Entering Gaussian System, Link 0=gdv Initial command: /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1.exe /tmp/pbs.3538200.cx1/Gau-2370.inp -scrdir=/tmp/pbs.3538200.cx1/ Entering Link 1 = /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1.exe PID= 2371. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is the private, development version of the the Gaussian(R) DV system of programs. 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 Development Version, Revision H.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, 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, P. V. Parandekar, N. J. Mayhall, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian DV: EM64L-GDVRevH.01 11-Feb-2009 16-Feb-2010 ****************************************** %chk=/work/csy07/Mod3/DA_3exo_b.chk --------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/3-21g geom=connectivity pop=full --------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.29214 -0.70528 -1.09976 C -0.29196 0.70482 -1.10006 O -2.07718 0.0005 0.27391 H 0.06674 1.34673 -1.90812 H 0.0661 -1.34742 -1.90786 C -1.42469 1.14003 -0.23856 C -1.4254 -1.13961 -0.23842 O -1.88497 2.21925 0.09783 O -1.88659 -2.21842 0.09803 C 1.37002 -1.35568 0.13476 C 1.37109 1.35526 0.13386 C 2.30638 -0.69925 -0.66322 C 2.30685 0.69754 -0.66374 H 1.21262 2.44111 0.03015 H 1.21102 -2.44155 0.03189 C 0.96589 0.76138 1.4387 H 1.69281 1.13099 2.21537 H -0.04482 1.14671 1.7443 C 0.96539 -0.76072 1.43923 H 1.69226 -1.13027 2.21598 H -0.04552 -1.14516 1.74529 H 2.91482 -1.25599 -1.39035 H 2.91525 1.25339 -1.39159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4101 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0926 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.4882 calculate D2E/DX2 analytically ! ! R4 R(1,10) 2.1702 calculate D2E/DX2 analytically ! ! R5 R(1,12) 2.6349 calculate D2E/DX2 analytically ! ! R6 R(1,15) 2.5602 calculate D2E/DX2 analytically ! ! R7 R(2,4) 1.0926 calculate D2E/DX2 analytically ! ! R8 R(2,6) 1.4882 calculate D2E/DX2 analytically ! ! R9 R(2,11) 2.1706 calculate D2E/DX2 analytically ! ! R10 R(2,13) 2.6352 calculate D2E/DX2 analytically ! ! R11 R(2,14) 2.5604 calculate D2E/DX2 analytically ! ! R12 R(3,6) 1.4096 calculate D2E/DX2 analytically ! ! R13 R(3,7) 1.4097 calculate D2E/DX2 analytically ! ! R14 R(3,18) 2.758 calculate D2E/DX2 analytically ! ! R15 R(3,21) 2.7577 calculate D2E/DX2 analytically ! ! R16 R(4,11) 2.423 calculate D2E/DX2 analytically ! ! R17 R(4,13) 2.6435 calculate D2E/DX2 analytically ! ! R18 R(5,10) 2.4233 calculate D2E/DX2 analytically ! ! R19 R(5,12) 2.6435 calculate D2E/DX2 analytically ! ! R20 R(6,8) 1.2206 calculate D2E/DX2 analytically ! ! R21 R(6,18) 2.4157 calculate D2E/DX2 analytically ! ! R22 R(7,9) 1.2205 calculate D2E/DX2 analytically ! ! R23 R(7,21) 2.4164 calculate D2E/DX2 analytically ! ! R24 R(8,18) 2.6921 calculate D2E/DX2 analytically ! ! R25 R(9,21) 2.6935 calculate D2E/DX2 analytically ! ! R26 R(10,12) 1.3944 calculate D2E/DX2 analytically ! ! R27 R(10,15) 1.1023 calculate D2E/DX2 analytically ! ! R28 R(10,19) 1.4898 calculate D2E/DX2 analytically ! ! R29 R(11,13) 1.3944 calculate D2E/DX2 analytically ! ! R30 R(11,14) 1.1022 calculate D2E/DX2 analytically ! ! R31 R(11,16) 1.4898 calculate D2E/DX2 analytically ! ! R32 R(12,13) 1.3968 calculate D2E/DX2 analytically ! ! R33 R(12,22) 1.0995 calculate D2E/DX2 analytically ! ! R34 R(13,23) 1.0995 calculate D2E/DX2 analytically ! ! R35 R(16,17) 1.1262 calculate D2E/DX2 analytically ! ! R36 R(16,18) 1.124 calculate D2E/DX2 analytically ! ! R37 R(16,19) 1.5221 calculate D2E/DX2 analytically ! ! R38 R(19,20) 1.1262 calculate D2E/DX2 analytically ! ! R39 R(19,21) 1.124 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 125.9829 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 106.9818 calculate D2E/DX2 analytically ! ! A3 A(5,1,7) 120.4129 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 125.9961 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 106.991 calculate D2E/DX2 analytically ! ! A6 A(4,2,6) 120.413 calculate D2E/DX2 analytically ! ! A7 A(6,3,7) 107.9192 calculate D2E/DX2 analytically ! ! A8 A(2,6,3) 109.0494 calculate D2E/DX2 analytically ! ! A9 A(2,6,8) 134.8431 calculate D2E/DX2 analytically ! ! A10 A(3,6,8) 116.1073 calculate D2E/DX2 analytically ! ! A11 A(1,7,3) 109.0499 calculate D2E/DX2 analytically ! ! A12 A(1,7,9) 134.8478 calculate D2E/DX2 analytically ! ! A13 A(3,7,9) 116.1022 calculate D2E/DX2 analytically ! ! A14 A(12,10,15) 120.4782 calculate D2E/DX2 analytically ! ! A15 A(12,10,19) 119.701 calculate D2E/DX2 analytically ! ! A16 A(15,10,19) 115.847 calculate D2E/DX2 analytically ! ! A17 A(13,11,14) 120.4856 calculate D2E/DX2 analytically ! ! A18 A(13,11,16) 119.7014 calculate D2E/DX2 analytically ! ! A19 A(14,11,16) 115.8498 calculate D2E/DX2 analytically ! ! A20 A(10,12,13) 118.1113 calculate D2E/DX2 analytically ! ! A21 A(10,12,22) 120.7756 calculate D2E/DX2 analytically ! ! A22 A(13,12,22) 120.3937 calculate D2E/DX2 analytically ! ! A23 A(11,13,12) 118.115 calculate D2E/DX2 analytically ! ! A24 A(11,13,23) 120.7661 calculate D2E/DX2 analytically ! ! A25 A(12,13,23) 120.3964 calculate D2E/DX2 analytically ! ! A26 A(11,16,17) 107.3162 calculate D2E/DX2 analytically ! ! A27 A(11,16,18) 110.2452 calculate D2E/DX2 analytically ! ! A28 A(11,16,19) 113.5173 calculate D2E/DX2 analytically ! ! A29 A(17,16,18) 106.2841 calculate D2E/DX2 analytically ! ! A30 A(17,16,19) 109.1581 calculate D2E/DX2 analytically ! ! A31 A(18,16,19) 110.0249 calculate D2E/DX2 analytically ! ! A32 A(10,19,16) 113.5142 calculate D2E/DX2 analytically ! ! A33 A(10,19,20) 107.3127 calculate D2E/DX2 analytically ! ! A34 A(10,19,21) 110.2496 calculate D2E/DX2 analytically ! ! A35 A(16,19,20) 109.1585 calculate D2E/DX2 analytically ! ! A36 A(16,19,21) 110.024 calculate D2E/DX2 analytically ! ! A37 A(20,19,21) 106.287 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,4) -0.0246 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,6) 151.1665 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,4) -151.1705 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,6) 0.0206 calculate D2E/DX2 analytically ! ! D5 D(2,1,7,3) -0.5845 calculate D2E/DX2 analytically ! ! D6 D(2,1,7,9) 179.2521 calculate D2E/DX2 analytically ! ! D7 D(5,1,7,3) -153.6605 calculate D2E/DX2 analytically ! ! D8 D(5,1,7,9) 26.176 calculate D2E/DX2 analytically ! ! D9 D(1,2,6,3) 0.5497 calculate D2E/DX2 analytically ! ! D10 D(1,2,6,8) -179.2841 calculate D2E/DX2 analytically ! ! D11 D(4,2,6,3) 153.6723 calculate D2E/DX2 analytically ! ! D12 D(4,2,6,8) -26.1615 calculate D2E/DX2 analytically ! ! D13 D(7,3,6,2) -0.9154 calculate D2E/DX2 analytically ! ! D14 D(7,3,6,8) 178.9534 calculate D2E/DX2 analytically ! ! D15 D(6,3,7,1) 0.9283 calculate D2E/DX2 analytically ! ! D16 D(6,3,7,9) -178.9427 calculate D2E/DX2 analytically ! ! D17 D(15,10,12,13) 168.9851 calculate D2E/DX2 analytically ! ! D18 D(15,10,12,22) -1.3346 calculate D2E/DX2 analytically ! ! D19 D(19,10,12,13) -34.3667 calculate D2E/DX2 analytically ! ! D20 D(19,10,12,22) 155.3136 calculate D2E/DX2 analytically ! ! D21 D(12,10,19,16) 32.8868 calculate D2E/DX2 analytically ! ! D22 D(12,10,19,20) -87.8112 calculate D2E/DX2 analytically ! ! D23 D(12,10,19,21) 156.8416 calculate D2E/DX2 analytically ! ! D24 D(15,10,19,16) -169.4208 calculate D2E/DX2 analytically ! ! D25 D(15,10,19,20) 69.8812 calculate D2E/DX2 analytically ! ! D26 D(15,10,19,21) -45.4659 calculate D2E/DX2 analytically ! ! D27 D(14,11,13,12) -168.9741 calculate D2E/DX2 analytically ! ! D28 D(14,11,13,23) 1.325 calculate D2E/DX2 analytically ! ! D29 D(16,11,13,12) 34.3475 calculate D2E/DX2 analytically ! ! D30 D(16,11,13,23) -155.3534 calculate D2E/DX2 analytically ! ! D31 D(13,11,16,17) 87.8329 calculate D2E/DX2 analytically ! ! D32 D(13,11,16,18) -156.8238 calculate D2E/DX2 analytically ! ! D33 D(13,11,16,19) -32.869 calculate D2E/DX2 analytically ! ! D34 D(14,11,16,17) -69.8895 calculate D2E/DX2 analytically ! ! D35 D(14,11,16,18) 45.4539 calculate D2E/DX2 analytically ! ! D36 D(14,11,16,19) 169.4087 calculate D2E/DX2 analytically ! ! D37 D(10,12,13,11) 0.0087 calculate D2E/DX2 analytically ! ! D38 D(10,12,13,23) -170.3277 calculate D2E/DX2 analytically ! ! D39 D(22,12,13,11) 170.3668 calculate D2E/DX2 analytically ! ! D40 D(22,12,13,23) 0.0304 calculate D2E/DX2 analytically ! ! D41 D(11,16,19,10) -0.0077 calculate D2E/DX2 analytically ! ! D42 D(11,16,19,20) 119.6443 calculate D2E/DX2 analytically ! ! D43 D(11,16,19,21) -124.0851 calculate D2E/DX2 analytically ! ! D44 D(17,16,19,10) -119.6658 calculate D2E/DX2 analytically ! ! D45 D(17,16,19,20) -0.0139 calculate D2E/DX2 analytically ! ! D46 D(17,16,19,21) 116.2568 calculate D2E/DX2 analytically ! ! D47 D(18,16,19,10) 124.0668 calculate D2E/DX2 analytically ! ! D48 D(18,16,19,20) -116.2812 calculate D2E/DX2 analytically ! ! D49 D(18,16,19,21) -0.0106 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 135 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 -0.292144 -0.705278 -1.099764 2 6 0 -0.291957 0.704821 -1.100057 3 8 0 -2.077182 0.000495 0.273907 4 1 0 0.066739 1.346733 -1.908118 5 1 0 0.066099 -1.347424 -1.907857 6 6 0 -1.424689 1.140028 -0.238557 7 6 0 -1.425396 -1.139614 -0.238417 8 8 0 -1.884973 2.219253 0.097830 9 8 0 -1.886585 -2.218424 0.098027 10 6 0 1.370024 -1.355680 0.134758 11 6 0 1.371090 1.355255 0.133863 12 6 0 2.306384 -0.699251 -0.663223 13 6 0 2.306850 0.697538 -0.663739 14 1 0 1.212619 2.441105 0.030146 15 1 0 1.211015 -2.441547 0.031887 16 6 0 0.965889 0.761376 1.438704 17 1 0 1.692812 1.130988 2.215372 18 1 0 -0.044822 1.146708 1.744303 19 6 0 0.965390 -0.760716 1.439234 20 1 0 1.692258 -1.130272 2.215983 21 1 0 -0.045521 -1.145156 1.745290 22 1 0 2.914815 -1.255994 -1.390349 23 1 0 2.915254 1.253387 -1.391585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410099 0.000000 3 O 2.360392 2.360271 0.000000 4 H 2.234498 1.092555 3.342153 0.000000 5 H 1.092568 2.234380 3.342250 2.694157 0.000000 6 C 2.330127 1.488176 1.409575 2.248226 3.346107 7 C 1.488229 2.330032 1.409663 3.346086 2.248282 8 O 3.538957 2.503225 2.234018 2.931603 4.533282 9 O 2.503309 3.538871 2.234024 4.533259 2.931755 10 C 2.170223 2.921064 3.706994 3.629729 2.423337 11 C 2.921298 2.170564 3.707501 2.423033 3.629889 12 C 2.634948 2.985568 4.536905 3.278997 2.643505 13 C 2.985428 2.635190 4.537046 2.643488 3.278821 14 H 3.666161 2.560428 4.103509 2.503509 4.407189 15 H 2.560225 3.666041 4.102972 4.407273 2.504106 16 C 3.190226 2.833846 3.346038 3.514588 4.056616 17 H 4.278090 3.887544 4.388639 4.437773 5.078360 18 H 3.402901 2.889070 2.757962 3.659595 4.423943 19 C 2.833898 3.190097 3.345844 4.056314 3.515106 20 H 3.887499 4.277943 4.388504 5.077999 4.438198 21 H 2.889403 3.402814 2.757740 4.423743 3.660445 22 H 3.266851 3.769941 5.410041 3.892789 2.896784 23 H 3.769473 3.266820 5.409993 2.896473 3.892100 6 7 8 9 10 6 C 0.000000 7 C 2.279642 0.000000 8 O 1.220551 3.406796 0.000000 9 O 3.406734 1.220541 4.437677 0.000000 10 C 3.765414 2.828483 4.834927 3.369151 0.000000 11 C 2.828675 3.766072 3.368937 4.835795 2.710935 12 C 4.181411 3.781608 5.163753 4.524199 1.394433 13 C 3.781661 4.181589 4.524045 5.164109 2.393939 14 H 2.953032 4.455648 3.106264 5.596506 3.801486 15 H 4.455082 2.952754 5.595762 3.106330 1.102258 16 C 2.944732 3.484931 3.471421 4.337422 2.519033 17 H 3.967450 4.571645 4.297540 5.339831 3.258322 18 H 2.415742 3.326324 2.692096 4.174497 3.294597 19 C 3.484292 2.945154 4.336375 3.472393 1.489754 20 H 4.571038 3.967863 5.338771 4.298596 2.118051 21 H 3.325631 2.416439 4.173363 2.693491 2.154507 22 H 5.089090 4.491984 6.109827 5.118103 2.173078 23 H 4.491929 5.088958 5.117952 6.109834 3.394803 11 12 13 14 15 11 C 0.000000 12 C 2.393975 0.000000 13 C 1.394420 1.396789 0.000000 14 H 1.102243 3.396898 2.172290 0.000000 15 H 3.801543 2.172235 3.396852 4.882653 0.000000 16 C 1.489795 2.889369 2.494498 2.205992 3.506841 17 H 2.118131 3.465913 2.975601 2.592721 4.214587 18 H 2.154487 3.838218 3.395700 2.488967 4.169541 19 C 2.519111 2.494468 2.889380 3.506894 2.205935 20 H 3.258254 2.975358 3.465748 4.214578 2.592549 21 H 3.294774 3.395765 3.838306 4.169641 2.489028 22 H 3.394839 1.099483 