8 2.84540 0.00000 0.00000 -0.00030 -0.00030 2.84510 D9 -0.30729 0.00004 0.00000 -0.00013 -0.00013 -0.30743 D10 -2.02224 0.00004 0.00000 0.00044 0.00044 -2.02180 D11 -0.08611 -0.00005 0.00000 -0.00094 -0.00094 -0.08705 D12 3.06602 -0.00001 0.00000 -0.00072 -0.00072 3.06530 D13 -2.84409 -0.00005 0.00000 -0.00112 -0.00112 -2.84521 D14 0.30804 -0.00002 0.00000 -0.00090 -0.00090 0.30715 D15 0.14488 0.00003 0.00000 0.00053 0.00053 0.14540 D16 -3.00610 0.00000 0.00000 0.00033 0.00033 -3.00577 D17 -0.14521 0.00000 0.00000 0.00003 0.00003 -0.14518 D18 3.00627 -0.00004 0.00000 -0.00012 -0.00012 3.00614 D19 -1.37159 -0.00002 0.00000 0.00012 0.00012 -1.37147 D20 0.76584 0.00000 0.00000 -0.00125 -0.00125 0.76459 D21 -1.28588 0.00000 0.00000 -0.00167 -0.00167 -1.28755 D22 2.91587 0.00001 0.00000 -0.00160 -0.00160 2.91426 D23 2.65213 0.00002 0.00000 -0.00109 -0.00109 2.65103 D24 0.60040 0.00003 0.00000 -0.00151 -0.00151 0.59889 D25 -1.48103 0.00003 0.00000 -0.00144 -0.00144 -1.48248 D26 -1.48034 -0.00002 0.00000 -0.00143 -0.00143 -1.48177 D27 2.75112 -0.00001 0.00000 -0.00185 -0.00185 2.74927 D28 0.66968 -0.00001 0.00000 -0.00178 -0.00178 0.66790 D29 -2.18927 0.00004 0.00000 0.00177 0.00178 -2.18749 D30 1.36160 0.00002 0.00000 0.00079 0.00079 1.36239 D31 -0.60039 0.00002 0.00000 0.00047 0.00047 -0.59992 D32 2.95048 0.00000 0.00000 -0.00051 -0.00051 2.94996 D33 2.79174 0.00005 0.00000 0.00139 0.00139 2.79312 D34 0.05942 0.00003 0.00000 0.00040 0.00040 0.05982 D35 1.31351 -0.00005 0.00000 0.00115 0.00115 1.31466 D36 -1.57820 -0.00002 0.00000 0.00140 0.00140 -1.57680 D37 -0.00062 -0.00001 0.00000 0.00151 0.00151 0.00089 D38 -2.89234 0.00002 0.00000 0.00176 0.00176 -2.89057 D39 2.89174 -0.00003 0.00000 0.00058 0.00058 2.89232 D40 0.00002 0.00000 0.00000 0.00083 0.00083 0.00085 D41 -0.56299 0.00002 0.00000 -0.00362 -0.00362 -0.56661 D42 -2.74228 0.00002 0.00000 -0.00376 -0.00376 -2.74605 D43 1.51909 0.00002 0.00000 -0.00383 -0.00383 1.51526 D44 2.97873 -0.00003 0.00000 -0.00481 -0.00481 2.97392 D45 0.79943 -0.00003 0.00000 -0.00495 -0.00495 0.79448 D46 -1.22239 -0.00003 0.00000 -0.00501 -0.00501 -1.22740 D47 0.60006 -0.00001 0.00000 0.00002 0.00002 0.60008 D48 -2.79272 -0.00005 0.00000 -0.00030 -0.00030 -2.79302 D49 -2.95178 0.00003 0.00000 0.00118 0.00118 -2.95060 D50 -0.06138 0.00000 0.00000 0.00086 0.00086 -0.06052 D51 -0.00236 0.00000 0.00000 0.00518 0.00518 0.00282 D52 -2.17798 0.00001 0.00000 0.00549 0.00549 -2.17249 D53 2.05954 -0.00001 0.00000 0.00537 0.00537 2.06491 D54 2.17281 0.00000 0.00000 0.00545 0.00545 2.17827 D55 -0.00281 0.00001 0.00000 0.00576 0.00576 0.00295 D56 -2.04847 0.00000 0.00000 0.00564 0.00564 -2.04283 D57 -2.06469 0.00001 0.00000 0.00561 0.00561 -2.05908 D58 2.04287 0.00002 0.00000 0.00592 0.00592 2.04879 D59 -0.00279 0.00000 0.00000 0.00580 0.00580 0.00301 D60 0.56650 -0.00001 0.00000 -0.00403 -0.00403 0.56247 D61 2.74599 -0.00001 0.00000 -0.00403 -0.00403 2.74196 D62 -1.51531 -0.00001 0.00000 -0.00405 -0.00405 -1.51937 D63 -2.97422 0.00000 0.00000 -0.00307 -0.00307 -2.97729 D64 -0.79473 0.00001 0.00000 -0.00307 -0.00307 -0.79780 D65 1.22715 0.00000 0.00000 -0.00309 -0.00309 1.22406 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.010780 0.001800 NO RMS Displacement 0.002234 0.001200 NO Predicted change in Energy=-6.428579D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.122890 0.655387 -1.220429 2 6 0 -0.362536 -0.690847 -1.133931 3 6 0 -1.642108 -0.886870 -0.414888 4 8 0 -2.052139 0.379903 -0.001612 5 6 0 -1.240756 1.366772 -0.559160 6 8 0 -2.267376 -1.872527 -0.174689 7 8 0 -1.483312 2.528914 -0.456151 8 1 0 0.483534 1.152671 -1.941121 9 1 0 0.019952 -1.451436 -1.773965 10 6 0 0.677712 0.696263 1.436332 11 6 0 0.891389 -1.495486 0.526576 12 6 0 2.201765 -1.184085 -0.172913 13 6 0 1.369071 1.177217 0.354994 14 6 0 2.474660 0.348777 -0.273323 15 6 0 0.432000 -0.675356 1.524264 16 1 0 0.138950 1.371152 2.071848 17 1 0 0.558710 -2.516138 0.492846 18 1 0 2.233299 -1.649455 -1.148844 19 1 0 2.989204 -1.641143 0.417200 20 1 0 1.408346 2.237462 0.188037 21 1 0 2.639343 0.648238 -1.299606 22 1 0 3.385938 0.577465 0.269283 23 1 0 -0.293244 -1.037910 2.225797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370130 0.000000 3 C 2.309865 1.480795 0.000000 4 O 2.298566 2.298566 1.394144 0.000000 5 C 1.480868 2.309854 2.293644 1.393956 0.000000 6 O 3.476024 2.438223 1.191711 2.269300 3.419770 7 O 2.438231 3.475972 3.419722 2.269013 1.191644 8 H 1.065100 2.183105 3.317751 3.284586 2.220097 9 H 2.183004 1.065100 2.219971 3.284600 3.317745 10 C 2.775070 3.100393 3.363762 3.101588 2.848173 11 C 2.950770 2.230931 2.770447 3.529932 3.730602 12 C 3.144037 2.782531 3.862933 4.535537 4.301977 13 C 2.231639 2.950428 3.731002 3.530942 2.771788 14 C 2.781778 3.141838 4.300540 4.535053 3.862944 15 C 3.100342 2.774442 2.847275 3.100454 3.362894 16 H 3.379345 3.844522 3.801933 3.175324 2.970827 17 H 3.668577 2.612812 2.884804 3.930404 4.407016 18 H 3.296824 2.767221 4.017338 4.878464 4.638363 19 H 4.200120 3.813559 4.765538 5.447492 5.281420 20 H 2.613700 3.668599 4.407976 3.932105 2.886893 21 H 2.763377 3.291181 4.633585 4.875120 4.014937 22 H 3.812767 4.198653 5.281441 5.448403 4.766091 23 H 3.843533 3.378317 2.969085 3.172578 3.799508 6 7 8 9 10 6 O 0.000000 7 O 4.479583 0.000000 8 H 4.454168 2.822705 0.000000 9 H 2.822565 4.454169 2.650325 0.000000 10 C 4.227010 3.407363 3.413678 3.918069 0.000000 11 C 3.257565 4.775013 3.642610 2.460453 2.382662 12 C 4.521855 5.238928 3.396955 2.719403 2.906563 13 C 4.775484 3.259007 2.461082 3.641759 1.370614 14 C 5.237445 4.522385 2.718893 3.393859 2.504533 15 C 3.406801 4.225850 3.918319 3.413268 1.396225 16 H 4.621557 3.219150 4.033658 4.771944 1.072204 17 H 2.974324 5.524762 4.403408 2.561695 3.350201 18 H 4.610294 5.634872 3.397247 2.308439 3.821698 19 H 5.294857 6.177015 4.432320 3.695085 3.441670 20 H 5.525805 2.976845 2.562297 4.402847 2.113613 21 H 5.629883 4.609191 2.305104 3.390406 3.366846 22 H 6.177341 5.295659 3.693332 4.429579 2.951373 23 H 3.218092 4.618586 4.771293 4.033261 2.138543 11 12 13 14 15 11 C 0.000000 12 C 1.517676 0.000000 13 C 2.720471 2.558869 0.000000 14 C 2.558884 1.560198 1.517704 0.000000 15 C 1.370778 2.504252 2.382712 2.907340 0.000000 16 H 3.342401 3.977863 2.120942 3.464191 2.138673 17 H 1.074032 2.217483 3.783723 3.530668 2.113849 18 H 2.152082 1.081668 3.316398 2.194931 3.367350 19 H 2.105708 1.084987 3.251439 2.168261 2.949174 20 H 3.783749 3.530833 1.074028 2.217434 3.350114 21 H 3.314488 2.195067 2.152002 1.081690 3.820798 22 H 3.253629 2.168147 2.105897 1.084965 3.445328 23 H 2.121340 3.464137 3.342152 3.978667 1.072182 16 17 18 19 20 16 H 0.000000 17 H 4.216690 0.000000 18 H 4.887046 2.500106 0.000000 19 H 4.464945 2.584306 1.738953 0.000000 20 H 2.431173 4.838544 4.192365 4.194664 0.000000 21 H 4.259257 4.189892 2.338161 2.882896 2.500814 22 H 3.797646 4.196854 2.880770 2.258650 2.583227 23 H 2.452361 2.431893 4.259766 3.795968 4.216152 21 22 23 21 H 0.000000 22 H 1.738915 0.000000 23 H 4.885860 4.469202 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 0.345564 0.685256 1.085785 2 6 0 0.344840 -0.684873 1.085580 3 6 0 1.455376 -1.147137 0.221997 4 8 0 2.003538 -0.000469 -0.350985 5 6 0 1.456339 1.146507 0.221842 6 8 0 1.867698 -2.240314 -0.012799 7 8 0 1.869329 2.239269 -0.013376 8 1 0 -0.058501 1.325535 1.834927 9 1 0 -0.059859 -1.324789 1.834689 10 6 0 -0.817570 0.698718 -1.433729 11 6 0 -1.253926 -1.359933 -0.316311 12 6 0 -2.378361 -0.780140 0.522036 13 6 0 -1.254371 1.360538 -0.315792 14 6 0 -2.377282 0.780056 0.524170 15 6 0 -0.816770 -0.697507 -1.433950 16 1 0 -0.273899 1.227308 -2.191778 17 1 0 -1.092659 -2.418940 -0.238579 18 1 0 -2.342918 -1.170436 1.530212 19 1 0 -3.308136 -1.128196 0.084346 20 1 0 -1.093546 2.419604 -0.238008 21 1 0 -2.338324 1.167718 1.533256 22 1 0 -3.307908 1.130447 0.090222 23 1 0 -0.271804 -1.225052 -2.191764 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2367017 0.8949262 0.6725045 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6786669751 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) 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. Keep R1 ints in memory in canonical form, NReq=46074925. SCF Done: E(RHF) = -605.610367790 A.U. after 10 cycles Convg = 0.6846D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000099482 -0.000060266 0.000015046 2 6 -0.000046247 0.000072659 -0.000107160 3 6 -0.000079568 0.000007855 0.000031363 4 8 0.000104903 -0.000144115 -0.000001480 5 6 0.000054973 -0.000029152 0.000002510 6 8 0.000002168 -0.000067928 -0.000028585 7 8 0.000004159 0.000215203 -0.000051755 8 1 -0.000010117 0.000002667 0.000039230 9 1 -0.000010414 -0.000005335 0.000020266 10 6 0.000011116 0.000062230 0.000059942 11 6 -0.000070219 0.000038758 0.000067396 12 6 -0.000011099 0.000017997 0.000016389 13 6 0.000011281 0.000019089 -0.000094616 14 6 0.000008232 0.000003408 0.000024242 15 6 0.000097563 -0.000090907 -0.000046083 16 1 -0.000034683 -0.000027887 -0.000016641 17 1 0.000011298 0.000005269 0.000036685 18 1 -0.000009088 -0.000005681 -0.000005081 19 1 0.000008144 0.000011404 -0.000008386 20 1 0.000027004 -0.000000218 0.000027219 21 1 0.000015356 -0.000009934 0.000017889 22 1 0.000013244 -0.000001518 0.000006004 23 1 0.000001473 -0.000013599 -0.000004395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000215203 RMS 0.000052245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000204554 RMS 0.000033576 Search for a saddle point. Step number 28 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 14 15 17 18 19 20 21 22 23 24 25 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06380 0.00026 0.00879 0.01402 0.01581 Eigenvalues --- 0.01694 0.01906 0.02092 0.02246 0.02523 Eigenvalues --- 0.03533 0.03681 0.03712 0.04105 0.04475 Eigenvalues --- 0.05439 0.05600 0.05909 0.06707 0.07047 Eigenvalues --- 0.08984 0.09141 0.09509 0.09967 0.11792 Eigenvalues --- 0.12168 0.13738 0.13778 0.14679 0.14731 Eigenvalues --- 0.14781 0.15487 0.15775 0.17271 0.19998 Eigenvalues --- 0.21054 0.22618 0.25013 0.26387 0.28346 Eigenvalues --- 0.29049 0.30395 0.31648 0.32539 0.34923 Eigenvalues --- 0.35435 0.35738 0.35912 0.36729 0.36789 Eigenvalues --- 0.36886 0.37436 0.37521 0.37639 0.37931 Eigenvalues --- 0.38503 0.43886 0.47044 0.47914 0.54041 Eigenvalues --- 0.55256 0.93374 1.05113 Eigenvectors required to have negative eigenvalues: R7 R4 D3 D31 D14 1 0.55151 0.53624 -0.17414 0.15676 -0.14049 D41 D9 R1 D8 D2 1 0.13849 0.13099 -0.12732 0.12660 0.12412 RFO step: Lambda0=7.430441823D-08 Lambda=-8.31462555D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00138970 RMS(Int)= 0.00000115 Iteration 2 RMS(Cart)= 0.00000141 RMS(Int)= 0.00000027 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58917 -0.00001 0.00000 0.00003 0.00003 2.58920 R2 2.79844 -0.00007 0.00000 -0.00011 -0.00011 2.79832 R3 2.01275 -0.00003 0.00000 -0.00003 -0.00003 2.01272 R4 4.21719 0.00005 0.00000 -0.00096 -0.00096 4.21623 R5 2.79830 0.00000 0.00000 -0.00008 -0.00008 2.79822 R6 2.01275 -0.00001 0.00000 -0.00004 -0.00004 2.01270 R7 4.21585 0.00007 0.00000 0.00054 0.00054 4.21639 R8 2.63455 0.00000 0.00000 0.00006 0.00006 2.63461 R9 2.25201 0.00005 0.00000 0.00002 0.00002 2.25202 R10 2.63419 0.00011 0.00000 0.00011 0.00011 2.63431 R11 2.25188 0.00020 0.00000 0.00014 0.00014 2.25202 R12 5.38227 -0.00001 0.00000 -0.00140 -0.00140 5.38087 R13 2.59009 0.00006 0.00000 0.00014 0.00014 2.59023 R14 2.63848 0.00002 0.00000 0.00000 0.00000 2.63848 R15 2.02617 -0.00001 0.00000 -0.00002 -0.00002 2.02615 R16 2.86799 0.00001 0.00000 0.00002 0.00002 2.86802 R17 2.59040 -0.00012 0.00000 -0.00009 -0.00009 2.59030 R18 2.02963 -0.00001 0.00000 -0.00001 -0.00001 2.02962 R19 2.94835 -0.00001 0.00000 -0.00003 -0.00003 2.94831 R20 2.04406 0.00001 0.00000 0.00001 0.00001 2.04406 R21 2.05033 0.00000 0.00000 -0.00001 -0.00001 2.05032 R22 2.86804 -0.00001 0.00000 -0.00003 -0.00003 2.86802 R23 2.02962 0.00000 0.00000 -0.00001 -0.00001 2.02961 R24 2.04410 -0.00002 0.00000 -0.00002 -0.00002 2.04408 R25 2.05029 0.00001 0.00000 0.00002 0.00002 2.05031 R26 2.02613 0.00000 0.00000 0.00001 0.00001 2.02614 A1 1.88786 0.00004 0.00000 0.00008 0.00008 1.88794 A2 2.21561 -0.00001 0.00000 -0.00010 -0.00010 2.21551 A3 2.10326 -0.00003 0.00000 -0.00001 -0.00001 2.10324 A4 1.88795 0.00003 0.00000 0.00005 0.00005 1.88800 A5 2.21542 0.00000 0.00000 0.00014 0.00014 2.21556 A6 2.10316 -0.00003 0.00000 -0.00004 -0.00004 2.10312 A7 1.85230 -0.00006 0.00000 -0.00016 -0.00016 1.85214 A8 2.29261 -0.00003 0.00000 0.00002 0.00002 2.29262 A9 2.13823 0.00009 0.00000 0.00015 0.00015 2.13838 A10 1.93213 0.00005 0.00000 0.00011 0.00011 1.93225 A11 1.85240 -0.00007 0.00000 -0.00020 -0.00020 1.85220 A12 2.29260 -0.00001 0.00000 -0.00010 -0.00010 2.29251 A13 1.25697 0.00000 0.00000 0.00024 0.00024 1.25721 A14 2.13813 0.00008 0.00000 0.00030 0.00030 2.13843 A15 1.51594 -0.00001 0.00000 -0.00082 -0.00082 1.51512 A16 1.88192 -0.00001 0.00000 0.00051 0.00051 1.88243 A17 1.27072 0.00002 0.00000 -0.00047 -0.00047 1.27025 A18 1.72830 -0.00001 0.00000 0.00081 0.00081 1.72912 A19 1.49937 -0.00001 0.00000 -0.00052 -0.00052 1.49885 A20 2.07507 0.00000 0.00000 -0.00016 -0.00016 2.07492 A21 2.09464 0.00002 0.00000 0.00020 0.00020 2.09483 A22 2.08586 -0.00001 0.00000 -0.00011 -0.00011 2.08575 A23 2.09676 -0.00002 0.00000 0.00024 0.00024 2.09700 A24 2.03527 0.00002 0.00000 -0.00010 -0.00010 2.03517 A25 2.08015 -0.00001 0.00000 -0.00023 -0.00023 2.07992 A26 1.96305 0.00003 0.00000 -0.00004 -0.00004 1.96301 A27 1.93129 -0.00001 0.00000 -0.00012 -0.00012 1.93117 A28 1.86452 -0.00001 0.00000 0.00029 0.00029 1.86481 A29 1.93856 0.00000 0.00000 0.00006 0.00006 1.93863 A30 1.89857 -0.00002 0.00000 -0.00009 -0.00009 1.89848 A31 1.86327 0.00001 0.00000 -0.00009 -0.00009 1.86318 A32 2.09731 -0.00003 0.00000 -0.00051 -0.00051 2.09680 A33 2.08001 0.00001 0.00000 -0.00001 -0.00001 2.08000 A34 2.03516 0.00001 0.00000 0.00006 0.00006 2.03522 A35 1.96300 -0.00001 0.00000 0.00000 -0.00001 1.96300 A36 1.93873 0.00000 0.00000 -0.00004 -0.00004 1.93868 A37 1.89844 0.00000 0.00000 -0.00002 -0.00002 1.89842 A38 1.93112 0.00000 0.00000 0.00022 0.00022 1.93134 A39 1.86476 0.00002 0.00000 -0.00022 -0.00022 1.86454 A40 1.86322 -0.00001 0.00000 0.00006 0.00006 1.86327 A41 2.07480 0.00002 0.00000 0.00008 0.00008 2.07488 A42 2.08568 0.00000 0.00000 0.00006 0.00006 2.08574 A43 2.09508 -0.00003 0.00000 -0.00017 -0.00017 2.09492 D1 0.00039 -0.00001 0.00000 -0.00039 -0.00039 0.00000 D2 2.72690 -0.00001 0.00000 -0.00003 -0.00003 2.72688 D3 -2.72665 0.00000 0.00000 -0.00031 -0.00031 -2.72696 D4 -0.00013 0.00000 0.00000 0.00006 0.00006 -0.00008 D5 0.08643 0.00001 0.00000 0.00076 0.00076 0.08719 D6 -3.06609 0.00002 0.00000 0.00091 0.00091 -3.06518 D7 1.50271 0.00003 0.00000 0.00001 0.00001 1.50272 D8 2.84510 0.00001 0.00000 0.00066 0.00066 2.84575 D9 -0.30743 0.00001 0.00000 0.00081 0.00081 -0.30662 D10 -2.02180 0.00003 0.00000 -0.00009 -0.00009 -2.02190 D11 -0.08705 0.00000 0.00000 -0.00012 -0.00012 -0.08718 D12 3.06530 0.00000 0.00000 -0.00011 -0.00011 3.06520 D13 -2.84521 -0.00001 0.00000 -0.00051 -0.00051 -2.84572 D14 0.30715 -0.00001 0.00000 -0.00049 -0.00049 0.30666 D15 0.14540 0.00001 0.00000 0.00064 0.00064 0.14604 D16 -3.00577 0.00001 0.00000 0.00062 0.00062 -3.00515 D17 -0.14518 -0.00002 0.00000 -0.00086 -0.00086 -0.14604 D18 3.00614 -0.00002 0.00000 -0.00100 -0.00100 3.00514 D19 -1.37147 -0.00003 0.00000 -0.00088 -0.00088 -1.37235 D20 0.76459 0.00002 0.00000 0.00069 0.00069 0.76528 D21 -1.28755 0.00002 0.00000 0.00108 0.00108 -1.28647 D22 2.91426 0.00003 0.00000 0.00126 0.00126 2.91552 D23 2.65103 -0.00006 0.00000 0.00073 0.00073 2.65177 D24 0.59889 -0.00005 0.00000 0.00112 0.00112 0.60001 D25 -1.48248 -0.00004 0.00000 0.00130 0.00130 -1.48118 D26 -1.48177 0.00002 0.00000 0.00084 0.00084 -1.48093 D27 2.74927 0.00002 0.00000 0.00123 0.00123 2.75050 D28 0.66790 0.00004 0.00000 0.00141 0.00141 0.66931 D29 -2.18749 -0.00001 0.00000 -0.00155 -0.00155 -2.18904 D30 1.36239 0.00001 0.00000 -0.00029 -0.00029 1.36210 D31 -0.59992 -0.00001 0.00000 -0.00079 -0.00079 -0.60072 D32 2.94996 0.00001 0.00000 0.00046 0.00046 2.95043 D33 2.79312 0.00000 0.00000 -0.00049 -0.00049 2.79264 D34 0.05982 0.00002 0.00000 0.00077 0.00077 0.06059 D35 1.31466 0.00000 0.00000 -0.00070 -0.00070 1.31396 D36 -1.57680 0.00001 0.00000 -0.00054 -0.00054 -1.57735 D37 0.00089 -0.00002 0.00000 -0.00060 -0.00060 0.00029 D38 -2.89057 -0.00001 0.00000 -0.00044 -0.00044 -2.89101 D39 2.89232 -0.00002 0.00000 -0.00086 -0.00086 2.89146 D40 0.00085 -0.00001 0.00000 -0.00070 -0.00070 0.00015 D41 -0.56661 -0.00001 0.00000 0.00217 0.00217 -0.56444 D42 -2.74605 -0.00002 0.00000 0.00221 0.00221 -2.74384 D43 1.51526 -0.00002 0.00000 0.00222 0.00222 1.51748 D44 2.97392 0.00002 0.00000 0.00246 0.00246 2.97638 D45 0.79448 0.00001 0.00000 0.00250 0.00250 0.79698 D46 -1.22740 0.00001 0.00000 0.00251 0.00251 -1.22489 D47 0.60008 0.00002 0.00000 -0.00005 -0.00005 0.60003 D48 -2.79302 0.00001 0.00000 -0.00018 -0.00018 -2.79320 D49 -2.95060 0.00000 0.00000 -0.00032 -0.00032 -2.95092 D50 -0.06052 -0.00001 0.00000 -0.00044 -0.00044 -0.06096 D51 0.00282 -0.00002 0.00000 -0.00331 -0.00331 -0.00048 D52 -2.17249 -0.00002 0.00000 -0.00356 -0.00356 -2.17605 D53 2.06491 -0.00001 0.00000 -0.00359 -0.00359 2.06132 D54 2.17827 -0.00001 0.00000 -0.00345 -0.00345 2.17482 D55 0.00295 -0.00001 0.00000 -0.00370 -0.00370 -0.00075 D56 -2.04283 0.00000 0.00000 -0.00373 -0.00373 -2.04656 D57 -2.05908 -0.00002 0.00000 -0.00358 -0.00358 -2.06266 D58 2.04879 -0.00001 0.00000 -0.00384 -0.00384 2.04496 D59 0.00301 -0.00001 0.00000 -0.00387 -0.00387 -0.00086 D60 0.56247 0.00001 0.00000 0.00287 0.00287 0.56534 D61 2.74196 0.00001 0.00000 0.00298 0.00298 2.74494 D62 -1.51937 0.00001 0.00000 0.00304 0.00304 -1.51633 D63 -2.97729 -0.00001 0.00000 0.00164 0.00164 -2.97565 D64 -0.79780 -0.00001 0.00000 0.00175 0.00175 -0.79605 D65 1.22406 -0.00001 0.00000 0.00181 0.00181 1.22586 Item Value