2.171145 4.310895 2.516193 23 H 2.172973 2.171181 1.099492 2.516140 4.310828 16 17 18 19 20 16 C 0.000000 17 H 1.126163 0.000000 18 H 1.124014 1.800424 0.000000 19 C 1.522092 2.170271 2.179877 0.000000 20 H 2.170278 2.261260 2.902510 1.126165 0.000000 21 H 2.179865 2.902346 2.291864 1.124013 1.800458 22 H 3.983922 4.493573 4.935430 3.471613 3.809998 23 H 3.471690 3.810444 4.313609 3.983983 4.493562 21 22 23 21 H 0.000000 22 H 4.313711 0.000000 23 H 4.935502 2.509381 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 -0.292144 -0.705278 -1.099764 2 6 0 -0.291957 0.704821 -1.100057 3 8 0 -2.077182 0.000495 0.273907 4 1 0 0.066739 1.346733 -1.908118 5 1 0 0.066099 -1.347424 -1.907857 6 6 0 -1.424689 1.140028 -0.238557 7 6 0 -1.425396 -1.139614 -0.238417 8 8 0 -1.884973 2.219253 0.097830 9 8 0 -1.886585 -2.218424 0.098027 10 6 0 1.370024 -1.355680 0.134758 11 6 0 1.371090 1.355255 0.133863 12 6 0 2.306384 -0.699251 -0.663223 13 6 0 2.306850 0.697538 -0.663739 14 1 0 1.212619 2.441105 0.030146 15 1 0 1.211015 -2.441547 0.031887 16 6 0 0.965889 0.761376 1.438704 17 1 0 1.692812 1.130988 2.215372 18 1 0 -0.044822 1.146708 1.744303 19 6 0 0.965390 -0.760716 1.439234 20 1 0 1.692258 -1.130272 2.215983 21 1 0 -0.045521 -1.145156 1.745290 22 1 0 2.914815 -1.255994 -1.390349 23 1 0 2.915254 1.253387 -1.391585 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200367 0.8809161 0.6754484 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 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 820.6537286128 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 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= 402 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= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -609.307347963 A.U. after 16 cycles Convg = 0.3229D-08 -V/T = 2.0081 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 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 nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. 66 vectors produced by pass 0 Test12= 5.87D-11 1.39D-07 XBig12= 2.97D-01 1.37D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.87D-11 1.39D-07 XBig12= 1.34D-01 1.44D-01. 66 vectors produced by pass 2 Test12= 5.87D-11 1.39D-07 XBig12= 1.40D-04 2.18D-03. 66 vectors produced by pass 3 Test12= 5.87D-11 1.39D-07 XBig12= 3.93D-07 1.08D-04. 33 vectors produced by pass 4 Test12= 5.87D-11 1.39D-07 XBig12= 8.49D-10 3.99D-06. Inverted reduced A of dimension 297 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. ********************************************************************** 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 -- -19.09068 -19.04015 -19.03957 -10.26689 -10.26581 Alpha occ. eigenvalues -- -10.17427 -10.17332 -10.17020 -10.16899 -10.15045 Alpha occ. eigenvalues -- -10.14919 -10.14881 -10.14780 -1.13217 -1.06874 Alpha occ. eigenvalues -- -1.02331 -0.88821 -0.82329 -0.77943 -0.77768 Alpha occ. eigenvalues -- -0.68723 -0.64149 -0.62871 -0.61293 -0.57453 Alpha occ. eigenvalues -- -0.54350 -0.51330 -0.49830 -0.48652 -0.46235 Alpha occ. eigenvalues -- -0.45734 -0.44849 -0.44197 -0.42815 -0.42443 Alpha occ. eigenvalues -- -0.41806 -0.40901 -0.37989 -0.37567 -0.36706 Alpha occ. eigenvalues -- -0.35552 -0.34816 -0.29901 -0.29340 -0.25982 Alpha occ. eigenvalues -- -0.25823 -0.24643 Alpha virt. eigenvalues -- -0.07050 -0.04775 0.03315 0.04646 0.08123 Alpha virt. eigenvalues -- 0.10323 0.10864 0.11823 0.13419 0.13741 Alpha virt. eigenvalues -- 0.16797 0.17556 0.18316 0.18539 0.19462 Alpha virt. eigenvalues -- 0.20214 0.23020 0.23726 0.24295 0.25749 Alpha virt. eigenvalues -- 0.29770 0.30099 0.33552 0.37622 0.41737 Alpha virt. eigenvalues -- 0.44573 0.47389 0.50180 0.62479 0.63903 Alpha virt. eigenvalues -- 0.67455 0.67790 0.68863 0.68970 0.72857 Alpha virt. eigenvalues -- 0.73329 0.73958 0.74881 0.76202 0.77407 Alpha virt. eigenvalues -- 0.78107 0.81054 0.81721 0.83119 0.84453 Alpha virt. eigenvalues -- 0.86434 0.89430 0.91902 0.92867 0.94425 Alpha virt. eigenvalues -- 0.97165 0.98129 0.98260 1.00158 1.00733 Alpha virt. eigenvalues -- 1.01367 1.04290 1.05684 1.07344 1.08547 Alpha virt. eigenvalues -- 1.09119 1.09736 1.13363 1.24930 1.28285 Alpha virt. eigenvalues -- 1.35475 1.36543 1.46413 1.46537 1.49170 Alpha virt. eigenvalues -- 1.50137 1.54824 1.56732 1.58345 1.62234 Alpha virt. eigenvalues -- 1.66962 1.68044 1.70545 1.71754 1.77019 Alpha virt. eigenvalues -- 1.84478 1.85207 2.12359 2.14627 2.19522 Alpha virt. eigenvalues -- 2.38278 3.02231 3.21031 3.28926 3.57787 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.09068 -19.04015 -19.03957 -10.26689 -10.26581 1 1 C 1S 0.00010 -0.00026 -0.00010 -0.00298 -0.00470 2 2S 0.00030 -0.00099 -0.00080 -0.00270 -0.00327 3 2PX 0.00036 -0.00083 0.00009 -0.00034 0.00084 4 2PY 0.00113 -0.00037 -0.00144 0.00066 -0.00025 5 2PZ -0.00027 0.00019 -0.00031 0.00031 -0.00063 6 3S 0.00089 0.02662 0.00214 0.04087 0.01487 7 3PX 0.00249 -0.00633 -0.00466 -0.01655 -0.00696 8 3PY -0.00571 0.01527 0.00608 0.00252 -0.00145 9 3PZ -0.00284 0.00765 0.00485 0.01445 0.00619 10 2 C 1S 0.00010 0.00025 -0.00012 0.00288 -0.00476 11 2S 0.00030 0.00095 -0.00084 0.00263 -0.00332 12 2PX 0.00036 0.00083 0.00006 0.00036 0.00083 13 2PY -0.00113 -0.00030 0.00146 0.00066 0.00024 14 2PZ -0.00027 -0.00021 -0.00030 -0.00032 -0.00062 15 3S 0.00089 -0.02649 0.00341 -0.04055 0.01574 16 3PX 0.00249 0.00611 -0.00496 0.01639 -0.00731 17 3PY 0.00572 0.01496 -0.00680 0.00254 0.00141 18 3PZ -0.00284 -0.00741 0.00521 -0.01432 0.00650 19 3 O 1S 0.98282 0.00002 0.00087 0.00000 0.00020 20 2S 0.10816 0.00000 0.00016 0.00002 0.00168 21 2PX 0.00322 -0.00002 -0.00067 0.00000 0.00040 22 2PY 0.00000 -0.00112 0.00003 -0.00178 0.00002 23 2PZ -0.00243 0.00001 0.00053 -0.00001 -0.00048 24 3S -0.06213 0.00001 0.00075 0.00003 0.00259 25 3PX -0.01021 0.00009 0.00388 0.00000 -0.00007 26 3PY 0.00000 0.00515 -0.00012 0.00358 -0.00004 27 3PZ 0.00756 -0.00007 -0.00307 0.00001 0.00115 28 4 H 1S -0.00112 -0.00086 0.00124 0.00042 -0.00072 29 2S -0.00216 -0.00348 0.00373 -0.00263 0.00229 30 5 H 1S -0.00112 0.00092 0.00120 -0.00044 -0.00071 31 2S -0.00215 0.00365 0.00356 0.00268 0.00223 32 6 C 1S -0.00056 -0.00050 0.00012 -0.68999 0.70393 33 2S -0.00137 -0.00396 0.00049 -0.07974 0.07392 34 2PX -0.00103 0.00107 -0.00047 -0.00044 0.00024 35 2PY -0.00155 0.00008 0.00154 0.00163 0.00026 36 2PZ 0.00043 -0.00036 0.00005 -0.00064 0.00071 37 3S 0.01534 -0.00708 0.01363 0.05546 -0.03617 38 3PX -0.00515 0.01453 -0.00949 0.02351 -0.01034 39 3PY -0.01335 -0.03057 0.01907 -0.02835 0.00393 40 3PZ 0.00544 -0.01162 0.00751 -0.01438 0.00487 41 7 C 1S -0.00056 0.00050 0.00010 0.70484 0.68907 42 2S -0.00137 0.00398 0.00030 0.08130 0.07220 43 2PX -0.00103 -0.00109 -0.00042 0.00044 0.00023 44 2PY 0.00155 0.00000 -0.00154 0.00162 -0.00029 45 2PZ 0.00043 0.00036 0.00003 0.00066 0.00070 46 3S 0.01533 0.00771 0.01329 -0.05621 -0.03497 47 3PX -0.00514 -0.01499 -0.00881 -0.02375 -0.00984 48 3PY 0.01335 -0.03142 -0.01759 -0.02842 -0.00333 49 3PZ 0.00544 0.01197 0.00695 0.01449 0.00456 50 8 O 1S -0.00059 -0.67857 0.71118 -0.00057 0.00022 51 2S -0.00009 -0.07628 0.07803 -0.00366 0.00056 52 2PX -0.00039 -0.00122 0.00122 0.00057 -0.00066 53 2PY -0.00030 0.00302 -0.00312 -0.00040 0.00044 54 2PZ 0.00037 0.00090 -0.00090 -0.00029 0.00040 55 3S 0.00059 0.05328 -0.04685 0.01658 -0.00140 56 3PX 0.00222 0.00504 -0.00443 0.00047 0.00061 57 3PY 0.00232 -0.01305 0.01174 -0.00724 0.00436 58 3PZ -0.00209 -0.00359 0.00322 -0.00109 0.00015 59 9 O 1S -0.00059 0.71141 0.67833 0.00057 0.00020 60 2S -0.00009 0.07988 0.07433 0.00367 0.00049 61 2PX -0.00039 0.00127 0.00116 -0.00059 -0.00064 62 2PY 0.00030 0.00316 0.00298 -0.00041 -0.00043 63 2PZ 0.00037 -0.00094 -0.00086 0.00030 0.00039 64 3S 0.00058 -0.05544 -0.04428 -0.01661 -0.00105 65 3PX 0.00222 -0.00525 -0.00420 -0.00047 0.00062 66 3PY -0.00233 -0.01359 -0.01110 -0.00733 -0.00421 67 3PZ -0.00209 0.00374 0.00305 0.00109 0.00012 68 10 C 1S -0.00002 0.00005 0.00001 -0.00023 0.00022 69 2S -0.00010 0.00034 0.00017 0.00054 0.00049 70 2PX 0.00006 -0.00037 -0.00042 0.00063 0.00069 71 2PY -0.00030 0.00012 0.00025 0.00010 0.00047 72 2PZ -0.00020 0.00035 0.00030 -0.00021 -0.00015 73 3S 0.00049 0.00014 0.00026 -0.00936 -0.00430 74 3PX -0.00049 0.00225 0.00146 -0.00108 -0.00291 75 3PY 0.00243 -0.00116 -0.00144 -0.00669 -0.00446 76 3PZ 0.00202 -0.00289 -0.00246 0.00007 0.00182 77 11 C 1S -0.00002 -0.00005 0.00001 0.00023 0.00021 78 2S -0.00009 -0.00033 0.00019 -0.00053 0.00050 79 2PX 0.00006 0.00035 -0.00043 -0.00061 0.00070 80 2PY 0.00030 0.00010 -0.00026 0.00009 -0.00048 81 2PZ -0.00020 -0.00033 0.00031 0.00021 -0.00015 82 3S 0.00049 -0.00013 0.00027 0.00928 -0.00449 83 3PX -0.00049 -0.00218 0.00156 0.00100 -0.00293 84 3PY -0.00243 -0.00109 0.00148 -0.00660 0.00461 85 3PZ 0.00202 0.00277 -0.00259 -0.00002 0.00182 86 12 C 1S 0.00001 0.00000 -0.00002 -0.00068 -0.00065 87 2S 0.00012 0.00000 -0.00021 -0.00104 -0.00081 88 2PX -0.00002 0.00001 0.00013 -0.00001 -0.00009 89 2PY 0.00008 -0.00006 -0.00016 0.00004 -0.00027 90 2PZ -0.00007 0.00006 0.00002 0.00007 0.00017 91 3S 0.00028 -0.00002 -0.00128 0.00947 0.00504 92 3PX 0.00024 0.00075 -0.00019 -0.00411 -0.00200 93 3PY -0.00077 0.00258 0.00123 0.00222 -0.00059 94 3PZ -0.00026 -0.00051 0.00005 0.00296 0.00133 95 13 C 1S 0.00001 0.00000 -0.00002 0.00066 -0.00066 96 2S 0.00012 -0.00001 -0.00021 0.00102 -0.00084 97 2PX -0.00002 0.00000 0.00013 0.00001 -0.00009 98 2PY -0.00008 -0.00006 0.00016 0.00005 0.00027 99 2PZ -0.00007 -0.00006 0.00002 -0.00007 0.00018 100 3S 0.00028 -0.00004 -0.00129 -0.00935 0.00524 101 3PX 0.00024 -0.00076 -0.00015 0.00406 -0.00208 102 3PY 0.00077 0.00252 -0.00135 0.00223 0.00055 103 3PZ -0.00026 0.00051 0.00003 -0.00294 0.00139 104 14 H 1S 0.00007 -0.00006 -0.00007 0.00027 -0.00053 105 2S 0.00163 0.00066 -0.00097 0.00184 -0.00133 106 15 H 1S 0.00007 0.00006 -0.00007 -0.00029 -0.00053 107 2S 0.00163 -0.00071 -0.00094 -0.00186 -0.00129 108 16 C 1S 0.00005 0.00012 -0.00008 0.00197 -0.00029 109 2S 0.00040 0.00065 -0.00043 0.00244 -0.00012 110 2PX -0.00029 0.00007 -0.00005 -0.00103 0.00050 111 2PY -0.00025 0.00009 0.00012 -0.00019 0.00044 112 2PZ -0.00025 0.00046 -0.00041 -0.00100 0.00076 113 3S -0.00100 -0.00524 0.00359 -0.00971 -0.00268 114 3PX -0.00003 0.00064 -0.00020 0.00317 0.00031 115 3PY 0.00032 -0.00118 0.00073 0.00580 -0.00219 116 3PZ 0.00204 -0.00064 0.00010 0.00827 -0.00329 117 17 H 1S -0.00006 0.00041 -0.00023 -0.00039 0.00040 118 2S -0.00073 0.00063 -0.00041 -0.00343 0.00168 119 18 H 1S 0.00045 -0.00046 0.00020 0.00171 -0.00096 120 2S -0.00183 0.00386 -0.00219 -0.00313 0.00479 121 19 C 1S 0.00005 -0.00012 -0.00007 -0.00197 -0.00025 122 2S 0.00040 -0.00067 -0.00040 -0.00243 -0.00007 123 2PX -0.00029 -0.00007 -0.00004 0.00104 0.00047 124 2PY 0.00025 0.00008 -0.00012 -0.00019 -0.00044 125 2PZ -0.00025 -0.00048 -0.00039 0.00101 0.00073 126 3S -0.00100 0.00540 0.00335 0.00965 -0.00289 127 3PX -0.00003 -0.00065 -0.00018 -0.00316 0.00038 128 3PY -0.00032 -0.00121 -0.00067 0.00584 0.00206 129 3PZ 0.00204 0.00064 0.00006 -0.00834 -0.00311 130 20 H 1S -0.00006 -0.00042 -0.00021 0.00040 0.00039 131 2S -0.00073 -0.00064 -0.00038 0.00346 0.00160 132 21 H 1S 0.00045 0.00047 0.00018 -0.00173 -0.00092 133 2S -0.00183 -0.00396 -0.00200 0.00323 0.00472 134 22 H 1S -0.00014 0.00010 0.00021 0.00008 -0.00010 135 2S -0.00016 0.00014 0.00023 0.00106 0.00019 136 23 H 1S -0.00014 -0.00009 0.00022 -0.00008 -0.00010 137 2S -0.00016 -0.00013 0.00024 -0.00106 0.00021 6 7 8 9 10 O O O O O Eigenvalues -- -10.17427 -10.17332 -10.17020 -10.16899 -10.15045 1 1 C 1S -0.12696 -0.08414 0.69460 0.68444 0.00522 2 2S -0.02320 -0.01402 0.08420 0.07702 -0.00018 3 2PX -0.00033 -0.00024 -0.00017 0.00026 -0.00172 4 2PY 0.00070 -0.00039 0.00101 -0.00037 0.00005 5 2PZ -0.00169 -0.00076 0.00202 0.00123 0.00065 6 3S 0.05654 0.02011 -0.10440 -0.05130 -0.00206 7 3PX 0.00178 0.00093 0.01139 0.00530 0.01286 8 3PY 0.01213 -0.00360 -0.02482 0.00588 0.00155 9 3PZ 0.02012 0.00649 -0.01835 -0.00773 -0.00787 10 2 C 1S 0.12589 -0.08441 -0.67860 0.70047 -0.00520 11 2S 0.02305 -0.01410 -0.08239 0.07897 0.00017 12 2PX 0.00033 -0.00025 0.00017 0.00026 0.00171 13 2PY 0.00070 0.00039 0.00102 0.00035 0.00005 14 2PZ 0.00169 -0.00077 -0.00199 0.00128 -0.00065 15 3S -0.05638 0.02036 0.10320 -0.05374 0.00205 16 3PX -0.00178 0.00096 -0.01127 0.00555 -0.01283 17 3PY 0.01214 0.00355 -0.02494 -0.00530 0.00155 18 3PZ -0.02008 0.00659 0.01818 -0.00817 0.00786 19 3 O 1S 0.00000 -0.00004 0.00000 0.00007 0.00000 20 2S 0.00000 -0.00021 0.00000 0.00007 0.00000 21 2PX 0.00000 -0.00002 0.00000 -0.00007 0.00000 22 2PY 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0.00100 -0.00151 -0.00272 -0.00064 43 2PX -0.00120 -0.00020 0.00061 -0.00067 0.00030 44 2PY -0.00012 0.00002 -0.00006 -0.00025 0.00013 45 2PZ 0.00072 0.00015 -0.00024 0.00069 -0.00008 46 3S -0.01680 -0.00869 0.02827 0.02133 0.00942 47 3PX -0.00824 -0.00499 0.01198 0.01072 0.00417 48 3PY -0.00587 -0.00253 0.00779 0.00571 0.00077 49 3PZ 0.00208 0.00197 -0.00762 -0.00762 -0.00407 50 8 O 1S -0.00002 0.00002 -0.00002 -0.00003 -0.00001 51 2S -0.00020 0.00027 -0.00014 -0.00041 -0.00005 52 2PX 0.00018 -0.00006 -0.00029 0.00010 -0.00007 53 2PY -0.00001 -0.00003 -0.00003 0.00013 -0.00003 54 2PZ 0.00000 -0.00005 0.00015 -0.00005 0.00014 55 3S 0.00126 -0.00102 -0.00042 0.00178 0.00017 56 3PX -0.00120 0.00059 0.00203 -0.00126 0.00063 57 3PY -0.00007 0.00021 -0.00021 -0.00040 0.00011 58 3PZ -0.00002 0.00004 -0.00117 0.00083 -0.00084 59 9 O 1S 0.00002 0.00002 0.00002 -0.00003 0.00001 60 2S 0.00020 0.00027 0.00013 -0.00041 0.00005 61 2PX -0.00018 -0.00006 0.00029 0.00009 0.00007 62 2PY -0.00001 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0.00000 0.04257 125 2PZ 0.00000 0.00030 0.00000 0.00000 0.00000 126 3S 0.03673 0.00000 -0.08515 0.00000 0.02880 127 3PX 0.00000 0.00000 0.00000 -0.01678 0.00000 128 3PY 0.04257 0.00000 0.02879 0.00000 0.03717 129 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 130 20 H 1S -0.00007 -0.00002 -0.00280 -0.00126 -0.00319 131 2S -0.00314 -0.00051 -0.01233 -0.00481 -0.01029 132 21 H 1S -0.00007 0.00000 -0.00271 -0.00168 -0.00355 133 2S -0.00296 -0.00003 -0.00904 -0.00598 -0.00994 134 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 135 2S 0.00000 0.00000 -0.00001 -0.00003 -0.00004 136 23 H 1S 0.00000 0.00000 0.00003 0.00002 0.00000 137 2S 0.00000 0.00007 0.00078 0.00039 0.00005 116 117 118 119 120 116 3PZ 0.14507 117 17 H 1S 0.03576 0.17844 118 2S 0.04246 0.09772 0.15041 119 18 H 1S 0.00417 -0.00016 -0.00478 0.17997 120 2S 0.00463 -0.00496 -0.01634 0.09281 0.14529 121 19 C 1S 0.00000 0.00000 0.00013 0.00000 0.00012 122 2S 0.00000 -0.00001 -0.00077 -0.00001 -0.00068 123 2PX 0.00000 -0.00002 -0.00065 -0.00003 -0.00100 124 2PY 0.00000 -0.00007 -0.00314 -0.00007 -0.00296 125 2PZ 0.00002 -0.00002 -0.00050 0.00000 -0.00003 126 3S 0.00000 -0.00280 -0.01233 -0.00271 -0.00904 127 3PX 0.00000 -0.00126 -0.00482 -0.00168 -0.00597 128 3PY 0.00000 -0.00319 -0.01028 -0.00355 -0.00995 129 3PZ -0.00230 -0.00052 -0.00195 0.00010 0.00027 130 20 H 1S -0.00052 -0.00001 -0.00138 0.00000 0.00018 131 2S -0.00196 -0.00138 -0.00675 0.00018 0.00236 132 21 H 1S 0.00010 0.00000 0.00018 -0.00001 -0.00110 133 2S 0.00027 0.00018 0.00236 -0.00110 -0.00585 134 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 135 2S -0.00002 0.00000 0.00000 0.00000 0.00000 136 23 H 1S 0.00009 0.00000 0.00000 0.00000 0.00000 137 2S 0.00158 0.00000 -0.00001 0.00000 -0.00005 121 122 123 124 125 121 19 C 1S 2.04000 122 2S 0.02775 0.10596 123 2PX 0.00000 0.00000 0.30322 124 2PY 0.00000 0.00000 0.00000 0.29696 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.29375 126 3S -0.09063 0.17700 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.13623 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.10493 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.10420 130 20 H 1S -0.00073 0.00774 0.02415 0.00560 0.02642 131 2S 0.00167 0.00279 0.01907 0.00453 0.02251 132 21 H 1S -0.00075 0.00785 0.04700 0.00652 0.00399 133 2S 0.00188 0.00271 0.03585 0.00504 0.00327 134 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 135 2S 0.00000 0.00001 0.00002 0.00000 0.00007 136 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 137 2S 0.00000 0.00000 0.00000 0.00000 0.00000 126 127 128 129 130 126 3S 0.97433 127 3PX 0.00000 0.22766 128 3PY 0.00000 0.00000 0.14616 129 3PZ 0.00000 0.00000 0.00000 0.14509 130 20 H 1S 0.05676 0.04031 0.00791 0.03577 0.17844 131 2S 0.02796 0.04411 0.00911 0.04247 0.09772 132 21 H 1S 0.05696 0.07380 0.00878 0.00419 -0.00016 133 2S 0.01458 0.07642 0.00967 0.00464 -0.00496 134 22 H 1S 0.00003 0.00002 0.00000 0.00009 0.00000 135 2S 0.00078 0.00039 0.00005 0.00158 0.00000 136 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 137 2S -0.00001 -0.00003 -0.00004 -0.00002 0.00000 131 132 133 134 135 131 2S 0.15041 132 21 H 1S -0.00478 0.17997 133 2S -0.01633 0.09281 0.14526 134 22 H 1S 0.00000 0.00000 0.00000 0.18510 135 2S -0.00001 0.00000 -0.00005 0.09277 0.12206 136 23 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00049 137 2S 0.00000 0.00000 0.00000 -0.00049 -0.00276 136 137 136 23 H 1S 0.18510 137 2S 0.09278 0.12208 Gross orbital populations: 1 1 1 C 1S 1.98848 2 2S 0.37794 3 2PX 0.50334 4 2PY 0.60325 5 2PZ 0.53239 6 3S 1.02716 7 3PX 0.42589 8 3PY 0.31232 9 3PZ 0.49967 10 2 C 1S 1.98848 11 2S 0.37796 12 2PX 0.50335 13 2PY 0.60324 14 2PZ 0.53244 15 3S 1.02700 16 3PX 0.42605 17 3PY 0.31226 18 3PZ 0.49966 19 3 O 1S 1.98610 20 2S 0.42821 21 2PX 0.74169 22 2PY 0.60984 23 2PZ 0.76941 24 3S 1.54434 25 3PX 0.86865 26 3PY 0.66141 27 3PZ 0.89902 28 4 H 1S 0.46422 29 2S 0.30341 30 5 H 1S 0.46422 31 2S 0.30342 32 6 C 1S 1.98584 33 2S 0.42666 34 2PX 0.52687 35 2PY 0.58127 36 2PZ 0.48836 37 3S 0.59815 38 3PX 0.33466 39 3PY 0.01900 40 3PZ 0.39160 41 7 C 1S 1.98584 42 2S 0.42666 43 2PX 0.52697 44 2PY 0.58115 45 2PZ 0.48833 46 3S 0.59820 47 3PX 0.33451 48 3PY 0.01919 49 3PZ 0.39163 50 8 O 1S 1.98640 51 2S 0.43801 52 2PX 0.72468 53 2PY 0.71776 54 2PZ 0.67107 55 3S 1.56707 56 3PX 0.80901 57 3PY 0.78069 58 3PZ 0.77372 59 9 O 1S 1.98640 60 2S 0.43802 61 2PX 0.72461 62 2PY 0.71788 63 2PZ 0.67102 64 3S 1.56704 65 3PX 0.80891 66 3PY 0.78080 67 3PZ 0.77366 68 10 C 1S 1.98879 69 2S 0.38630 70 2PX 0.48007 71 2PY 0.58296 72 2PZ 0.54865 73 3S 1.02906 74 3PX 0.38986 75 3PY 0.45728 76 3PZ 0.33862 77 11 C 1S 1.98879 78 2S 0.38632 79 2PX 0.47997 80 2PY 0.58300 81 2PZ 0.54870 82 3S 1.02901 83 3PX 0.38990 84 3PY 0.45724 85 3PZ 0.33866 86 12 C 1S 1.98660 87 2S 0.39869 88 2PX 0.52249 89 2PY 0.61791 90 2PZ 0.53651 91 3S 0.90421 92 3PX 0.42933 93 3PY 0.29032 94 3PZ 0.46415 95 13 C 1S 1.98660 96 2S 0.39869 97 2PX 0.52246 98 2PY 0.61793 99 2PZ 0.53652 100 3S 0.90420 101 3PX 0.42948 102 3PY 0.29014 103 3PZ 0.46418 104 14 H 1S 0.46821 105 2S 0.31201 106 15 H 1S 0.46821 107 2S 0.31202 108 16 C 1S 1.98782 109 2S 0.36224 110 2PX 0.56888 111 2PY 0.55740 112 2PZ 0.55466 113 3S 1.09262 114 3PX 0.54721 115 3PY 0.34965 116 3PZ 0.37706 117 17 H 1S 0.45641 118 2S 0.32365 119 18 H 1S 0.45950 120 2S 0.31275 121 19 C 1S 1.98782 122 2S 0.36224 123 2PX 0.56888 124 2PY 0.55740 125 2PZ 0.55467 126 3S 1.09262 127 3PX 0.54723 128 3PY 0.34957 129 3PZ 0.37709 130 20 H 1S 0.45641 131 2S 0.32364 132 21 H 1S 0.45950 133 2S 0.31277 134 22 H 1S 0.46969 135 2S 0.33524 136 23 H 1S 0.46969 137 2S 0.33525 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.982134 0.159513 -0.096741 -0.030419 0.387665 -0.044176 2 C 0.159513 5.982105 -0.096753 0.387661 -0.030435 0.030421 3 O -0.096741 -0.096753 8.446275 0.001295 0.001295 0.180821 4 H -0.030419 0.387661 0.001295 0.454985 -0.001483 -0.029295 5 H 0.387665 -0.030435 0.001295 -0.001483 0.455017 0.003568 6 C -0.044176 0.030421 0.180821 -0.029295 0.003568 4.756135 7 C 0.030345 -0.044168 0.180835 0.003568 -0.029293 -0.086141 8 O 0.002781 -0.074599 -0.054627 -0.000762 -0.000004 0.550499 9 O -0.074586 0.002780 -0.054628 -0.000004 -0.000761 -0.000773 10 C 0.076866 -0.015267 -0.000370 0.001086 -0.014353 0.000454 11 C -0.015246 0.076816 -0.000368 -0.014344 0.001086 -0.004538 12 C -0.035649 -0.030690 -0.000014 0.000055 -0.006046 0.000523 13 C -0.030698 -0.035622 -0.000014 -0.006042 0.000055 -0.000089 14 H 0.000813 -0.014013 0.000029 0.000116 -0.000014 0.001850 15 H -0.014025 0.000814 0.000029 -0.000014 0.000115 -0.000034 16 C -0.006568 -0.018103 0.000273 0.000645 0.000000 -0.016099 17 H -0.000024 0.001817 0.000007 -0.000014 0.000002 0.000092 18 H 0.000786 -0.007320 0.000515 0.000153 -0.000016 0.006379 19 C -0.018115 -0.006579 0.000275 0.000001 0.000645 0.002884 20 H 0.001818 -0.000024 0.000007 0.000002 -0.000014 -0.000003 21 H -0.007306 0.000787 0.000526 -0.000016 0.000153 -0.000043 22 H 0.001309 -0.000033 0.000000 -0.000003 0.000458 0.000005 23 H -0.000033 0.001310 0.000000 0.000459 -0.000003 -0.000028 7 8 9 10 11 12 1 C 0.030345 0.002781 -0.074586 0.076866 -0.015246 -0.035649 2 C -0.044168 -0.074599 0.002780 -0.015267 0.076816 -0.030690 3 O 0.180835 -0.054627 -0.054628 -0.000370 -0.000368 -0.000014 4 H 0.003568 -0.000762 -0.000004 0.001086 -0.014344 0.000055 5 H -0.029293 -0.000004 -0.000761 -0.014353 0.001086 -0.006046 6 C -0.086141 0.550499 -0.000773 0.000454 -0.004538 0.000523 7 C 4.756194 -0.000772 0.550543 -0.004555 0.000453 -0.000089 8 O -0.000772 8.043459 -0.000003 0.000000 -0.000725 0.000001 9 O 0.550543 -0.000003 8.043360 -0.000726 0.000000 0.000022 10 C -0.004555 0.000000 -0.000726 5.407041 -0.049526 0.408455 11 C 0.000453 -0.000725 0.000000 -0.049526 5.406953 -0.088781 12 C -0.000089 0.000001 0.000022 0.408455 -0.088781 5.211751 13 C 0.000523 0.000022 0.000001 -0.088796 0.408478 0.462418 14 H -0.000034 0.001653 0.000000 0.000050 0.381724 0.004121 15 H 0.001851 0.000000 0.001653 0.381717 0.000050 -0.036673 16 C 0.002881 -0.002373 0.000035 -0.057565 0.280879 -0.006317 17 H -0.000003 -0.000016 0.000000 0.003787 -0.049880 0.000632 18 H -0.000043 0.003842 -0.000010 0.003578 -0.043141 -0.000200 19 C -0.016068 0.000035 -0.002362 0.280856 -0.057553 -0.089169 20 H 0.000092 0.000000 -0.000016 -0.049884 0.003786 -0.002043 21 H 0.006368 -0.000010 0.003815 -0.043138 0.003577 0.004626 22 H -0.000028 0.000000 0.000000 -0.041853 0.003743 0.391945 23 H 0.000005 0.000000 0.000000 0.003743 -0.041867 -0.038670 13 14 15 16 17 18 1 C -0.030698 0.000813 -0.014025 -0.006568 -0.000024 0.000786 2 C -0.035622 -0.014013 0.000814 -0.018103 0.001817 -0.007320 3 O -0.000014 0.000029 0.000029 0.000273 0.000007 0.000515 4 H -0.006042 0.000116 -0.000014 0.000645 -0.000014 0.000153 5 H 0.000055 -0.000014 0.000115 0.000000 0.000002 -0.000016 6 C -0.000089 0.001850 -0.000034 -0.016099 0.000092 0.006379 7 C 0.000523 -0.000034 0.001851 0.002881 -0.000003 -0.000043 8 O 0.000022 0.001653 0.000000 -0.002373 -0.000016 0.003842 9 O 0.000001 0.000000 0.001653 0.000035 0.000000 -0.000010 10 C -0.088796 0.000050 0.381717 -0.057565 0.003787 0.003578 11 C 0.408478 0.381724 0.000050 0.280879 -0.049880 -0.043141 12 C 0.462418 0.004121 -0.036673 -0.006317 0.000632 -0.000200 13 C 5.211688 -0.036669 0.004123 -0.089154 -0.002040 0.004625 14 H -0.036669 0.483222 0.000001 -0.039457 -0.001433 -0.001237 15 H 0.004123 0.000001 0.483252 0.003395 -0.000044 -0.000066 16 C -0.089154 -0.039457 0.003395 5.452127 0.378142 0.362353 17 H -0.002040 -0.001433 -0.000044 0.378142 0.524289 -0.026232 18 H 0.004625 -0.001237 -0.000066 0.362353 -0.026232 0.510866 19 C -0.006310 0.003394 -0.039462 0.228884 -0.042192 -0.037186 20 H 0.000632 -0.000044 -0.001435 -0.042189 -0.009527 0.002715 21 H -0.000200 -0.000066 -0.001238 -0.037189 0.002715 -0.008060 22 H -0.038671 -0.000042 -0.003738 -0.000094 -0.000005 0.000002 23 H 0.391937 -0.003737 -0.000042 0.003033 -0.000012 -0.000052 19 20 21 22 23 1 C -0.018115 0.001818 -0.007306 0.001309 -0.000033 2 C -0.006579 -0.000024 0.000787 -0.000033 0.001310 3 O 0.000275 0.000007 0.000526 0.000000 0.000000 4 H 0.000001 0.000002 -0.000016 -0.000003 0.000459 5 H 0.000645 -0.000014 0.000153 0.000458 -0.000003 6 C 0.002884 -0.000003 -0.000043 0.000005 -0.000028 7 C -0.016068 0.000092 0.006368 -0.000028 0.000005 8 O 0.000035 0.000000 -0.000010 0.000000 0.000000 9 O -0.002362 -0.000016 0.003815 0.000000 0.000000 10 C 0.280856 -0.049884 -0.043138 -0.041853 0.003743 11 C -0.057553 0.003786 0.003577 0.003743 -0.041867 12 C -0.089169 -0.002043 0.004626 0.391945 -0.038670 13 C -0.006310 0.000632 -0.000200 -0.038671 0.391937 14 H 0.003394 -0.000044 -0.000066 -0.000042 -0.003737 15 H -0.039462 -0.001435 -0.001238 -0.003738 -0.000042 16 C 0.228884 -0.042189 -0.037189 -0.000094 0.003033 