Threshold Converged? Maximum Force 0.000205 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.006680 0.001800 NO RMS Displacement 0.001390 0.001200 NO Predicted change in Energy=-3.785484D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.122860 0.654628 -1.220645 2 6 0 -0.363288 -0.691457 -1.133758 3 6 0 -1.642599 -0.886619 -0.414102 4 8 0 -2.051457 0.380560 -0.000811 5 6 0 -1.240157 1.366922 -0.559525 6 8 0 -2.268379 -1.871864 -0.173503 7 8 0 -1.482291 2.529321 -0.457604 8 1 0 0.483751 1.151268 -1.941602 9 1 0 0.018601 -1.452529 -1.773539 10 6 0 0.677170 0.696269 1.435962 11 6 0 0.891869 -1.495511 0.526488 12 6 0 2.201657 -1.183664 -0.173931 13 6 0 1.368381 1.177289 0.354465 14 6 0 2.475132 0.349212 -0.272249 15 6 0 0.432433 -0.675503 1.524188 16 1 0 0.137614 1.370845 2.071117 17 1 0 0.559925 -2.516420 0.493489 18 1 0 2.231784 -1.647569 -1.150609 19 1 0 2.989714 -1.641942 0.414402 20 1 0 1.407350 2.237520 0.187365 21 1 0 2.642366 0.649544 -1.297852 22 1 0 3.385135 0.577176 0.272818 23 1 0 -0.292342 -1.038505 2.225979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370146 0.000000 3 C 2.309883 1.480753 0.000000 4 O 2.298390 2.298413 1.394173 0.000000 5 C 1.480809 2.309885 2.293808 1.394015 0.000000 6 O 3.476049 2.438200 1.191720 2.269426 3.419940 7 O 2.438188 3.476027 3.419976 2.269313 1.191716 8 H 1.065085 2.183054 3.317771 3.284500 2.220023 9 H 2.183074 1.065077 2.219890 3.284497 3.317771 10 C 2.774769 3.100290 3.362975 3.099902 2.847435 11 C 2.950465 2.231219 2.771099 3.529994 3.730748 12 C 3.142977 2.782531 3.863188 4.534947 4.301192 13 C 2.231131 2.950542 3.730471 3.529347 2.770525 14 C 2.782498 3.143537 4.301524 4.534829 3.862853 15 C 3.100275 2.774546 2.847332 3.100097 3.363170 16 H 3.378832 3.843855 3.800213 3.172630 2.969603 17 H 3.668787 2.613570 2.886362 3.931430 4.407889 18 H 3.293837 2.765652 4.016507 4.876627 4.635829 19 H 4.199491 3.813509 4.766053 5.447598 5.281440 20 H 2.613347 3.668710 4.407289 3.930274 2.885322 21 H 2.766308 3.295325 4.636996 4.877155 4.016683 22 H 3.813458 4.199829 5.281351 5.447023 4.765482 23 H 3.843780 3.378360 2.969225 3.172826 3.800456 6 7 8 9 10 6 O 0.000000 7 O 4.479853 0.000000 8 H 4.454180 2.822517 0.000000 9 H 2.822452 4.454154 2.650352 0.000000 10 C 4.226339 3.407190 3.413557 3.918155 0.000000 11 C 3.258650 4.775390 3.641904 2.460604 2.382674 12 C 4.522703 5.238148 3.395256 2.719700 2.906881 13 C 4.775155 3.257879 2.460725 3.642286 1.370689 14 C 5.238686 4.521994 2.719491 3.396275 2.504216 15 C 3.407025 4.226649 3.918089 3.413214 1.396223 16 H 4.619771 3.218786 4.033601 4.771476 1.072193 17 H 2.976514 5.525824 4.403114 2.562092 3.350130 18 H 4.610478 5.632141 3.393343 2.307436 3.821092 19 H 5.295851 6.177269 4.430872 3.694655 3.443642 20 H 5.525237 2.975090 2.562319 4.403434 2.113672 21 H 5.633567 4.610030 2.307760 3.395457 3.367182 22 H 6.177315 5.294924 3.694762 4.431797 2.949603 23 H 3.218187 4.620279 4.771390 4.032896 2.138579 11 12 13 14 15 11 C 0.000000 12 C 1.517689 0.000000 13 C 2.720389 2.558838 0.000000 14 C 2.558848 1.560180 1.517689 0.000000 15 C 1.370730 2.504394 2.382664 2.906862 0.000000 16 H 3.342272 3.978194 2.121119 3.463970 2.138596 17 H 1.074026 2.217426 3.783705 3.530754 2.113663 18 H 2.152010 1.081672 3.315198 2.194964 3.367063 19 H 2.105934 1.084984 3.252749 2.168174 2.950477 20 H 3.783681 3.530716 1.074025 2.217456 3.350113 21 H 3.315677 2.195011 2.152140 1.081679 3.821448 22 H 3.252192 2.168124 2.105730 1.084975 3.442903 23 H 2.121198 3.464199 3.342201 3.978167 1.072185 16 17 18 19 20 16 H 0.000000 17 H 4.216407 0.000000 18 H 4.886296 2.500615 0.000000 19 H 4.467221 2.583572 1.738893 0.000000 20 H 2.431434 4.838573 4.190916 4.195908 0.000000 21 H 4.259579 4.191515 2.338158 2.881558 2.500561 22 H 3.796075 4.195336 2.881988 2.258515 2.583733 23 H 2.452308 2.431484 4.259521 3.797083 4.216306 21 22 23 21 H 0.000000 22 H 1.738950 0.000000 23 H 4.886656 4.466442 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 0.345229 0.684994 1.085782 2 6 0 0.345483 -0.685152 1.085733 3 6 0 1.455972 -1.146776 0.221820 4 8 0 2.002897 0.000318 -0.351561 5 6 0 1.455610 1.147032 0.221854 6 8 0 1.869019 -2.239702 -0.012917 7 8 0 1.868214 2.240151 -0.012746 8 1 0 -0.059262 1.324976 1.834926 9 1 0 -0.058696 -1.325376 1.834828 10 6 0 -0.816989 0.697698 -1.433827 11 6 0 -1.254112 -1.360364 -0.315597 12 6 0 -2.377938 -0.779977 0.523179 13 6 0 -1.253824 1.360025 -0.316112 14 6 0 -2.378009 0.780203 0.522575 15 6 0 -0.816956 -0.698524 -1.433525 16 1 0 -0.272574 1.225599 -2.191804 17 1 0 -1.093527 -2.419475 -0.237946 18 1 0 -2.340786 -1.168543 1.531966 19 1 0 -3.308157 -1.129388 0.087525 20 1 0 -1.092879 2.419098 -0.238721 21 1 0 -2.341650 1.169615 1.531071 22 1 0 -3.307897 1.129127 0.085846 23 1 0 -0.272402 -1.226708 -2.191194 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2366807 0.8949905 0.6725095 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6866695413 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) 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. Keep R1 ints in memory in canonical form, NReq=46074925. SCF Done: E(RHF) = -605.610368165 A.U. after 10 cycles Convg = 0.3568D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037559 -0.000035547 -0.000015426 2 6 0.000007039 0.000037045 -0.000043289 3 6 -0.000026711 0.000028824 0.000028120 4 8 0.000018637 -0.000071624 0.000008546 5 6 0.000023358 0.000009072 -0.000027460 6 8 -0.000001758 -0.000023693 -0.000016671 7 8 -0.000000255 0.000057886 -0.000015344 8 1 -0.000007696 0.000007890 0.000009164 9 1 -0.000001029 -0.000004093 0.000001606 10 6 -0.000015378 0.000024017 0.000022713 11 6 -0.000024731 -0.000008134 0.000050504 12 6 -0.000009840 0.000008481 -0.000013936 13 6 0.000030770 0.000013304 -0.000006629 14 6 -0.000005333 -0.000006015 0.000014071 15 6 0.000067513 -0.000027453 0.000001581 16 1 -0.000015593 -0.000010338 -0.000007510 17 1 -0.000001717 0.000000598 -0.000002165 18 1 -0.000000655 -0.000003158 -0.000004932 19 1 -0.000010461 0.000001002 0.000007268 20 1 0.000007961 0.000000415 0.000012592 21 1 -0.000008854 -0.000000154 0.000003478 22 1 0.000010525 0.000002204 -0.000007721 23 1 0.000001765 -0.000000530 0.000001439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071624 RMS 0.000021836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000055201 RMS 0.000013486 Search for a saddle point. Step number 29 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 14 15 17 18 19 20 21 22 23 24 25 26 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06205 0.00075 0.00911 0.01414 0.01557 Eigenvalues --- 0.01667 0.01853 0.02147 0.02257 0.02522 Eigenvalues --- 0.03526 0.03633 0.03723 0.04156 0.04529 Eigenvalues --- 0.05443 0.05592 0.05826 0.06707 0.07072 Eigenvalues --- 0.08962 0.09138 0.09511 0.09969 0.11789 Eigenvalues --- 0.12187 0.13684 0.13780 0.14667 0.14730 Eigenvalues --- 0.14783 0.15488 0.15782 0.17314 0.19983 Eigenvalues --- 0.21004 0.22660 0.25010 0.26360 0.28346 Eigenvalues --- 0.29083 0.30371 0.31657 0.32538 0.34922 Eigenvalues --- 0.35436 0.35739 0.35912 0.36729 0.36797 Eigenvalues --- 0.36903 0.37435 0.37521 0.37642 0.37929 Eigenvalues --- 0.38424 0.43907 0.47054 0.47908 0.54044 Eigenvalues --- 0.55266 0.93399 1.05120 Eigenvectors required to have negative eigenvalues: R7 R4 D3 D14 D31 1 0.55015 0.53178 -0.17985 -0.15348 0.15121 D9 D41 D8 D2 R1 1 0.14895 0.14272 0.13887 0.13436 -0.12756 RFO step: Lambda0=4.739802653D-08 Lambda=-1.35005963D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00066069 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58920 -0.00002 0.00000 0.00005 0.00005 2.58925 R2 2.79832 -0.00002 0.00000 -0.00008 -0.00008 2.79824 R3 2.01272 -0.00001 0.00000 -0.00003 -0.00003 2.01269 R4 4.21623 0.00002 0.00000 -0.00032 -0.00032 4.21591 R5 2.79822 0.00002 0.00000 -0.00001 -0.00001 2.79821 R6 2.01270 0.00000 0.00000 0.00001 0.00001 2.01271 R7 4.21639 0.00003 0.00000 -0.00029 -0.00029 4.21610 R8 2.63461 -0.00001 0.00000 -0.00001 -0.00001 2.63460 R9 2.25202 0.00002 0.00000 0.00002 0.00002 2.25204 R10 2.63431 0.00005 0.00000 0.00008 0.00008 2.63439 R11 2.25202 0.00006 0.00000 0.00006 0.00006 2.25207 R12 5.38087 0.00002 0.00000 0.00024 0.00024 5.38111 R13 2.59023 0.00001 0.00000 0.00013 0.00013 2.59036 R14 2.63848 0.00001 0.00000 -0.00005 -0.00005 2.63843 R15 2.02615 0.00000 0.00000 -0.00001 -0.00001 2.02614 R16 2.86802 0.00000 0.00000 0.00000 0.00000 2.86802 R17 2.59030 -0.00004 0.00000 -0.00002 -0.00002 2.59028 R18 2.02962 0.00000 0.00000 -0.00001 -0.00001 2.02960 R19 2.94831 0.00001 0.00000 -0.00001 -0.00001 2.94830 R20 2.04406 0.00001 0.00000 0.00001 0.00001 2.04407 R21 2.05032 0.00000 0.00000 0.00000 0.00000 2.05032 R22 2.86802 -0.00001 0.00000 0.00003 0.00003 2.86805 R23 2.02961 0.00000 0.00000 0.00000 0.00000 2.02961 R24 2.04408 0.00000 0.00000 -0.00002 -0.00002 2.04406 R25 2.05031 0.00001 0.00000 0.00001 0.00001 2.05032 R26 2.02614 0.00000 0.00000 0.00000 0.00000 2.02614 A1 1.88794 0.00002 0.00000 0.00007 0.00007 1.88802 A2 2.21551 0.00000 0.00000 -0.00001 -0.00001 2.21550 A3 2.10324 -0.00002 0.00000 -0.00014 -0.00014 2.10311 A4 1.88800 0.00000 0.00000 -0.00002 -0.00002 1.88798 A5 2.21556 0.00000 0.00000 0.00000 0.00000 2.21557 A6 2.10312 0.00000 0.00000 -0.00003 -0.00003 2.10309 A7 1.85214 0.00000 0.00000 -0.00006 -0.00006 1.85208 A8 2.29262 -0.00002 0.00000 -0.00006 -0.00006 2.29256 A9 2.13838 0.00002 0.00000 0.00012 0.00012 2.13849 A10 1.93225 0.00000 0.00000 0.00007 0.00007 1.93231 A11 1.85220 -0.00002 0.00000 -0.00010 -0.00010 1.85210 A12 2.29251 -0.00001 0.00000 -0.00005 -0.00005 2.29245 A13 1.25721 0.00002 0.00000 -0.00014 -0.00014 1.25707 A14 2.13843 0.00003 0.00000 0.00016 0.00016 2.13858 A15 1.51512 -0.00002 0.00000 0.00015 0.00015 1.51527 A16 1.88243 0.00000 0.00000 -0.00002 -0.00002 1.88241 A17 1.27025 -0.00002 0.00000 0.00013 0.00013 1.27038 A18 1.72912 0.00000 0.00000 -0.00031 -0.00031 1.72880 A19 1.49885 0.00002 0.00000 0.00007 0.00007 1.49892 A20 2.07492 0.00000 0.00000 0.00001 0.00001 2.07493 A21 2.09483 0.00001 0.00000 0.00004 0.00004 2.09487 A22 2.08575 -0.00001 0.00000 -0.00008 -0.00008 2.08567 A23 2.09700 -0.00001 0.00000 -0.00028 -0.00028 2.09672 A24 2.03517 0.00000 0.00000 0.00006 0.00006 2.03523 A25 2.07992 0.00001 0.00000 -0.00004 -0.00004 2.07989 A26 1.96301 0.00001 0.00000 0.00004 0.00004 1.96305 A27 1.93117 0.00000 0.00000 0.00009 0.00009 1.93126 A28 1.86481 -0.00001 0.00000 -0.00013 -0.00013 1.86468 A29 1.93863 0.00000 0.00000 0.00002 0.00002 1.93865 A30 1.89848 0.00000 0.00000 -0.00009 -0.00009 1.89839 A31 1.86318 0.00000 0.00000 0.00005 0.00005 1.86323 A32 2.09680 -0.00001 0.00000 0.00003 0.00003 2.09682 A33 2.08000 0.00000 0.00000 -0.00007 -0.00007 2.07993 A34 2.03522 0.00001 0.00000 -0.00006 -0.00006 2.03516 A35 1.96300 0.00000 0.00000 -0.00004 -0.00004 1.96296 A36 1.93868 0.00000 0.00000 -0.00002 -0.00002 1.93867 A37 1.89842 0.00000 0.00000 0.00000 0.00000 1.89842 A38 1.93134 -0.00001 0.00000 -0.00007 -0.00007 1.93127 A39 1.86454 0.00001 0.00000 0.00018 0.00018 1.86472 A40 1.86327 0.00000 0.00000 -0.00005 -0.00005 1.86322 A41 2.07488 0.00001 0.00000 -0.00001 -0.00001 2.07487 A42 2.08574 0.00000 0.00000 0.00001 0.00001 2.08574 A43 2.09492 -0.00001 0.00000 0.00001 0.00001 2.09492 D1 0.00000 0.00000 0.00000 0.00003 0.00003 0.00003 D2 2.72688 0.00000 0.00000 -0.00008 -0.00008 2.72680 D3 -2.72696 0.00000 0.00000 0.00023 0.00023 -2.72672 D4 -0.00008 0.00000 0.00000 0.00013 0.00013 0.00005 D5 0.08719 0.00000 0.00000 0.00010 0.00010 0.08729 D6 -3.06518 0.00001 0.00000 0.00013 0.00013 -3.06505 D7 1.50272 -0.00001 0.00000 0.00026 0.00026 1.50298 D8 2.84575 0.00000 0.00000 -0.00006 -0.00006 2.84570 D9 -0.30662 0.00001 0.00000 -0.00003 -0.00003 -0.30665 D10 -2.02190 0.00000 0.00000 0.00010 0.00010 -2.02179 D11 -0.08718 0.00000 0.00000 -0.00015 -0.00015 -0.08733 D12 3.06520 -0.00001 0.00000 -0.00017 -0.00017 3.06503 D13 -2.84572 0.00000 0.00000 -0.00006 -0.00006 -2.84577 D14 0.30666 -0.00001 0.00000 -0.00007 -0.00007 0.30658 D15 0.14604 0.00000 0.00000 0.00023 0.00023 0.14627 D16 -3.00515 0.00001 0.00000 0.00024 0.00024 -3.00491 D17 -0.14604 0.00000 0.00000 -0.00021 -0.00021 -0.14625 D18 3.00514 -0.00001 0.00000 -0.00023 -0.00023 3.00492 D19 -1.37235 -0.00002 0.00000 -0.00013 -0.00012 -1.37248 D20 0.76528 -0.00001 0.00000 -0.00042 -0.00042 0.76486 D21 -1.28647 -0.00001 0.00000 -0.00052 -0.00052 -1.28699 D22 2.91552 0.00000 0.00000 -0.00045 -0.00045 2.91508 D23 2.65177 -0.00003 0.00000 -0.00057 -0.00057 2.65120 D24 0.60001 -0.00003 0.00000 -0.00066 -0.00066 0.59935 D25 -1.48118 -0.00002 0.00000 -0.00059 -0.00059 -1.48177 D26 -1.48093 0.00000 0.00000 -0.00035 -0.00035 -1.48128 D27 2.75050 0.00000 0.00000 -0.00045 -0.00045 2.75005 D28 0.66931 0.00001 0.00000 -0.00037 -0.00037 0.66893 D29 -2.18904 0.00002 0.00000 0.00030 0.00030 -2.18875 D30 1.36210 0.00001 0.00000 0.00061 0.00061 1.36271 D31 -0.60072 0.00001 0.00000 -0.00001 -0.00001 -0.60072 D32 2.95043 0.00001 0.00000 0.00030 0.00030 2.95073 D33 2.79264 0.00002 0.00000 0.00014 0.00014 2.79277 D34 0.06059 0.00001 0.00000 0.00045 0.00045 0.06104 D35 1.31396 -0.00004 0.00000 0.00013 0.00013 1.31409 D36 -1.57735 -0.00002 0.00000 0.00010 0.00010 -1.57725 D37 0.00029 -0.00002 0.00000 0.00015 0.00015 0.00045 D38 -2.89101 0.00000 0.00000 0.00012 0.00012 -2.89089 D39 2.89146 -0.00002 0.00000 0.00002 0.00002 2.89148 D40 0.00015 0.00000 0.00000 -0.00001 -0.00001 0.00014 D41 -0.56444 0.00001 0.00000 -0.00121 -0.00121 -0.56564 D42 -2.74384 0.00000 0.00000 -0.00133 -0.00133 -2.74517 D43 1.51748 0.00000 0.00000 -0.00137 -0.00137 1.51611 D44 2.97638 0.00000 0.00000 -0.00053 -0.00053 2.97585 D45 0.79698 0.00000 0.00000 -0.00066 -0.00066 0.79632 D46 -1.22489 0.00000 0.00000 -0.00070 -0.00070 -1.22559 D47 0.60003 0.00001 0.00000 0.00044 0.00044 0.60047 D48 -2.79320 -0.00001 0.00000 0.00047 0.00047 -2.79272 D49 -2.95092 0.00001 0.00000 -0.00023 -0.00023 -2.95115 D50 -0.06096 -0.00001 0.00000 -0.00020 -0.00020 -0.06116 D51 -0.00048 -0.00001 0.00000 0.00127 0.00127 0.00079 D52 -2.17605 0.00000 0.00000 0.00141 0.00141 -2.17465 D53 2.06132 0.00000 0.00000 0.00147 0.00147 2.06279 D54 2.17482 -0.00001 0.00000 0.00144 0.00144 2.17626 D55 -0.00075 0.00000 0.00000 0.00157 0.00157 0.00082 D56 -2.04656 0.00000 0.00000 0.00164 0.00164 -2.04492 D57 -2.06266 0.00000 0.00000 0.00146 0.00146 -2.06120 D58 2.04496 0.00001 0.00000 0.00159 0.00159 2.04655 D59 -0.00086 0.00001 0.00000 0.00166 0.00166 0.00080 D60 0.56534 0.00000 0.00000 -0.00079 -0.00079 0.56455 D61 2.74494 -0.00001 0.00000 -0.00089 -0.00089 2.74405 D62 -1.51633 -0.00001 0.00000 -0.00088 -0.00088 -1.51721 D63 -2.97565 0.00000 0.00000 -0.00109 -0.00109 -2.97675 D64 -0.79605 0.00000 0.00000 -0.00120 -0.00120 -0.79725 D65 1.22586 0.00000 0.00000 -0.00119 -0.00119 1.22468 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.002698 0.001800 NO RMS Displacement 0.000661 0.001200 YES Predicted change in Energy=-4.378908D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.122976 0.655042 -1.220365 2 6 0 -0.363056 -0.691164 -1.133996 3 6 0 -1.642402 -0.886905 -0.414573 4 8 0 -2.051468 0.380028 -0.000747 5 6 0 -1.240449 1.366868 -0.559136 6 8 0 -2.267992 -1.872425 -0.174561 7 8 0 -1.482844 2.529222 -0.456981 8 1 0 0.483427 1.152116 -1.941176 9 1 0 0.019046 -1.451896 -1.774060 10 6 0 0.677463 0.696356 1.436014 11 6 0 0.891470 -1.495403 0.526429 12 6 0 2.201615 -1.183862 -0.173459 13 6 0 1.368589 1.177287 0.354336 14 6 0 2.474979 0.348965 -0.272732 15 6 0 0.432353 -0.675323 1.524203 16 1 0 0.138131 1.370988 2.071295 17 1 0 0.559386 -2.516264 0.493565 18 1 0 2.232511 -1.648524 -1.149757 19 1 0 2.989320 -1.641512 0.415830 20 1 0 1.408013 2.237546 0.187529 21 1 0 2.641373 0.648788 -1.298612 22 1 0 3.385460 0.577200 0.271435 23 1 0 -0.292439 -1.038161 2.226064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370170 0.000000 3 C 2.309882 1.480746 0.000000 4 O 2.298300 2.298356 1.394169 0.000000 5 C 1.480766 2.309930 2.293896 1.394060 0.000000 6 O 3.476045 2.438170 1.191729 2.269501 3.420053 7 O 2.438144 3.476084 3.420115 2.269475 1.191746 8 H 1.065071 2.183060 3.317721 3.284368 2.219887 9 H 2.183102 1.065081 2.219871 3.284450 3.317801 10 C 2.774664 3.100459 3.363505 3.100228 2.847560 11 C 2.950390 2.231064 2.770606 3.529311 3.730432 12 C 3.143453 2.782610 3.863002 4.534787 4.301485 13 C 2.230961 2.950396 3.730708 3.529659 2.770821 14 C 2.782275 3.142942 4.301199 4.534717 3.862972 15 C 3.100147 2.774698 2.847496 3.099775 3.362903 16 H 3.378725 3.844158 3.801042 3.173279 2.969792 17 H 3.668835 2.613588 2.885722 3.930573 4.407527 18 H 3.295408 2.766542 4.016903 4.877265 4.637119 19 H 4.199724 3.813601 4.765695 5.446990 5.281274 20 H 2.613506 3.668849 4.407920 3.931136 2.886164 21 H 2.765463 3.293807 4.635796 4.876417 4.016343 22 H 3.813219 4.199446 5.281439 5.447306 4.765758 23 H 3.843635 3.378668 2.969553 3.172401 3.800030 6 7 8 9 10 6 O 0.000000 7 O 4.480035 0.000000 8 H 4.454108 2.822317 0.000000 9 H 2.822372 4.454175 2.650370 0.000000 10 C 4.227091 3.407309 3.413324 3.918301 0.000000 11 C 3.258179 4.775150 3.642105 2.460745 2.382635 12 C 4.522334 5.238569 3.396143 2.719811 2.906658 13 C 4.775478 3.258317 2.460390 3.641970 1.370758 14 C 5.238318 4.522369 2.719381 3.395393 2.504307 15 C 3.407450 4.226367 3.918034 3.413566 1.396195 16 H 4.620933 3.218888 4.033243 4.771752 1.072189 17 H 2.975733 5.525501 4.403492 2.562610 3.350087 18 H 4.610386 5.633592 3.395471 2.308212 3.821367 19 H 5.295395 6.177141 4.431629 3.695146 3.442541 20 H 5.525937 2.976159 2.562109 4.403300 2.113690 21 H 5.632217 4.610156 2.307154 3.393454 3.367104 22 H 6.177466 5.295409 3.694316 4.431030 2.950201 23 H 3.218976 4.619742 4.771286 4.033509 2.138560 11 12 13 14 15 11 C 0.000000 12 C 1.517690 0.000000 13 C 2.720392 2.558813 0.000000 14 C 2.558877 1.560173 1.517705 0.000000 15 C 1.370720 2.504188 2.382707 2.906967 0.000000 16 H 3.342204 3.977957 2.121201 3.464080 2.138519 17 H 1.074019 2.217461 3.783717 3.530756 2.113626 18 H 2.152077 1.081676 3.315699 2.194977 3.367157 19 H 