17 H -0.042192 -0.009527 0.002715 -0.000005 -0.000012 18 H -0.037186 0.002715 -0.008060 0.000002 -0.000052 19 C 5.452074 0.378140 0.362390 0.003032 -0.000094 20 H 0.378140 0.524281 -0.026226 -0.000012 -0.000005 21 H 0.362390 -0.026226 0.510854 -0.000051 0.000002 22 H 0.003032 -0.000012 -0.000051 0.492707 -0.003747 23 H -0.000094 -0.000005 0.000002 -0.003747 0.492739 Mulliken atomic charges: 1 1 C -0.270442 2 C -0.270419 3 O -0.508667 4 H 0.232371 5 H 0.232363 6 C 0.647588 7 C 0.647537 8 O -0.468400 9 O -0.468340 10 C -0.201600 11 C -0.201577 12 C -0.150209 13 C -0.150198 14 H 0.219776 15 H 0.219772 16 C -0.397538 17 H 0.219939 18 H 0.227749 19 C -0.397518 20 H 0.219951 21 H 0.227730 22 H 0.195074 23 H 0.195060 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.038080 2 C -0.038048 3 O -0.508667 4 H 0.000000 5 H 0.000000 6 C 0.647588 7 C 0.647537 8 O -0.468400 9 O -0.468340 10 C 0.018173 11 C 0.018199 12 C 0.044865 13 C 0.044862 14 H 0.000000 15 H 0.000000 16 C 0.050149 17 H 0.000000 18 H 0.000000 19 C 0.050163 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.462360 2 C -0.462238 3 O -0.265408 4 H 0.581363 5 H 0.581419 6 C -0.398503 7 C -0.398942 8 O 0.358618 9 O 0.358991 10 C -0.497624 11 C -0.497507 12 C -0.685939 13 C -0.685721 14 H 0.531971 15 H 0.531954 16 C -0.928928 17 H 0.601980 18 H 0.342924 19 C -0.928848 20 H 0.601971 21 H 0.342979 22 H 0.689021 23 H 0.688829 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.119059 2 C 0.119125 3 O -0.265408 4 H 0.000000 5 H 0.000000 6 C -0.398503 7 C -0.398942 8 O 0.358618 9 O 0.358991 10 C 0.034329 11 C 0.034464 12 C 0.003082 13 C 0.003107 14 H 0.000000 15 H 0.000000 16 C 0.015976 17 H 0.000000 18 H 0.000000 19 C 0.016101 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): = 1861.9727 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.7056 Y= -0.0022 Z= -1.6974 Tot= 5.9527 Quadrupole moment (field-independent basis, Debye-Ang): XX= -84.2557 YY= -81.3507 ZZ= -69.4025 XY= -0.0006 XZ= 1.2807 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9194 YY= -3.0144 ZZ= 8.9338 XY= -0.0006 XZ= 1.2807 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5447 YYY= -0.0214 ZZZ= 2.9761 XYY= 26.5050 XXY= 0.0121 XXZ= -12.1525 XZZ= -0.5130 YZZ= 0.0015 YYZ= -5.8968 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1231.8179 YYYY= -820.7939 ZZZZ= -404.0267 XXXY= -0.0522 XXXZ= -14.5304 YYYX= 0.0125 YYYZ= -0.0024 ZZZX= -6.2663 ZZZY= -0.0042 XXYY= -365.5037 XXZZ= -245.4346 YYZZ= -183.6643 XXYZ= 0.0096 YYXZ= -1.3351 ZZXY= 0.0068 N-N= 8.206537286128D+02 E-N=-3.061131067986D+03 KE= 6.043862261366D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.090678 28.829200 2 O -19.040150 28.832552 3 O -19.039569 28.830790 4 O -10.266885 15.805408 5 O -10.265808 15.797915 6 O -10.174266 15.827592 7 O -10.173321 15.812186 8 O -10.170195 15.807890 9 O -10.168989 15.814315 10 O -10.150451 15.803512 11 O -10.149192 15.809587 12 O -10.148805 15.817818 13 O -10.147804 15.811038 14 O -1.132165 2.430278 15 O -1.068740 2.706072 16 O -1.023306 2.841982 17 O -0.888208 1.393598 18 O -0.823294 1.693323 19 O -0.779433 1.529071 20 O -0.777685 1.499850 21 O -0.687226 1.943887 22 O -0.641486 1.430784 23 O -0.628712 1.429319 24 O -0.612928 1.841033 25 O -0.574534 1.522129 26 O -0.543502 0.928069 27 O -0.513299 1.030807 28 O -0.498297 1.328685 29 O -0.486515 1.621871 30 O -0.462352 1.405652 31 O -0.457339 1.575992 32 O -0.448492 1.417901 33 O -0.441965 1.198810 34 O -0.428152 1.919596 35 O -0.424432 1.560430 36 O -0.418060 2.174998 37 O -0.409014 1.581337 38 O -0.379892 2.052721 39 O -0.375672 1.484052 40 O -0.367057 1.389306 41 O -0.355517 1.412273 42 O -0.348163 1.302397 43 O -0.299007 2.437092 44 O -0.293395 2.307519 45 O -0.259816 2.418790 46 O -0.258231 1.400089 47 O -0.246430 1.383597 48 V -0.070498 1.904331 49 V -0.047749 1.536735 50 V 0.033147 1.733546 51 V 0.046463 2.160530 52 V 0.081227 1.098305 53 V 0.103232 1.735240 54 V 0.108643 1.110165 55 V 0.118233 1.161848 56 V 0.134187 1.351280 57 V 0.137414 1.272192 58 V 0.167969 1.650003 59 V 0.175562 1.519143 60 V 0.183158 1.670766 61 V 0.185394 1.578111 62 V 0.194616 2.664482 63 V 0.202138 1.827980 64 V 0.230201 1.370466 65 V 0.237260 1.573578 66 V 0.242946 1.625772 67 V 0.257487 2.560694 68 V 0.297696 1.915860 69 V 0.300990 1.884984 70 V 0.335521 2.758018 71 V 0.376220 2.244046 72 V 0.417371 2.765878 73 V 0.445729 2.169759 74 V 0.473890 2.650133 75 V 0.501803 2.501894 76 V 0.624790 2.266681 77 V 0.639031 2.382463 78 V 0.674553 2.117143 79 V 0.677901 2.536312 80 V 0.688627 2.602405 81 V 0.689698 2.605879 82 V 0.728569 2.699257 83 V 0.733287 2.637880 84 V 0.739581 2.581205 85 V 0.748811 2.526475 86 V 0.762020 2.858059 87 V 0.774071 3.596698 88 V 0.781065 2.666218 89 V 0.810544 2.680926 90 V 0.817210 2.998657 91 V 0.831187 2.989183 92 V 0.844527 2.951350 93 V 0.864341 2.679336 94 V 0.894296 2.673148 95 V 0.919024 2.826496 96 V 0.928671 3.073240 97 V 0.944254 3.028454 98 V 0.971648 2.950531 99 V 0.981285 2.881508 100 V 0.982605 2.975580 101 V 1.001577 2.796735 102 V 1.007333 3.039324 103 V 1.013670 3.014919 104 V 1.042900 2.932133 105 V 1.056835 2.890089 106 V 1.073444 3.028326 107 V 1.085467 2.582237 108 V 1.091192 3.154812 109 V 1.097361 3.022596 110 V 1.133627 2.805780 111 V 1.249297 2.655334 112 V 1.282848 2.714826 113 V 1.354751 3.125987 114 V 1.365427 3.339313 115 V 1.464132 2.854459 116 V 1.465370 4.904141 117 V 1.491703 3.059103 118 V 1.501366 3.609585 119 V 1.548238 4.558228 120 V 1.567324 4.690402 121 V 1.583450 4.808872 122 V 1.622345 4.745719 123 V 1.669624 4.285275 124 V 1.680436 4.481378 125 V 1.705450 3.640902 126 V 1.717544 3.565151 127 V 1.770189 4.497900 128 V 1.844781 3.709099 129 V 1.852070 3.916826 130 V 2.123586 3.914043 131 V 2.146275 4.721361 132 V 2.195223 3.587294 133 V 2.382784 3.887736 134 V 3.022313 4.581926 135 V 3.210307 6.748677 136 V 3.289260 6.780989 137 V 3.577872 6.762889 Total kinetic energy from orbitals= 6.043862261366D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 207.756 0.004 235.112 -9.958 -0.009 120.592 Calling FoFJK, ICntrl= 100147 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 0.009393174 -0.015569130 0.002919029 2 6 0.009445434 0.015599724 0.002922828 3 8 0.011796164 -0.000030557 0.000801055 4 1 -0.008786201 -0.007092908 0.005774602 5 1 -0.008773098 0.007082445 0.005793969 6 6 -0.018856377 0.020985777 0.003164013 7 6 -0.018888254 -0.020964855 0.003202224 8 8 0.015443433 0.006616109 -0.009506463 9 8 0.015451484 -0.006626438 -0.009513464 10 6 -0.017005240 -0.014400583 -0.020437652 11 6 -0.017014657 0.014335083 -0.020415108 12 6 0.020101689 0.004189906 -0.004395755 13 6 0.020072034 -0.004172094 -0.004407807 14 1 0.004260405 -0.009671520 0.001295831 15 1 0.004260586 0.009675157 0.001287149 16 6 -0.010392689 0.024106429 0.030338133 17 1 -0.010819668 -0.003555964 -0.011167491 18 1 0.017780263 -0.002797524 -0.003292341 19 6 -0.010411435 -0.024048409 0.030350630 20 1 -0.010824660 0.003556267 -0.011167185 21 1 0.017775605 0.002787003 -0.003300263 22 1 -0.007015575 0.005082081 0.004866186 23 1 -0.006992415 -0.005086001 0.004887879 ------------------------------------------------------------------- Cartesian Forces: Max 0.030350630 RMS 0.012641431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.028247868 RMS 0.007422031 Search for a saddle point. Step number 1 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.02299 -0.00063 0.00162 0.00286 0.00329 Eigenvalues --- 0.00585 0.00940 0.01132 0.01288 0.01437 Eigenvalues --- 0.01809 0.01904 0.01975 0.02153 0.02494 Eigenvalues --- 0.03421 0.03784 0.04254 0.04671 0.05178 Eigenvalues --- 0.05216 0.07505 0.07551 0.08073 0.08599 Eigenvalues --- 0.08895 0.09070 0.09838 0.10731 0.11082 Eigenvalues --- 0.11673 0.12547 0.12643 0.12931 0.16021 Eigenvalues --- 0.19012 0.19730 0.20204 0.20585 0.21712 Eigenvalues --- 0.23973 0.26282 0.26284 0.26572 0.27390 Eigenvalues --- 0.27775 0.27994 0.28496 0.29375 0.30107 Eigenvalues --- 0.31268 0.32021 0.32455 0.33087 0.33089 Eigenvalues --- 0.33915 0.34164 0.36781 0.42711 0.43591 Eigenvalues --- 0.46540 0.78404 0.788441000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R9 R6 R11 D3 1 0.40970 0.40962 0.24838 0.24834 -0.18034 D2 R18 R16 D12 D8 1 0.18027 0.16616 0.16595 0.15652 -0.15648 RFO step: Lambda0=5.959307559D-03 Lambda=-2.11375060D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.319 Iteration 1 RMS(Cart)= 0.03315354 RMS(Int)= 0.00077505 Iteration 2 RMS(Cart)= 0.00064698 RMS(Int)= 0.00018982 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00018982 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66470 0.00534 0.00000 -0.01257 -0.01270 2.65201 R2 2.06465 -0.01158 0.00000 -0.01076 -0.01061 2.05404 R3 2.81235 -0.00425 0.00000 -0.00414 -0.00414 2.80821 R4 4.10113 -0.00454 0.00000 0.04577 0.04551 4.14664 R5 4.97933 0.00004 0.00000 0.02100 0.02117 5.00050 R6 4.83812 -0.00291 0.00000 0.02328 0.02357 4.86169 R7 2.06463 -0.01158 0.00000 -0.01121 -0.01135 2.05328 R8 2.81225 -0.00425 0.00000 -0.00558 -0.00551 2.80673 R9 4.10177 -0.00455 0.00000 0.07914 0.07865 4.18043 R10 4.97979 0.00004 0.00000 0.05876 0.05871 5.03850 R11 4.83851 -0.00292 0.00000 0.06302 0.06294 4.90145 R12 2.66371 0.01925 0.00000 0.01480 0.01472 2.67843 R13 2.66388 0.01922 0.00000 0.01086 0.01086 2.67474 R14 5.21179 -0.00224 0.00000 0.11055 0.11021 5.32200 R15 5.21137 -0.00225 0.00000 -0.13220 -0.13267 5.07870 R16 4.57887 -0.00138 0.00000 0.02496 0.02522 4.60409 R17 4.99547 0.00410 0.00000 0.05313 0.05326 5.04873 R18 4.57944 -0.00141 0.00000 0.03965 0.03919 4.61863 R19 4.99550 0.00410 0.00000 -0.00568 -0.00542 4.99008 R20 2.30651 -0.00241 0.00000 -0.00343 -0.00348 2.30303 R21 4.56509 0.00219 0.00000 0.01938 0.01982 4.58492 R22 2.30649 -0.00242 0.00000 -0.00386 -0.00417 2.30232 R23 4.56641 0.00218 0.00000 0.00717 0.00702 4.57342 R24 5.08732 -0.00042 0.00000 -0.08602 -0.08589 5.00144 R25 5.08996 -0.00042 0.00000 0.06961 0.07028 5.16024 R26 2.63510 0.00889 0.00000 -0.00515 -0.00525 2.62985 R27 2.08297 -0.00869 0.00000 -0.00957 -0.00972 2.07325 R28 2.81523 0.01620 0.00000 0.01642 0.01616 2.83139 R29 2.63507 0.00889 0.00000 -0.00754 -0.00762 2.62745 R30 2.08294 -0.00868 0.00000 -0.00983 -0.00979 2.07315 R31 2.81531 0.01617 0.00000 0.01343 0.01348 2.82879 R32 2.63955 -0.00480 0.00000 0.00527 0.00533 2.64488 R33 2.07772 -0.00968 0.00000 -0.00839 -0.00839 2.06933 R34 2.07774 -0.00968 0.00000 -0.00838 -0.00838 2.06936 R35 2.12814 -0.01585 0.00000 -0.01669 -0.01669 2.11145 R36 2.12408 -0.01829 0.00000 -0.01929 -0.01920 2.10488 R37 2.87634 0.02307 0.00000 0.02304 0.02340 2.89974 R38 2.12814 -0.01586 0.00000 -0.01751 -0.01751 2.11063 R39 2.12408 -0.01829 0.00000 -0.01997 -0.01983 2.10425 A1 2.19882 -0.00464 0.00000 0.00261 0.00251 2.20133 A2 1.86719 0.00793 0.00000 0.00867 0.00844 1.87563 A3 2.10160 -0.00362 0.00000 -0.00028 -0.00022 2.10138 A4 2.19905 -0.00464 0.00000 0.00408 0.00385 2.20290 A5 1.86735 0.00791 0.00000 0.00613 0.00618 1.87352 A6 2.10160 -0.00359 0.00000 0.00387 0.00371 2.10532 A7 1.88355 0.00916 0.00000 0.00233 0.00211 1.88565 A8 1.90327 -0.01252 0.00000 -0.00804 -0.00802 1.89525 A9 2.35346 -0.01571 0.00000 -0.01625 -0.01627 2.33719 A10 2.02645 0.02823 0.00000 0.02430 0.02427 2.05073 A11 1.90328 -0.01252 0.00000 -0.00928 -0.00914 1.89414 A12 2.35354 -0.01572 0.00000 -0.01786 -0.01789 2.33565 A13 2.02636 0.02825 0.00000 0.02716 0.02701 2.05338 A14 2.10274 -0.00147 0.00000 0.00009 -0.00005 2.10269 A15 2.08918 -0.00019 0.00000 0.00458 0.00470 2.09388 A16 2.02191 0.00037 0.00000 0.00104 0.00101 2.02292 A17 2.10287 -0.00148 0.00000 -0.00048 -0.00052 2.10235 A18 2.08918 -0.00017 0.00000 0.00323 0.00319 2.09237 A19 2.02196 0.00036 0.00000 0.00324 0.00322 2.02518 A20 2.06143 0.00294 0.00000 0.00445 0.00448 2.06591 A21 2.10793 -0.00159 0.00000 -0.00339 -0.00350 2.10443 A22 2.10127 -0.00162 0.00000 -0.00433 -0.00443 2.09684 A23 2.06150 0.00294 0.00000 0.00540 0.00531 2.06681 A24 2.10777 -0.00157 0.00000 -0.00226 -0.00227 2.10550 A25 2.10131 -0.00163 0.00000 -0.00505 -0.00503 2.09629 A26 1.87302 0.00005 0.00000 -0.00326 -0.00326 1.86976 A27 1.92414 -0.00036 0.00000 -0.00052 -0.00074 1.92340 A28 1.98125 -0.00364 0.00000 -0.00394 -0.00390 1.97735 A29 1.85501 -0.00222 0.00000 -0.00043 -0.00040 1.85461 A30 1.90517 0.00133 0.00000 -0.00042 -0.00051 1.90466 A31 1.92030 0.00480 0.00000 0.00845 0.00866 1.92896 A32 1.98120 -0.00363 0.00000 -0.00101 -0.00134 1.97986 A33 1.87296 0.00005 0.00000 -0.00432 -0.00416 1.86880 A34 1.92422 -0.00036 0.00000 0.00309 0.00286 1.92708 A35 1.90518 0.00133 0.00000 -0.00136 -0.00133 1.90384 A36 1.92028 0.00480 0.00000 0.00463 0.00509 1.92537 A37 1.85506 -0.00223 0.00000 -0.00137 -0.00148 1.85358 D1 -0.00043 0.00000 0.00000 0.01171 0.01160 0.01117 D2 2.63835 -0.00107 0.00000 0.04128 0.04147 2.67982 D3 -2.63842 0.00107 0.00000 -0.01057 -0.01080 -2.64922 D4 0.00036 0.00000 0.00000 0.01900 0.01907 0.01943 D5 -0.01020 -0.00115 0.00000 -0.02199 -0.02178 -0.03198 D6 3.12854 0.00065 0.00000 -0.01142 -0.01117 3.11737 D7 -2.68188 0.00047 0.00000 -0.04358 -0.04339 -2.72528 D8 0.45686 0.00228 0.00000 -0.03301 -0.03278 0.42408 D9 0.00959 0.00116 0.00000 -0.01013 -0.01018 -0.00058 D10 -3.12910 -0.00065 0.00000 -0.01936 -0.01942 3.13466 D11 2.68209 -0.00047 0.00000 0.01748 0.01767 2.69976 D12 -0.45660 -0.00228 0.00000 0.00824 0.00843 -0.44818 D13 -0.01598 -0.00195 0.00000 -0.00370 -0.00354 -0.01951 D14 3.12333 -0.00058 0.00000 0.00352 0.00391 3.12723 D15 0.01620 0.00194 0.00000 0.01557 0.01526 0.03146 D16 -3.12314 0.00058 0.00000 0.00729 0.00668 -3.11646 D17 2.94935 0.00077 0.00000 -0.00732 -0.00729 2.94206 D18 -0.02329 0.00270 0.00000 0.01487 0.01478 -0.00852 D19 -0.59981 -0.00275 0.00000 0.00894 0.00919 -0.59063 D20 2.71073 -0.00081 0.00000 0.03113 0.03125 2.74198 D21 0.57398 0.00056 0.00000 -0.02967 -0.02981 0.54417 D22 -1.53260 0.00112 0.00000 -0.02436 -0.02446 -1.55705 D23 2.73740 0.00392 0.00000 -0.02194 -0.02187 2.71553 D24 -2.95695 -0.00321 0.00000 -0.01441 -0.01435 -2.97131 D25 1.21966 -0.00265 0.00000 -0.00910 -0.00900 1.21065 D26 -0.79353 0.00015 0.00000 -0.00668 -0.00641 -0.79994 D27 -2.94915 -0.00077 0.00000 0.00545 0.00538 -2.94377 D28 0.02312 -0.00270 0.00000 -0.00778 -0.00782 0.01531 D29 0.59948 0.00276 0.00000 -0.01211 -0.01225 0.58722 D30 -2.71143 0.00083 0.00000 -0.02534 -0.02545 -2.73688 D31 1.53297 -0.00112 0.00000 -0.01021 -0.01009 1.52288 D32 -2.73709 -0.00392 0.00000 -0.01280 -0.01276 -2.74985 D33 -0.57367 -0.00057 0.00000 -0.00499 -0.00481 -0.57849 D34 -1.21980 0.00266 0.00000 -0.02613 -0.02613 -1.24593 D35 0.79332 -0.00014 0.00000 -0.02872 -0.02879 0.76453 D36 2.95674 0.00321 0.00000 -0.02091 -0.02085 2.93589 D37 0.00015 0.00000 0.00000 0.01159 0.01150 0.01165 D38 -2.97278 0.00191 0.00000 0.02450 0.02436 -2.94842 D39 2.97346 -0.00192 0.00000 -0.01042 -0.01037 2.96309 D40 0.00053 -0.00001 0.00000 0.00248 0.00248 0.00301 D41 -0.00013 0.00000 0.00000 0.02460 0.02452 0.02438 D42 2.08819 -0.00136 0.00000 0.01751 0.01746 2.10565 D43 -2.16569 -0.00056 0.00000 0.01770 0.01779 -2.14790 D44 -2.08856 0.00136 0.00000 0.03157 0.03151 -2.05705 D45 -0.00024 0.00000 0.00000 0.02448 0.02446 0.02422 D46 2.02906 0.00080 0.00000 0.02467 0.02479 2.05385 D47 2.16537 0.00056 0.00000 0.02754 0.02735 2.19273 D48 -2.02949 -0.00081 0.00000 0.02045 0.02030 -2.00919 D49 -0.00019 0.00000 0.00000 0.02064 0.02063 0.02044 Item Value Threshold Converged? Maximum Force 0.028248 0.000450 NO RMS Force 0.007422 0.000300 NO Maximum Displacement 0.133856 0.001800 NO RMS Displacement 0.033204 0.001200 NO Predicted change in Energy=-4.147870D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.300691 -0.700166 -1.124238 2 6 0 -0.316271 0.702968 -1.103023 3 8 0 -2.066829 -0.042464 0.288740 4 1 0 0.037328 1.360915 -1.892114 5 1 0 0.076616 -1.324745 -1.929845 6 6 0 -1.429068 1.120008 -0.212095 7 6 0 -1.420442 -1.171623 -0.268551 8 8 0 -1.863305 2.199933 0.149086 9 8 0 -1.850507 -2.272497 0.027194 10 6 0 1.363314 -1.354180 0.147903 11 6 0 1.395144 1.368159 0.130811 12 6 0 2.302641 -0.708103 -0.650191 13 6 0 2.313565 0.691398 -0.663970 14 1 0 1.245700 2.448382 0.011089 15 1 0 1.196141 -2.433816 0.047394 16 6 0 0.977943 0.789019 1.446616 17 1 0 1.715337 1.139873 2.209227 18 1 0 -0.009319 1.203438 1.753600 19 6 0 0.942052 -0.745030 1.450362 20 1 0 1.643572 -1.124774 2.232107 21 1 0 -0.070509 -1.107347 1.739106 22 1 0 2.892040 -1.269792 -1.382470 23 1 0 2.909515 1.228776 -1.409101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403381 0.000000 3 O 2.355488 2.357357 0.000000 4 H 2.225296 1.086549 3.339622 0.000000 5 H 1.086951 2.224773 3.340766 2.686213 0.000000 6 C 2.327718 1.485258 1.417363 2.242948 3.345828 7 C 1.486040 2.330157 1.415412 3.342873 2.241545 8 O 3.531811 2.490381 2.255942 2.912534 4.528643 9 O 2.489970 3.533365 2.255714 4.522095 2.905518 10 C 2.194308 2.935589 3.675094 3.645771 2.444074 11 C 2.954483 2.212186 3.741665 2.436379 3.638207 12 C 2.646152 3.009132 4.518511 3.309811 2.640635 13 C 2.997103 2.666259 4.542473 2.671674 3.266682 14 H 3.686956 2.593736 4.153824 2.502984 4.401190 15 H 2.572697 3.667461 4.052627 4.416392 2.528408 16 C 3.234480 2.860604 3.361946 3.515528 4.084223 17 H 4.308375 3.910156 4.403518 4.436842 5.088386 18 H 3.462738 2.916331 2.816280 3.649411 4.468429 19 C 2.859193 3.193721 3.300959 4.052860 3.537068 20 H 3.901987 4.278402 4.326101 5.076206 4.451650 21 H 2.901296 3.378659 2.687532 4.392004 3.678329 22 H 3.253412 3.776656 5.374910 3.915321 2.868668 23 H 3.755979 3.282659 5.409502 2.915513 3.849281 6 7 8 9 10 6 C 0.000000 7 C 2.292343 0.000000 8 O 1.218709 3.426068 0.000000 9 O 3.426947 1.218337 4.474109 0.000000 10 C 3.748147 2.820649 4.800291 3.344626 0.000000 11 C 2.855755 3.812808 3.362986 4.878459 2.722578 12 C 4.178465 3.771187 5.143017 4.489412 1.391656 13 C 3.794100 4.191660 4.514752 5.157701 2.397186 14 H 2.994791 4.504548 3.121968 5.645659 3.806840 15 H 4.425915 2.922235 5.553575 3.050983 1.097116 16 C 2.941866 3.540927 3.427383 4.403155 2.535442 17 H 3.968687 4.616872 4.263167 5.396368 3.254731 18 H 2.426233 3.423635 2.646646 4.295646 3.317196 19 C 3.444466 2.952630 4.270382 3.486682 1.498307 20 H 4.522642 3.955208 5.262210 4.288065 2.115438 21 H 3.257910 2.420152 4.084163 2.730679 2.156085 22 H 5.074731 4.455104 6.082595 5.048200 2.164755 23 H 4.501994 5.080482 5.113796 6.081091 3.389197 11 12 13 14 15 11 C 0.000000 12 C 2.396743 0.000000 13 C 1.390388 1.399611 0.000000 14 H 1.097064 3.393790 2.164032 0.000000 15 H 3.808093 2.165422 3.394354 4.882585 0.000000 16 C 1.496930 2.897032 2.499597 2.210411 3.520242 17 H 2.115290 3.454883 2.968884 2.600878 4.208841 18 H 2.152462 3.844133 3.391551 2.482197 4.194507 19 C 2.532208 2.502976 2.900823 3.515906 2.210176 20 H 3.269844 2.985905 3.483481 4.225952 2.585877 21 H 3.295888 3.391162 3.833284 4.166732 2.495158 22 H 3.389616 1.095042 2.167289 4.298519 2.505102 23 H 2.164272 2.166965 1.095058 2.504528 4.297861 16 17 18 19 20 16 C 0.000000 17 H 1.117329 0.000000 18 H 1.113853 1.784957 0.000000 19 C 1.534474 2.174099 2.189426 0.000000 20 H 2.173169 2.265900 2.895097 1.116898 0.000000 21 H 2.186552 2.908652 2.311640 1.113520 1.783656 22 H 3.988257 4.482344 4.936566 3.478903 3.826862 23 H 3.475553 3.811334 4.303825 3.992912 4.516659 21 22 23 21 H 0.000000 22 H 4.306660 0.000000 23 H 4.924350 2.498771 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 -0.333440 -0.717481 -1.099507 2 6 0 -0.300883 0.685285 -1.125322 3 8 0 -2.069176 0.047366 0.297115 4 1 0 0.071207 1.303963 -1.937342 5 1 0 0.018366 -1.381221 -1.885092 6 6 0 -1.394430 1.169853 -0.244788 7 6 0 -1.464519 -1.121328 -0.224359 8 8 0 -1.789698 2.275526 0.081557 9 8 0 -1.930577 -2.196276 0.109738 10 6 0 1.313340 -1.385441 0.187713 11 6 0 1.438246 1.332104 0.079178 12 6 0 2.270358 -0.799050 -0.635068 13 6 0 2.329109 0.598006 -0.695832 14 1 0 1.325285 2.412223 -0.076165 15 1 0 1.108827 -2.461448 0.124099 16 6 0 1.007838 0.811922 1.415203 17 1 0 1.760489 1.162502 2.162888 18 1 0 0.036835 1.270051 1.711750 19 6 0 0.919480 -0.719006 1.470547 20 1 0 1.611365 -1.096312 2.261999 21 1 0 -0.103481 -1.036459 1.775017 22 1 0 2.836636 -1.404813 -1.350259 23 1 0 2.939491 1.089393 -1.460766 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2060593 0.8839880 0.6753901 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 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 819.4917095326 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 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= 402 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= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -609.311505681 A.U. after 14 cycles Convg = 0.4983D-08 -V/T = 2.0081 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 0.006857541 -0.011123704 0.002341996 2 6 0.007031764 0.011154277 0.002758125 3 8 0.008995297 0.000167344 0.001336877 4 1 -0.006670591 -0.004807617 0.003451339 5 1 -0.006935998 0.004710358 0.003602775 6 6 -0.013819350 0.014656003 0.002403637 7 6 -0.013532702 -0.015058256 0.001565843 8 8 0.010805668 0.004739884 -0.006863320 9 8 0.010771715 -0.004572698 -0.007044864 10 6 -0.013112204 -0.009641505 -0.015185427 11 6 -0.013288423 0.009511077 -0.015339316 12 6 0.015645847 0.002791798 -0.002317068 13 6 0.015764315 -0.003169677 -0.002349404 14 1 0.003271441 -0.006631264 0.001256907 15 1 0.003368056 0.006543660 0.001121997 16 6 -0.006780278 0.017407244 0.021619986 17 1 -0.007503132 -0.002414996 -0.007818843 18 1 0.012286880 -0.002335450 -0.002381844 19 6 -0.008112056 -0.016609517 0.021343978 20 1 -0.007184451 0.002714387 -0.007954633 21 1 0.012290781 0.001824691 -0.002117004 22 1 -0.005053838 0.003601788 0.003243854 23 1 -0.005096285 -0.003457827 0.003324408 ------------------------------------------------------------------- Cartesian Forces: Max 0.021619986 RMS 0.009096694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019961931 RMS 0.005249752 Search for a saddle point. Step number 2 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.02262 -0.00075 0.00162 0.00286 0.00331 Eigenvalues --- 0.00585 0.00939 0.01128 0.01289 0.01438 Eigenvalues --- 0.01809 0.01903 0.01975 0.02159 0.02494 Eigenvalues --- 0.03422 0.03784 0.04254 0.04671 0.05176 Eigenvalues --- 0.05216 0.07503 0.07549 0.08070 0.08597 Eigenvalues --- 0.08894 0.09068 0.09836 0.10729 0.11080 Eigenvalues --- 0.11671 0.12544 0.12639 0.12927 0.16019 Eigenvalues --- 0.19009 0.19728 0.20200 0.20576 0.21707 Eigenvalues --- 0.23970 0.26277 0.26278 0.26570 0.27396 Eigenvalues --- 0.27778 0.27996 0.28495 0.29373 0.30104 Eigenvalues --- 0.31255 0.32011 0.32464 0.33087 0.33092 Eigenvalues --- 0.33912 0.34151 0.36745 0.42707 0.43575 Eigenvalues --- 0.46528 0.78370 0.788231000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R9 R6 R11 D3 1 0.41059 0.40644 0.25057 0.24726 -0.18292 D2 R18 R16 D12 D20 1 0.17957 0.16761 0.16517 0.15821 0.15594 RFO step: Lambda0=3.737598419D-03 Lambda=-1.18589158D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.332 Iteration 1 RMS(Cart)= 0.03408899 RMS(Int)= 0.00080738 Iteration 2 RMS(Cart)= 0.00066849 RMS(Int)= 0.00017592 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00017592 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65201 0.00395 0.00000 -0.01081 -0.01094 2.64107 R2 2.05404 -0.00799 0.00000 -0.00758 -0.00745 2.04659 R3 2.80821 -0.00297 0.00000 -0.00321 -0.00317 2.80504 R4 4.14664 -0.00343 0.00000 0.04084 0.04058 4.18722 R5 5.00050 0.00029 0.00000 0.02191 0.02207 5.02258 R6 4.86169 -0.00195 0.00000 0.02363 0.02391 4.88560 R7 2.05328 -0.00800 0.00000 -0.00798 -0.00808 2.04520 R8 2.80673 -0.00288 0.00000 -0.00384 -0.00381 2.80292 R9 4.18043 -0.00348 0.00000 0.07059 0.07010 4.25053 R10 5.03850 0.00033 0.00000 0.06129 0.06122 5.09971 R11 4.90145 -0.00211 0.00000 0.06210 0.06206 4.96351 R12 2.67843 0.01359 0.00000 0.01193 0.01185 2.69027 R13 2.67474 0.01368 0.00000 0.00867 0.00868 2.68342 R14 5.32200 -0.00193 0.00000 0.10955 0.10925 5.43125 R15 5.07870 -0.00212 0.00000 -0.14320 -0.14369 4.93501 R16 4.60409 -0.00071 0.00000 0.02353 0.02371 4.62780 R17 5.04873 0.00344 0.00000 0.06396 0.06408 5.11281 R18 4.61863 -0.00107 0.00000 0.04434 0.04390 4.66253 R19 4.99008 0.00339 0.00000 0.00133 0.00166 4.99174 R20 2.30303 -0.00158 0.00000 -0.00247 -0.00255 2.30047 R21 4.58492 0.00160 0.00000 0.01635 0.01670 4.60162 R22 2.30232 -0.00149 0.00000 -0.00297 -0.00324 2.29909 R23 4.57342 0.00147 0.00000 0.00978 0.00974 4.58316 R24 5.00144 -0.00025 0.00000 -0.08611 -0.08589 4.91555 R25 5.16024 0.00022 0.00000 0.08305 0.08359 5.24383 R26 2.62985 0.00645 0.00000 -0.00444 -0.00455 2.62530 