2.105839 1.084982 3.252104 2.168101 2.949592 20 H 3.783726 3.530743 1.074024 2.217430 3.350137 21 H 3.315191 2.194985 2.152098 1.081670 3.821168 22 H 3.252797 2.168123 2.105883 1.084981 3.443701 23 H 2.121195 3.463993 3.342244 3.978279 1.072187 16 17 18 19 20 16 H 0.000000 17 H 4.216327 0.000000 18 H 4.886620 2.500565 0.000000 19 H 4.465983 2.583760 1.738928 0.000000 20 H 2.431481 4.838650 4.191619 4.195205 0.000000 21 H 4.259585 4.190957 2.338154 2.881987 2.500789 22 H 3.796675 4.195897 2.881479 2.258419 2.583425 23 H 2.452212 2.431450 4.259587 3.796173 4.216328 21 22 23 21 H 0.000000 22 H 1.738918 0.000000 23 H 4.886348 4.467315 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 0.345397 0.685081 1.085625 2 6 0 0.345399 -0.685090 1.085686 3 6 0 1.455826 -1.146959 0.221835 4 8 0 2.002778 0.000028 -0.351725 5 6 0 1.455799 1.146937 0.221703 6 8 0 1.868743 -2.239996 -0.012660 7 8 0 1.868577 2.240039 -0.012817 8 1 0 -0.058817 1.325184 1.834794 9 1 0 -0.058834 -1.325186 1.834866 10 6 0 -0.817375 0.698365 -1.433610 11 6 0 -1.253694 -1.360176 -0.316029 12 6 0 -2.377966 -0.780368 0.522551 13 6 0 -1.254072 1.360216 -0.315475 14 6 0 -2.377834 0.779805 0.523400 15 6 0 -0.816925 -0.697829 -1.433796 16 1 0 -0.273241 1.226618 -2.191539 17 1 0 -1.092955 -2.419293 -0.238897 18 1 0 -2.341682 -1.169903 1.530999 19 1 0 -3.307893 -1.129160 0.085784 20 1 0 -1.093630 2.419357 -0.237969 21 1 0 -2.340656 1.168251 1.532230 22 1 0 -3.308044 1.129259 0.087766 23 1 0 -0.272364 -1.225594 -2.191756 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2366335 0.8950018 0.6725024 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6840414888 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) 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. Keep R1 ints in memory in canonical form, NReq=46074925. SCF Done: E(RHF) = -605.610368185 A.U. after 9 cycles Convg = 0.6674D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022568 -0.000004227 -0.000018068 2 6 0.000017100 0.000006072 -0.000001602 3 6 -0.000005976 0.000029433 0.000003941 4 8 -0.000021961 -0.000027655 0.000024802 5 6 0.000018126 0.000012926 -0.000019052 6 8 -0.000007597 0.000003162 -0.000004603 7 8 -0.000011530 -0.000018584 -0.000000129 8 1 -0.000003111 0.000006503 -0.000009609 9 1 0.000002380 -0.000000016 -0.000000770 10 6 -0.000019128 0.000005652 0.000002626 11 6 0.000010255 -0.000014856 0.000019188 12 6 0.000002658 -0.000000242 -0.000013732 13 6 0.000014566 -0.000008680 0.000018124 14 6 -0.000007935 -0.000006621 0.000004581 15 6 0.000026416 0.000009979 0.000026445 16 1 -0.000003628 0.000002014 -0.000004612 17 1 -0.000007403 -0.000001727 -0.000017622 18 1 -0.000006017 0.000002282 -0.000002671 19 1 -0.000007403 -0.000009558 0.000000069 20 1 -0.000006162 0.000000478 -0.000003946 21 1 -0.000003913 0.000003859 -0.000003403 22 1 -0.000002873 0.000005566 -0.000001218 23 1 0.000000567 0.000004241 0.000001259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029433 RMS 0.000011938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000031290 RMS 0.000008562 Search for a saddle point. Step number 30 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 14 15 17 18 19 20 21 22 23 24 25 26 27 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05872 0.00119 0.00905 0.01394 0.01537 Eigenvalues --- 0.01711 0.01831 0.02184 0.02267 0.02551 Eigenvalues --- 0.03476 0.03580 0.03692 0.04232 0.04592 Eigenvalues --- 0.05430 0.05543 0.05744 0.06697 0.07130 Eigenvalues --- 0.08928 0.09132 0.09514 0.09999 0.11814 Eigenvalues --- 0.12255 0.13596 0.13778 0.14649 0.14734 Eigenvalues --- 0.14786 0.15492 0.15787 0.17461 0.19963 Eigenvalues --- 0.20923 0.22668 0.25001 0.26349 0.28351 Eigenvalues --- 0.29128 0.30373 0.31669 0.32536 0.34922 Eigenvalues --- 0.35436 0.35744 0.35913 0.36730 0.36808 Eigenvalues --- 0.36948 0.37433 0.37520 0.37647 0.37927 Eigenvalues --- 0.38294 0.43995 0.47078 0.47913 0.54045 Eigenvalues --- 0.55266 0.93403 1.05119 Eigenvectors required to have negative eigenvalues: R7 R4 D3 D9 D14 1 0.55281 0.53692 -0.18388 0.15872 -0.15075 D31 D8 D2 D41 R1 1 0.14557 0.14240 0.13668 0.13586 -0.12810 RFO step: Lambda0=1.635115928D-09 Lambda=-6.84989481D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00016072 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58925 -0.00001 0.00000 0.00002 0.00002 2.58927 R2 2.79824 0.00002 0.00000 0.00001 0.00001 2.79825 R3 2.01269 0.00001 0.00000 0.00002 0.00002 2.01271 R4 4.21591 -0.00001 0.00000 -0.00011 -0.00011 4.21579 R5 2.79821 0.00002 0.00000 0.00004 0.00004 2.79825 R6 2.01271 0.00000 0.00000 0.00000 0.00000 2.01271 R7 4.21610 0.00001 0.00000 -0.00015 -0.00015 4.21595 R8 2.63460 -0.00002 0.00000 -0.00005 -0.00005 2.63455 R9 2.25204 0.00000 0.00000 0.00000 0.00000 2.25204 R10 2.63439 0.00002 0.00000 0.00002 0.00002 2.63441 R11 2.25207 -0.00002 0.00000 -0.00003 -0.00003 2.25204 R12 5.38111 0.00001 0.00000 0.00022 0.00022 5.38133 R13 2.59036 -0.00002 0.00000 -0.00001 -0.00001 2.59035 R14 2.63843 0.00000 0.00000 -0.00002 -0.00002 2.63841 R15 2.02614 0.00000 0.00000 0.00000 0.00000 2.02615 R16 2.86802 0.00000 0.00000 0.00000 0.00000 2.86802 R17 2.59028 0.00001 0.00000 0.00008 0.00008 2.59036 R18 2.02960 0.00000 0.00000 0.00001 0.00001 2.02961 R19 2.94830 0.00001 0.00000 0.00002 0.00002 2.94832 R20 2.04407 0.00000 0.00000 0.00000 0.00000 2.04407 R21 2.05032 0.00000 0.00000 0.00000 0.00000 2.05032 R22 2.86805 -0.00001 0.00000 0.00000 0.00000 2.86805 R23 2.02961 0.00000 0.00000 0.00000 0.00000 2.02961 R24 2.04406 0.00000 0.00000 0.00001 0.00001 2.04407 R25 2.05032 0.00000 0.00000 -0.00001 -0.00001 2.05031 R26 2.02614 0.00000 0.00000 0.00000 0.00000 2.02614 A1 1.88802 -0.00001 0.00000 -0.00008 -0.00008 1.88794 A2 2.21550 0.00001 0.00000 0.00005 0.00005 2.21556 A3 2.10311 0.00000 0.00000 -0.00001 -0.00001 2.10309 A4 1.88798 0.00000 0.00000 0.00001 0.00001 1.88799 A5 2.21557 0.00000 0.00000 -0.00003 -0.00003 2.21553 A6 2.10309 0.00000 0.00000 -0.00003 -0.00003 2.10307 A7 1.85208 0.00002 0.00000 0.00003 0.00003 1.85211 A8 2.29256 0.00000 0.00000 0.00000 0.00000 2.29257 A9 2.13849 -0.00001 0.00000 -0.00004 -0.00004 2.13846 A10 1.93231 -0.00002 0.00000 -0.00008 -0.00008 1.93224 A11 1.85210 0.00001 0.00000 0.00008 0.00008 1.85218 A12 2.29245 0.00000 0.00000 0.00000 0.00000 2.29246 A13 1.25707 0.00002 0.00000 0.00000 0.00000 1.25707 A14 2.13858 -0.00001 0.00000 -0.00009 -0.00009 2.13850 A15 1.51527 -0.00001 0.00000 -0.00012 -0.00012 1.51516 A16 1.88241 0.00000 0.00000 0.00009 0.00009 1.88250 A17 1.27038 -0.00002 0.00000 -0.00011 -0.00011 1.27027 A18 1.72880 0.00001 0.00000 0.00009 0.00009 1.72889 A19 1.49892 0.00001 0.00000 0.00006 0.00006 1.49898 A20 2.07493 0.00000 0.00000 -0.00004 -0.00004 2.07489 A21 2.09487 0.00000 0.00000 0.00002 0.00002 2.09489 A22 2.08567 0.00000 0.00000 0.00004 0.00004 2.08571 A23 2.09672 0.00000 0.00000 0.00002 0.00002 2.09674 A24 2.03523 -0.00001 0.00000 -0.00002 -0.00002 2.03521 A25 2.07989 0.00001 0.00000 0.00009 0.00009 2.07997 A26 1.96305 -0.00001 0.00000 -0.00005 -0.00005 1.96300 A27 1.93126 0.00000 0.00000 -0.00002 -0.00002 1.93124 A28 1.86468 -0.00001 0.00000 -0.00002 -0.00002 1.86467 A29 1.93865 0.00000 0.00000 -0.00001 -0.00001 1.93864 A30 1.89839 0.00001 0.00000 0.00009 0.00009 1.89848 A31 1.86323 0.00000 0.00000 0.00001 0.00001 1.86324 A32 2.09682 0.00001 0.00000 0.00000 0.00000 2.09682 A33 2.07993 -0.00001 0.00000 0.00000 0.00000 2.07993 A34 2.03516 0.00000 0.00000 0.00002 0.00002 2.03518 A35 1.96296 0.00000 0.00000 0.00003 0.00003 1.96299 A36 1.93867 0.00000 0.00000 -0.00004 -0.00004 1.93863 A37 1.89842 0.00001 0.00000 0.00007 0.00007 1.89849 A38 1.93127 -0.00001 0.00000 -0.00008 -0.00008 1.93119 A39 1.86472 0.00000 0.00000 0.00001 0.00001 1.86474 A40 1.86322 0.00000 0.00000 0.00000 0.00000 1.86323 A41 2.07487 0.00000 0.00000 0.00002 0.00002 2.07489 A42 2.08574 0.00000 0.00000 -0.00005 -0.00005 2.08570 A43 2.09492 0.00000 0.00000 -0.00001 -0.00001 2.09492 D1 0.00003 0.00000 0.00000 0.00003 0.00003 0.00005 D2 2.72680 0.00000 0.00000 -0.00011 -0.00011 2.72668 D3 -2.72672 0.00001 0.00000 0.00013 0.00013 -2.72659 D4 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00004 D5 0.08729 0.00000 0.00000 0.00009 0.00009 0.08738 D6 -3.06505 0.00000 0.00000 0.00006 0.00006 -3.06500 D7 1.50298 -0.00001 0.00000 -0.00007 -0.00007 1.50291 D8 2.84570 0.00000 0.00000 0.00002 0.00002 2.84571 D9 -0.30665 0.00001 0.00000 -0.00002 -0.00002 -0.30667 D10 -2.02179 -0.00001 0.00000 -0.00014 -0.00014 -2.02194 D11 -0.08733 -0.00001 0.00000 -0.00014 -0.00014 -0.08746 D12 3.06503 -0.00001 0.00000 -0.00019 -0.00019 3.06485 D13 -2.84577 0.00000 0.00000 -0.00001 -0.00001 -2.84578 D14 0.30658 0.00000 0.00000 -0.00006 -0.00006 0.30653 D15 0.14627 0.00000 0.00000 0.00019 0.00019 0.14646 D16 -3.00491 0.00000 0.00000 0.00024 0.00024 -3.00467 D17 -0.14625 0.00000 0.00000 -0.00018 -0.00018 -0.14643 D18 3.00492 -0.00001 0.00000 -0.00015 -0.00015 3.00477 D19 -1.37248 -0.00001 0.00000 -0.00013 -0.00013 -1.37261 D20 0.76486 -0.00001 0.00000 -0.00006 -0.00006 0.76480 D21 -1.28699 -0.00001 0.00000 0.00001 0.00001 -1.28698 D22 2.91508 -0.00001 0.00000 -0.00003 -0.00003 2.91504 D23 2.65120 0.00000 0.00000 0.00007 0.00007 2.65127 D24 0.59935 0.00000 0.00000 0.00014 0.00014 0.59949 D25 -1.48177 0.00000 0.00000 0.00010 0.00010 -1.48167 D26 -1.48128 -0.00001 0.00000 -0.00005 -0.00005 -1.48133 D27 2.75005 -0.00001 0.00000 0.00002 0.00002 2.75008 D28 0.66893 -0.00001 0.00000 -0.00002 -0.00002 0.66891 D29 -2.18875 0.00001 0.00000 0.00000 0.00000 -2.18874 D30 1.36271 0.00000 0.00000 -0.00006 -0.00006 1.36264 D31 -0.60072 0.00001 0.00000 0.00007 0.00007 -0.60066 D32 2.95073 0.00000 0.00000 0.00000 0.00000 2.95073 D33 2.79277 0.00001 0.00000 0.00001 0.00001 2.79278 D34 0.06104 0.00000 0.00000 -0.00006 -0.00006 0.06098 D35 1.31409 -0.00003 0.00000 -0.00029 -0.00029 1.31380 D36 -1.57725 -0.00002 0.00000 -0.00015 -0.00015 -1.57739 D37 0.00045 -0.00001 0.00000 -0.00021 -0.00021 0.00023 D38 -2.89089 0.00000 0.00000 -0.00007 -0.00007 -2.89096 D39 2.89148 -0.00001 0.00000 -0.00016 -0.00016 2.89132 D40 0.00014 0.00000 0.00000 -0.00002 -0.00002 0.00013 D41 -0.56564 0.00001 0.00000 0.00017 0.00017 -0.56547 D42 -2.74517 0.00001 0.00000 0.00024 0.00024 -2.74493 D43 1.51611 0.00001 0.00000 0.00024 0.00024 1.51635 D44 2.97585 -0.00001 0.00000 -0.00009 -0.00009 2.97575 D45 0.79632 -0.00001 0.00000 -0.00003 -0.00003 0.79629 D46 -1.22559 0.00000 0.00000 -0.00002 -0.00002 -1.22561 D47 0.60047 0.00000 0.00000 0.00011 0.00011 0.60058 D48 -2.79272 -0.00001 0.00000 -0.00004 -0.00004 -2.79276 D49 -2.95115 0.00002 0.00000 0.00036 0.00036 -2.95079 D50 -0.06116 0.00000 0.00000 0.00021 0.00021 -0.06095 D51 0.00079 0.00000 0.00000 -0.00029 -0.00029 0.00050 D52 -2.17465 0.00000 0.00000 -0.00018 -0.00018 -2.17482 D53 2.06279 0.00000 0.00000 -0.00020 -0.00020 2.06259 D54 2.17626 -0.00001 0.00000 -0.00035 -0.00035 2.17590 D55 0.00082 0.00000 0.00000 -0.00025 -0.00025 0.00058 D56 -2.04492 0.00000 0.00000 -0.00027 -0.00027 -2.04519 D57 -2.06120 0.00000 0.00000 -0.00029 -0.00029 -2.06149 D58 2.04655 0.00001 0.00000 -0.00018 -0.00018 2.04637 D59 0.00080 0.00000 0.00000 -0.00021 -0.00021 0.00060 D60 0.56455 0.00000 0.00000 0.00022 0.00022 0.56477 D61 2.74405 0.00000 0.00000 0.00013 0.00013 2.74418 D62 -1.51721 -0.00001 0.00000 0.00010 0.00010 -1.51711 D63 -2.97675 0.00001 0.00000 0.00028 0.00028 -2.97647 D64 -0.79725 0.00001 0.00000 0.00019 0.00019 -0.79706 D65 1.22468 0.00000 0.00000 0.00016 0.00016 1.22484 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000668 0.001800 YES RMS Displacement 0.000161 0.001200 YES Predicted change in Energy=-3.343219D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3702 -DE/DX = 0.0 ! ! R2 R(1,5) 1.4808 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0651 -DE/DX = 0.0 ! ! R4 R(1,13) 2.231 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4807 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0651 -DE/DX = 0.0 ! ! R7 R(2,11) 2.2311 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3942 -DE/DX = 0.0 ! ! R9 R(3,6) 1.1917 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3941 -DE/DX = 0.0 ! ! R11 R(5,7) 1.1917 -DE/DX = 0.0 ! ! R12 R(5,10) 2.8476 -DE/DX = 0.0 ! ! R13 R(10,13) 1.3708 -DE/DX = 0.0 ! ! R14 R(10,15) 1.3962 -DE/DX = 0.0 ! ! R15 R(10,16) 1.0722 -DE/DX = 0.0 ! ! R16 R(11,12) 1.5177 -DE/DX = 0.0 ! ! R17 R(11,15) 1.3707 -DE/DX = 0.0 ! ! R18 R(11,17) 1.074 -DE/DX = 0.0 ! ! R19 R(12,14) 1.5602 -DE/DX = 0.0 ! ! R20 R(12,18) 1.0817 -DE/DX = 0.0 ! ! R21 R(12,19) 1.085 -DE/DX = 0.0 ! ! R22 R(13,14) 1.5177 -DE/DX = 0.0 ! ! R23 R(13,20) 1.074 -DE/DX = 0.0 ! ! R24 R(14,21) 1.0817 -DE/DX = 0.0 ! ! R25 R(14,22) 1.085 -DE/DX = 0.0 ! ! R26 R(15,23) 1.0722 -DE/DX = 0.0 ! ! A1 A(2,1,5) 108.1755 -DE/DX = 0.0 ! ! A2 A(2,1,8) 126.9391 -DE/DX = 0.0 ! ! A3 A(5,1,8) 120.4991 -DE/DX = 0.0 ! ! A4 A(1,2,3) 108.1733 -DE/DX = 0.0 ! ! A5 A(1,2,9) 126.9426 -DE/DX = 0.0 ! ! A6 A(3,2,9) 120.4984 -DE/DX = 0.0 ! ! A7 A(2,3,4) 106.1165 -DE/DX = 0.0 ! ! A8 A(2,3,6) 131.3542 -DE/DX = 0.0 ! ! A9 A(4,3,6) 122.5265 -DE/DX = 0.0 ! ! A10 A(3,4,5) 110.7135 -DE/DX = 0.0 ! ! A11 A(1,5,4) 106.1174 -DE/DX = 0.0 ! ! A12 A(1,5,7) 131.348 -DE/DX = 0.0 ! ! A13 A(1,5,10) 72.0248 -DE/DX = 0.0 ! ! A14 A(4,5,7) 122.5318 -DE/DX = 0.0 ! ! A15 A(4,5,10) 86.8188 -DE/DX = 0.0 ! ! A16 A(7,5,10) 107.8541 -DE/DX = 0.0 ! ! A17 A(5,10,13) 72.7874 -DE/DX = 0.0 ! ! A18 A(5,10,15) 99.053 -DE/DX = 0.0 ! ! A19 A(5,10,16) 85.8817 -DE/DX = 0.0 ! ! A20 A(13,10,15) 118.8846 -DE/DX = 0.0 ! ! A21 A(13,10,16) 120.0274 -DE/DX = 0.0 ! ! A22 A(15,10,16) 119.5003 -DE/DX = 0.0 ! ! A23 A(12,11,15) 120.1333 -DE/DX = 0.0 ! ! A24 A(12,11,17) 116.6101 -DE/DX = 0.0 ! ! A25 A(15,11,17) 119.1687 -DE/DX = 0.0 ! ! A26 A(11,12,14) 112.4744 -DE/DX = 0.0 ! ! A27 A(11,12,18) 110.6528 -DE/DX = 0.0 ! ! A28 A(11,12,19) 106.8384 -DE/DX = 0.0 ! ! A29 A(14,12,18) 111.0763 -DE/DX = 0.0 ! ! A30 A(14,12,19) 108.7696 -DE/DX = 0.0 ! ! A31 A(18,12,19) 106.7554 -DE/DX = 0.0 ! ! A32 A(10,13,14) 120.1391 -DE/DX = 0.0 ! ! A33 A(10,13,20) 119.171 -DE/DX = 0.0 ! ! A34 A(14,13,20) 116.6058 -DE/DX = 0.0 ! ! A35 A(12,14,13) 112.4693 -DE/DX = 0.0 ! ! A36 A(12,14,21) 111.0773 -DE/DX = 0.0 ! ! A37 A(12,14,22) 108.7713 -DE/DX = 0.0 ! ! A38 A(13,14,21) 110.6537 -DE/DX = 0.0 ! ! A39 A(13,14,22) 106.8408 -DE/DX = 0.0 ! ! A40 A(21,14,22) 106.7549 -DE/DX = 0.0 ! ! A41 A(10,15,11) 118.8815 -DE/DX = 0.0 ! ! A42 A(10,15,23) 119.5044 -DE/DX = 0.0 ! ! A43 A(11,15,23) 120.0303 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.0016 -DE/DX = 0.0 ! ! D2 D(5,1,2,9) 156.234 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -156.2297 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0028 -DE/DX = 0.0 ! ! D5 D(2,1,5,4) 5.0012 -DE/DX = 0.0 ! ! D6 D(2,1,5,7) -175.6146 -DE/DX = 0.0 ! ! D7 D(2,1,5,10) 86.1146 -DE/DX = 0.0 ! ! D8 D(8,1,5,4) 163.0464 -DE/DX = 0.0 ! ! D9 D(8,1,5,7) -17.5695 -DE/DX = 0.0 ! ! D10 D(8,1,5,10) -115.8403 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -5.0034 -DE/DX = 0.0 ! ! D12 D(1,2,3,6) 175.6134 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) -163.0508 -DE/DX = 0.0 ! ! D14 D(9,2,3,6) 17.5659 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 8.3804 -DE/DX = 0.0 ! ! D16 D(6,3,4,5) -172.1687 -DE/DX = 0.0 ! ! D17 D(3,4,5,1) -8.3794 -DE/DX = 0.0 ! ! D18 D(3,4,5,7) 172.169 -DE/DX = 0.0 ! ! D19 D(3,4,5,10) -78.6373 -DE/DX = 0.0 ! ! D20 D(1,5,10,13) 43.8232 -DE/DX = 0.0 ! ! D21 D(1,5,10,15) -73.7392 -DE/DX = 0.0 ! ! D22 D(1,5,10,16) 167.0215 -DE/DX = 0.0 ! ! D23 D(4,5,10,13) 151.9026 -DE/DX = 0.0 ! ! D24 D(4,5,10,15) 34.3402 -DE/DX = 0.0 ! ! D25 D(4,5,10,16) -84.8991 -DE/DX = 0.0 ! ! D26 D(7,5,10,13) -84.8712 -DE/DX = 0.0 ! ! D27 D(7,5,10,15) 157.5664 -DE/DX = 0.0 ! ! D28 D(7,5,10,16) 38.3271 -DE/DX = 0.0 ! ! D29 D(5,10,13,14) -125.4059 -DE/DX = 0.0 ! ! D30 D(5,10,13,20) 78.0773 -DE/DX = 0.0 ! ! D31 D(15,10,13,14) -34.419 -DE/DX = 0.0 ! ! D32 D(15,10,13,20) 169.0642 -DE/DX = 0.0 ! ! D33 D(16,10,13,14) 160.0142 -DE/DX = 0.0 ! ! D34 D(16,10,13,20) 3.4974 -DE/DX = 0.0 ! ! D35 D(5,10,15,11) 75.2919 -DE/DX = 0.0 ! ! D36 D(5,10,15,23) -90.3695 -DE/DX = 0.0 ! ! D37 D(13,10,15,11) 0.0255 -DE/DX = 0.0 ! ! D38 D(13,10,15,23) -165.6359 -DE/DX = 0.0 ! ! D39 D(16,10,15,11) 165.6697 -DE/DX = 0.0 ! ! D40 D(16,10,15,23) 0.0083 -DE/DX = 0.0 ! ! D41 D(15,11,12,14) -32.4089 -DE/DX = 0.0 ! ! D42 D(15,11,12,18) -157.2867 -DE/DX = 0.0 ! ! D43 D(15,11,12,19) 86.8668 -DE/DX = 0.0 ! ! D44 D(17,11,12,14) 170.5034 -DE/DX = 0.0 ! ! D45 D(17,11,12,18) 45.6256 -DE/DX = 0.0 ! ! D46 D(17,11,12,19) -70.2209 -DE/DX = 0.0 ! ! D47 D(12,11,15,10) 34.4043 -DE/DX = 0.0 ! ! D48 D(12,11,15,23) -160.0113 -DE/DX = 0.0 ! ! D49 D(17,11,15,10) -169.0885 -DE/DX = 0.0 ! ! D50 D(17,11,15,23) -3.5041 -DE/DX = 0.0 ! ! D51 D(11,12,14,13) 0.0452 -DE/DX = 0.0 ! ! D52 D(11,12,14,21) -124.5981 -DE/DX = 0.0 ! ! D53 D(11,12,14,22) 118.1893 -DE/DX = 0.0 ! ! D54 D(18,12,14,13) 124.6904 -DE/DX = 0.0 ! ! D55 D(18,12,14,21) 0.0471 -DE/DX = 0.0 ! ! D56 D(18,12,14,22) -117.1655 -DE/DX = 0.0 ! ! D57 D(19,12,14,13) -118.098 -DE/DX = 0.0 ! ! D58 D(19,12,14,21) 117.2587 -DE/DX = 0.0 ! ! D59 D(19,12,14,22) 0.0461 -DE/DX = 0.0 ! ! D60 D(10,13,14,12) 32.3465 -DE/DX = 0.0 ! ! D61 D(10,13,14,21) 157.2225 -DE/DX = 0.0 ! ! D62 D(10,13,14,22) -86.9298 -DE/DX = 0.0 ! ! D63 D(20,13,14,12) -170.555 -DE/DX = 0.0 ! ! D64 D(20,13,14,21) -45.679 -DE/DX = 0.0 ! ! D65 D(20,13,14,22) 70.1688 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.122976 0.655042 -1.220365 2 6 0 -0.363056 -0.691164 -1.133996 3 6 0 -1.642402 -0.886905 -0.414573 4 8 0 -2.051468 0.380028 -0.000747 5 6 0 -1.240449 1.366868 -0.559136 6 8 0 -2.267992 -1.872425 -0.174561 7 8 0 -1.482844 2.529222 -0.456981 8 1 0 0.483427 1.152116 -1.941176 9 1 0 0.019046 -1.451896 -1.774060 10 6 0 0.677463 0.696356 1.436014 11 6 0 0.891470 -1.495403 0.526429 12 6 0 2.201615 -1.183862 -0.173459 13 6 0 1.368589 1.177287 0.354336 14 6 0 2.474979 0.348965 -0.272732 15 6 0 0.432353 -0.675323 1.524203 16 1 0 0.138131 1.370988 2.071295 17 1 0 0.559386 -2.516264 0.493565 18 1 0 2.232511 -1.648524 -1.149757 19 1 0 2.989320 -1.641512 0.415830 20 1 0 1.408013 2.237546 0.187529 21 1 0 2.641373 0.648788 -1.298612 22 1 0 3.385460 0.577200 0.271435 23 1 0 -0.292439 -1.038161 2.226064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370170 0.000000 3 C 2.309882 1.480746 0.000000 4 O 2.298300 2.298356 1.394169 0.000000 5 C 1.480766 2.309930 2.293896 1.394060 0.000000 6 O 3.476045 2.438170 1.191729 2.269501 3.420053 7 O 2.438144 3.476084 3.420115 2.269475 1.191746 8 H 1.065071 2.183060 3.317721 3.284368 2.219887 9 H 2.183102 1.065081 2.219871 3.284450 3.317801 10 C 2.774664 3.100459 3.363505 3.100228 2.847560 11 C 2.950390 2.231064 2.770606 3.529311 3.730432 12 C 3.143453 2.782610 3.863002 4.534787 4.301485 13 C 2.230961 2.950396 3.730708 3.529659 2.770821 14 C 2.782275 3.142942 4.301199 4.534717 3.862972 15 C 3.100147 2.774698 2.847496 3.099775 3.362903 16 H 3.378725 3.844158 3.801042 3.173279 2.969792 17 H 3.668835 2.613588 2.885722 3.930573 4.407527 18 H 3.295408 2.766542 4.016903 4.877265 4.637119 19 H 4.199724 3.813601 4.765695 5.446990 5.281274 20 H 2.613506 3.668849 4.407920 3.931136 2.886164 21 H 2.765463 3.293807 4.635796 4.876417 4.016343 22 H 3.813219 4.199446 5.281439 5.447306 4.765758 23 H 3.843635 3.378668 2.969553 3.172401 3.800030 6 7 8 9 10 6 O 0.000000 7 O 4.480035 0.000000 8 H 4.454108 2.822317 0.000000 9 H 2.822372 4.454175 2.650370 0.000000 10 C 4.227091 3.407309 3.413324 3.918301 0.000000 11 C 3.258179 4.775150 3.642105 2.460745 2.382635 12 C 4.522334 5.238569 3.396143 2.719811 2.906658 13 C 4.775478 3.258317 2.460390 3.641970 1.370758 14 C 5.238318 4.522369 2.719381 3.395393 2.504307 15 C 3.407450 4.226367 3.918034 3.413566 1.396195 16 H 4.620933 3.218888 4.033243 4.771752 1.072189 17 H 2.975733 5.525501 4.403492 2.562610 3.350087 18 H 4.610386 5.633592 3.395471 2.308212 3.821367 19 H 5.295395 6.177141 4.431629 3.695146 3.442541 20 H 5.525937 2.976159 2.562109 4.403300 2.113690 21 H 5.632217 4.610156 2.307154 3.393454 3.367104 22 H 6.177466 5.295409 3.694316 4.431030 2.950201 23 H 3.218976 4.619742 4.771286 4.033509 2.138560 11 12 13 14 15 11 C 0.000000 12 C 1.517690 0.000000 13 C 2.720392 2.558813 0.000000 14 C 2.558877 1.560173 1.517705 0.000000 15 C 1.370720 2.504188 2.382707 2.906967 0.000000 16 H 3.342204 3.977957 2.121201 3.464080 2.138519 17 H 1.074019 2.217461 3.783717 3.530756 2.113626 18 H 2.152077 1.081676 3.315699 2.194977 3.367157 19 H 2.105839 1.084982 3.252104 2.168101 2.949592 20 H 3.783726 3.530743 1.074024 2.217430 3.350137 21 H 3.315191 2.194985 2.152098 1.081670 3.821168 22 H 3.252797 2.168123 2.105883 1.084981 3.443701 23 H 2.121195 3.463993 3.342244 3.978279 1.072187 16 17 18 19 20 16 H 0.000000 17 H 4.216327 0.000000 18 H 4.886620 2.500565 0.000000 19 H 4.465983 2.583760 1.738928 0.000000 20 H 2.431481 4.838650 4.191619 4.195205 0.000000 21 H 4.259585 4.190957 2.338154 2.881987 2.500789 22 H 3.796675 4.195897 2.881479 2.258419 2.583425 23 H 2.452212 2.431450 4.259587 3.796173 4.216328 21 22 23 21 H 0.000000 22 H 1.738918 0.000000 23 H 4.886348 4.467315 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 0.345397 0.685081 1.085625 2 6 0 0.345399 -0.685090 1.085686 3 6 0 1.455826 -1.146959 0.221835 4 8 0 2.002778 0.000028 -0.351725 5 6 0 1.455799 1.146937 0.221703 6 8 0 1.868743 -2.239996 -0.012660 7 8 0 1.868577 2.240039 -0.012817 8 1 0 -0.058817 1.325184 1.834794 9 1 0 -0.058834 -1.325186 1.834866 10 6 0 -0.817375 0.698365 -1.433610 11 6 0 -1.253694 -1.360176 -0.316029 12 6 0 -2.377966 -0.780368 0.522551 13 6 0 -1.254072 1.360216 -0.315475 14 6 0 -2.377834 0.779805 0.523400 15 6 0 -0.816925 -0.697829 -1.433796 16 1 0 -0.273241 1.226618 -2.191539 17 1 0 -1.092955 -2.419293 -0.238897 18 1 0 -2.341682 -1.169903 1.530999 19 1 0 -3.307893 -1.129160 0.085784 20 1 0 -1.093630 2.419357 -0.237969 21 1 0 -2.340656 1.168251 1.532230 22 1 0 -3.308044 1.129259 0.087766 23 1 0 -0.272364 -1.225594 -2.191756 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2366335 0.8950018 0.6725024 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.52169 -20.46632 -20.46587 -11.35041 -11.34947 Alpha occ. eigenvalues -- -11.22471 -11.22391 -11.22311 -11.22287 -11.20313 Alpha occ. eigenvalues -- -11.20278 -11.19490 -11.19452 -1.50187 -1.43502 Alpha occ. eigenvalues -- -1.38486 -1.18286 -1.11699 -1.05029 -1.04825 Alpha occ. eigenvalues -- -0.94033 -0.88085 -0.85107 -0.83644 -0.79765 Alpha occ. eigenvalues -- -0.73421 -0.69780 -0.69369 -0.68645 -0.65462 Alpha occ. eigenvalues -- -0.65387 -0.63350 -0.61813 -0.61790 -0.60770 Alpha occ. eigenvalues -- -0.57950 -0.57134 -0.55916 -0.53480 -0.51227 Alpha occ. eigenvalues -- -0.50144 -0.48347 -0.46608 -0.45948 -0.43660 Alpha occ. eigenvalues -- -0.36231 -0.32442 Alpha virt. eigenvalues -- 0.07336 0.09470 0.18752 0.22032 0.23633 Alpha virt. eigenvalues -- 0.26848 0.27712 0.28222 0.31405 0.32337 Alpha virt. eigenvalues -- 0.32821 0.32987 0.36297 0.36592 0.36869 Alpha virt. eigenvalues -- 0.38871 0.41148 0.41331 0.42257 0.45863 Alpha virt. eigenvalues -- 0.47901 0.48369 0.56227 0.57576 0.64966 Alpha virt. eigenvalues -- 0.66601 0.68663 0.70562 0.84614 0.86098 Alpha virt. eigenvalues -- 0.87238 0.92484 0.93681 0.94054 0.96625 Alpha virt. eigenvalues -- 0.96727 0.99868 1.00622 1.02604 1.03192 Alpha virt. eigenvalues -- 1.05229 1.09011 1.09029 1.10977 1.13459 Alpha virt. eigenvalues -- 1.15772 1.16328 1.17334 1.20258 1.23272 Alpha virt. eigenvalues -- 1.27397 1.27411 1.27708 1.29187 1.30509 Alpha virt. eigenvalues -- 1.31568 1.34019 1.35603 1.36657 1.38070 Alpha virt. eigenvalues -- 1.39620 1.41431 1.45458 1.49114 1.52615 Alpha virt. eigenvalues -- 1.59568 1.62061 1.69677 1.73424 1.77578 Alpha virt. eigenvalues -- 1.83151 1.87392 1.91084 1.91431 1.94420 Alpha virt. eigenvalues -- 1.94511 1.99510 2.03817 2.04681 2.09433 Alpha virt. eigenvalues -- 2.14137 2.16334 2.42472 2.46511 2.52193 Alpha virt. eigenvalues -- 2.61836 3.24362 3.57056 3.76559 3.94611 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.011371 0.177617 -0.071516 -0.106667 0.140806 0.003747 2 C 0.177617 6.011325 0.140782 -0.106655 -0.071503 -0.083329 3 C -0.071516 0.140782 4.384256 0.189931 -0.082739 0.576630 4 O -0.106667 -0.106655 0.189931 8.630520 0.189918 -0.045224 5 C 0.140806 -0.071503 -0.082739 0.189918 4.384157 -0.001264 6 O 0.003747 -0.083329 0.576630 -0.045224 -0.001264 8.142064 7 O -0.083336 0.003747 -0.001264 -0.045226 0.576622 -0.000001 8 H 0.388046 -0.024393 0.002091 0.001388 -0.022224 -0.000002 9 H -0.024384 0.388051 -0.022233 0.001387 0.002091 -0.000966 10 C -0.016646 -0.030399 0.002645 0.002767 -0.021892 0.000119 11 C -0.020857 0.047396 -0.016332 -0.001000 0.001844 -0.001873 12 C -0.005422 -0.031889 0.000389 -0.000012 -0.000004 0.000014 13 C 0.047433 -0.020858 0.001842 -0.000997 -0.016327 0.000004 14 C -0.031941 -0.005443 -0.000004 -0.000012 0.000391 0.000000 15 C -0.030432 -0.016650 -0.021895 0.002779 0.002643 -0.001950 16 H 0.000984 -0.000164 0.000058 -0.000208 0.000660 0.000000 17 H 0.000593 -0.011954 0.001456 0.000036 -0.000045 0.002109 18 H 0.001095 -0.003339 0.000054 0.000000 0.000000 0.000001 19 H 0.000032 0.001582 -0.000021 0.000000 0.000002 0.000000 20 H -0.011953 0.000593 -0.000045 0.000036 0.001455 0.000000 21 H -0.003357 0.001099 0.000000 0.000000 0.000055 0.000000 22 H 0.001583 0.000032 0.000002 0.000000 -0.000021 0.000000 23 H -0.000164 0.000985 0.000660 -0.000208 0.000058 0.000296 7 8 9 10 11 12 1 C -0.083336 0.388046 -0.024384 -0.016646 -0.020857 -0.005422 2 C 0.003747 -0.024393 0.388051 -0.030399 0.047396 -0.031889 3 C -0.001264 0.002091 -0.022233 0.002645 -0.016332 0.000389 4 O -0.045226 0.001388 0.001387 0.002767 -0.001000 -0.000012 5 C 0.576622 -0.022224 0.002091 -0.021892 0.001844 -0.000004 6 O -0.000001 -0.000002 -0.000966 0.000119 -0.001873 0.000014 7 O 8.142101 -0.000966 -0.000002 -0.001950 0.000004 0.000000 8 H -0.000966 0.374423 -0.000081 0.000213 0.000754 -0.000225 9 H -0.000002 -0.000081 0.374416 0.000049 -0.009053 -0.001198 10 C -0.001950 0.000213 0.000049 5.308991 -0.108433 0.010139 11 C 0.000004 0.000754 -0.009053 -0.108433 5.483370 0.267004 12 C 0.000000 -0.000225 -0.001198 0.010139 0.267004 5.441389 13 C -0.001871 -0.009066 0.000753 0.439885 -0.041149 -0.062014 14 C 0.000014 -0.001202 -0.000226 -0.103330 -0.061998 0.231147 15 C 0.000120 0.000050 0.000214 0.407273 0.439866 -0.103371 16 H 0.000296 -0.000006 0.000000 0.401367 0.002504 0.000025 17 H 0.000000 -0.000007 -0.000103 0.003349 0.395525 -0.031452 18 H 0.000000 -0.000145 0.002411 -0.000346 -0.046006 0.387065 19 H 0.000000 0.000008 0.000019 0.000044 -0.051860 0.396787 20 H 0.002105 -0.000102 -0.000007 -0.037541 0.000054 0.002133 21 H 0.000001 0.002416 -0.000145 0.003979 0.002996 -0.037067 22 H 0.000000 0.000019 0.000008 -0.000999 0.003451 -0.042567 23 H 0.000000 0.000000 -0.000006 -0.032200 -0.035671 0.001771 13 14 15 16 17 18 1 C 0.047433 -0.031941 -0.030432 0.000984 0.000593 0.001095 2 C -0.020858 -0.005443 -0.016650 -0.000164 -0.011954 -0.003339 3 C 0.001842 -0.000004 -0.021895 0.000058 0.001456 0.000054 4 O -0.000997 -0.000012 0.002779 -0.000208 0.000036 0.000000 5 C -0.016327 0.000391 0.002643 0.000660 -0.000045 0.000000 6 O 0.000004 0.000000 -0.001950 0.000000 0.002109 0.000001 7 O -0.001871 0.000014 0.000120 0.000296 0.000000 0.000000 8 H -0.009066 -0.001202 0.000050 -0.000006 -0.000007 -0.000145 9 H 0.000753 -0.000226 0.000214 0.000000 -0.000103 0.002411 10 C 0.439885 -0.103330 0.407273 0.401367 0.003349 -0.000346 11 C -0.041149 -0.061998 0.439866 0.002504 0.395525 -0.046006 12 C -0.062014 0.231147 -0.103371 0.000025 -0.031452 0.387065 13 C 5.483323 0.266986 -0.108414 -0.035674 0.000054 0.002997 14 C 0.266986 5.441424 0.010146 0.001771 0.002133 -0.037060 15 C -0.108414 0.010146 5.309093 -0.032211 -0.037551 0.003981 16 H -0.035674 0.001771 -0.032211 0.395692 -0.000031 0.000001 17 H 0.000054 0.002133 -0.037551 -0.000031 0.412471 -0.000995 18 H 0.002997 -0.037060 0.003981 0.000001 -0.000995 0.495881 19 H 0.003451 -0.042578 -0.001006 -0.000005 -0.001019 -0.026083 20 H 0.395522 -0.031462 0.003348 -0.001860 0.000001 -0.000045 21 H -0.046017 0.387056 -0.000345 -0.000021 -0.000045 -0.004336 22 H -0.051842 0.396792 0.000040 -0.000041 -0.000017 0.002061 23 H 0.002502 0.000025 0.401368 -0.001394 -0.001860 -0.000021 19 20 21 22 23 1 C 0.000032 -0.011953 -0.003357 0.001583 -0.000164 2 C 0.001582 0.000593 0.001099 0.000032 0.000985 3 C -0.000021 -0.000045 0.000000 0.000002 0.000660 4 O 0.000000 0.000036 0.000000 0.000000 -0.000208 5 C 0.000002 0.001455 0.000055 -0.000021 0.000058 6 O 0.000000 0.000000 0.000000 0.000000 0.000296 7 O 0.000000 0.002105 0.000001 0.000000 0.000000 8 H 0.000008 -0.000102 0.002416 0.000019 0.000000 9 H 0.000019 -0.000007 -0.000145 0.000008 -0.000006 10 C 0.000044 -0.037541 0.003979 -0.000999 -0.032200 11 C -0.051860 0.000054 0.002996 0.003451 -0.035671 12 C 0.396787 0.002133 -0.037067 -0.042567 0.001771 13 C 0.003451 0.395522 -0.046017 -0.051842 0.002502 14 C -0.042578 -0.031462 0.387056 0.396792 0.000025 15 C -0.001006 0.003348 -0.000345 0.000040 0.401368 16 H -0.000005 -0.001860 -0.000021 -0.000041 -0.001394 17 H -0.001019 0.000001 -0.000045 -0.000017 -0.001860 18 H -0.026083 -0.000045 -0.004336 0.002061 -0.000021 19 H 0.473382 -0.000017 0.002065 -0.005574 -0.000041 20 H -0.000017 0.412483 -0.000990 -0.001021 -0.000031 21 H 0.002065 -0.000990 0.495937 -0.026092 0.000001 22 H -0.005574 -0.001021 -0.026092 0.473367 -0.000005 23 H -0.000041 -0.000031 0.000001 -0.000005 0.395663 Mulliken atomic charges: 1 1 C -0.366632 2 C -0.366635 3 C 0.915251 4 O -0.712553 5 C 0.915318 6 O -0.590374 7 O -0.590395 8 H 0.289013 9 H 0.289005 10 C -0.227086 11 C -0.250536 12 C -0.422644 13 C -0.250527 14 C -0.422629 15 C -0.227095 16 H 0.268254 17 H 0.267353 18 H 0.222830 19 H 0.250833 20 H 0.267345 21 H 0.222812 22 H 0.250822 23 H 0.268270 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.077619 2 C -0.077630 3 C 0.915251 4 O -0.712553 5 C 0.915318 6 O -0.590374 7 O -0.590395 10 C 0.041168 11 C 0.016817 12 C 0.051019 13 C 0.016819 14 C 0.051005 15 C 0.041176 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1863.5936 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.3206 Y= -0.0005 Z= 2.2654 Tot= 6.7143 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.1113 YY= -85.0866 ZZ= -71.4844 XY= -0.0007 XZ= 0.4998 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5506 YY= -4.5258 ZZ= 9.0764 XY= -0.0007 XZ= 0.4998 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.1304 YYY= -0.0027 ZZZ= -0.4070 XYY= -31.8124 XXY= 0.0013 XXZ= 12.6534 XZZ= 9.4473 YZZ= 0.0003 YYZ= 2.8880 XYZ= 0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1229.7040 YYYY= -860.9127 ZZZZ= -368.3457 XXXY= 0.0026 XXXZ= 4.7238 YYYX= -0.0082 YYYZ= 0.0021 ZZZX= -24.7011 ZZZY= -0.0100 XXYY= -394.5445 XXZZ= -276.8271 YYZZ= -179.7740 XXYZ= 0.0056 YYXZ= -2.3005 ZZXY= 0.0002 N-N= 8.246840414888D+02 E-N=-3.066519945073D+03 KE= 6.044488918506D+02 1\1\GINC-CX1-14-33-1\FTS\RHF\3-21G\C10H10O3\SCAN-USER-1\02-Nov-2012\0\ \# opt=(ts,modredundant,noeigen) freq hf/3-21g\\Title Card Required\\0 ,1\C,-0.1229755914,0.6550415882,-1.220364913\C,-0.3630558234,-0.691163 6112,-1.1339959867\C,-1.6424019168,-0.8869053266,-0.4145734648\O,-2.05 14676411,0.3800279288,-0.0007472322\C,-1.2404487907,1.366868114,-0.559 1362542\O,-2.2679917386,-1.8724245916,-0.1745609405\O,-1.4828435086,2. 5292220306,-0.4569806883\H,0.4834267215,1.1521163856,-1.9411757005\H,0 .0190458028,-1.4518963998,-1.7740602812\C,0.677463495,0.6963562441,1.4 360143153\C,0.8914697162,-1.4954027363,0.5264288801\C,2.2016148949,-1. 183861801,-0.1734593088\C,1.368589132,1.1772873045,0.3543357308\C,2.47 49785044,0.3489648894,-0.2727321712\C,0.4323534352,-0.6753227094,1.524 2031453\H,0.1381309134,1.3709882234,2.0712947276\H,0.5593858801,-2.516 2635633,0.4935647064\H,2.2325108851,-1.6485235174,-1.1497570038\H,2.98 93204062,-1.6415121048,0.4158299062\H,1.40801336,2.2375463369,0.187528 6729\H,2.6413734543,0.6487878416,-1.2986119682\H,3.3854595797,0.577199 7383,0.2714346997\H,-0.2924391704,-1.0381611438,2.2260641189\\Version= EM64L-G09RevC.01\State=1-A\HF=-605.6103682\RMSD=6.674e-09\RMSF=1.194e- 05\Dipole=2.5445407,-0.4871084,-0.5159328\Quadrupole=-3.2988287,-3.299 3881,6.5982167,-0.0743727,-0.9841625,0.8149021\PG=C01 [X(C10H10O3)]\\@ A true friend is someone who is there for you when he'd rather be anywhere else. -- Len Wein Job cpu time: 0 days 0 hours 31 minutes 16.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 2 02:23:13 2012. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: chk.chk ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.1229755914,0.6550415882,-1.220364913 C,0,-0.3630558234,-0.6911636112,-1.1339959867 C,0,-1.6424019168,-0.8869053266,-0.4145734648 O,0,-2.0514676411,0.3800279288,-0.0007472322 C,0,-1.2404487907,1.366868114,-0.5591362542 O,0,-2.2679917386,-1.8724245916,-0.1745609405 O,0,-1.4828435086,2.5292220306,-0.4569806883 H,0,0.4834267215,1.1521163856,-1.9411757005 H,0,0.0190458028,-1.4518963998,-1.7740602812 C,0,0.677463495,0.6963562441,1.4360143153 C,0,0.8914697162,-1.4954027363,0.5264288801 C,0,2.2016148949,-1.183861801,-0.1734593088 C,0,1.368589132,1.1772873045,0.3543357308 C,0,2.4749785044,0.3489648894,-0.2727321712 C,0,0.4323534352,-0.6753227094,1.5242031453 H,0,0.1381309134,1.3709882234,2.0712947276 H,0,0.5593858801,-2.5162635633,0.4935647064 H,0,2.2325108851,-1.6485235174,-1.1497570038 H,0,2.9893204062,-1.6415121048,0.4158299062 H,0,1.40801336,2.2375463369,0.1875286729 H,0,2.6413734543,0.6487878416,-1.2986119682 H,0,3.3854595797,0.5771997383,0.2714346997 H,0,-0.2924391704,-1.0381611438,2.2260641189 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3702 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.4808 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0651 calculate D2E/DX2 analytically ! ! R4 R(1,13) 2.231 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4807 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.0651 calculate D2E/DX2 analytically ! ! R7 R(2,11) 2.2311 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3942 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.1917 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3941 calculate D2E/DX2 analytically ! ! R11 R(5,7) 1.1917 calculate D2E/DX2 analytically ! ! R12 R(5,10) 2.8476 calculate D2E/DX2 analytically ! ! R13 R(10,13) 1.3708 calculate D2E/DX2 analytically ! ! R14 R(10,15) 1.3962 calculate D2E/DX2 analytically ! ! R15 R(10,16) 1.0722 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.5177 calculate D2E/DX2 analytically ! ! R17 R(11,15) 1.3707 calculate D2E/DX2 analytically ! ! R18 R(11,17) 1.074 calculate D2E/DX2 analytically ! ! R19 R(12,14) 1.5602 calculate D2E/DX2 analytically ! ! R20 R(12,18) 1.0817 calculate D2E/DX2 analytically ! ! R21 R(12,19) 1.085 calculate D2E/DX2 analytically ! ! R22 R(13,14) 1.5177 calculate D2E/DX2 analytically ! ! R23 R(13,20) 1.074 calculate D2E/DX2 analytically ! ! R24 R(14,21) 1.0817 calculate D2E/DX2 analytically ! ! R25 R(14,22) 1.085 calculate D2E/DX2 analytically ! ! R26 R(15,23) 1.0722 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 108.1755 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 126.9391 calculate D2E/DX2 analytically ! ! A3 A(5,1,8) 120.4991 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 108.1733 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 126.9426 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 120.4984 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 106.1165 calculate D2E/DX2 analytically ! ! A8 A(2,3,6) 131.3542 calculate D2E/DX2 analytically ! ! A9 A(4,3,6) 122.5265 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 110.7135 calculate D2E/DX2 analytically ! ! A11 A(1,5,4) 106.1174 calculate D2E/DX2 analytically ! ! A12 A(1,5,7) 131.348 calculate D2E/DX2 analytically ! ! A13 A(1,5,10) 72.0248 calculate D2E/DX2 analytically ! ! A14 A(4,5,7) 122.5318 calculate D2E/DX2 analytically ! ! A15 