R27 2.07325 -0.00601 0.00000 -0.00702 -0.00717 2.06608 R28 2.83139 0.01147 0.00000 0.01294 0.01270 2.84409 R29 2.62745 0.00646 0.00000 -0.00663 -0.00668 2.62077 R30 2.07315 -0.00599 0.00000 -0.00714 -0.00712 2.06603 R31 2.82879 0.01159 0.00000 0.01024 0.01025 2.83904 R32 2.64488 -0.00341 0.00000 0.00569 0.00576 2.65064 R33 2.06933 -0.00674 0.00000 -0.00614 -0.00614 2.06319 R34 2.06936 -0.00674 0.00000 -0.00610 -0.00610 2.06326 R35 2.11145 -0.01105 0.00000 -0.01207 -0.01207 2.09938 R36 2.10488 -0.01277 0.00000 -0.01394 -0.01380 2.09108 R37 2.89974 0.01633 0.00000 0.01814 0.01848 2.91821 R38 2.11063 -0.01100 0.00000 -0.01262 -0.01262 2.09801 R39 2.10425 -0.01261 0.00000 -0.01445 -0.01438 2.08987 A1 2.20133 -0.00324 0.00000 0.00278 0.00269 2.20402 A2 1.87563 0.00561 0.00000 0.00744 0.00721 1.88283 A3 2.10138 -0.00263 0.00000 -0.00110 -0.00097 2.10041 A4 2.20290 -0.00326 0.00000 0.00374 0.00359 2.20648 A5 1.87352 0.00553 0.00000 0.00409 0.00416 1.87768 A6 2.10532 -0.00255 0.00000 0.00270 0.00260 2.10792 A7 1.88565 0.00635 0.00000 0.00120 0.00100 1.88665 A8 1.89525 -0.00875 0.00000 -0.00589 -0.00588 1.88937 A9 2.33719 -0.01116 0.00000 -0.01247 -0.01249 2.32470 A10 2.05073 0.01990 0.00000 0.01832 0.01831 2.06903 A11 1.89414 -0.00879 0.00000 -0.00757 -0.00746 1.88667 A12 2.33565 -0.01118 0.00000 -0.01394 -0.01394 2.32172 A13 2.05338 0.01996 0.00000 0.02146 0.02131 2.07468 A14 2.10269 -0.00113 0.00000 -0.00016 -0.00027 2.10241 A15 2.09388 -0.00009 0.00000 0.00339 0.00354 2.09742 A16 2.02292 0.00025 0.00000 0.00047 0.00045 2.02337 A17 2.10235 -0.00107 0.00000 -0.00103 -0.00104 2.10131 A18 2.09237 -0.00017 0.00000 0.00195 0.00196 2.09433 A19 2.02518 0.00023 0.00000 0.00216 0.00215 2.02733 A20 2.06591 0.00199 0.00000 0.00299 0.00303 2.06893 A21 2.10443 -0.00113 0.00000 -0.00298 -0.00309 2.10135 A22 2.09684 -0.00110 0.00000 -0.00354 -0.00364 2.09319 A23 2.06681 0.00202 0.00000 0.00397 0.00387 2.07068 A24 2.10550 -0.00114 0.00000 -0.00191 -0.00192 2.10358 A25 2.09629 -0.00112 0.00000 -0.00420 -0.00418 2.09211 A26 1.86976 0.00001 0.00000 -0.00280 -0.00281 1.86695 A27 1.92340 -0.00025 0.00000 -0.00059 -0.00079 1.92261 A28 1.97735 -0.00260 0.00000 -0.00387 -0.00385 1.97349 A29 1.85461 -0.00156 0.00000 0.00088 0.00093 1.85553 A30 1.90466 0.00089 0.00000 -0.00089 -0.00099 1.90367 A31 1.92896 0.00346 0.00000 0.00721 0.00743 1.93638 A32 1.97986 -0.00259 0.00000 -0.00055 -0.00084 1.97902 A33 1.86880 -0.00001 0.00000 -0.00456 -0.00440 1.86440 A34 1.92708 -0.00034 0.00000 0.00354 0.00330 1.93038 A35 1.90384 0.00089 0.00000 -0.00174 -0.00173 1.90211 A36 1.92537 0.00354 0.00000 0.00351 0.00395 1.92932 A37 1.85358 -0.00154 0.00000 -0.00055 -0.00066 1.85292 D1 0.01117 -0.00004 0.00000 0.01336 0.01328 0.02446 D2 2.67982 -0.00092 0.00000 0.03698 0.03719 2.71701 D3 -2.64922 0.00082 0.00000 -0.00598 -0.00618 -2.65541 D4 0.01943 -0.00006 0.00000 0.01764 0.01772 0.03715 D5 -0.03198 -0.00073 0.00000 -0.02206 -0.02191 -0.05389 D6 3.11737 0.00070 0.00000 -0.01273 -0.01255 3.10483 D7 -2.72528 0.00045 0.00000 -0.04116 -0.04101 -2.76629 D8 0.42408 0.00188 0.00000 -0.03183 -0.03165 0.39243 D9 -0.00058 0.00115 0.00000 -0.00728 -0.00739 -0.00797 D10 3.13466 -0.00044 0.00000 -0.01515 -0.01529 3.11938 D11 2.69976 -0.00008 0.00000 0.01505 0.01518 2.71495 D12 -0.44818 -0.00167 0.00000 0.00719 0.00729 -0.44089 D13 -0.01951 -0.00168 0.00000 -0.00661 -0.00641 -0.02592 D14 3.12723 -0.00028 0.00000 -0.00011 0.00026 3.12749 D15 0.03146 0.00151 0.00000 0.01728 0.01699 0.04845 D16 -3.11646 0.00022 0.00000 0.00953 0.00902 -3.10744 D17 2.94206 0.00066 0.00000 -0.00445 -0.00442 2.93764 D18 -0.00852 0.00223 0.00000 0.01679 0.01668 0.00817 D19 -0.59063 -0.00214 0.00000 0.00656 0.00681 -0.58382 D20 2.74198 -0.00057 0.00000 0.02780 0.02791 2.76990 D21 0.54417 0.00061 0.00000 -0.02595 -0.02607 0.51810 D22 -1.55705 0.00109 0.00000 -0.02032 -0.02043 -1.57748 D23 2.71553 0.00309 0.00000 -0.01895 -0.01889 2.69664 D24 -2.97131 -0.00237 0.00000 -0.01559 -0.01553 -2.98684 D25 1.21065 -0.00189 0.00000 -0.00997 -0.00988 1.20077 D26 -0.79994 0.00012 0.00000 -0.00860 -0.00835 -0.80829 D27 -2.94377 -0.00075 0.00000 0.00179 0.00177 -2.94200 D28 0.01531 -0.00231 0.00000 -0.01195 -0.01197 0.00334 D29 0.58722 0.00218 0.00000 -0.00775 -0.00788 0.57934 D30 -2.73688 0.00062 0.00000 -0.02150 -0.02162 -2.75850 D31 1.52288 -0.00116 0.00000 -0.01435 -0.01423 1.50865 D32 -2.74985 -0.00312 0.00000 -0.01515 -0.01508 -2.76493 D33 -0.57849 -0.00068 0.00000 -0.00897 -0.00877 -0.58726 D34 -1.24593 0.00192 0.00000 -0.02279 -0.02279 -1.26872 D35 0.76453 -0.00004 0.00000 -0.02359 -0.02365 0.74088 D36 2.93589 0.00240 0.00000 -0.01741 -0.01734 2.91855 D37 0.01165 0.00000 0.00000 0.01041 0.01030 0.02195 D38 -2.94842 0.00155 0.00000 0.02385 0.02371 -2.92471 D39 2.96309 -0.00157 0.00000 -0.01067 -0.01065 2.95244 D40 0.00301 -0.00001 0.00000 0.00276 0.00276 0.00578 D41 0.02438 0.00001 0.00000 0.02432 0.02422 0.04860 D42 2.10565 -0.00105 0.00000 0.01701 0.01695 2.12260 D43 -2.14790 -0.00037 0.00000 0.01732 0.01739 -2.13051 D44 -2.05705 0.00105 0.00000 0.03094 0.03088 -2.02617 D45 0.02422 0.00000 0.00000 0.02363 0.02361 0.04782 D46 2.05385 0.00067 0.00000 0.02394 0.02404 2.07789 D47 2.19273 0.00043 0.00000 0.02625 0.02605 2.21878 D48 -2.00919 -0.00063 0.00000 0.01894 0.01878 -1.99041 D49 0.02044 0.00005 0.00000 0.01925 0.01922 0.03966 Item Value Threshold Converged? Maximum Force 0.019962 0.000450 NO RMS Force 0.005250 0.000300 NO Maximum Displacement 0.137687 0.001800 NO RMS Displacement 0.034183 0.001200 NO Predicted change in Energy=-2.345072D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.307939 -0.693916 -1.148679 2 6 0 -0.339640 0.702567 -1.102874 3 8 0 -2.054633 -0.089106 0.304798 4 1 0 0.005283 1.378789 -1.874282 5 1 0 0.086327 -1.299890 -1.955068 6 6 0 -1.434500 1.095969 -0.182806 7 6 0 -1.414222 -1.202928 -0.299926 8 8 0 -1.850505 2.172200 0.205298 9 8 0 -1.818044 -2.322060 -0.045667 10 6 0 1.354176 -1.351137 0.160948 11 6 0 1.419032 1.379172 0.125355 12 6 0 2.299887 -0.718421 -0.636117 13 6 0 2.322977 0.683775 -0.663735 14 1 0 1.281560 2.455511 -0.008428 15 1 0 1.178613 -2.426034 0.065390 16 6 0 0.991129 0.816565 1.451043 17 1 0 1.740326 1.148529 2.201174 18 1 0 0.025163 1.259595 1.759404 19 6 0 0.918565 -0.725960 1.458833 20 1 0 1.596916 -1.115438 2.246698 21 1 0 -0.097843 -1.065250 1.732388 22 1 0 2.872137 -1.287269 -1.371610 23 1 0 2.909204 1.203068 -1.424499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397594 0.000000 3 O 2.351453 2.355735 0.000000 4 H 2.218269 1.082275 3.338616 0.000000 5 H 1.083011 2.217548 3.340165 2.681123 0.000000 6 C 2.325025 1.483242 1.423632 2.239207 3.345739 7 C 1.484365 2.330315 1.420006 3.340488 2.236190 8 O 3.525250 2.480695 2.272680 2.897948 4.524811 9 O 2.479497 3.528702 2.272639 4.512720 2.883967 10 C 2.215781 2.946855 3.637773 3.662535 2.467304 11 C 2.983837 2.249282 3.775499 2.448925 3.644398 12 C 2.657833 3.033838 4.499245 3.346125 2.641513 13 C 3.009140 2.698653 4.549601 2.705582 3.256543 14 H 3.707502 2.626578 4.207537 2.503921 4.395569 15 H 2.585349 3.668525 3.996552 4.428963 2.558034 16 C 3.275314 2.882088 3.377985 3.513655 4.110917 17 H 4.337223 3.929615 4.419241 4.435395 5.099491 18 H 3.519106 2.938706 2.874095 3.635694 4.511319 19 C 2.881745 3.191569 3.252274 4.046443 3.560440 20 H 3.915959 4.274929 4.261237 5.073158 4.468863 21 H 2.912486 3.349978 2.611493 4.357984 3.699500 22 H 3.242630 3.787767 5.340319 3.947074 2.846282 23 H 3.744948 3.302867 5.412934 2.943797 3.809847 6 7 8 9 10 6 C 0.000000 7 C 2.301969 0.000000 8 O 1.217357 3.440507 0.000000 9 O 3.442215 1.216625 4.501380 0.000000 10 C 3.726017 2.810409 4.762967 3.323908 0.000000 11 C 2.884061 3.856869 3.365287 4.920064 2.731311 12 C 4.176499 3.760636 5.127322 4.458435 1.389248 13 C 3.810489 4.202222 4.515372 5.154135 2.399904 14 H 3.042325 4.553723 3.152106 5.695096 3.811105 15 H 4.392547 2.890024 5.508075 3.000516 1.093324 16 C 2.937891 3.595825 3.385928 4.470186 2.548545 17 H 3.970597 4.662191 4.233851 5.454840 3.249609 18 H 2.435070 3.518052 2.601197 4.414062 3.337253 19 C 3.398723 2.960174 4.199813 3.507148 1.505028 20 H 4.470156 3.944604 5.182721 4.286354 2.113015 21 H 3.182057 2.425306 3.985589 2.774913 2.158591 22 H 5.063615 4.419106 6.062831 4.982642 2.158013 23 H 4.518964 5.074002 5.123503 6.055954 3.384629 11 12 13 14 15 11 C 0.000000 12 C 2.399092 0.000000 13 C 1.386851 1.402658 0.000000 14 H 1.093299 3.391876 2.157087 0.000000 15 H 3.813265 2.159933 3.392949 4.883188 0.000000 16 C 1.502356 2.902631 2.502746 2.213718 3.531237 17 H 2.113161 3.442212 2.960267 2.607874 4.201737 18 H 2.151112 3.850381 3.388675 2.476686 4.217106 19 C 2.541694 2.509367 2.909471 3.522268 2.213495 20 H 3.279453 2.993729 3.497849 4.235176 2.578903 21 H 3.295249 3.388099 3.828950 4.162805 2.501990 22 H 3.385606 1.091792 2.165104 4.289126 2.495953 23 H 2.157238 2.164470 1.091829 2.494614 4.287784 16 17 18 19 20 16 C 0.000000 17 H 1.110942 0.000000 18 H 1.106549 1.774621 0.000000 19 C 1.544251 2.177170 2.197939 0.000000 20 H 2.175473 2.268961 2.889402 1.110218 0.000000 21 H 2.192315 2.915381 2.328254 1.105909 1.771791 22 H 3.991451 4.469775 4.939132 3.484670 3.840296 23 H 3.478094 3.809823 4.296292 3.999674 4.535995 21 22 23 21 H 0.000000 22 H 4.301730 0.000000 23 H 4.914624 2.491174 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 -0.373877 -0.727539 -1.098704 2 6 0 -0.305772 0.667508 -1.148449 3 8 0 -2.058365 0.098101 0.319094 4 1 0 0.078519 1.263342 -1.966141 5 1 0 -0.031863 -1.413551 -1.863771 6 6 0 -1.360532 1.199872 -0.251745 7 6 0 -1.504897 -1.097209 -0.211305 8 8 0 -1.695038 2.326995 0.063942 9 8 0 -1.984650 -2.164695 0.121090 10 6 0 1.250487 -1.411625 0.244111 11 6 0 1.508885 1.298294 0.021337 12 6 0 2.230664 -0.903846 -0.599349 13 6 0 2.353082 0.487975 -0.723022 14 1 0 1.446919 2.370137 -0.185099 15 1 0 0.998007 -2.475193 0.223291 16 6 0 1.055512 0.859106 1.384657 17 1 0 1.833964 1.186747 2.106362 18 1 0 0.126650 1.390083 1.667024 19 6 0 0.873573 -0.670164 1.498416 20 1 0 1.530463 -1.052807 2.307529 21 1 0 -0.161560 -0.916440 1.799883 22 1 0 2.753560 -1.560843 -1.297163 23 1 0 2.967008 0.911090 -1.520617 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1962923 0.8857453 0.6750614 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 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 818.5438135767 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 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= 402 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= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -609.313846305 A.U. after 14 cycles Convg = 0.4001D-08 -V/T = 2.0081 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 0.004830314 -0.007920932 0.001743219 2 6 0.004994481 0.007903457 0.002370568 3 8 0.006616985 0.000145891 0.001488941 4 1 -0.004911184 -0.003075950 0.001895383 5 1 -0.005357124 0.003052653 0.002064769 6 6 -0.009842367 0.010052733 0.001734148 7 6 -0.009155528 -0.010407554 0.000675604 8 8 0.007278866 0.003567601 -0.004811486 9 8 0.007110075 -0.003468977 -0.005085094 10 6 -0.009690470 -0.006261618 -0.011019422 11 6 -0.010123492 0.006336806 -0.011048284 12 6 0.011802514 0.002003565 -0.000953213 13 6 0.011965943 -0.002589244 -0.001269855 14 1 0.002472642 -0.004348821 0.001089091 15 1 0.002548352 0.004189984 0.000918139 16 6 -0.004158242 0.012003578 0.014966644 17 1 -0.005010155 -0.001586621 -0.005298049 18 1 0.008186381 -0.001910989 -0.001612525 19 6 -0.006040253 -0.011174577 0.014660959 20 1 -0.004577704 0.001988217 -0.005375844 21 1 0.008099246 0.001316855 -0.001413636 22 1 -0.003464966 0.002482434 0.002095802 23 1 -0.003574314 -0.002298493 0.002184137 ------------------------------------------------------------------- Cartesian Forces: Max 0.014966644 RMS 0.006374421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013776168 RMS 0.003627875 Search for a saddle point. Step number 3 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.02212 -0.00064 0.00163 0.00286 0.00335 Eigenvalues --- 0.00584 0.00939 0.01116 0.01291 0.01438 Eigenvalues --- 0.01809 0.01900 0.01974 0.02168 0.02493 Eigenvalues --- 0.03427 0.03783 0.04253 0.04669 0.05171 Eigenvalues --- 0.05214 0.07498 0.07545 0.08060 0.08592 Eigenvalues --- 0.08890 0.09062 0.09831 0.10721 0.11076 Eigenvalues --- 0.11668 0.12539 0.12630 0.12912 0.16014 Eigenvalues --- 0.19004 0.19723 0.20186 0.20548 0.21694 Eigenvalues --- 0.23964 0.26258 0.26265 0.26564 0.27393 Eigenvalues --- 0.27767 0.27993 0.28491 0.29367 0.30097 Eigenvalues --- 0.31211 0.31981 0.32475 0.33084 0.33096 Eigenvalues --- 0.33902 0.34134 0.36691 0.42695 0.43547 Eigenvalues --- 0.46513 0.78262 0.787701000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R9 R6 R11 D3 1 0.41196 0.40318 0.25365 0.24552 -0.18590 D2 R18 R16 D12 D30 1 0.17728 0.16713 0.16539 0.15935 -0.15546 RFO step: Lambda0=2.194725625D-03 Lambda=-6.48865094D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.343 Iteration 1 RMS(Cart)= 0.03393828 RMS(Int)= 0.00079034 Iteration 2 RMS(Cart)= 0.00067411 RMS(Int)= 0.00015604 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00015604 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64107 0.00311 0.00000 -0.00837 -0.00851 2.63256 R2 2.04659 -0.00537 0.00000 -0.00494 -0.00484 2.04176 R3 2.80504 -0.00197 0.00000 -0.00222 -0.00216 2.80288 R4 4.18722 -0.00251 0.00000 0.03810 0.03781 4.22503 R5 5.02258 0.00043 0.00000 0.02489 0.02502 5.04760 R6 4.88560 -0.00123 0.00000 0.02663 0.02687 4.91247 R7 2.04520 -0.00529 0.00000 -0.00500 -0.00506 2.04014 R8 2.80292 -0.00187 0.00000 -0.00222 -0.00221 2.80071 R9 4.25053 -0.00259 0.00000 0.06152 0.06107 4.31160 R10 5.09971 0.00048 0.00000 0.06027 0.06019 5.15991 R11 4.96351 -0.00146 0.00000 0.06066 0.06067 5.02418 R12 2.69027 0.00958 0.00000 0.01019 0.01013 2.70041 R13 2.68342 0.00962 0.00000 0.00736 0.00735 2.69077 R14 5.43125 -0.00161 0.00000 0.11361 0.11333 5.54459 R15 4.93501 -0.00188 0.00000 -0.15148 -0.15192 4.78308 R16 4.62780 -0.00029 0.00000 0.02188 0.02197 4.64976 R17 5.11281 0.00280 0.00000 0.06878 0.06892 5.18173 R18 4.66253 -0.00080 0.00000 0.04888 0.04850 4.71102 R19 4.99174 0.00273 0.00000 0.01138 0.01174 5.00347 R20 2.30047 -0.00085 0.00000 -0.00167 -0.00177 2.29870 R21 4.60162 0.00113 0.00000 0.02278 0.02299 4.62461 R22 2.29909 -0.00055 0.00000 -0.00174 -0.00195 2.29713 R23 4.58316 0.00089 0.00000 0.00339 0.00349 4.58665 R24 4.91555 -0.00003 0.00000 -0.06993 -0.06965 4.84590 R25 5.24383 0.00063 0.00000 0.08797 0.08837 5.33220 R26 2.62530 0.00460 0.00000 -0.00368 -0.00379 2.62151 R27 2.06608 -0.00396 0.00000 -0.00461 -0.00473 2.06135 R28 2.84409 0.00798 0.00000 0.01013 0.00990 2.85400 R29 2.62077 0.00474 0.00000 -0.00512 -0.00516 2.61561 R30 2.06603 -0.00396 0.00000 -0.00479 -0.00480 2.06124 R31 2.83904 0.00817 0.00000 0.00791 0.00790 2.84694 R32 2.65064 -0.00247 0.00000 0.00526 0.00534 2.65598 R33 2.06319 -0.00452 0.00000 -0.00411 -0.00411 2.05907 R34 2.06326 -0.00454 0.00000 -0.00417 -0.00417 2.05909 R35 2.09938 -0.00743 0.00000 -0.00805 -0.00805 2.09132 R36 2.09108 -0.00856 0.00000 -0.00906 -0.00890 2.08218 R37 2.91821 0.01120 0.00000 0.01385 0.01414 2.93235 R38 2.09801 -0.00731 0.00000 -0.00829 -0.00829 2.08972 R39 2.08987 -0.00840 0.00000 -0.01002 -0.00998 2.07988 A1 2.20402 -0.00223 0.00000 0.00232 0.00225 2.20626 A2 1.88283 0.00390 0.00000 0.00619 0.00599 1.88882 A3 2.10041 -0.00186 0.00000 -0.00177 -0.00160 2.09880 A4 2.20648 -0.00220 0.00000 0.00336 0.00327 2.20976 A5 1.87768 0.00379 0.00000 0.00273 0.00279 1.88047 A6 2.10792 -0.00180 0.00000 0.00123 0.00120 2.10911 A7 1.88665 0.00439 0.00000 0.00052 0.00035 1.88700 A8 1.88937 -0.00604 0.00000 -0.00446 -0.00444 1.88493 A9 2.32470 -0.00775 0.00000 -0.00935 -0.00937 2.31533 A10 2.06903 0.01378 0.00000 0.01375 0.01374 2.08277 A11 1.88667 -0.00608 0.00000 -0.00614 -0.00606 1.88061 A12 2.32172 -0.00767 0.00000 -0.01016 -0.01014 2.31158 A13 2.07468 0.01374 0.00000 0.01623 0.01610 2.09078 A14 2.10241 -0.00080 0.00000 -0.00023 -0.00031 2.10210 A15 2.09742 -0.00005 0.00000 0.00272 0.00285 2.10027 A16 2.02337 0.00014 0.00000 0.00008 0.00008 2.02345 A17 2.10131 -0.00074 0.00000 -0.00140 -0.00140 2.09991 A18 2.09433 -0.00025 0.00000 -0.00005 -0.00001 2.09432 A19 2.02733 0.00022 0.00000 0.00210 0.00210 2.02943 A20 2.06893 0.00136 0.00000 0.00241 0.00242 2.07136 A21 2.10135 -0.00080 0.00000 -0.00274 -0.00281 2.09854 A22 2.09319 -0.00077 0.00000 -0.00307 -0.00314 2.09006 A23 2.07068 0.00137 0.00000 0.00296 0.00288 2.07356 A24 2.10358 -0.00078 0.00000 -0.00112 -0.00111 2.10247 A25 2.09211 -0.00078 0.00000 -0.00364 -0.00361 2.08850 A26 1.86695 -0.00002 0.00000 -0.00265 -0.00263 1.86432 A27 1.92261 -0.00021 0.00000 -0.00054 -0.00070 1.92191 A28 1.97349 -0.00174 0.00000 -0.00283 -0.00289 1.97060 A29 1.85553 -0.00103 0.00000 0.00201 0.00203 1.85756 A30 1.90367 0.00054 0.00000 -0.00083 -0.00090 1.90277 A31 1.93638 0.00240 0.00000 0.00484 0.00507 1.94146 A32 1.97902 -0.00182 0.00000 -0.00064 -0.00088 1.97813 A33 1.86440 0.00001 0.00000 -0.00295 -0.00281 1.86159 A34 1.93038 -0.00026 0.00000 0.00361 0.00338 1.93376 A35 1.90211 0.00054 0.00000 -0.00185 -0.00184 1.90027 A36 1.92932 0.00248 0.00000 0.00099 0.00137 1.93069 A37 1.85292 -0.00099 0.00000 0.00069 0.00061 1.85353 D1 0.02446 -0.00008 0.00000 0.01323 0.01317 0.03763 D2 2.71701 -0.00077 0.00000 0.03042 0.03064 2.74765 D3 -2.65541 0.00057 0.00000 -0.00161 -0.00181 -2.65722 D4 0.03715 -0.00012 0.00000 0.01559 0.01566 0.05281 D5 -0.05389 -0.00040 0.00000 -0.02044 -0.02031 -0.07419 D6 3.10483 0.00063 0.00000 -0.01496 -0.01482 3.09001 D7 -2.76629 0.00045 0.00000 -0.03534 -0.03523 -2.80152 D8 0.39243 0.00147 0.00000 -0.02986 -0.02974 0.36268 D9 -0.00797 0.00100 0.00000 -0.00519 -0.00532 -0.01329 D10 3.11938 -0.00031 0.00000 -0.01077 -0.01095 3.10842 D11 2.71495 0.00012 0.00000 0.01146 0.01155 2.72649 D12 -0.44089 -0.00120 0.00000 0.00589 0.00591 -0.43498 D13 -0.02592 -0.00132 0.00000 -0.00766 -0.00745 -0.03337 D14 3.12749 -0.00005 0.00000 -0.00285 -0.00250 3.12499 D15 0.04845 0.00108 0.00000 0.01685 0.01658 0.06503 D16 -3.10744 0.00002 0.00000 0.01202 0.01165 -3.09579 D17 2.93764 0.00050 0.00000 -0.00325 -0.00322 2.93442 D18 0.00817 0.00171 0.00000 0.01518 0.01509 0.02326 D19 -0.58382 -0.00163 0.00000 0.00460 0.00485 -0.57897 D20 2.76990 -0.00043 0.00000 0.02303 0.02315 2.79305 D21 0.51810 0.00053 0.00000 -0.02586 -0.02599 0.49211 D22 -1.57748 0.00095 0.00000 -0.02118 -0.02129 -1.59877 D23 2.69664 0.00225 0.00000 -0.02219 -0.02217 2.67448 D24 -2.98684 -0.00170 0.00000 -0.01844 -0.01839 -3.00523 D25 1.20077 -0.00129 0.00000 -0.01377 -0.01369 1.18708 D26 -0.80829 0.00001 0.00000 -0.01478 -0.01457 -0.82286 D27 -2.94200 -0.00069 0.00000 -0.00329 -0.00329 -2.94529 D28 0.00334 -0.00184 0.00000 -0.01408 -0.01407 -0.01073 D29 0.57934 0.00159 0.00000 -0.00571 -0.00584 0.57351 D30 -2.75850 0.00045 0.00000 -0.01650 -0.01662 -2.77512 D31 1.50865 -0.00101 0.00000 -0.01812 -0.01800 1.49065 D32 -2.76493 -0.00234 0.00000 -0.01747 -0.01740 -2.78233 D33 -0.58726 -0.00063 0.00000 -0.01361 -0.01341 -0.60067 D34 -1.26872 0.00138 0.00000 -0.01972 -0.01973 -1.28845 D35 0.74088 0.00005 0.00000 -0.01907 -0.01913 0.72175 D36 2.91855 0.00176 0.00000 -0.01521 -0.01514 2.90341 D37 0.02195 0.00004 0.00000 0.01127 0.01118 0.03313 D38 -2.92471 0.00118 0.00000 0.02170 0.02159 -2.90312 D39 2.95244 -0.00116 0.00000 -0.00704 -0.00700 2.94544 D40 0.00578 -0.00002 0.00000 0.00340 0.00341 0.00919 D41 0.04860 0.00004 0.00000 0.02754 0.02745 0.07606 D42 2.12260 -0.00072 0.00000 0.02216 0.02211 2.14471 D43 -2.13051 -0.00020 0.00000 0.02246 0.02255 -2.10796 D44 -2.02617 0.00079 0.00000 0.03322 0.03317 -1.99301 D45 0.04782 0.00002 0.00000 0.02783 0.02783 0.07565 D46 2.07789 0.00055 0.00000 0.02814 0.02826 2.10616 D47 2.21878 0.00033 0.00000 0.02846 0.02828 2.24706 D48 -1.99041 -0.00044 0.00000 0.02307 0.02294 -1.96747 D49 0.03966 0.00009 0.00000 0.02338 0.02338 0.06304 Item Value Threshold Converged? Maximum Force 0.013776 0.000450 NO RMS Force 0.003628 0.000300 NO Maximum Displacement 0.135025 0.001800 NO RMS Displacement 0.034092 0.001200 NO Predicted change in Energy=-1.311109D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.314444 -0.687410 -1.170966 2 6 0 -0.362043 0.703035 -1.099521 3 8 0 -2.042930 -0.136899 0.320511 4 1 0 -0.028565 1.398328 -1.855092 5 1 0 0.093706 -1.274340 -1.981092 6 6 0 -1.441518 1.069951 -0.152607 7 6 0 -1.407899 -1.232721 -0.330173 8 8 0 -1.846129 2.139648 0.261783 9 8 0 -1.791512 -2.366348 -0.117119 10 6 0 1.345526 -1.347345 0.173554 11 6 0 1.441596 1.388884 0.117936 12 6 0 2.299182 -0.728585 -0.621506 13 6 0 2.333427 0.675829 -0.664354 14 1 0 1.318072 2.462811 -0.027606 15 1 0 1.162854 -2.419081 0.084680 16 6 0 1.006473 0.842294 1.452685 17 1 0 1.769463 1.154903 2.190834 18 1 0 0.060084 1.312580 1.764499 19 6 0 0.895665 -0.705434 1.464480 20 1 0 1.549478 -1.104880 2.261871 21 1 0 -0.127785 -1.018823 1.720831 22 1 0 2.858571 -1.305790 -1.357154 23 1 0 2.912696 1.177724 -1.438837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393092 0.000000 3 O 2.348452 2.355284 0.000000 4 H 2.213607 1.079596 3.338838 0.000000 5 H 1.080453 2.212439 3.340113 2.678428 0.000000 6 C 2.322857 1.482072 1.428994 2.236676 3.346037 7 C 1.483220 2.330851 1.423896 3.339216 2.232058 8 O 3.520097 2.473766 2.285793 2.886911 4.522030 9 O 2.472075 3.525565 2.285864 4.505698 2.867215 10 C 2.235789 2.956446 3.601168 3.679980 2.492967 11 C 3.009309 2.281601 3.809327 2.460548 3.649039 12 C 2.671075 3.059437 4.482346 3.385838 2.647725 13 C 3.020976 2.730507 4.558836 2.742054 3.248585 14 H 3.727770 2.658684 4.263334 2.507241 4.391067 15 H 2.599566 3.670865 3.942210 4.444638 2.592474 16 C 3.311851 2.899308 3.396984 3.510252 4.135711 17 H 4.363311 3.946383 4.438603 4.434149 5.110220 18 H 3.571720 2.958437 2.934069 3.621692 4.552224 19 C 2.900045 3.184292 3.204252 4.037272 3.583121 20 H 3.928468 4.268657 4.196577 5.070074 4.488956 21 H 2.916704 3.312712 2.531099 4.317370 3.717335 22 H 3.238068 3.804485 5.310892 3.986947 2.834567 23 H 3.736966 3.326316 5.420495 2.978749 3.775362 6 7 8 9 10 6 C 0.000000 7 C 2.309753 0.000000 8 O 1.216422 3.451859 0.000000 9 O 3.454259 1.215591 4.522229 0.000000 10 C 3.703689 2.801470 4.727956 3.311173 0.000000 11 C 2.913290 3.897851 3.375422 4.960848 2.738480 12 C 4.177012 3.752530 5.117671 4.435138 1.387243 13 C 3.829807 4.213284 4.524287 5.154554 2.402347 14 H 3.093707 4.602111 3.193798 5.744415 3.815561 15 H 4.360321 2.861525 5.465103 2.961719 1.090819 16 C 2.936231 3.648762 3.352419 4.537443 2.558447 17 H 3.976095 4.706575 4.214672 5.514200 3.241972 18 H 2.447238 3.608488 2.564341 4.528069 3.355394 19 C 3.351027 2.967358 4.130182 3.532847 1.510269 20 H 4.416520 3.934605 5.104651 4.291050 2.112215 21 H 3.098167 2.427151 3.880395 2.821679 2.161628 22 H 5.058245 4.388940 6.051958 4.928056 2.152696 23 H 4.541495 5.070200 5.144300 6.036303 3.381094 11 12 13 14 15 11 C 0.000000 12 C 2.401229 0.000000 13 C 1.384119 1.405485 0.000000 14 H 1.090761 3.391209 2.151673 0.000000 15 H 3.818298 2.155856 3.392604 4.885649 0.000000 16 C 1.506536 2.905344 2.504071 2.216852 3.540121 17 H 2.111670 3.425987 2.949520 2.614547 4.192520 18 H 2.150714 3.856545 3.387163 2.473299 4.238301 19 C 2.548998 2.514306 2.916673 3.527396 2.216264 20 H 3.290434 3.002919 3.514015 4.245430 2.572308 21 H 3.290788 3.385403 3.823417 4.155636 2.510670 22 H 3.383042 1.089614 2.163923 4.282894 2.488726 23 H 2.152270 2.162971 1.089621 2.487136 4.280193 16 17 18 19 20 16 C 0.000000 17 H 1.106680 0.000000 18 H 1.101840 1.768785 0.000000 19 C 1.551734 2.179900 2.204674 0.000000 20 H 2.177412 2.271576 2.882671 1.105831 0.000000 21 H 2.195951 2.923275 2.339368 1.100626 1.764467 22 H 3.992458 4.453019 4.942885 3.489276 3.853755 23 H 3.479526 3.805525 4.291497 4.005490 4.556741 21 22 23 21 H 0.000000 22 H 4.298216 0.000000 23 H 4.904370 2.485446 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 -0.411598 -0.735195 -1.096932 2 6 0 -0.308307 0.652256 -1.167771 3 8 0 -2.046948 0.147655 0.338837 4 1 0 0.085923 1.227266 -1.992072 5 1 0 -0.081843 -1.441842 -1.844788 6 6 0 -1.326887 1.228031 -0.258092 7 6 0 -1.543826 -1.070764 -0.199495 8 8 0 -1.607520 2.371712 0.046738 9 8 0 -2.043642 -2.128664 0.130191 10 6 0 1.188983 -1.432106 0.299924 11 6 0 1.577741 1.257796 -0.035584 12 6 0 2.190862 -1.004101 -0.558850 13 6 0 2.375196 0.376725 -0.745208 14 1 0 1.568080 2.318536 -0.289545 15 1 0 0.890769 -2.481139 0.321963 16 6 0 1.107665 0.899431 1.350148 17 1 0 1.911480 1.200377 2.048756 18 1 0 0.222394 1.498779 1.616848 19 6 0 