A(4,5,10) 86.8188 calculate D2E/DX2 analytically ! ! A16 A(7,5,10) 107.8541 calculate D2E/DX2 analytically ! ! A17 A(5,10,13) 72.7874 calculate D2E/DX2 analytically ! ! A18 A(5,10,15) 99.053 calculate D2E/DX2 analytically ! ! A19 A(5,10,16) 85.8817 calculate D2E/DX2 analytically ! ! A20 A(13,10,15) 118.8846 calculate D2E/DX2 analytically ! ! A21 A(13,10,16) 120.0274 calculate D2E/DX2 analytically ! ! A22 A(15,10,16) 119.5003 calculate D2E/DX2 analytically ! ! A23 A(12,11,15) 120.1333 calculate D2E/DX2 analytically ! ! A24 A(12,11,17) 116.6101 calculate D2E/DX2 analytically ! ! A25 A(15,11,17) 119.1687 calculate D2E/DX2 analytically ! ! A26 A(11,12,14) 112.4744 calculate D2E/DX2 analytically ! ! A27 A(11,12,18) 110.6528 calculate D2E/DX2 analytically ! ! A28 A(11,12,19) 106.8384 calculate D2E/DX2 analytically ! ! A29 A(14,12,18) 111.0763 calculate D2E/DX2 analytically ! ! A30 A(14,12,19) 108.7696 calculate D2E/DX2 analytically ! ! A31 A(18,12,19) 106.7554 calculate D2E/DX2 analytically ! ! A32 A(10,13,14) 120.1391 calculate D2E/DX2 analytically ! ! A33 A(10,13,20) 119.171 calculate D2E/DX2 analytically ! ! A34 A(14,13,20) 116.6058 calculate D2E/DX2 analytically ! ! A35 A(12,14,13) 112.4693 calculate D2E/DX2 analytically ! ! A36 A(12,14,21) 111.0773 calculate D2E/DX2 analytically ! ! A37 A(12,14,22) 108.7713 calculate D2E/DX2 analytically ! ! A38 A(13,14,21) 110.6537 calculate D2E/DX2 analytically ! ! A39 A(13,14,22) 106.8408 calculate D2E/DX2 analytically ! ! A40 A(21,14,22) 106.7549 calculate D2E/DX2 analytically ! ! A41 A(10,15,11) 118.8815 calculate D2E/DX2 analytically ! ! A42 A(10,15,23) 119.5044 calculate D2E/DX2 analytically ! ! A43 A(11,15,23) 120.0303 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 0.0016 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,9) 156.234 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -156.2297 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.0028 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,4) 5.0012 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,7) -175.6146 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,10) 86.1146 calculate D2E/DX2 analytically ! ! D8 D(8,1,5,4) 163.0464 calculate D2E/DX2 analytically ! ! D9 D(8,1,5,7) -17.5695 calculate D2E/DX2 analytically ! ! D10 D(8,1,5,10) -115.8403 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -5.0034 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,6) 175.6134 calculate D2E/DX2 analytically ! ! D13 D(9,2,3,4) -163.0508 calculate D2E/DX2 analytically ! ! D14 D(9,2,3,6) 17.5659 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) 8.3804 calculate D2E/DX2 analytically ! ! D16 D(6,3,4,5) -172.1687 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,1) -8.3794 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,7) 172.169 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,10) -78.6373 calculate D2E/DX2 analytically ! ! D20 D(1,5,10,13) 43.8232 calculate D2E/DX2 analytically ! ! D21 D(1,5,10,15) -73.7392 calculate D2E/DX2 analytically ! ! D22 D(1,5,10,16) 167.0215 calculate D2E/DX2 analytically ! ! D23 D(4,5,10,13) 151.9026 calculate D2E/DX2 analytically ! ! D24 D(4,5,10,15) 34.3402 calculate D2E/DX2 analytically ! ! D25 D(4,5,10,16) -84.8991 calculate D2E/DX2 analytically ! ! D26 D(7,5,10,13) -84.8712 calculate D2E/DX2 analytically ! ! D27 D(7,5,10,15) 157.5664 calculate D2E/DX2 analytically ! ! D28 D(7,5,10,16) 38.3271 calculate D2E/DX2 analytically ! ! D29 D(5,10,13,14) -125.4059 calculate D2E/DX2 analytically ! ! D30 D(5,10,13,20) 78.0773 calculate D2E/DX2 analytically ! ! D31 D(15,10,13,14) -34.419 calculate D2E/DX2 analytically ! ! D32 D(15,10,13,20) 169.0642 calculate D2E/DX2 analytically ! ! D33 D(16,10,13,14) 160.0142 calculate D2E/DX2 analytically ! ! D34 D(16,10,13,20) 3.4974 calculate D2E/DX2 analytically ! ! D35 D(5,10,15,11) 75.2919 calculate D2E/DX2 analytically ! ! D36 D(5,10,15,23) -90.3695 calculate D2E/DX2 analytically ! ! D37 D(13,10,15,11) 0.0255 calculate D2E/DX2 analytically ! ! D38 D(13,10,15,23) -165.6359 calculate D2E/DX2 analytically ! ! D39 D(16,10,15,11) 165.6697 calculate D2E/DX2 analytically ! ! D40 D(16,10,15,23) 0.0083 calculate D2E/DX2 analytically ! ! D41 D(15,11,12,14) -32.4089 calculate D2E/DX2 analytically ! ! D42 D(15,11,12,18) -157.2867 calculate D2E/DX2 analytically ! ! D43 D(15,11,12,19) 86.8668 calculate D2E/DX2 analytically ! ! D44 D(17,11,12,14) 170.5034 calculate D2E/DX2 analytically ! ! D45 D(17,11,12,18) 45.6256 calculate D2E/DX2 analytically ! ! D46 D(17,11,12,19) -70.2209 calculate D2E/DX2 analytically ! ! D47 D(12,11,15,10) 34.4043 calculate D2E/DX2 analytically ! ! D48 D(12,11,15,23) -160.0113 calculate D2E/DX2 analytically ! ! D49 D(17,11,15,10) -169.0885 calculate D2E/DX2 analytically ! ! D50 D(17,11,15,23) -3.5041 calculate D2E/DX2 analytically ! ! D51 D(11,12,14,13) 0.0452 calculate D2E/DX2 analytically ! ! D52 D(11,12,14,21) -124.5981 calculate D2E/DX2 analytically ! ! D53 D(11,12,14,22) 118.1893 calculate D2E/DX2 analytically ! ! D54 D(18,12,14,13) 124.6904 calculate D2E/DX2 analytically ! ! D55 D(18,12,14,21) 0.0471 calculate D2E/DX2 analytically ! ! D56 D(18,12,14,22) -117.1655 calculate D2E/DX2 analytically ! ! D57 D(19,12,14,13) -118.098 calculate D2E/DX2 analytically ! ! D58 D(19,12,14,21) 117.2587 calculate D2E/DX2 analytically ! ! D59 D(19,12,14,22) 0.0461 calculate D2E/DX2 analytically ! ! D60 D(10,13,14,12) 32.3465 calculate D2E/DX2 analytically ! ! D61 D(10,13,14,21) 157.2225 calculate D2E/DX2 analytically ! ! D62 D(10,13,14,22) -86.9298 calculate D2E/DX2 analytically ! ! D63 D(20,13,14,12) -170.555 calculate D2E/DX2 analytically ! ! D64 D(20,13,14,21) -45.679 calculate D2E/DX2 analytically ! ! D65 D(20,13,14,22) 70.1688 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.122976 0.655042 -1.220365 2 6 0 -0.363056 -0.691164 -1.133996 3 6 0 -1.642402 -0.886905 -0.414573 4 8 0 -2.051468 0.380028 -0.000747 5 6 0 -1.240449 1.366868 -0.559136 6 8 0 -2.267992 -1.872425 -0.174561 7 8 0 -1.482844 2.529222 -0.456981 8 1 0 0.483427 1.152116 -1.941176 9 1 0 0.019046 -1.451896 -1.774060 10 6 0 0.677463 0.696356 1.436014 11 6 0 0.891470 -1.495403 0.526429 12 6 0 2.201615 -1.183862 -0.173459 13 6 0 1.368589 1.177287 0.354336 14 6 0 2.474979 0.348965 -0.272732 15 6 0 0.432353 -0.675323 1.524203 16 1 0 0.138131 1.370988 2.071295 17 1 0 0.559386 -2.516264 0.493565 18 1 0 2.232511 -1.648524 -1.149757 19 1 0 2.989320 -1.641512 0.415830 20 1 0 1.408013 2.237546 0.187529 21 1 0 2.641373 0.648788 -1.298612 22 1 0 3.385460 0.577200 0.271435 23 1 0 -0.292439 -1.038161 2.226064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370170 0.000000 3 C 2.309882 1.480746 0.000000 4 O 2.298300 2.298356 1.394169 0.000000 5 C 1.480766 2.309930 2.293896 1.394060 0.000000 6 O 3.476045 2.438170 1.191729 2.269501 3.420053 7 O 2.438144 3.476084 3.420115 2.269475 1.191746 8 H 1.065071 2.183060 3.317721 3.284368 2.219887 9 H 2.183102 1.065081 2.219871 3.284450 3.317801 10 C 2.774664 3.100459 3.363505 3.100228 2.847560 11 C 2.950390 2.231064 2.770606 3.529311 3.730432 12 C 3.143453 2.782610 3.863002 4.534787 4.301485 13 C 2.230961 2.950396 3.730708 3.529659 2.770821 14 C 2.782275 3.142942 4.301199 4.534717 3.862972 15 C 3.100147 2.774698 2.847496 3.099775 3.362903 16 H 3.378725 3.844158 3.801042 3.173279 2.969792 17 H 3.668835 2.613588 2.885722 3.930573 4.407527 18 H 3.295408 2.766542 4.016903 4.877265 4.637119 19 H 4.199724 3.813601 4.765695 5.446990 5.281274 20 H 2.613506 3.668849 4.407920 3.931136 2.886164 21 H 2.765463 3.293807 4.635796 4.876417 4.016343 22 H 3.813219 4.199446 5.281439 5.447306 4.765758 23 H 3.843635 3.378668 2.969553 3.172401 3.800030 6 7 8 9 10 6 O 0.000000 7 O 4.480035 0.000000 8 H 4.454108 2.822317 0.000000 9 H 2.822372 4.454175 2.650370 0.000000 10 C 4.227091 3.407309 3.413324 3.918301 0.000000 11 C 3.258179 4.775150 3.642105 2.460745 2.382635 12 C 4.522334 5.238569 3.396143 2.719811 2.906658 13 C 4.775478 3.258317 2.460390 3.641970 1.370758 14 C 5.238318 4.522369 2.719381 3.395393 2.504307 15 C 3.407450 4.226367 3.918034 3.413566 1.396195 16 H 4.620933 3.218888 4.033243 4.771752 1.072189 17 H 2.975733 5.525501 4.403492 2.562610 3.350087 18 H 4.610386 5.633592 3.395471 2.308212 3.821367 19 H 5.295395 6.177141 4.431629 3.695146 3.442541 20 H 5.525937 2.976159 2.562109 4.403300 2.113690 21 H 5.632217 4.610156 2.307154 3.393454 3.367104 22 H 6.177466 5.295409 3.694316 4.431030 2.950201 23 H 3.218976 4.619742 4.771286 4.033509 2.138560 11 12 13 14 15 11 C 0.000000 12 C 1.517690 0.000000 13 C 2.720392 2.558813 0.000000 14 C 2.558877 1.560173 1.517705 0.000000 15 C 1.370720 2.504188 2.382707 2.906967 0.000000 16 H 3.342204 3.977957 2.121201 3.464080 2.138519 17 H 1.074019 2.217461 3.783717 3.530756 2.113626 18 H 2.152077 1.081676 3.315699 2.194977 3.367157 19 H 2.105839 1.084982 3.252104 2.168101 2.949592 20 H 3.783726 3.530743 1.074024 2.217430 3.350137 21 H 3.315191 2.194985 2.152098 1.081670 3.821168 22 H 3.252797 2.168123 2.105883 1.084981 3.443701 23 H 2.121195 3.463993 3.342244 3.978279 1.072187 16 17 18 19 20 16 H 0.000000 17 H 4.216327 0.000000 18 H 4.886620 2.500565 0.000000 19 H 4.465983 2.583760 1.738928 0.000000 20 H 2.431481 4.838650 4.191619 4.195205 0.000000 21 H 4.259585 4.190957 2.338154 2.881987 2.500789 22 H 3.796675 4.195897 2.881479 2.258419 2.583425 23 H 2.452212 2.431450 4.259587 3.796173 4.216328 21 22 23 21 H 0.000000 22 H 1.738918 0.000000 23 H 4.886348 4.467315 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 0.345397 0.685081 1.085625 2 6 0 0.345399 -0.685090 1.085686 3 6 0 1.455826 -1.146959 0.221835 4 8 0 2.002778 0.000028 -0.351725 5 6 0 1.455799 1.146937 0.221703 6 8 0 1.868743 -2.239996 -0.012660 7 8 0 1.868577 2.240039 -0.012817 8 1 0 -0.058817 1.325184 1.834794 9 1 0 -0.058834 -1.325186 1.834866 10 6 0 -0.817375 0.698365 -1.433610 11 6 0 -1.253694 -1.360176 -0.316029 12 6 0 -2.377966 -0.780368 0.522551 13 6 0 -1.254072 1.360216 -0.315475 14 6 0 -2.377834 0.779805 0.523400 15 6 0 -0.816925 -0.697829 -1.433796 16 1 0 -0.273241 1.226618 -2.191539 17 1 0 -1.092955 -2.419293 -0.238897 18 1 0 -2.341682 -1.169903 1.530999 19 1 0 -3.307893 -1.129160 0.085784 20 1 0 -1.093630 2.419357 -0.237969 21 1 0 -2.340656 1.168251 1.532230 22 1 0 -3.308044 1.129259 0.087766 23 1 0 -0.272364 -1.225594 -2.191756 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2366335 0.8950018 0.6725024 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6840414888 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the checkpoint file: chk.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) 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. Keep R1 ints in memory in canonical form, NReq=46074925. SCF Done: E(RHF) = -605.610368185 A.U. after 1 cycles Convg = 0.1220D-08 -V/T = 2.0019 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=45485437. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 1.41D-13 3.33D-08 XBig12= 4.44D+01 3.52D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.41D-13 3.33D-08 XBig12= 4.18D+00 3.62D-01. 3 vectors produced by pass 2 Test12= 1.41D-13 3.33D-08 XBig12= 3.83D-01 1.81D-01. 3 vectors produced by pass 3 Test12= 1.41D-13 3.33D-08 XBig12= 1.95D-02 5.77D-02. 3 vectors produced by pass 4 Test12= 1.41D-13 3.33D-08 XBig12= 3.04D-03 1.96D-02. 3 vectors produced by pass 5 Test12= 1.41D-13 3.33D-08 XBig12= 4.74D-04 7.99D-03. 3 vectors produced by pass 6 Test12= 1.41D-13 3.33D-08 XBig12= 7.38D-05 3.57D-03. 3 vectors produced by pass 7 Test12= 1.41D-13 3.33D-08 XBig12= 4.87D-06 7.08D-04. 3 vectors produced by pass 8 Test12= 1.41D-13 3.33D-08 XBig12= 8.88D-07 3.12D-04. 3 vectors produced by pass 9 Test12= 1.41D-13 3.33D-08 XBig12= 7.36D-08 4.54D-05. 3 vectors produced by pass 10 Test12= 1.41D-13 3.33D-08 XBig12= 2.23D-09 1.10D-05. 3 vectors produced by pass 11 Test12= 1.41D-13 3.33D-08 XBig12= 9.69D-11 2.27D-06. 3 vectors produced by pass 12 Test12= 1.41D-13 3.33D-08 XBig12= 1.02D-11 4.51D-07. 1 vectors produced by pass 13 Test12= 1.41D-13 3.33D-08 XBig12= 4.06D-13 1.00D-07. Inverted reduced A of dimension 40 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=45485920. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.32D-01 6.83D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.48D-02 5.24D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.68D-04 2.95D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 4.49D-06 2.86D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 3.91D-08 2.69D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 2.89D-10 3.08D-06. 60 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.80D-12 1.88D-07. 15 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 7.90D-15 1.01D-08. Inverted reduced A of dimension 471 with in-core refinement. Isotropic polarizability for W= 0.000000 94.95 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.52169 -20.46632 -20.46587 -11.35041 -11.34947 Alpha occ. eigenvalues -- -11.22471 -11.22391 -11.22311 -11.22287 -11.20313 Alpha occ. eigenvalues -- -11.20278 -11.19490 -11.19452 -1.50187 -1.43502 Alpha occ. eigenvalues -- -1.38486 -1.18286 -1.11699 -1.05029 -1.04825 Alpha occ. eigenvalues -- -0.94033 -0.88085 -0.85107 -0.83644 -0.79765 Alpha occ. eigenvalues -- -0.73421 -0.69780 -0.69369 -0.68645 -0.65462 Alpha occ. eigenvalues -- -0.65387 -0.63350 -0.61813 -0.61790 -0.60770 Alpha occ. eigenvalues -- -0.57950 -0.57134 -0.55916 -0.53480 -0.51227 Alpha occ. eigenvalues -- -0.50144 -0.48347 -0.46608 -0.45948 -0.43660 Alpha occ. eigenvalues -- -0.36231 -0.32442 Alpha virt. eigenvalues -- 0.07336 0.09470 0.18752 0.22032 0.23633 Alpha virt. eigenvalues -- 0.26848 0.27712 0.28222 0.31405 0.32337 Alpha virt. eigenvalues -- 0.32821 0.32987 0.36297 0.36592 0.36869 Alpha virt. eigenvalues -- 0.38871 0.41148 0.41331 0.42257 0.45863 Alpha virt. eigenvalues -- 0.47901 0.48369 0.56227 0.57576 0.64966 Alpha virt. eigenvalues -- 0.66601 0.68663 0.70562 0.84614 0.86098 Alpha virt. eigenvalues -- 0.87238 0.92484 0.93681 0.94054 0.96625 Alpha virt. eigenvalues -- 0.96727 0.99868 1.00622 1.02604 1.03192 Alpha virt. eigenvalues -- 1.05229 1.09011 1.09029 1.10977 1.13459 Alpha virt. eigenvalues -- 1.15772 1.16328 1.17334 1.20258 1.23272 Alpha virt. eigenvalues -- 1.27397 1.27411 1.27708 1.29187 1.30509 Alpha virt. eigenvalues -- 1.31568 1.34019 1.35603 1.36657 1.38070 Alpha virt. eigenvalues -- 1.39620 1.41431 1.45458 1.49114 1.52615 Alpha virt. eigenvalues -- 1.59568 1.62061 1.69677 1.73424 1.77578 Alpha virt. eigenvalues -- 1.83151 1.87392 1.91084 1.91431 1.94420 Alpha virt. eigenvalues -- 1.94511 1.99510 2.03817 2.04681 2.09433 Alpha virt. eigenvalues -- 2.14137 2.16334 2.42472 2.46511 2.52193 Alpha virt. eigenvalues -- 2.61836 3.24362 3.57056 3.76559 3.94611 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.011371 0.177617 -0.071516 -0.106667 0.140806 0.003747 2 C 0.177617 6.011325 0.140782 -0.106655 -0.071503 -0.083329 3 C -0.071516 0.140782 4.384256 0.189931 -0.082739 0.576630 4 O -0.106667 -0.106655 0.189931 8.630520 0.189918 -0.045224 5 C 0.140806 -0.071503 -0.082739 0.189918 4.384157 -0.001264 6 O 0.003747 -0.083329 0.576630 -0.045224 -0.001264 8.142065 7 O -0.083336 0.003747 -0.001264 -0.045226 0.576622 -0.000001 8 H 0.388046 -0.024393 0.002091 0.001388 -0.022224 -0.000002 9 H -0.024384 0.388051 -0.022233 0.001387 0.002091 -0.000966 10 C -0.016646 -0.030399 0.002645 0.002767 -0.021892 0.000119 11 C -0.020857 0.047396 -0.016332 -0.001000 0.001844 -0.001873 12 C -0.005422 -0.031889 0.000389 -0.000012 -0.000004 0.000014 13 C 0.047433 -0.020858 0.001842 -0.000997 -0.016327 0.000004 14 C -0.031941 -0.005443 -0.000004 -0.000012 0.000391 0.000000 15 C -0.030432 -0.016650 -0.021895 0.002779 0.002643 -0.001950 16 H 0.000984 -0.000164 0.000058 -0.000208 0.000660 0.000000 17 H 0.000593 -0.011954 0.001456 0.000036 -0.000045 0.002109 18 H 0.001095 -0.003339 0.000054 0.000000 0.000000 0.000001 19 H 0.000032 0.001582 -0.000021 0.000000 0.000002 0.000000 20 H -0.011953 0.000593 -0.000045 0.000036 0.001455 0.000000 21 H -0.003357 0.001099 0.000000 0.000000 0.000055 0.000000 22 H 0.001583 0.000032 0.000002 0.000000 -0.000021 0.000000 23 H -0.000164 0.000985 0.000660 -0.000208 0.000058 0.000296 7 8 9 10 11 12 1 C -0.083336 0.388046 -0.024384 -0.016646 -0.020857 -0.005422 2 C 0.003747 -0.024393 0.388051 -0.030399 0.047396 -0.031889 3 C -0.001264 0.002091 -0.022233 0.002645 -0.016332 0.000389 4 O -0.045226 0.001388 0.001387 0.002767 -0.001000 -0.000012 5 C 0.576622 -0.022224 0.002091 -0.021892 0.001844 -0.000004 6 O -0.000001 -0.000002 -0.000966 0.000119 -0.001873 0.000014 7 O 8.142101 -0.000966 -0.000002 -0.001950 0.000004 0.000000 8 H -0.000966 0.374423 -0.000081 0.000213 0.000754 -0.000225 9 H -0.000002 -0.000081 0.374416 0.000049 -0.009053 -0.001198 10 C -0.001950 0.000213 0.000049 5.308991 -0.108433 0.010139 11 C 0.000004 0.000754 -0.009053 -0.108433 5.483370 0.267004 12 C 0.000000 -0.000225 -0.001198 0.010139 0.267004 5.441389 13 C -0.001871 -0.009066 0.000753 0.439885 -0.041149 -0.062014 14 C 0.000014 -0.001202 -0.000226 -0.103330 -0.061998 0.231147 15 C 0.000120 0.000050 0.000214 0.407273 0.439866 -0.103371 16 H 0.000296 -0.000006 0.000000 0.401367 0.002504 0.000025 17 H 0.000000 -0.000007 -0.000103 0.003349 0.395525 -0.031452 18 H 0.000000 -0.000145 0.002411 -0.000346 -0.046006 0.387065 19 H 0.000000 0.000008 0.000019 0.000044 -0.051860 0.396787 20 H 0.002105 -0.000102 -0.000007 -0.037541 0.000054 0.002133 21 H 0.000001 0.002416 -0.000145 0.003979 0.002996 -0.037067 22 H 0.000000 0.000019 0.000008 -0.000999 0.003451 -0.042567 23 H 0.000000 0.000000 -0.000006 -0.032200 -0.035671 0.001771 13 14 15 16 17 18 1 C 0.047433 -0.031941 -0.030432 0.000984 0.000593 0.001095 2 C -0.020858 -0.005443 -0.016650 -0.000164 -0.011954 -0.003339 3 C 0.001842 -0.000004 -0.021895 0.000058 0.001456 0.000054 4 O -0.000997 -0.000012 0.002779 -0.000208 0.000036 0.000000 5 C -0.016327 0.000391 0.002643 0.000660 -0.000045 0.000000 6 O 0.000004 0.000000 -0.001950 0.000000 0.002109 0.000001 7 O -0.001871 0.000014 0.000120 0.000296 0.000000 0.000000 8 H -0.009066 -0.001202 0.000050 -0.000006 -0.000007 -0.000145 9 H 0.000753 -0.000226 0.000214 0.000000 -0.000103 0.002411 10 C 0.439885 -0.103330 0.407273 0.401367 0.003349 -0.000346 11 C -0.041149 -0.061998 0.439866 0.002504 0.395525 -0.046006 12 C -0.062014 0.231147 -0.103371 0.000025 -0.031452 0.387065 13 C 5.483323 0.266986 -0.108414 -0.035674 0.000054 0.002997 14 C 0.266986 5.441424 0.010146 0.001771 0.002133 -0.037060 15 C -0.108414 0.010146 5.309093 -0.032211 -0.037551 0.003981 16 H -0.035674 0.001771 -0.032211 0.395692 -0.000031 0.000001 17 H 0.000054 0.002133 -0.037551 -0.000031 0.412471 -0.000995 18 H 0.002997 -0.037060 0.003981 0.000001 -0.000995 0.495881 19 H 0.003451 -0.042578 -0.001006 -0.000005 -0.001019 -0.026083 20 H 0.395522 -0.031462 0.003348 -0.001860 0.000001 -0.000045 21 H -0.046017 0.387056 -0.000345 -0.000021 -0.000045 -0.004336 22 H -0.051842 0.396792 0.000040 -0.000041 -0.000017 0.002061 23 H 0.002502 0.000025 0.401368 -0.001394 -0.001860 -0.000021 19 20 21 22 23 1 C 0.000032 -0.011953 -0.003357 0.001583 -0.000164 2 C 0.001582 0.000593 0.001099 0.000032 0.000985 3 C -0.000021 -0.000045 0.000000 0.000002 0.000660 4 O 0.000000 0.000036 0.000000 0.000000 -0.000208 5 C 0.000002 0.001455 0.000055 -0.000021 0.000058 6 O 0.000000 0.000000 0.000000 0.000000 0.000296 7 O 0.000000 0.002105 0.000001 0.000000 0.000000 8 H 0.000008 -0.000102 0.002416 0.000019 0.000000 9 H 0.000019 -0.000007 -0.000145 0.000008 -0.000006 10 C 0.000044 -0.037541 0.003979 -0.000999 -0.032200 11 C -0.051860 0.000054 0.002996 0.003451 -0.035671 12 C 0.396787 0.002133 -0.037067 -0.042567 0.001771 13 C 0.003451 0.395522 -0.046017 -0.051842 0.002502 14 C -0.042578 -0.031462 0.387056 0.396792 0.000025 15 C -0.001006 0.003348 -0.000345 0.000040 0.401368 16 H -0.000005 -0.001860 -0.000021 -0.000041 -0.001394 17 H -0.001019 0.000001 -0.000045 -0.000017 -0.001860 18 H -0.026083 -0.000045 -0.004336 0.002061 -0.000021 19 H 0.473382 -0.000017 0.002065 -0.005574 -0.000041 20 H -0.000017 0.412483 -0.000990 -0.001021 -0.000031 21 H 0.002065 -0.000990 0.495937 -0.026092 0.000001 22 H -0.005574 -0.001021 -0.026092 0.473367 -0.000005 23 H -0.000041 -0.000031 0.000001 -0.000005 0.395663 Mulliken atomic charges: 1 1 C -0.366632 2 C -0.366635 3 C 0.915251 4 O -0.712553 5 C 0.915318 6 O -0.590374 7 O -0.590395 8 H 0.289013 9 H 0.289005 10 C -0.227086 11 C -0.250536 12 C -0.422644 13 C -0.250527 14 C -0.422629 15 C -0.227095 16 H 0.268254 17 H 0.267353 18 H 0.222830 19 H 0.250833 20 H 0.267345 21 H 0.222812 22 H 0.250822 23 H 0.268270 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.077619 2 C -0.077630 3 C 0.915251 4 O -0.712553 5 C 0.915318 6 O -0.590374 7 O -0.590395 10 C 0.041168 11 C 0.016817 12 C 0.051019 13 C 0.016819 14 C 0.051005 15 C 0.041176 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.115461 2 C -0.115632 3 C 1.195305 4 O -0.864743 5 C 1.195172 6 O -0.769316 7 O -0.769288 8 H 0.073789 9 H 0.073815 10 C -0.135107 11 C -0.004611 12 C 0.079787 13 C -0.004749 14 C 0.079821 15 C -0.135188 16 H 0.078231 17 H 0.038528 18 H -0.005779 19 H -0.002773 20 H 0.038506 21 H -0.005790 22 H -0.002764 23 H 0.078247 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.041672 2 C -0.041818 3 C 1.195305 4 O -0.864743 5 C 1.195172 6 O -0.769316 7 O -0.769288 8 H 0.000000 9 H 0.000000 10 C -0.056876 11 C 0.033917 12 C 0.071235 13 C 0.033757 14 C 0.071266 15 C -0.056941 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1863.5936 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.3206 Y= -0.0005 Z= 2.2654 Tot= 6.7143 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.1113 YY= -85.0866 ZZ= -71.4844 XY= -0.0007 XZ= 0.4998 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5506 YY= -4.5258 ZZ= 9.0764 XY= -0.0007 XZ= 0.4998 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.1304 YYY= -0.0027 ZZZ= -0.4070 XYY= -31.8124 XXY= 0.0013 XXZ= 12.6534 XZZ= 9.4473 YZZ= 0.0003 YYZ= 2.8880 XYZ= 0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1229.7040 YYYY= -860.9127 ZZZZ= -368.3457 XXXY= 0.0026 XXXZ= 4.7238 YYYX= -0.0082 YYYZ= 0.0021 ZZZX= -24.7011 ZZZY= -0.0100 XXYY= -394.5445 XXZZ= -276.8271 YYZZ= -179.7740 XXYZ= 0.0056 YYXZ= -2.3005 ZZXY= 0.0002 N-N= 8.246840414888D+02 E-N=-3.066519944593D+03 KE= 6.044488916641D+02 Exact polarizability: 93.871 -0.005 108.793 -0.030 -0.001 82.184 Approx polarizability: 81.085 -0.008 119.005 0.666 -0.002 88.441 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -643.5030 -1.6964 -1.4460 -0.0006 -0.0001 0.0003 Low frequencies --- 0.9396 64.9606 142.0652 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -643.5030 64.9606 142.0652 Red. masses -- 7.6014 4.1859 7.2198 Frc consts -- 1.8546 0.0104 0.0859 IR Inten -- 36.4874 2.2394 0.6296 Raman Activ -- 83.7126 0.7500 2.3560 Depolar (P) -- 0.5920 0.7500 0.7500 Depolar (U) -- 0.7437 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 -0.11 0.25 0.02 0.06 -0.03 0.02 0.17 -0.04 2 6 0.26 0.11 0.25 -0.02 0.06 0.03 -0.02 0.17 0.04 3 6 0.02 0.01 0.00 -0.02 -0.02 0.09 -0.12 0.08 -0.03 4 8 0.01 0.00 -0.03 0.00 -0.07 0.00 0.00 0.03 0.00 5 6 0.02 -0.01 0.00 0.02 -0.02 -0.09 0.12 0.08 0.03 6 8 -0.02 0.00 0.00 -0.03 -0.05 0.18 -0.32 0.02 -0.15 7 8 -0.02 0.00 0.00 0.03 -0.05 -0.18 0.32 0.02 0.15 8 1 -0.21 0.04 -0.15 0.07 0.11 -0.04 0.02 0.23 -0.08 9 1 -0.21 -0.04 -0.15 -0.07 0.11 0.04 -0.02 0.23 0.08 10 6 -0.01 0.09 0.05 -0.06 0.15 0.05 -0.07 -0.09 -0.04 11 6 -0.25 -0.10 -0.27 0.08 0.03 -0.12 0.12 -0.06 0.07 12 6 0.01 0.00 -0.01 0.00 -0.11 -0.13 0.02 -0.13 -0.03 13 6 -0.25 0.10 -0.27 -0.08 0.03 0.12 -0.12 -0.07 -0.07 14 6 0.01 0.00 -0.01 0.00 -0.11 0.13 -0.02 -0.13 0.03 15 6 -0.01 -0.09 0.05 0.06 0.15 -0.05 0.07 -0.09 0.04 16 1 0.21 0.00 0.14 -0.11 0.26 0.09 -0.15 -0.08 -0.09 17 1 -0.11 -0.06 -0.11 0.16 0.04 -0.19 0.26 -0.04 0.15 18 1 0.12 -0.01 -0.01 -0.09 -0.28 -0.19 -0.08 -0.16 -0.03 19 1 -0.07 0.03 0.14 0.05 -0.04 -0.28 0.07 -0.14 -0.14 20 1 -0.11 0.06 -0.11 -0.16 0.04 0.19 -0.26 -0.04 -0.15 21 1 0.12 0.01 -0.01 0.09 -0.28 0.19 0.08 -0.16 0.03 22 1 -0.07 -0.03 0.14 -0.05 -0.04 0.28 -0.07 -0.14 0.14 23 1 0.21 0.00 0.14 0.11 0.26 -0.09 0.15 -0.08 0.09 4 5 6 A A A Frequencies -- 152.5184 191.7047 200.4122 Red. masses -- 6.9901 14.8788 2.2410 Frc consts -- 0.0958 0.3222 0.0530 IR Inten -- 6.0865 1.0209 0.8978 Raman Activ -- 0.7442 0.2312 0.6864 Depolar (P) -- 0.2358 0.3724 0.7500 Depolar (U) -- 0.3816 0.5427 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.16 0.00 0.00 -0.04 0.00 0.01 -0.01 2 6 -0.03 0.00 -0.16 0.00 0.00 -0.04 0.00 0.01 0.01 3 6 0.11 0.01 0.01 0.09 -0.01 0.05 0.00 0.03 0.00 4 8 0.17 0.00 0.06 0.55 0.00 0.55 0.00 0.04 0.00 5 6 0.11 -0.01 0.01 0.09 0.01 0.05 0.00 0.03 0.00 6 8 0.23 0.02 0.16 -0.24 -0.07 -0.28 0.02 0.04 -0.01 7 8 0.23 -0.02 0.16 -0.24 0.06 -0.28 -0.02 0.04 0.01 8 1 -0.06 -0.01 -0.17 -0.08 0.01 -0.10 0.01 0.02 -0.01 9 1 -0.06 0.01 -0.17 -0.08 -0.01 -0.10 -0.01 0.02 0.01 10 6 -0.25 0.00 -0.10 -0.08 0.00 -0.02 0.01 -0.08 -0.01 11 6 -0.14 -0.01 -0.06 -0.03 0.00 0.00 -0.09 -0.05 -0.01 12 6 -0.05 0.00 0.07 -0.01 0.00 0.03 -0.13 0.02 -0.13 13 6 -0.14 0.01 -0.06 -0.03 0.00 0.00 0.09 -0.05 0.01 14 6 -0.05 0.00 0.07 -0.01 0.00 0.03 0.13 0.02 0.13 15 6 -0.25 0.00 -0.10 -0.08 0.00 -0.02 -0.01 -0.08 0.01 16 1 -0.35 0.00 -0.17 -0.10 0.01 -0.04 -0.01 -0.10 -0.03 17 1 -0.16 -0.01 -0.09 0.00 0.01 0.00 -0.12 -0.05 0.03 18 1 0.06 0.00 0.06 0.02 0.00 0.03 -0.39 -0.14 -0.18 19 1 -0.10 0.00 0.17 -0.02 0.00 0.06 -0.11 0.25 -0.37 20 1 -0.16 0.01 -0.09 0.00 -0.01 0.00 0.12 -0.05 -0.03 21 1 0.06 0.00 0.06 0.02 0.00 0.03 0.39 -0.15 0.18 22 1 -0.10 0.00 0.17 -0.02 0.00 0.06 0.11 0.25 0.37 23 1 -0.35 0.00 -0.17 -0.10 -0.01 -0.04 0.01 -0.10 0.03 7 8 9 A A A Frequencies -- 260.6783 262.9276 405.2058 Red. masses -- 3.6189 3.9808 3.3754 Frc consts -- 0.1449 0.1621 0.3265 IR Inten -- 1.0010 4.2620 0.7923 Raman Activ -- 1.6022 4.9910 12.0014 Depolar (P) -- 0.7500 0.6496 0.4776 Depolar (U) -- 0.8571 0.7876 0.6464 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.07 -0.05 -0.04 -0.01 0.03 0.09 0.01 0.16 2 6 0.03 0.07 0.05 -0.04 0.01 0.02 0.09 -0.01 0.16 3 6 -0.04 0.05 0.03 -0.06 0.00 0.04 0.03 0.00 0.05 4 8 0.00 0.04 0.00 -0.06 0.00 0.02 -0.05 0.00 0.02 5 6 0.04 0.05 -0.03 -0.06 0.00 0.04 0.03 0.00 0.05 6 8 -0.06 0.04 0.03 -0.10 -0.02 0.07 0.03 0.02 -0.05 7 8 0.06 0.04 -0.03 -0.10 0.02 0.07 0.03 -0.02 -0.05 8 1 0.02 0.08 -0.02 -0.08 0.00 -0.01 0.11 0.00 0.18 9 1 -0.03 0.08 0.02 -0.08 -0.01 -0.01 0.11 0.00 0.18 10 6 0.11 -0.01 0.08 -0.06 0.00 -0.15 -0.18 0.00 -0.08 11 6 -0.19 -0.09 -0.16 0.09 0.00 -0.10 0.10 0.02 0.05 12 6 0.00 -0.08 0.06 0.23 0.00 0.09 -0.03 -0.01 -0.11 13 6 0.19 -0.09 0.16 0.08 0.00 -0.10 0.10 -0.02 0.05 14 6 0.00 -0.08 -0.06 0.23 0.00 0.09 -0.03 0.01 -0.11 15 6 -0.11 -0.01 -0.08 -0.06 0.00 -0.15 -0.18 0.00 -0.08 16 1 0.20 -0.01 0.14 -0.18 0.00 -0.24 -0.34 -0.01 -0.21 17 1 -0.21 -0.10 -0.24 0.11 0.00 -0.12 0.17 0.03 0.09 18 1 0.26 -0.01 0.07 0.39 0.00 0.08 -0.22 -0.01 -0.10 19 1 -0.11 -0.11 0.33 0.15 0.02 0.25 0.06 0.01 -0.30 20 1 0.22 -0.10 0.23 0.10 0.00 -0.12 0.17 -0.03 0.09 21 1 -0.25 -0.01 -0.07 0.40 0.00 0.08 -0.22 0.01 -0.10 22 1 0.11 -0.11 -0.32 0.14 -0.01 0.26 0.06 -0.01 -0.30 23 1 -0.21 -0.01 -0.15 -0.18 0.00 -0.24 -0.34 0.01 -0.21 10 11 12 A A A Frequencies -- 438.3982 492.2127 594.3392 Red. masses -- 9.3491 6.0670 5.4985 Frc consts -- 1.0587 0.8660 1.1444 IR Inten -- 13.0764 1.9497 1.4407 Raman Activ -- 1.2360 9.6673 2.2532 Depolar (P) -- 0.7461 0.7500 0.7500 Depolar (U) -- 0.8546 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.18 0.03 0.09 0.22 -0.04 0.30 -0.05 -0.06 0.05 2 6 -0.18 -0.03 0.09 -0.22 -0.04 -0.30 0.05 -0.06 -0.05 3 6 -0.08 0.02 0.09 -0.12 0.07 -0.16 0.02 0.05 -0.03 4 8 -0.21 0.00 0.24 0.00 0.06 0.00 0.00 0.06 0.00 5 6 -0.08 -0.02 0.09 0.12 0.07 0.16 -0.02 0.05 0.03 6 8 0.25 0.22 -0.25 -0.03 0.04 0.14 -0.08 0.00 0.06 7 8 0.25 -0.22 -0.25 0.03 0.04 -0.14 0.08 0.00 -0.06 8 1 -0.27 -0.01 0.07 0.19 -0.20 0.41 -0.09 -0.16 0.11 9 1 -0.27 0.01 0.07 -0.19 -0.20 -0.41 0.09 -0.16 -0.11 10 6 0.06 0.00 -0.02 0.07 -0.01 0.00 -0.06 -0.18 0.18 11 6 -0.04 0.00 -0.07 0.00 -0.01 0.05 0.11 -0.06 -0.12 12 6 0.05 0.00 0.06 -0.03 -0.07 0.02 0.16 0.20 -0.10 13 6 -0.04 0.00 -0.07 0.00 -0.01 -0.05 -0.11 -0.06 0.12 14 6 0.05 0.00 0.06 0.03 -0.07 -0.02 -0.16 0.20 0.10 15 6 0.06 0.00 -0.02 -0.07 -0.01 0.00 0.06 -0.18 -0.18 16 1 0.09 0.01 0.01 0.15 -0.06 0.02 0.00 -0.04 0.31 17 1 -0.12 -0.02 -0.12 0.00 -0.02 0.00 -0.08 -0.08 0.07 18 1 0.20 0.00 0.06 -0.05 -0.06 0.03 0.20 0.15 -0.13 19 1 -0.02 0.00 0.21 -0.03 -0.07 0.01 0.18 0.13 -0.08 20 1 -0.12 0.02 -0.12 0.00 -0.02 0.00 0.08 -0.08 -0.07 21 1 0.20 0.00 0.06 0.05 -0.06 -0.03 -0.20 0.15 0.13 22 1 -0.02 0.00 0.21 0.03 -0.07 -0.01 -0.18 0.13 0.08 23 1 0.09 -0.01 0.01 -0.15 -0.06 -0.02 0.00 -0.04 -0.31 13 14 15 A A A Frequencies -- 618.4518 636.1692 649.5861 Red. masses -- 2.7263 5.6506 4.4130 Frc consts -- 0.6144 1.3474 1.0971 IR Inten -- 0.1346 0.0797 5.3490 Raman Activ -- 3.7675 13.8043 2.0712 Depolar (P) -- 0.7500 0.2681 0.7500 Depolar (U) -- 0.8571 0.4229 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.04 -0.03 0.06 0.02 0.06 0.19 0.12 0.01 2 6 -0.05 0.04 0.03 0.06 -0.02 0.06 -0.19 0.12 -0.01 3 6 -0.02 -0.03 0.04 0.04 -0.05 0.04 -0.15 -0.09 0.04 4 8 0.00 -0.04 0.00 -0.03 0.00 -0.01 0.00 -0.10 0.00 5 6 0.02 -0.03 -0.04 0.04 0.05 0.04 0.15 -0.09 -0.04 6 8 0.04 0.01 -0.04 0.00 -0.07 -0.01 0.13 0.04 -0.08 7 8 -0.04 0.01 0.04 0.00 0.07 -0.01 -0.13 0.04 0.08 8 1 0.05 0.14 -0.11 0.14 -0.01 0.14 0.38 0.28 -0.03 9 1 -0.05 0.14 0.11 0.14 0.01 0.14 -0.38 0.28 0.03 10 6 0.20 -0.02 0.10 0.12 -0.03 -0.20 -0.12 -0.06 0.02 11 6 0.10 0.03 0.06 -0.03 0.29 -0.02 -0.01 -0.04 -0.08 12 6 0.04 -0.01 -0.01 -0.16 0.06 0.12 0.04 0.05 -0.02 13 6 -0.10 0.03 -0.06 -0.03 -0.29 -0.02 0.01 -0.04 0.08 14 6 -0.04 -0.01 0.02 -0.16 -0.06 0.12 -0.04 0.05 0.02 15 6 -0.20 -0.02 -0.10 0.12 0.03 -0.20 0.12 -0.06 -0.02 16 1 0.48 -0.07 0.27 0.04 0.20 -0.09 -0.25 0.02 -0.02 17 1 0.03 0.02 0.02 -0.17 0.27 -0.05 -0.02 -0.03 0.03 18 1 -0.14 -0.05 -0.02 0.09 -0.02 0.08 0.19 0.07 -0.02 19 1 0.13 -0.02 -0.21 -0.15 -0.11 0.22 -0.02 0.02 0.14 20 1 -0.03 0.02 -0.02 -0.17 -0.27 -0.05 0.02 -0.03 -0.03 21 1 0.14 -0.05 0.02 0.09 0.02 0.08 -0.19 0.07 0.02 22 1 -0.13 -0.02 0.21 -0.15 0.11 0.22 0.02 0.02 -0.14 23 1 -0.48 -0.07 -0.27 0.04 -0.20 -0.09 0.25 0.02 0.02 16 17 18 A A A Frequencies -- 684.5848 799.7556 815.9974 Red. masses -- 10.3726 8.4740 3.2257 Frc consts -- 2.8641 3.1934 1.2655 IR Inten -- 2.7319 15.1009 59.4219 Raman Activ -- 11.0805 0.5313 2.4680 Depolar (P) -- 0.1365 0.7500 0.3548 Depolar (U) -- 0.2402 0.8571 0.5238 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.05 -0.13 0.36 0.14 -0.04 -0.01 -0.04 2 6 0.00 0.05 0.05 0.13 0.36 -0.14 -0.04 0.01 -0.04 3 6 -0.04 0.35 -0.07 0.17 -0.04 -0.26 0.18 0.04 0.20 4 8 0.23 0.00 -0.12 0.00 -0.03 0.00 -0.05 0.00 -0.13 5 6 -0.04 -0.35 -0.07 -0.17 -0.04 0.26 0.18 -0.04 0.20 6 8 -0.10 0.39 0.07 0.08 -0.22 -0.01 -0.05 0.01 -0.05 7 8 -0.10 -0.39 0.07 -0.08 -0.22 0.01 -0.05 -0.01 -0.05 8 1 0.21 0.22 -0.07 -0.04 0.31 0.24 -0.42 0.03 -0.29 9 1 0.21 -0.22 -0.07 0.04 0.31 -0.24 -0.42 -0.03 -0.29 10 6 0.02 0.00 -0.06 0.01 -0.03 0.02 -0.04 0.01 -0.01 11 6 0.02 0.11 0.01 -0.02 0.00 -0.02 0.01 0.00 0.00 12 6 -0.04 0.02 0.03 0.00 0.00 -0.02 -0.02 -0.03 0.01 13 6 0.02 -0.11 0.01 0.02 0.00 0.02 0.01 0.00 0.00 14 6 -0.04 -0.02 0.03 0.00 0.00 0.02 -0.02 0.03 0.01 15 6 0.02 0.00 -0.06 -0.01 -0.03 -0.02 -0.04 -0.01 -0.01 16 1 0.05 0.07 0.01 0.03 -0.03 0.04 0.22 -0.04 0.14 17 1 0.11 0.14 0.11 0.07 0.02 0.09 0.22 0.05 0.12 18 1 -0.01 -0.02 0.01 0.05 -0.02 -0.02 0.02 -0.01 0.02 19 1 -0.01 -0.02 0.00 -0.03 0.00 0.03 -0.03 -0.03 0.04 20 1 0.11 -0.14 0.11 -0.07 0.02 -0.09 0.22 -0.05 0.12 21 1 -0.01 0.02 0.01 -0.05 -0.02 0.02 0.02 0.01 0.02 22 1 -0.01 0.02 0.00 0.03 0.00 -0.03 -0.03 0.03 0.04 23 1 0.05 -0.07 0.01 -0.03 -0.03 -0.04 0.22 0.04 0.14 19 20 21 A A A Frequencies -- 832.0198 844.5841 862.1340 Red. masses -- 1.4311 7.7653 3.5177 Frc consts -- 0.5837 3.2636 1.5405 IR Inten -- 20.7154 0.2407 2.7188 Raman Activ -- 8.0273 13.4927 19.8545 Depolar (P) -- 0.2255 0.7500 0.0035 Depolar (U) -- 0.3680 0.8571 0.0070 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.01 0.15 0.02 0.19 0.00 -0.02 -0.01 2 6 -0.02 -0.03 0.01 -0.15 0.02 -0.19 0.00 0.02 -0.01 3 6 0.06 0.02 0.06 0.34 0.04 0.32 0.00 0.00 0.00 4 8 0.00 0.00 -0.05 0.00 0.01 0.00 -0.01 0.00 0.00 5 6 0.06 -0.02 0.06 -0.34 0.04 -0.32 0.00 0.00 0.00 6 8 -0.03 0.01 -0.01 -0.08 -0.04 -0.09 0.00 0.00 0.00 7 8 -0.03 -0.01 -0.01 0.08 -0.04 0.09 0.00 0.00 0.00 8 1 0.16 0.01 0.12 0.33 0.05 0.27 -0.23 0.03 -0.18 9 1 0.16 -0.01 0.12 -0.33 0.05 -0.27 -0.23 -0.03 -0.18 10 6 0.05 -0.02 0.03 0.00 -0.02 0.02 -0.04 0.00 0.07 11 6 -0.01 -0.05 -0.01 -0.01 -0.01 -0.01 -0.08 0.16 0.06 12 6 0.00 0.02 -0.01 -0.03 0.00 0.00 0.15 0.20 -0.10 13 6 -0.01 0.05 -0.01 0.01 -0.01 0.01 -0.08 -0.16 0.06 14 6 0.00 -0.02 -0.01 0.03 0.00 0.00 0.15 -0.20 -0.10 15 6 0.05 0.02 0.03 0.00 -0.02 -0.02 -0.04 0.00 0.07 16 1 -0.35 0.02 -0.22 -0.04 0.00 0.00 -0.08 0.09 0.11 17 1 -0.41 -0.13 -0.29 0.00 -0.01 -0.01 -0.31 0.14 0.13 18 1 0.00 0.04 0.00 0.04 0.02 0.01 0.02 0.16 -0.11 19 1 0.00 0.00 0.01 -0.07 0.01 0.08 0.18 0.21 -0.16 20 1 -0.41 0.13 -0.29 0.00 -0.01 0.00 -0.31 -0.14 0.13 21 1 0.00 -0.04 0.00 -0.04 0.02 -0.01 0.02 -0.16 -0.11 22 1 0.00 0.00 0.01 0.07 0.01 -0.08 0.18 -0.21 -0.16 23 1 -0.35 -0.02 -0.22 0.04 0.00 0.00 -0.08 -0.09 0.11 22 23 24 A A A Frequencies -- 886.8434 932.1604 952.8585 Red. masses -- 1.2232 7.8992 1.7315 Frc consts -- 0.5668 4.0441 0.9263 IR Inten -- 24.1135 1.4322 7.0662 Raman Activ -- 5.7818 5.1581 3.1800 Depolar (P) -- 0.6535 0.6499 0.7500 Depolar (U) -- 0.7904 0.7878 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.29 -0.02 -0.28 0.01 0.02 0.01 2 6 0.00 0.01 0.00 0.29 0.02 -0.28 -0.01 0.02 -0.01 3 6 -0.01 0.00 -0.01 0.01 0.07 0.09 0.01 0.00 0.01 4 8 0.00 0.00 0.00 -0.31 0.00 0.26 0.00 0.00 0.00 5 6 -0.01 0.00 -0.01 0.01 -0.07 0.09 -0.01 0.00 -0.01 6 8 0.00 0.00 0.00 -0.07 0.09 0.03 0.00 0.00 0.00 7 8 0.00 0.00 0.00 -0.07 -0.09 0.03 0.00 0.00 0.00 8 1 -0.21 0.03 -0.15 0.38 -0.18 -0.13 0.03 0.02 0.02 9 1 -0.21 -0.03 -0.15 0.39 0.18 -0.13 -0.02 0.02 -0.02 10 6 0.03 0.01 -0.01 0.00 0.00 0.00 -0.02 0.03 -0.11 11 6 0.01 0.01 -0.01 -0.01 0.00 0.00 -0.03 -0.02 0.02 12 6 0.02 -0.03 0.08 -0.01 0.00 0.01 0.13 0.00 -0.03 13 6 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.02 -0.02 -0.02 14 6 0.02 0.02 0.08 -0.01 0.00 0.01 -0.13 0.00 0.03 15 6 0.03 -0.01 -0.01 0.00 0.00 0.00 0.02 0.03 0.11 16 1 -0.11 0.06 -0.07 -0.01 0.01 0.00 0.19 -0.10 -0.05 17 1 -0.04 0.00 -0.08 -0.05 -0.01 -0.03 -0.48 -0.11 -0.29 18 1 -0.35 -0.33 -0.02 -0.09 -0.06 -0.01 -0.02 -0.08 -0.06 19 1 0.10 0.24 -0.31 0.02 0.04 -0.09 0.21 -0.04 -0.18 20 1 -0.04 0.00 -0.08 -0.05 0.01 -0.03 0.48 -0.11 0.29 21 1 -0.35 0.33 -0.02 -0.09 0.07 -0.01 0.02 -0.08 0.06 22 1 0.10 -0.24 -0.31 0.02 -0.04 -0.09 -0.21 -0.04 0.18 23 1 -0.11 -0.06 -0.07 -0.01 -0.01 0.00 -0.19 -0.10 0.05 25 26 27 A A A Frequencies -- 960.9679 961.9916 1014.0282 Red. masses -- 2.3719 1.2663 7.5572 Frc consts -- 1.2905 0.6904 4.5784 IR Inten -- 0.6506 69.4998 95.6218 Raman Activ -- 3.0514 10.5206 0.2217 Depolar (P) -- 0.7492 0.4154 0.7500 Depolar (U) -- 0.8566 0.5870 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.00 0.04 -0.02 0.00 0.15 -0.05 -0.12 2 6 0.02 -0.01 0.00 0.03 0.02 0.00 -0.15 -0.05 0.12 3 6 -0.01 0.00 0.02 -0.02 0.00 -0.03 0.01 -0.12 -0.03 4 8 0.00 -0.01 0.00 -0.01 0.00 0.02 0.00 0.54 0.00 5 6 0.01 0.00 -0.02 -0.02 0.00 -0.03 -0.01 -0.12 0.03 6 8 0.00 0.01 0.00 0.01 0.00 0.01 0.00 -0.17 0.02 7 8 0.00 0.01 0.00 0.01 0.00 0.01 0.00 -0.17 -0.02 8 1 0.03 -0.06 0.07 -0.37 0.08 -0.32 0.26 0.27 -0.34 9 1 -0.05 -0.06 -0.09 -0.37 -0.08 -0.32 -0.26 0.27 0.34 10 6 0.04 -0.06 0.01 0.04 0.01 0.03 -0.02 -0.01 0.01 11 6 -0.10 0.16 0.01 0.05 0.00 0.01 -0.01 0.03 0.00 12 6 0.08 -0.05 -0.09 -0.05 0.00 -0.01 0.00 -0.01 -0.01 13 6 0.11 0.16 0.00 0.05 0.00 0.01 0.01 0.03 0.00 14 6 -0.08 -0.05 0.09 -0.05 0.00 -0.01 0.00 -0.01 0.01 15 6 -0.04 -0.07 0.00 0.04 -0.01 0.03 0.02 -0.01 -0.01 16 1 -0.13 -0.20 -0.21 -0.32 0.06 -0.19 -0.02 -0.02 0.01 17 1 0.09 0.22 0.31 0.04 -0.01 0.01 -0.05 0.03 0.03 18 1 0.27 -0.20 -0.16 0.09 0.17 0.05 0.06 -0.02 -0.02 19 1 0.07 -0.18 0.01 -0.03 -0.20 0.12 -0.01 -0.04 0.04 20 1 -0.08 0.22 -0.31 0.04 0.00 0.02 0.05 0.03 -0.03 21 1 -0.26 -0.21 0.16 0.09 -0.16 0.05 -0.06 -0.02 0.02 22 1 -0.07 -0.17 0.00 -0.03 0.21 0.12 0.01 -0.04 -0.04 23 1 0.11 -0.20 0.20 -0.32 -0.06 -0.20 0.02 -0.02 -0.01 28 29 30 A A A Frequencies -- 1072.5436 1073.5109 1105.5266 Red. masses -- 2.8693 1.5566 2.1436 Frc consts -- 1.9447 1.0569 1.5436 IR Inten -- 9.6796 16.0417 30.9459 Raman Activ -- 8.8599 8.9941 0.0222 Depolar (P) -- 0.2973 0.7497 0.7496 Depolar (U) -- 0.4583 0.8570 0.8569 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 0.07 -0.01 0.01 0.07 -0.02 0.00 2 6 -0.01 0.01 -0.01 -0.07 -0.01 -0.01 -0.07 -0.02 0.00 3 6 0.00 0.00 0.01 0.05 0.03 -0.04 0.04 0.03 -0.04 4 8 0.00 0.00 -0.01 0.00 -0.06 0.00 0.00 -0.03 0.00 5 6 0.01 0.00 0.01 -0.05 0.03 0.04 -0.04 0.03 0.04 6 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 8 1 0.03 -0.09 0.08 -0.38 0.14 -0.39 -0.22 0.14 -0.30 9 1 0.01 0.08 0.06 0.38 0.15 0.39 0.22 0.14 0.30 10 6 0.05 0.13 -0.10 -0.05 -0.03 0.03 0.13 0.05 -0.04 11 6 0.01 -0.14 0.02 0.01 0.06 0.02 -0.01 -0.11 0.00 12 6 -0.04 0.18 0.05 -0.05 -0.02 -0.02 0.06 0.04 -0.07 13 6 0.01 0.14 0.02 -0.01 0.06 -0.02 0.01 -0.11 0.00 14 6 -0.04 -0.17 0.05 0.05 -0.03 0.02 -0.06 0.04 0.07 15 6 0.05 -0.12 -0.10 0.05 -0.03 -0.03 -0.13 0.05 0.04 16 1 0.04 0.13 -0.13 0.07 -0.03 0.12 -0.32 0.11 -0.32 17 1 0.05 -0.11 0.44 -0.27 0.01 -0.08 0.21 -0.07 0.07 18 1 -0.19 0.24 0.08 0.15 -0.02 -0.03 0.10 0.06 -0.07 19 1 -0.05 0.25 0.02 -0.10 -0.05 0.12 0.01 0.06 0.03 20 1 0.03 0.11 0.44 0.28 0.01 0.10 -0.21 -0.07 -0.07 21 1 -0.19 -0.24 0.08 -0.15 -0.03 0.03 -0.10 0.06 0.07 22 1 -0.05 -0.24 0.03 0.10 -0.06 -0.12 -0.01 0.06 -0.03 23 1 0.04 -0.13 -0.12 -0.07 -0.03 -0.12 0.32 0.11 0.32 31 32 33 A A A Frequencies -- 1119.9358 1148.3827 1164.4242 Red. masses -- 1.3558 1.5189 1.4037 Frc consts -- 1.0019 1.1802 1.1214 IR Inten -- 5.4751 0.3555 18.3317 Raman Activ -- 1.4146 0.9223 18.1398 Depolar (P) -- 0.1764 0.7500 0.3008 Depolar (U) -- 0.2999 0.8571 0.4625 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 -0.02 0.01 -0.02 -0.03 -0.03 0.07 0.02 2 6 -0.02 0.04 -0.02 -0.01 -0.02 0.03 -0.03 -0.07 0.02 3 6 0.00 0.00 0.02 0.02 0.02 -0.02 0.05 0.02 -0.03 4 8 0.01 0.00 -0.02 0.00 -0.02 0.00 -0.05 0.00 0.04 5 6 0.00 0.00 0.02 -0.02 0.02 0.02 0.05 -0.02 -0.03 6 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.02 0.00 7 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.02 0.00 8 1 0.04 -0.27 0.21 0.17 0.01 0.04 0.25 0.54 -0.22 9 1 0.04 0.27 0.21 -0.17 0.01 -0.04 0.24 -0.54 -0.22 10 6 0.05 0.01 0.03 -0.03 0.03 -0.08 0.02 0.02 -0.01 11 6 -0.07 0.02 -0.02 0.00 -0.04 0.00 -0.05 -0.01 0.01 12 6 0.02 -0.05 -0.02 -0.02 0.02 -0.10 0.02 -0.03 -0.01 13 6 -0.07 -0.02 -0.02 0.00 -0.04 0.00 -0.05 0.01 0.01 14 6 0.02 0.05 -0.02 0.02 0.02 0.10 0.02 0.03 -0.02 15 6 0.05 -0.01 0.03 0.03 0.03 0.08 0.02 -0.02 -0.01 16 1 -0.33 0.14 -0.15 0.45 -0.07 0.18 -0.09 0.10 -0.04 17 1 0.30 0.11 0.29 0.24 0.01 0.13 0.09 0.03 0.20 18 1 0.08 -0.12 -0.05 0.25 0.07 -0.08 0.04 -0.07 -0.03 19 1 -0.02 0.03 0.01 -0.14 -0.03 0.20 -0.02 0.05 0.01 20 1 0.30 -0.11 0.29 -0.24 0.01 -0.12 0.09 -0.03 0.20 21 1 0.08 0.12 -0.05 -0.25 0.07 0.08 0.04 0.07 -0.03 22 1 -0.02 -0.03 0.01 0.14 -0.03 -0.20 -0.02 -0.05 0.01 23 1 -0.33 -0.14 -0.15 -0.45 -0.07 -0.18 -0.09 -0.10 -0.04 34 35 36 A A A Frequencies -- 1167.2098 1181.8268 1185.9810 Red. masses -- 2.4004 1.8477 1.6200 Frc consts -- 1.9268 1.5205 1.3425 IR Inten -- 64.7259 1.5845 1.9295 Raman Activ -- 0.9664 9.7969 1.3223 Depolar (P) -- 0.7493 0.3941 0.7500 Depolar (U) -- 0.8567 0.5654 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.05 -0.12 -0.01 0.01 0.00 -0.04 0.01 -0.02 2 6 -0.05 -0.05 0.12 -0.01 -0.01 0.00 0.04 0.01 0.02 3 6 0.10 0.09 -0.12 0.01 0.01 0.00 -0.01 -0.01 0.00 4 8 0.00 -0.09 0.00 -0.01 0.00 0.01 0.00 0.01 0.00 5 6 -0.10 0.09 0.12 0.01 -0.01 0.00 0.01 -0.01 0.00 6 8 -0.01 0.01 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 7 8 0.01 0.01 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 8 1 0.60 0.13 0.02 0.09 0.10 -0.01 0.20 -0.07 0.19 9 1 -0.61 0.14 -0.02 0.09 -0.10 -0.01 -0.20 -0.08 -0.19 10 6 0.00 -0.02 0.03 0.00 -0.11 0.07 0.06 -0.01 0.02 11 6 -0.01 0.03 -0.01 0.01 0.01 -0.08 0.09 0.01 0.05 12 6 0.02 -0.01 0.05 -0.03 0.11 0.03 -0.07 0.00 -0.08 13 6 0.01 0.03 0.01 0.01 -0.01 -0.08 -0.09 0.01 -0.05 14 6 -0.02 -0.01 -0.05 -0.03 -0.11 0.03 0.07 0.00 0.08 15 6 0.00 -0.02 -0.03 0.00 0.11 0.07 -0.06 -0.01 -0.02 16 1 -0.11 -0.01 -0.04 -0.08 -0.37 -0.15 -0.23 0.03 -0.16 17 1 -0.06 0.02 -0.05 0.43 0.07 -0.11 -0.32 -0.08 -0.24 18 1 -0.14 -0.03 0.04 -0.07 0.08 0.02 0.23 0.11 -0.04 19 1 0.07 0.01 -0.08 -0.09 0.25 0.04 -0.16 -0.09 0.21 20 1 0.05 0.02 0.05 0.42 -0.07 -0.11 0.32 -0.08 0.24 21 1 0.14 -0.04 -0.04 -0.07 -0.08 0.02 -0.23 0.11 0.04 22 1 -0.07 0.01 0.08 -0.09 -0.25 0.04 0.16 -0.09 -0.21 23 1 0.11 -0.01 0.04 -0.08 0.37 -0.15 0.23 0.03 0.16 37 38 39 A A A Frequencies -- 1301.8383 1310.5364 1324.9123 Red. masses -- 1.2275 2.4281 1.4251 Frc consts -- 1.2257 2.4571 1.4739 IR Inten -- 1.7928 234.9336 84.4538 Raman Activ -- 12.0466 49.6017 2.6905 Depolar (P) -- 0.7500 0.2578 0.2460 Depolar (U) -- 0.8571 0.4100 0.3949 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.07 -0.05 0.03 0.02 0.02 -0.03 2 6 0.01 0.00 0.00 -0.07 0.05 0.03 0.02 -0.02 -0.03 3 6 0.00 0.00 0.00 0.14 0.07 -0.12 -0.08 -0.04 0.08 4 8 0.00 0.00 0.00 -0.09 0.00 0.08 0.05 0.00 -0.05 5 6 0.00 0.00 0.00 0.14 -0.07 -0.12 -0.08 0.04 0.08 6 8 0.00 0.00 0.00 -0.02 -0.03 0.02 0.01 0.01 -0.01 7 8 0.00 0.00 0.00 -0.02 0.03 0.02 0.01 -0.01 -0.01 8 1 0.05 -0.01 0.03 -0.02 -0.17 0.16 0.14 0.14 -0.06 9 1 -0.05 -0.01 -0.03 -0.02 0.17 0.16 0.14 -0.14 -0.06 10 6 -0.01 0.04 0.03 -0.02 0.04 0.02 0.00 0.02 0.01 11 6 -0.03 -0.04 0.06 0.02 0.01 -0.03 -0.01 0.00 -0.01 12 6 0.01 -0.01 -0.01 0.00 0.02 0.01 0.01 0.00 0.00 13 6 0.03 -0.04 -0.06 0.02 -0.01 -0.03 -0.01 0.00 -0.01 14 6 -0.01 -0.01 0.01 0.00 -0.02 0.01 0.01 0.00 0.00 15 6 0.01 0.04 -0.03 -0.02 -0.04 0.02 0.00 -0.02 0.01 16 1 -0.07 0.35 0.21 -0.06 0.37 0.22 -0.09 0.38 0.20 17 1 -0.29 -0.06 0.46 0.18 0.02 -0.31 0.26 0.02 -0.29 18 1 0.02 -0.03 -0.02 -0.11 0.19 0.08 -0.14 0.25 0.10 19 1 0.03 -0.09 0.00 0.05 -0.05 -0.04 0.02 0.02 -0.03 20 1 0.29 -0.05 -0.46 0.18 -0.02 -0.31 0.26 -0.02 -0.29 21 1 -0.02 -0.04 0.02 -0.11 -0.19 0.08 -0.14 -0.25 0.10 22 1 -0.03 -0.09 0.00 0.05 0.05 -0.04 0.02 -0.02 -0.03 23 1 0.07 0.35 -0.21 -0.06 -0.37 0.22 -0.09 -0.38 0.20 40 41 42 A A A Frequencies -- 1381.9651 1411.6176 1430.0333 Red. masses -- 1.1093 1.7969 1.0827 Frc consts -- 1.2482 2.1096 1.3045 IR Inten -- 4.0156 17.9608 1.2357 Raman Activ -- 9.9997 39.7310 5.5599 Depolar (P) -- 0.6900 0.2821 0.7499 Depolar (U) -- 0.8166 0.4400 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.01 0.02 0.03 0.02 0.00 -0.01 0.01 2 6 0.02 -0.01 0.01 0.02 -0.03 0.02 0.00 -0.01 -0.01 3 6 0.00 0.00 -0.01 0.01 0.01 -0.03 0.00 0.00 0.00 4 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 5 6 0.00 0.00 -0.01 0.01 -0.01 -0.03 0.00 0.00 0.00 6 8 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 7 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 8 1 -0.09 -0.04 -0.01 -0.18 -0.10 0.02 0.00 0.06 -0.04 9 1 -0.09 0.04 -0.01 -0.18 0.10 0.02 0.00 0.06 0.04 10 6 -0.01 0.01 0.00 0.04 -0.07 -0.07 -0.01 0.00 0.01 11 6 0.03 -0.01 0.03 -0.08 0.00 0.07 -0.02 0.00 -0.02 12 6 -0.02 0.00 -0.04 0.05 -0.09 -0.02 -0.03 0.00 -0.04 13 6 0.03 0.01 0.03 -0.08 0.00 0.07 0.02 0.00 0.02 14 6 -0.02 0.00 -0.04 0.06 0.09 -0.02 0.03 0.00 0.04 15 6 -0.01 -0.01 0.00 0.04 0.07 -0.07 0.01 0.00 -0.01 16 1 -0.03 0.16 0.09 0.05 -0.13 -0.10 0.00 -0.03 -0.01 17 1 0.01 -0.03 -0.14 0.02 0.00 -0.04 0.03 0.01 -0.01 18 1 0.18 -0.22 -0.13 -0.26 0.45 0.19 -0.13 0.45 0.13 19 1 -0.30 0.43 0.23 -0.12 0.25 0.09 0.18 -0.45 -0.13 20 1 0.01 0.03 -0.14 0.02 0.00 -0.04 -0.03 0.01 0.01 21 1 0.18 0.22 -0.13 -0.26 -0.44 0.19 0.14 0.45 -0.13 22 1 -0.30 -0.43 0.23 -0.13 -0.26 0.09 -0.18 -0.45 0.12 23 1 -0.02 -0.16 0.09 0.05 0.13 -0.10 0.00 -0.03 0.01 43 44 45 A A A Frequencies -- 1457.0010 1517.2760 1533.1929 Red. masses -- 1.6119 1.3734 1.4124 Frc consts -- 2.0160 1.8628 1.9562 IR Inten -- 0.0004 5.6845 2.7791 Raman Activ -- 0.5615 0.2046 0.5701 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.07 0.10 0.01 0.00 -0.01 0.01 0.00 -0.01 2 6 0.10 -0.07 -0.10 -0.01 0.00 0.01 -0.01 0.00 0.01 3 6 -0.02 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 8 -0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.26 0.58 -0.24 -0.01 -0.02 0.01 -0.02 -0.02 0.00 9 1 -0.26 0.58 0.24 0.01 -0.02 -0.01 0.02 -0.02 0.00 10 6 0.00 0.00 0.00 0.01 -0.01 -0.02 0.00 0.06 0.01 11 6 0.01 0.00 0.00 0.00 -0.02 0.00 0.07 -0.02 -0.08 12 6 -0.01 0.01 0.01 -0.07 0.09 0.05 -0.04 0.01 0.03 13 6 -0.01 0.00 0.00 0.00 -0.02 0.00 -0.07 -0.02 0.08 14 6 0.01 0.01 -0.01 0.07 0.09 -0.05 0.04 0.01 -0.03 15 6 0.00 0.00 0.00 -0.01 -0.01 0.02 0.00 0.06 -0.01 16 1 0.01 -0.02 -0.01 -0.02 0.11 0.04 0.09 -0.42 -0.26 17 1 -0.02 0.00 0.00 0.09 -0.02 -0.11 -0.25 -0.03 0.39 18 1 0.03 -0.08 -0.03 0.21 -0.40 -0.15 0.03 -0.07 0.00 19 1 -0.02 0.03 0.01 0.20 -0.41 -0.14 0.03 -0.06 -0.05 20 1 0.02 0.00 0.00 -0.09 -0.02 0.11 0.25 -0.03 -0.39 21 1 -0.03 -0.08 0.03 -0.21 -0.40 0.15 -0.03 -0.07 0.00 22 1 0.02 0.03 -0.01 -0.20 -0.41 0.14 -0.03 -0.06 0.05 23 1 -0.01 -0.02 0.01 0.02 0.11 -0.04 -0.09 -0.42 0.26 46 47 48 A A A Frequencies -- 1549.1894 1606.6244 1653.2131 Red. masses -- 2.4014 1.7331 1.1183 Frc consts -- 3.3956 2.6357 1.8008 IR Inten -- 40.8630 5.1480 7.5748 Raman Activ -- 84.5947 2.3587 19.2163 Depolar (P) -- 0.3086 0.7365 0.7500 Depolar (U) -- 0.4717 0.8483 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.19 0.01 -0.01 -0.06 0.00 0.00 0.00 0.00 2 6 0.04 -0.19 0.01 -0.01 0.06 0.00 0.00 0.00 0.00 3 6 0.01 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 6 8 -0.01 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 7 8 -0.01 -0.02 0.01 0.00 0.01 0.00 0.00 0.00 0.00 8 1 -0.32 -0.15 0.13 0.04 0.03 -0.05 0.01 0.00 0.00 9 1 -0.32 0.15 0.13 0.04 -0.03 -0.05 -0.01 0.00 0.00 10 6 0.01 -0.08 -0.04 0.02 0.09 -0.03 0.01 -0.02 -0.03 11 6 -0.06 -0.06 0.03 -0.07 0.00 0.11 0.00 0.01 -0.02 12 6 0.00 0.07 0.01 0.01 0.03 -0.01 -0.04 -0.04 0.03 13 6 -0.06 0.06 0.03 -0.07 0.00 0.11 0.00 0.01 0.02 14 6 0.00 -0.07 0.01 0.01 -0.03 -0.01 0.03 -0.04 -0.03 15 6 0.01 0.08 -0.04 0.02 -0.09 -0.03 -0.01 -0.02 0.03 16 1 -0.02 0.18 0.12 0.10 -0.25 -0.24 -0.01 0.10 0.03 17 1 0.21 -0.04 -0.07 0.28 0.00 -0.44 -0.02 0.01 0.03 18 1 0.08 -0.24 -0.11 0.09 -0.15 -0.09 0.44 0.21 0.08 19 1 0.17 -0.30 -0.07 0.07 -0.11 -0.02 0.10 0.24 -0.42 20 1 0.21 0.04 -0.07 0.28 0.00 -0.44 0.02 0.01 -0.03 21 1 0.08 0.24 -0.11 0.09 0.15 -0.09 -0.44 0.21 -0.08 22 1 0.17 0.31 -0.07 0.07 0.11 -0.02 -0.10 0.24 0.42 23 1 -0.02 -0.17 0.12 0.10 0.26 -0.24 0.01 0.09 -0.03 49 50 51 A A A Frequencies -- 1661.4263 1685.2044 1721.6895 Red. masses -- 2.7335 1.2844 2.9337 Frc consts -- 4.4456 2.1490 5.1235 IR Inten -- 12.8254 4.9375 12.9244 Raman Activ -- 16.8234 18.4872 7.8229 Depolar (P) -- 0.5641 0.6611 0.7500 Depolar (U) -- 0.7213 0.7959 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.17 -0.01 0.00 -0.05 0.01 -0.01 0.00 0.00 2 6 0.01 -0.17 -0.01 0.00 0.05 0.01 0.01 0.00 0.00 3 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 8 -0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 8 -0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.12 -0.07 0.15 0.01 0.01 -0.05 0.03 0.00 0.02 9 1 -0.12 0.07 0.15 0.01 -0.01 -0.05 -0.03 0.00 -0.02 10 6 -0.02 0.18 0.07 0.01 -0.07 -0.03 -0.08 0.11 0.17 11 6 0.02 0.07 -0.05 -0.02 -0.03 0.03 -0.09 -0.07 0.16 12 6 -0.03 -0.05 0.02 -0.04 -0.01 0.03 0.00 0.01 -0.01 13 6 0.02 -0.07 -0.05 -0.02 0.03 0.03 0.09 -0.07 -0.16 14 6 -0.03 0.05 0.02 -0.04 0.01 0.03 0.00 0.01 0.01 15 6 -0.02 -0.18 0.07 0.01 0.07 -0.03 0.08 0.11 -0.17 16 1 0.05 -0.23 -0.17 -0.01 0.08 0.06 0.01 -0.46 -0.13 17 1 0.00 0.07 -0.07 0.00 -0.04 0.01 0.16 -0.09 -0.20 18 1 0.26 0.24 0.10 0.47 0.15 0.05 0.27 0.00 -0.03 19 1 0.03 0.25 -0.29 0.12 0.18 -0.42 0.06 0.06 -0.17 20 1 0.00 -0.07 -0.07 0.00 0.04 0.01 -0.16 -0.09 0.20 21 1 0.26 -0.24 0.10 0.47 -0.15 0.05 -0.27 0.00 0.03 22 1 0.03 -0.25 -0.29 0.12 -0.18 -0.42 -0.06 0.06 0.17 23 1 0.05 0.22 -0.17 -0.01 -0.08 0.06 -0.01 -0.46 0.13 52 53 54 A A A Frequencies -- 1980.1232 2064.6516 3203.9646 Red. masses -- 12.7500 12.3289 1.0681 Frc consts -- 29.4540 30.9648 6.4600 IR Inten -- 656.0279 253.2240 14.9327 Raman Activ -- 21.6653 81.6335 53.2374 Depolar (P) -- 0.7500 0.1510 0.7500 Depolar (U) -- 0.8571 0.2623 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.06 0.02 0.04 0.05 -0.02 0.00 0.00 0.00 2 6 0.02 -0.06 -0.02 0.04 -0.05 -0.02 0.00 0.00 0.00 3 6 -0.24 0.51 0.15 -0.20 0.54 0.12 0.00 0.00 0.00 4 8 0.00 -0.02 0.00 0.02 0.00 -0.02 0.00 0.00 0.00 5 6 0.24 0.51 -0.15 -0.20 -0.54 0.12 0.00 0.00 0.00 6 8 0.14 -0.34 -0.08 0.12 -0.31 -0.07 0.00 0.00 0.00 7 8 -0.14 -0.34 0.08 0.12 0.31 -0.07 0.00 0.00 0.00 8 1 0.06 0.09 -0.05 -0.08 -0.13 0.03 0.00 0.00 0.00 9 1 -0.06 0.09 0.05 -0.08 0.13 0.03 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 11 6 0.01 0.00 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.02 -0.01 13 6 -0.01 0.00 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.02 0.01 15 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 16 1 0.01 0.01 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 17 1 -0.05 0.00 0.00 -0.04 0.01 0.00 0.00 -0.02 0.00 18 1 0.00 0.00 0.00 0.00 0.01 0.01 -0.02 0.06 -0.19 19 1 -0.01 0.01 0.01 -0.01 0.02 0.00 0.58 0.20 0.28 20 1 0.05 0.00 0.00 -0.04 -0.01 0.00 0.00 -0.02 0.00 21 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 0.06 0.19 22 1 0.01 0.01 -0.01 -0.01 -0.02 0.00 -0.58 0.20 -0.28 23 1 -0.01 0.01 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3223.0981 3245.7438 3268.1173 Red. masses -- 1.0643 1.0942 1.0987 Frc consts -- 6.5140 6.7914 6.9139 IR Inten -- 28.1631 8.5070 27.0015 Raman Activ -- 207.2082 32.5710 78.9781 Depolar (P) -- 0.1381 0.7500 0.7166 Depolar (U) -- 0.2426 0.8571 0.8349 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 -0.01 0.01 0.01 -0.01 0.01 0.01 9 1 0.00 0.00 0.00 0.01 0.01 -0.01 -0.01 -0.01 0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.04 0.02 0.00 -0.02 0.01 -0.06 0.02 -0.01 0.06 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.04 -0.02 0.00 0.02 0.01 0.06 0.02 0.01 0.06 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.03 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 18 1 0.03 -0.09 0.26 0.03 -0.24 0.64 -0.03 0.23 -0.61 19 1 -0.55 -0.19 -0.27 0.16 0.06 0.06 -0.23 -0.09 -0.10 20 1 0.00 -0.03 0.00 0.00 0.03 0.00 0.00 0.03 0.00 21 1 0.03 0.09 0.26 -0.03 -0.24 -0.64 -0.03 -0.23 -0.61 22 1 -0.56 0.19 -0.27 -0.16 0.06 -0.06 -0.23 0.09 -0.10 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3351.6603 3355.9040 3369.9834 Red. masses -- 1.0867 1.0884 1.0930 Frc consts -- 7.1927 7.2222 7.3134 IR Inten -- 0.5989 0.6196 5.4133 Raman Activ -- 18.0917 98.0999 28.4465 Depolar (P) -- 0.7500 0.5647 0.7500 Depolar (U) -- 0.8571 0.7218 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 -0.01 -0.01 -0.01 0.01 0.01 -0.01 0.01 0.01 9 1 -0.01 -0.01 0.01 -0.01 -0.01 0.01 0.01 0.01 -0.01 10 6 0.02 0.02 -0.03 -0.01 -0.01 0.02 0.02 0.02 -0.04 11 6 0.01 -0.05 0.00 0.01 -0.06 0.00 0.00 0.04 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.01 -0.05 0.00 0.01 0.05 0.00 0.00 0.04 0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.02 0.02 0.03 -0.01 0.01 0.02 -0.02 0.02 0.04 16 1 -0.22 -0.22 0.31 0.14 0.14 -0.19 -0.28 -0.27 0.40 17 1 -0.08 0.54 -0.04 -0.10 0.64 -0.05 0.07 -0.43 0.04 18 1 0.00 0.01 -0.02 0.00 0.01 -0.03 0.00 0.00 0.01 19 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 20 1 0.08 0.55 0.04 -0.10 -0.64 -0.05 -0.06 -0.43 -0.04 21 1 0.00 0.01 0.02 0.00 -0.01 -0.03 0.00 0.00 -0.01 22 1 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 23 1 0.22 -0.21 -0.31 0.14 -0.14 -0.19 0.28 -0.27 -0.40 61 62 63 A A A Frequencies -- 3384.8364 3454.8704 3473.2411 Red. masses -- 1.0979 1.0907 1.1004 Frc consts -- 7.4110 7.6702 7.8211 IR Inten -- 3.2147 0.5710 2.0916 Raman Activ -- 150.2186 42.9955 76.3323 Depolar (P) -- 0.1575 0.7500 0.1333 Depolar (U) -- 0.2722 0.8571 0.2353 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 -0.04 -0.04 0.02 -0.04 -0.04 2 6 0.00 0.00 0.00 -0.03 -0.04 0.04 0.02 0.04 -0.04 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 -0.28 0.42 0.49 -0.28 0.43 0.49 9 1 0.00 0.00 0.00 0.28 0.42 -0.49 -0.27 -0.42 0.49 10 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.33 -0.32 0.46 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.04 0.27 -0.02 0.00 0.02 0.00 0.00 -0.01 0.00 18 1 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.01 19 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.04 -0.27 -0.02 0.00 0.02 0.00 0.00 0.01 0.00 21 1 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.01 22 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.33 0.32 0.46 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1459.398572016.466632683.62028 X 0.99983 0.00001 -0.01855 Y -0.00001 1.00000 0.00001 Z 0.01855 -0.00001 0.99983 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05935 0.04295 0.03227 Rotational constants (GHZ): 1.23663 0.89500 0.67250 1 imaginary frequencies ignored. Zero-point vibrational energy 513190.9 (Joules/Mol) 122.65556 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 93.46 204.40 219.44 275.82 288.35 (Kelvin) 375.06 378.29 583.00 630.76 708.18 855.12 889.81 915.30 934.61 984.96 1150.67 1174.04 1197.09 1215.17 1240.42 1275.97 1341.17 1370.95 1382.62 1384.09 1458.96 1543.15 1544.54 1590.60 1611.34 1652.26 1675.34 1679.35 1700.38 1706.36 1873.05 1885.57 1906.25 1988.34 2031.00 2057.50 2096.30 2183.02 2205.92 2228.94 2311.57 2378.60 2390.42 2424.63 2477.12 2848.95 2970.57 4609.78 4637.31 4669.90 4702.09 4822.29 4828.39 4848.65 4870.02 4970.78 4997.21 Zero-point correction= 0.195464 (Hartree/Particle) Thermal correction to Energy= 0.204890 Thermal correction to Enthalpy= 0.205834 Thermal correction to Gibbs Free Energy= 0.160235 Sum of electronic and zero-point Energies= -605.414904 Sum of electronic and thermal Energies= -605.405478 Sum of electronic and thermal Enthalpies= -605.404534 Sum of electronic and thermal Free Energies= -605.450133 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 128.571 36.965 95.972 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.447 Vibrational 126.793 31.004 24.087 Vibration 1 0.597 1.971 4.301 Vibration 2 0.616 1.911 2.776 Vibration 3 0.619 1.900 2.641 Vibration 4 0.634 1.851 2.211 Vibration 5 0.638 1.839 2.129 Vibration 6 0.669 1.745 1.657 Vibration 7 0.670 1.741 1.642 Vibration 8 0.770 1.459 0.944 Vibration 9 0.799 1.386 0.832 Vibration 10 0.848 1.267 0.678 Vibration 11 0.952 1.044 0.459 Vibration 12 0.978 0.993 0.419 Q Log10(Q) Ln(Q) Total Bot 0.198220D-73 -73.702854 -169.707092 Total V=0 0.160025D+17 16.204187 37.311520 Vib (Bot) 0.210980D-87 -87.675759 -201.880895 Vib (Bot) 1 0.317698D+01 0.502015 1.155932 Vib (Bot) 2 0.143048D+01 0.155482 0.358012 Vib (Bot) 3 0.132850D+01 0.123361 0.284049 Vib (Bot) 4 0.104335D+01 0.018432 0.042440 Vib (Bot) 5 0.994769D+00 -0.002278 -0.005244 Vib (Bot) 6 0.744852D+00 -0.127930 -0.294569 Vib (Bot) 7 0.737659D+00 -0.132145 -0.304274 Vib (Bot) 8 0.438184D+00 -0.358344 -0.825117 Vib (Bot) 9 0.394827D+00 -0.403593 -0.929308 Vib (Bot) 10 0.336207D+00 -0.473393 -1.090027 Vib (Bot) 11 0.252698D+00 -0.597398 -1.375559 Vib (Bot) 12 0.236849D+00 -0.625529 -1.440333 Vib (V=0) 0.170326D+03 2.231282 5.137717 Vib (V=0) 1 0.371609D+01 0.570086 1.312672 Vib (V=0) 2 0.201535D+01 0.304350 0.700792 Vib (V=0) 3 0.191947D+01 0.283182 0.652052 Vib (V=0) 4 0.165697D+01 0.219316 0.504993 Vib (V=0) 5 0.161336D+01 0.207731 0.478318 Vib (V=0) 6 0.139711D+01 0.145230 0.334405 Vib (V=0) 7 0.139115D+01 0.143373 0.330127 Vib (V=0) 8 0.116483D+01 0.066264 0.152579 Vib (V=0) 9 0.113709D+01 0.055796 0.128475 Vib (V=0) 10 0.110252D+01 0.042388 0.097602 Vib (V=0) 11 0.106023D+01 0.025400 0.058485 Vib (V=0) 12 0.105326D+01 0.022536 0.051891 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.100598D+07 6.002589 13.821473 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022570 -0.000004224 -0.000018074 2 6 0.000017098 0.000006064 -0.000001605 3 6 -0.000005991 0.000029415 0.000003941 4 8 -0.000021954 -0.000027659 0.000024805 5 6 0.000018115 0.000012972 -0.000019050 6 8 -0.000007589 0.000003173 -0.000004603 7 8 -0.000011522 -0.000018613 -0.000000128 8 1 -0.000003109 0.000006502 -0.000009610 9 1 0.000002381 -0.000000016 -0.000000769 10 6 -0.000019130 0.000005638 0.000002636 11 6 0.000010252 -0.000014857 0.000019192 12 6 0.000002656 -0.000000240 -0.000013734 13 6 0.000014566 -0.000008685 0.000018117 14 6 -0.000007937 -0.000006624 0.000004585 15 6 0.000026413 0.000009979 0.000026448 16 1 -0.000003629 0.000002016 -0.000004615 17 1 -0.000007401 -0.000001724 -0.000017623 18 1 -0.000006014 0.000002282 -0.000002671 19 1 -0.000007401 -0.000009557 0.000000071 20 1 -0.000006162 0.000000485 -0.000003947 21 1 -0.000003915 0.000003861 -0.000003404 22 1 -0.000002870 0.000005567 -0.000001218 23 1 0.000000571 0.000004244 0.000001256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029415 RMS 0.000011939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000031291 RMS 0.000008562 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04359 0.00159 0.00769 0.01207 0.01396 Eigenvalues --- 0.01763 0.01834 0.02050 0.02136 0.02466 Eigenvalues --- 0.02789 0.02953 0.03296 0.04726 0.04822 Eigenvalues --- 0.05031 0.05472 0.05648 0.05786 0.07061 Eigenvalues --- 0.07521 0.08504 0.08979 0.09589 0.10301 Eigenvalues --- 0.10443 0.10945 0.11548 0.12419 0.13197 Eigenvalues --- 0.13646 0.14333 0.14854 0.16617 0.19409 Eigenvalues --- 0.21642 0.23085 0.23392 0.25643 0.26124 Eigenvalues --- 0.27472 0.28059 0.30195 0.30540 0.35300 Eigenvalues --- 0.36288 0.36601 0.36727 0.37704 0.38070 Eigenvalues --- 0.39824 0.39861 0.40108 0.40126 0.41846 Eigenvalues --- 0.42277 0.42396 0.47007 0.52031 0.54469 Eigenvalues --- 0.58214 1.01203 1.02692 Eigenvectors required to have negative eigenvalues: R7 R4 D2 D3 D14 1 0.56757 0.52025 0.16895 -0.15028 -0.14477 D10 D31 D9 D47 D41 1 0.13695 0.13654 0.13218 -0.12944 0.12762 Angle between quadratic step and forces= 75.02 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00037507 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58925 -0.00001 0.00000 0.00001 0.00001 2.58926 R2 2.79824 0.00002 0.00000 0.00001 0.00001 2.79825 R3 2.01269 0.00001 0.00000 0.00002 0.00002 2.01271 R4 4.21591 -0.00001 0.00000 0.00004 0.00004 4.21595 R5 2.79821 0.00002 0.00000 0.00005 0.00005 2.79825 R6 2.01271 0.00000 0.00000 0.00000 0.00000 2.01271 R7 4.21610 0.00001 0.00000 -0.00015 -0.00015 4.21595 R8 2.63460 -0.00002 0.00000 -0.00010 -0.00010 2.63450 R9 2.25204 0.00000 0.00000 0.00001 0.00001 2.25205 R10 2.63439 0.00002 0.00000 0.00011 0.00011 2.63450 R11 2.25207 -0.00002 0.00000 -0.00002 -0.00002 2.25205 R12 5.38111 0.00001 0.00000 0.00034 0.00034 5.38145 R13 2.59036 -0.00002 0.00000 -0.00002 -0.00002 2.59034 R14 2.63843 0.00000 0.00000 0.00000 0.00000 2.63842 R15 2.02614 0.00000 0.00000 0.00000 0.00000 2.02614 R16 2.86802 0.00000 0.00000 0.00002 0.00002 2.86804 R17 2.59028 0.00001 0.00000 0.00006 0.00006 2.59034 R18 2.02960 0.00000 0.00000 0.00001 0.00001 2.02961 R19 2.94830 0.00001 0.00000 0.00000 0.00000 2.94830 R20 2.04407 0.00000 0.00000 0.00000 0.00000 2.04407 R21 2.05032 0.00000 0.00000 0.00000 0.00000 2.05031 R22 2.86805 -0.00001 0.00000 -0.00001 -0.00001 2.86804 R23 2.02961 0.00000 0.00000 0.00000 0.00000 2.02961 R24 2.04406 0.00000 0.00000 0.00001 0.00001 2.04407 R25 2.05032 0.00000 0.00000 0.00000 0.00000 2.05031 R26 2.02614 0.00000 0.00000 0.00000 0.00000 2.02614 A1 1.88802 -0.00001 0.00000 -0.00004 -0.00004 1.88798 A2 2.21550 0.00001 0.00000 0.00003 0.00003 2.21554 A3 2.10311 0.00000 0.00000 -0.00004 -0.00004 2.10306 A4 1.88798 0.00000 0.00000 0.00000 0.00000 1.88798 A5 2.21557 0.00000 0.00000 -0.00003 -0.00003 2.21554 A6 2.10309 0.00000 0.00000 -0.00003 -0.00003 2.10306 A7 1.85208 0.00002 0.00000 0.00004 0.00004 1.85212 A8 2.29256 0.00000 0.00000 -0.00005 -0.00005 2.29252 A9 2.13849 -0.00001 0.00000 0.00001 0.00001 2.13850 A10 1.93231 -0.00002 0.00000 -0.00007 -0.00007 1.93225 A11 1.85210 0.00001 0.00000 0.00003 0.00003 1.85212 A12 2.29245 0.00000 0.00000 0.00006 0.00006 2.29252 A13 1.25707 0.00002 0.00000 -0.00002 -0.00002 1.25706 A14 2.13858 -0.00001 0.00000 -0.00009 -0.00009 2.13850 A15 1.51527 -0.00001 0.00000 -0.00028 -0.00028 1.51499 A16 1.88241 0.00000 0.00000 0.00030 0.00030 1.88271 A17 1.27038 -0.00002 0.00000 -0.00017 -0.00017 1.27021 A18 1.72880 0.00001 0.00000 0.00026 0.00026 1.72906 A19 1.49892 0.00001 0.00000 -0.00002 -0.00002 1.49890 A20 2.07493 0.00000 0.00000 -0.00003 -0.00003 2.07489 A21 2.09487 0.00000 0.00000 0.00003 0.00003 2.09490 A22 2.08567 0.00000 0.00000 0.00002 0.00002 2.08570 A23 2.09672 0.00000 0.00000 0.00007 0.00007 2.09679 A24 2.03523 -0.00001 0.00000 -0.00004 -0.00004 2.03519 A25 2.07989 0.00001 0.00000 0.00006 0.00006 2.07995 A26 1.96305 -0.00001 0.00000 -0.00005 -0.00005 1.96300 A27 1.93126 0.00000 0.00000 -0.00003 -0.00003 1.93122 A28 1.86468 -0.00001 0.00000 0.00001 0.00001 1.86469 A29 1.93865 0.00000 0.00000 0.00000 0.00000 1.93864 A30 1.89839 0.00001 0.00000 0.00008 0.00008 1.89847 A31 1.86323 0.00000 0.00000 0.00000 0.00000 1.86323 A32 2.09682 0.00001 0.00000 -0.00003 -0.00003 2.09679 A33 2.07993 -0.00001 0.00000 0.00002 0.00002 2.07995 A34 2.03516 0.00000 0.00000 0.00004 0.00004 2.03519 A35 1.96296 0.00000 0.00000 0.00004 0.00004 1.96300 A36 1.93867 0.00000 0.00000 -0.00002 -0.00002 1.93864 A37 1.89842 0.00001 0.00000 0.00005 0.00005 1.89847 A38 1.93127 -0.00001 0.00000 -0.00005 -0.00005 1.93122 A39 1.86472 0.00000 0.00000 -0.00003 -0.00003 1.86469 A40 1.86322 0.00000 0.00000 0.00001 0.00001 1.86323 A41 2.07487 0.00000 0.00000 0.00002 0.00002 2.07489 A42 2.08574 0.00000 0.00000 -0.00005 -0.00005 2.08570 A43 2.09492 0.00000 0.00000 -0.00002 -0.00002 2.09490 D1 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D2 2.72680 0.00000 0.00000 -0.00020 -0.00020 2.72660 D3 -2.72672 0.00001 0.00000 0.00012 0.00012 -2.72660 D4 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D5 0.08729 0.00000 0.00000 0.00020 0.00020 0.08749 D6 -3.06505 0.00000 0.00000 0.00025 0.00025 -3.06480 D7 1.50298 -0.00001 0.00000 -0.00013 -0.00013 1.50286 D8 2.84570 0.00000 0.00000 0.00008 0.00008 2.84578 D9 -0.30665 0.00001 0.00000 0.00013 0.00013 -0.30651 D10 -2.02179 -0.00001 0.00000 -0.00024 -0.00024 -2.02204 D11 -0.08733 -0.00001 0.00000 -0.00016 -0.00016 -0.08749 D12 3.06503 -0.00001 0.00000 -0.00023 -0.00023 3.06480 D13 -2.84577 0.00000 0.00000 -0.00001 -0.00001 -2.84578 D14 0.30658 0.00000 0.00000 -0.00007 -0.00007 0.30651 D15 0.14627 0.00000 0.00000 0.00029 0.00029 0.14655 D16 -3.00491 0.00000 0.00000 0.00035 0.00035 -3.00456 D17 -0.14625 0.00000 0.00000 -0.00031 -0.00031 -0.14655 D18 3.00492 -0.00001 0.00000 -0.00035 -0.00035 3.00456 D19 -1.37248 -0.00001 0.00000 -0.00019 -0.00019 -1.37267 D20 0.76486 -0.00001 0.00000 0.00015 0.00015 0.76501 D21 -1.28699 -0.00001 0.00000 0.00026 0.00026 -1.28673 D22 2.91508 -0.00001 0.00000 0.00024 0.00024 2.91531 D23 2.65120 0.00000 0.00000 0.00028 0.00028 2.65148 D24 0.59935 0.00000 0.00000 0.00039 0.00039 0.59974 D25 -1.48177 0.00000 0.00000 0.00037 0.00037 -1.48140 D26 -1.48128 -0.00001 0.00000 0.00013 0.00013 -1.48115 D27 2.75005 -0.00001 0.00000 0.00024 0.00024 2.75030 D28 0.66893 -0.00001 0.00000 0.00022 0.00022 0.66916 D29 -2.18875 0.00001 0.00000 -0.00009 -0.00009 -2.18883 D30 1.36271 0.00000 0.00000 -0.00017 -0.00017 1.36253 D31 -0.60072 0.00001 0.00000 0.00014 0.00014 -0.60058 D32 2.95073 0.00000 0.00000 0.00005 0.00005 2.95078 D33 2.79277 0.00001 0.00000 0.00006 0.00006 2.79284 D34 0.06104 0.00000 0.00000 -0.00002 -0.00002 0.06102 D35 1.31409 -0.00003 0.00000 -0.00050 -0.00050 1.31359 D36 -1.57725 -0.00002 0.00000 -0.00028 -0.00028 -1.57752 D37 0.00045 -0.00001 0.00000 -0.00045 -0.00045 0.00000 D38 -2.89089 0.00000 0.00000 -0.00022 -0.00022 -2.89112 D39 2.89148 -0.00001 0.00000 -0.00037 -0.00037 2.89112 D40 0.00014 0.00000 0.00000 -0.00014 -0.00014 0.00000 D41 -0.56564 0.00001 0.00000 0.00056 0.00056 -0.56509 D42 -2.74517 0.00001 0.00000 0.00062 0.00062 -2.74455 D43 1.51611 0.00001 0.00000 0.00064 0.00064 1.51675 D44 2.97585 -0.00001 0.00000 0.00029 0.00029 2.97613 D45 0.79632 -0.00001 0.00000 0.00035 0.00035 0.79667 D46 -1.22559 0.00000 0.00000 0.00036 0.00036 -1.22522 D47 0.60047 0.00000 0.00000 0.00011 0.00011 0.60058 D48 -2.79272 -0.00001 0.00000 -0.00011 -0.00011 -2.79284 D49 -2.95115 0.00002 0.00000 0.00037 0.00037 -2.95078 D50 -0.06116 0.00000 0.00000 0.00014 0.00014 -0.06102 D51 0.00079 0.00000 0.00000 -0.00079 -0.00079 0.00000 D52 -2.17465 0.00000 0.00000 -0.00074 -0.00074 -2.17538 D53 2.06279 0.00000 0.00000 -0.00077 -0.00077 2.06202 D54 2.17626 -0.00001 0.00000 -0.00088 -0.00088 2.17538 D55 0.00082 0.00000 0.00000 -0.00082 -0.00082 0.00000 D56 -2.04492 0.00000 0.00000 -0.00085 -0.00085 -2.04578 D57 -2.06120 0.00000 0.00000 -0.00083 -0.00083 -2.06203 D58 2.04655 0.00001 0.00000 -0.00077 -0.00077 2.04578 D59 0.00080 0.00000 0.00000 -0.00081 -0.00081 0.00000 D60 0.56455 0.00000 0.00000 0.00053 0.00053 0.56509 D61 2.74405 0.00000 0.00000 0.00050 0.00050 2.74455 D62 -1.51721 -0.00001 0.00000 0.00047 0.00047 -1.51675 D63 -2.97675 0.00001 0.00000 0.00062 0.00062 -2.97613 D64 -0.79725 0.00001 0.00000 0.00058 0.00058 -0.79667 D65 1.22468 0.00000 0.00000 0.00055 0.00055 1.22522 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001707 0.001800 YES RMS Displacement 0.000375 0.001200 YES Predicted change in Energy=-4.432454D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3702 -DE/DX = 0.0 ! ! R2 R(1,5) 1.4808 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0651 -DE/DX = 0.0 ! ! R4 R(1,13) 2.231 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4807 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0651 -DE/DX = 0.0 ! ! R7 R(2,11) 2.2311 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3942 -DE/DX = 0.0 ! ! R9 R(3,6) 1.1917 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3941 -DE/DX = 0.0 ! ! R11 R(5,7) 1.1917 -DE/DX = 0.0 ! ! R12 R(5,10) 2.8476 -DE/DX = 0.0 ! ! R13 R(10,13) 1.3708 -DE/DX = 0.0 ! ! R14 R(10,15) 1.3962 -DE/DX = 0.0 ! ! R15 R(10,16) 1.0722 -DE/DX = 0.0 ! ! R16 R(11,12) 1.5177 -DE/DX = 0.0 ! ! R17 R(11,15) 1.3707 -DE/DX = 0.0 ! ! R18 R(11,17) 1.074 -DE/DX = 0.0 ! ! R19 R(12,14) 1.5602 -DE/DX = 0.0 ! ! R20 R(12,18) 1.0817 -DE/DX = 0.0 ! ! R21 R(12,19) 1.085 -DE/DX = 0.0 ! ! R22 R(13,14) 1.5177 -DE/DX = 0.0 ! ! R23 R(13,20) 1.074 -DE/DX = 0.0 ! ! R24 R(14,21) 1.0817 -DE/DX = 0.0 ! ! R25 R(14,22) 1.085 -DE/DX = 0.0 ! ! R26 R(15,23) 1.0722 -DE/DX = 0.0 ! ! A1 A(2,1,5) 108.1755 -DE/DX = 0.0 ! ! A2 A(2,1,8) 126.9391 -DE/DX = 0.0 ! ! A3 A(5,1,8) 120.4991 -DE/DX = 0.0 ! ! A4 A(1,2,3) 108.1733 -DE/DX = 0.0 ! ! A5 A(1,2,9) 126.9426 -DE/DX = 0.0 ! ! A6 A(3,2,9) 120.4984 -DE/DX = 0.0 ! ! A7 A(2,3,4) 106.1165 -DE/DX = 0.0 ! ! A8 A(2,3,6) 131.3542 -DE/DX = 0.0 ! ! A9 A(4,3,6) 122.5265 -DE/DX = 0.0 ! ! A10 A(3,4,5) 110.7135 -DE/DX = 0.0 ! ! A11 A(1,5,4) 106.1174 -DE/DX = 0.0 ! ! A12 A(1,5,7) 131.348 -DE/DX = 0.0 ! ! A13 A(1,5,10) 72.0248 -DE/DX = 0.0 ! ! A14 A(4,5,7) 122.5318 -DE/DX = 0.0 ! ! A15 A(4,5,10) 86.8188 -DE/DX = 0.0 ! ! A16 A(7,5,10) 107.8541 -DE/DX = 0.0 ! ! A17 A(5,10,13) 72.7874 -DE/DX = 0.0 ! ! A18 A(5,10,15) 99.053 -DE/DX = 0.0 ! ! A19 A(5,10,16) 85.8817 -DE/DX = 0.0 ! ! A20 A(13,10,15) 118.8846 -DE/DX = 0.0 ! ! A21 A(13,10,16) 120.0274 -DE/DX = 0.0 ! ! A22 A(15,10,16) 119.5003 -DE/DX = 0.0 ! ! A23 A(12,11,15) 120.1333 -DE/DX = 0.0 ! ! A24 A(12,11,17) 116.6101 -DE/DX = 0.0 ! ! A25 A(15,11,17) 119.1687 -DE/DX = 0.0 ! ! A26 A(11,12,14) 112.4744 -DE/DX = 0.0 ! ! A27 A(11,12,18) 110.6528 -DE/DX = 0.0 ! ! A28 A(11,12,19) 106.8384 -DE/DX = 0.0 ! ! A29 A(14,12,18) 111.0763 -DE/DX = 0.0 ! ! A30 A(14,12,19) 108.7696 -DE/DX = 0.0 ! ! A31 A(18,12,19) 106.7554 -DE/DX = 0.0 ! ! A32 A(10,13,14) 120.1391 -DE/DX = 0.0 ! ! A33 A(10,13,20) 119.171 -DE/DX = 0.0 ! ! A34 A(14,13,20) 116.6058 -DE/DX = 0.0 ! ! A35 A(12,14,13) 112.4693 -DE/DX = 0.0 ! ! A36 A(12,14,21) 111.0773 -DE/DX = 0.0 ! ! A37 A(12,14,22) 108.7713 -DE/DX = 0.0 ! ! A38 A(13,14,21) 110.6537 -DE/DX = 0.0 ! ! A39 A(13,14,22) 106.8408 -DE/DX = 0.0 ! ! A40 A(21,14,22) 106.7549 -DE/DX = 0.0 ! ! A41 A(10,15,11) 118.8815 -DE/DX = 0.0 ! ! A42 A(10,15,23) 119.5044 -DE/DX = 0.0 ! ! A43 A(11,15,23) 120.0303 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.0016 -DE/DX = 0.0 ! ! D2 D(5,1,2,9) 156.234 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -156.2297 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0028 -DE/DX = 0.0 ! ! D5 D(2,1,5,4) 5.0012 -DE/DX = 0.0 ! ! D6 D(2,1,5,7) -175.6146 -DE/DX = 0.0 ! ! D7 D(2,1,5,10) 86.1146 -DE/DX = 0.0 ! ! D8 D(8,1,5,4) 163.0464 -DE/DX = 0.0 ! ! D9 D(8,1,5,7) -17.5695 -DE/DX = 0.0 ! ! D10 D(8,1,5,10) -115.8403 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -5.0034 -DE/DX = 0.0 ! ! D12 D(1,2,3,6) 175.6134 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) -163.0508 -DE/DX = 0.0 ! ! D14 D(9,2,3,6) 17.5659 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 8.3804 -DE/DX = 0.0 ! ! D16 D(6,3,4,5) -172.1687 -DE/DX = 0.0 ! ! D17 D(3,4,5,1) -8.3794 -DE/DX = 0.0 ! ! D18 D(3,4,5,7) 172.169 -DE/DX = 0.0 ! ! D19 D(3,4,5,10) -78.6373 -DE/DX = 0.0 ! ! D20 D(1,5,10,13) 43.8232 -DE/DX = 0.0 ! ! D21 D(1,5,10,15) -73.7392 -DE/DX = 0.0 ! ! D22 D(1,5,10,16) 167.0215 -DE/DX = 0.0 ! ! D23 D(4,5,10,13) 151.9026 -DE/DX = 0.0 ! ! D24 D(4,5,10,15) 34.3402 -DE/DX = 0.0 ! ! D25 D(4,5,10,16) -84.8991 -DE/DX = 0.0 ! ! D26 D(7,5,10,13) -84.8712 -DE/DX = 0.0 ! ! D27 D(7,5,10,15) 157.5664 -DE/DX = 0.0 ! ! D28 D(7,5,10,16) 38.3271 -DE/DX = 0.0 ! ! D29 D(5,10,13,14) -125.4059 -DE/DX = 0.0 ! ! D30 D(5,10,13,20) 78.0773 -DE/DX = 0.0 ! ! D31 D(15,10,13,14) -34.419 -DE/DX = 0.0 ! ! D32 D(15,10,13,20) 169.0642 -DE/DX = 0.0 ! ! D33 D(16,10,13,14) 160.0142 -DE/DX = 0.0 ! ! D34 D(16,10,13,20) 3.4974 -DE/DX = 0.0 ! ! D35 D(5,10,15,11) 75.2919 -DE/DX = 0.0 ! ! D36 D(5,10,15,23) -90.3695 -DE/DX = 0.0 ! ! D37 D(13,10,15,11) 0.0255 -DE/DX = 0.0 ! ! D38 D(13,10,15,23) -165.6359 -DE/DX = 0.0 ! ! D39 D(16,10,15,11) 165.6697 -DE/DX = 0.0 ! ! D40 D(16,10,15,23) 0.0083 -DE/DX = 0.0 ! ! D41 D(15,11,12,14) -32.4089 -DE/DX = 0.0 ! ! D42 D(15,11,12,18) -157.2867 -DE/DX = 0.0 ! ! D43 D(15,11,12,19) 86.8668 -DE/DX = 0.0 ! ! D44 D(17,11,12,14) 170.5034 -DE/DX = 0.0 ! ! D45 D(17,11,12,18) 45.6256 -DE/DX = 0.0 ! ! D46 D(17,11,12,19) -70.2209 -DE/DX = 0.0 ! ! D47 D(12,11,15,10) 34.4043 -DE/DX = 0.0 ! ! D48 D(12,11,15,23) -160.0113 -DE/DX = 0.0 ! ! D49 D(17,11,15,10) -169.0885 -DE/DX = 0.0 ! ! D50 D(17,11,15,23) -3.5041 -DE/DX = 0.0 ! ! D51 D(11,12,14,13) 0.0452 -DE/DX = 0.0 ! ! D52 D(11,12,14,21) -124.5981 -DE/DX = 0.0 ! ! D53 D(11,12,14,22) 118.1893 -DE/DX = 0.0 ! ! D54 D(18,12,14,13) 124.6904 -DE/DX = 0.0 ! ! D55 D(18,12,14,21) 0.0471 -DE/DX = 0.0 ! ! D56 D(18,12,14,22) -117.1655 -DE/DX = 0.0 ! ! D57 D(19,12,14,13) -118.098 -DE/DX = 0.0 ! ! D58 D(19,12,14,21) 117.2587 -DE/DX = 0.0 ! ! D59 D(19,12,14,22) 0.0461 -DE/DX = 0.0 ! ! D60 D(10,13,14,12) 32.3465 -DE/DX = 0.0 ! ! D61 D(10,13,14,21) 157.2225 -DE/DX = 0.0 ! ! D62 D(10,13,14,22) -86.9298 -DE/DX = 0.0 ! ! D63 D(20,13,14,12) -170.555 -DE/DX = 0.0 ! ! D64 D(20,13,14,21) -45.679 -DE/DX = 0.0 ! ! 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MACBETH ACT I, SCENE VII Job cpu time: 0 days 0 hours 3 minutes 53.4 seconds. File lengths (MBytes): RWF= 69 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 2 02:23:55 2012.