0.831321 -0.617950 1.520637 20 1 0 1.451004 -1.003340 2.351498 21 1 0 -0.215680 -0.790849 1.812653 22 1 0 2.673190 -1.710020 -1.234348 23 1 0 2.992671 0.731881 -1.569746 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1898597 0.8856554 0.6739139 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 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 817.6048926867 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 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= 402 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= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -609.315138953 A.U. after 14 cycles Convg = 0.3846D-08 -V/T = 2.0081 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 0.003215620 -0.005588305 0.001136139 2 6 0.003364204 0.005509383 0.001788004 3 8 0.004768864 0.000149488 0.001394694 4 1 -0.003525906 -0.001940051 0.001039501 5 1 -0.004018133 0.001984433 0.001120642 6 6 -0.006791906 0.006617060 0.001183872 7 6 -0.006063269 -0.007053027 0.000139821 8 8 0.004729101 0.002633458 -0.003265765 9 8 0.004582564 -0.002522198 -0.003588423 10 6 -0.006870440 -0.003965220 -0.007813573 11 6 -0.007152053 0.004257067 -0.007791233 12 6 0.008501215 0.001542437 -0.000181646 13 6 0.008646372 -0.002221153 -0.000532651 14 1 0.001755373 -0.002801702 0.000871538 15 1 0.001876958 0.002635401 0.000701375 16 6 -0.002364454 0.008162273 0.010222967 17 1 -0.003362629 -0.001017437 -0.003491218 18 1 0.005422379 -0.001656677 -0.001054138 19 6 -0.004328561 -0.007375044 0.009973457 20 1 -0.002856872 0.001437358 -0.003647295 21 1 0.005196486 0.001024190 -0.000952164 22 1 -0.002290651 0.001701489 0.001337917 23 1 -0.002434263 -0.001513225 0.001408180 ------------------------------------------------------------------- Cartesian Forces: Max 0.010222967 RMS 0.004373995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009263088 RMS 0.002450105 Search for a saddle point. Step number 4 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 Eigenvalues --- -0.02190 -0.00037 0.00163 0.00287 0.00342 Eigenvalues --- 0.00582 0.00939 0.01101 0.01292 0.01437 Eigenvalues --- 0.01809 0.01897 0.01972 0.02173 0.02493 Eigenvalues --- 0.03428 0.03782 0.04251 0.04667 0.05166 Eigenvalues --- 0.05211 0.07492 0.07540 0.08044 0.08586 Eigenvalues --- 0.08886 0.09053 0.09825 0.10707 0.11072 Eigenvalues --- 0.11664 0.12533 0.12618 0.12889 0.16007 Eigenvalues --- 0.18994 0.19716 0.20164 0.20501 0.21677 Eigenvalues --- 0.23953 0.26226 0.26239 0.26553 0.27381 Eigenvalues --- 0.27741 0.27976 0.28485 0.29357 0.30085 Eigenvalues --- 0.31137 0.31940 0.32474 0.33079 0.33097 Eigenvalues --- 0.33888 0.34115 0.36641 0.42677 0.43513 Eigenvalues --- 0.46499 0.78080 0.786701000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R9 R6 R11 D3 1 0.41153 0.40246 0.25427 0.24467 -0.18821 D2 R18 R16 D12 R5 1 0.17595 0.16653 0.16636 0.16014 0.15671 RFO step: Lambda0=1.135051123D-03 Lambda=-3.49526098D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.356 Iteration 1 RMS(Cart)= 0.03498098 RMS(Int)= 0.00085198 Iteration 2 RMS(Cart)= 0.00075584 RMS(Int)= 0.00014749 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00014749 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63256 0.00238 0.00000 -0.00591 -0.00607 2.62649 R2 2.04176 -0.00359 0.00000 -0.00293 -0.00284 2.03892 R3 2.80288 -0.00127 0.00000 -0.00045 -0.00039 2.80248 R4 4.22503 -0.00174 0.00000 0.02342 0.02307 4.24809 R5 5.04760 0.00046 0.00000 0.02037 0.02044 5.06805 R6 4.91247 -0.00080 0.00000 0.01763 0.01781 4.93028 R7 2.04014 -0.00348 0.00000 -0.00326 -0.00331 2.03683 R8 2.80071 -0.00122 0.00000 -0.00213 -0.00213 2.79859 R9 4.31160 -0.00178 0.00000 0.06052 0.06008 4.37168 R10 5.15991 0.00049 0.00000 0.06117 0.06110 5.22101 R11 5.02418 -0.00096 0.00000 0.06388 0.06394 5.08813 R12 2.70041 0.00655 0.00000 0.00928 0.00927 2.70968 R13 2.69077 0.00658 0.00000 0.00536 0.00532 2.69609 R14 5.54459 -0.00126 0.00000 0.12108 0.12081 5.66540 R15 4.78308 -0.00159 0.00000 -0.15628 -0.15665 4.62644 R16 4.64976 -0.00008 0.00000 0.02178 0.02179 4.67155 R17 5.18173 0.00217 0.00000 0.07151 0.07171 5.25344 R18 4.71102 -0.00056 0.00000 0.04660 0.04625 4.75728 R19 5.00347 0.00217 0.00000 0.01648 0.01689 5.02037 R20 2.29870 -0.00039 0.00000 -0.00108 -0.00117 2.29753 R21 4.62461 0.00082 0.00000 0.02690 0.02699 4.65160 R22 2.29713 -0.00013 0.00000 -0.00113 -0.00129 2.29585 R23 4.58665 0.00056 0.00000 0.00481 0.00506 4.59171 R24 4.84590 0.00009 0.00000 -0.05895 -0.05862 4.78728 R25 5.33220 0.00077 0.00000 0.10167 0.10195 5.43415 R26 2.62151 0.00307 0.00000 -0.00252 -0.00262 2.61889 R27 2.06135 -0.00254 0.00000 -0.00295 -0.00305 2.05830 R28 2.85400 0.00539 0.00000 0.00820 0.00799 2.86198 R29 2.61561 0.00328 0.00000 -0.00430 -0.00434 2.61127 R30 2.06124 -0.00257 0.00000 -0.00326 -0.00329 2.05795 R31 2.84694 0.00568 0.00000 0.00599 0.00597 2.85291 R32 2.65598 -0.00192 0.00000 0.00384 0.00393 2.65992 R33 2.05907 -0.00298 0.00000 -0.00270 -0.00270 2.05637 R34 2.05909 -0.00300 0.00000 -0.00271 -0.00271 2.05638 R35 2.09132 -0.00493 0.00000 -0.00535 -0.00535 2.08597 R36 2.08218 -0.00573 0.00000 -0.00597 -0.00581 2.07637 R37 2.93235 0.00745 0.00000 0.01073 0.01100 2.94335 R38 2.08972 -0.00484 0.00000 -0.00574 -0.00574 2.08398 R39 2.07988 -0.00551 0.00000 -0.00694 -0.00690 2.07298 A1 2.20626 -0.00152 0.00000 0.00085 0.00079 2.20705 A2 1.88882 0.00264 0.00000 0.00468 0.00453 1.89336 A3 2.09880 -0.00125 0.00000 -0.00272 -0.00249 2.09631 A4 2.20976 -0.00144 0.00000 0.00326 0.00319 2.21294 A5 1.88047 0.00252 0.00000 0.00181 0.00183 1.88230 A6 2.10911 -0.00123 0.00000 0.00099 0.00102 2.11014 A7 1.88700 0.00297 0.00000 0.00006 -0.00010 1.88690 A8 1.88493 -0.00404 0.00000 -0.00314 -0.00312 1.88181 A9 2.31533 -0.00524 0.00000 -0.00635 -0.00639 2.30894 A10 2.08277 0.00926 0.00000 0.00944 0.00944 2.09221 A11 1.88061 -0.00411 0.00000 -0.00502 -0.00497 1.87564 A12 2.31158 -0.00509 0.00000 -0.00744 -0.00741 2.30417 A13 2.09078 0.00918 0.00000 0.01241 0.01232 2.10310 A14 2.10210 -0.00054 0.00000 -0.00042 -0.00048 2.10162 A15 2.10027 -0.00007 0.00000 0.00073 0.00085 2.10112 A16 2.02345 0.00010 0.00000 -0.00029 -0.00029 2.02317 A17 2.09991 -0.00043 0.00000 -0.00089 -0.00090 2.09901 A18 2.09432 -0.00032 0.00000 -0.00125 -0.00119 2.09312 A19 2.02943 0.00019 0.00000 0.00250 0.00250 2.03193 A20 2.07136 0.00095 0.00000 0.00159 0.00158 2.07294 A21 2.09854 -0.00055 0.00000 -0.00198 -0.00203 2.09651 A22 2.09006 -0.00057 0.00000 -0.00263 -0.00265 2.08741 A23 2.07356 0.00097 0.00000 0.00286 0.00280 2.07635 A24 2.10247 -0.00052 0.00000 -0.00052 -0.00050 2.10197 A25 2.08850 -0.00059 0.00000 -0.00349 -0.00346 2.08504 A26 1.86432 0.00001 0.00000 -0.00095 -0.00088 1.86344 A27 1.92191 -0.00009 0.00000 -0.00024 -0.00038 1.92153 A28 1.97060 -0.00116 0.00000 -0.00261 -0.00273 1.96787 A29 1.85756 -0.00066 0.00000 0.00238 0.00237 1.85993 A30 1.90277 0.00034 0.00000 -0.00011 -0.00016 1.90260 A31 1.94146 0.00153 0.00000 0.00172 0.00197 1.94342 A32 1.97813 -0.00122 0.00000 -0.00034 -0.00048 1.97765 A33 1.86159 0.00002 0.00000 -0.00226 -0.00216 1.85942 A34 1.93376 -0.00019 0.00000 0.00374 0.00350 1.93726 A35 1.90027 0.00031 0.00000 -0.00156 -0.00158 1.89869 A36 1.93069 0.00166 0.00000 -0.00200 -0.00167 1.92902 A37 1.85353 -0.00058 0.00000 0.00250 0.00247 1.85600 D1 0.03763 -0.00007 0.00000 0.00721 0.00717 0.04480 D2 2.74765 -0.00058 0.00000 0.02211 0.02234 2.76999 D3 -2.65722 0.00037 0.00000 0.00118 0.00095 -2.65626 D4 0.05281 -0.00014 0.00000 0.01608 0.01612 0.06893 D5 -0.07419 -0.00018 0.00000 -0.02068 -0.02055 -0.09474 D6 3.09001 0.00054 0.00000 -0.01777 -0.01766 3.07236 D7 -2.80152 0.00039 0.00000 -0.02719 -0.02713 -2.82866 D8 0.36268 0.00111 0.00000 -0.02429 -0.02424 0.33844 D9 -0.01329 0.00080 0.00000 -0.00563 -0.00575 -0.01904 D10 3.10842 -0.00021 0.00000 -0.00895 -0.00918 3.09925 D11 2.72649 0.00019 0.00000 0.00889 0.00897 2.73546 D12 -0.43498 -0.00082 0.00000 0.00557 0.00555 -0.42943 D13 -0.03337 -0.00098 0.00000 -0.00737 -0.00717 -0.04054 D14 3.12499 0.00005 0.00000 -0.00438 -0.00406 3.12093 D15 0.06503 0.00073 0.00000 0.01672 0.01646 0.08149 D16 -3.09579 -0.00007 0.00000 0.01398 0.01370 -3.08209 D17 2.93442 0.00037 0.00000 0.00009 0.00013 2.93455 D18 0.02326 0.00124 0.00000 0.01516 0.01509 0.03835 D19 -0.57897 -0.00120 0.00000 0.00008 0.00034 -0.57864 D20 2.79305 -0.00034 0.00000 0.01516 0.01530 2.80835 D21 0.49211 0.00042 0.00000 -0.02161 -0.02177 0.47033 D22 -1.59877 0.00076 0.00000 -0.01796 -0.01809 -1.61686 D23 2.67448 0.00153 0.00000 -0.02156 -0.02159 2.65289 D24 -3.00523 -0.00122 0.00000 -0.02166 -0.02163 -3.02686 D25 1.18708 -0.00088 0.00000 -0.01801 -0.01794 1.16914 D26 -0.82286 -0.00010 0.00000 -0.02161 -0.02144 -0.84431 D27 -2.94529 -0.00052 0.00000 -0.00363 -0.00362 -2.94891 D28 -0.01073 -0.00135 0.00000 -0.01031 -0.01028 -0.02101 D29 0.57351 0.00115 0.00000 -0.00525 -0.00539 0.56812 D30 -2.77512 0.00032 0.00000 -0.01193 -0.01205 -2.78716 D31 1.49065 -0.00077 0.00000 -0.01689 -0.01677 1.47388 D32 -2.78233 -0.00159 0.00000 -0.01473 -0.01466 -2.79699 D33 -0.60067 -0.00052 0.00000 -0.01459 -0.01439 -0.61506 D34 -1.28845 0.00095 0.00000 -0.01777 -0.01780 -1.30625 D35 0.72175 0.00013 0.00000 -0.01561 -0.01568 0.70607 D36 2.90341 0.00121 0.00000 -0.01547 -0.01542 2.88799 D37 0.03313 0.00004 0.00000 0.01360 0.01353 0.04667 D38 -2.90312 0.00086 0.00000 0.01987 0.01978 -2.88334 D39 2.94544 -0.00082 0.00000 -0.00132 -0.00127 2.94417 D40 0.00919 0.00000 0.00000 0.00496 0.00498 0.01417 D41 0.07606 0.00005 0.00000 0.02619 0.02614 0.10219 D42 2.14471 -0.00049 0.00000 0.02208 0.02206 2.16677 D43 -2.10796 -0.00007 0.00000 0.02305 0.02317 -2.08479 D44 -1.99301 0.00053 0.00000 0.02907 0.02904 -1.96397 D45 0.07565 -0.00001 0.00000 0.02496 0.02496 0.10061 D46 2.10616 0.00041 0.00000 0.02593 0.02607 2.13223 D47 2.24706 0.00023 0.00000 0.02522 0.02509 2.27215 D48 -1.96747 -0.00030 0.00000 0.02112 0.02101 -1.94646 D49 0.06304 0.00012 0.00000 0.02208 0.02212 0.08516 Item Value Threshold Converged? Maximum Force 0.009263 0.000450 NO RMS Force 0.002450 0.000300 NO Maximum Displacement 0.136085 0.001800 NO RMS Displacement 0.035247 0.001200 NO Predicted change in Energy=-7.832710D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.318824 -0.681523 -1.190401 2 6 0 -0.384026 0.703377 -1.092606 3 8 0 -2.032001 -0.188353 0.334971 4 1 0 -0.063306 1.418580 -1.832453 5 1 0 0.099259 -1.247486 -2.008338 6 6 0 -1.449794 1.040127 -0.121038 7 6 0 -1.401341 -1.262920 -0.360066 8 8 0 -1.849131 2.100171 0.320561 9 8 0 -1.769294 -2.408083 -0.189132 10 6 0 1.333214 -1.341415 0.183933 11 6 0 1.466050 1.398750 0.109670 12 6 0 2.298264 -0.738572 -0.607176 13 6 0 2.345351 0.667000 -0.665446 14 1 0 1.357441 2.470918 -0.047251 15 1 0 1.144044 -2.411086 0.103999 16 6 0 1.024489 0.868216 1.452330 17 1 0 1.800152 1.160911 2.181136 18 1 0 0.095775 1.363816 1.767220 19 6 0 0.873253 -0.681904 1.467359 20 1 0 1.502891 -1.092366 2.274346 21 1 0 -0.159056 -0.965322 1.706870 22 1 0 2.848800 -1.325635 -1.339577 23 1 0 2.921760 1.151129 -1.451271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389879 0.000000 3 O 2.346263 2.355628 0.000000 4 H 2.210871 1.077845 3.340018 0.000000 5 H 1.078949 2.208619 3.339930 2.676802 0.000000 6 C 2.320928 1.480948 1.433901 2.234841 3.345839 7 C 1.483011 2.331925 1.426711 3.338967 2.229090 8 O 3.516058 2.468726 2.295864 2.879098 4.519602 9 O 2.467268 3.523694 2.295845 4.500472 2.854468 10 C 2.247995 2.959668 3.560482 3.692377 2.517443 11 C 3.033726 2.313394 3.847859 2.472077 3.654674 12 C 2.681894 3.083754 4.465599 3.425145 2.656665 13 C 3.031818 2.762840 4.570959 2.780002 3.242459 14 H 3.748938 2.692522 4.325058 2.512546 4.388099 15 H 2.608993 3.669706 3.883446 4.458013 2.628214 16 C 3.345176 2.913380 3.421543 3.503712 4.160345 17 H 4.387697 3.961989 4.462537 4.432580 5.122998 18 H 3.619782 2.974053 2.997998 3.603602 4.590615 19 C 2.912857 3.170674 3.156960 4.022180 3.605471 20 H 3.935976 4.256938 4.132055 5.061978 4.509504 21 H 2.915518 3.266839 2.448205 4.268368 3.734851 22 H 3.235889 3.824794 5.283913 4.031625 2.830781 23 H 3.732031 3.355197 5.433657 3.021168 3.745690 6 7 8 9 10 6 C 0.000000 7 C 2.315925 0.000000 8 O 1.215801 3.460369 0.000000 9 O 3.463650 1.214910 4.537678 0.000000 10 C 3.675579 2.789245 4.689402 3.301895 0.000000 11 C 2.946860 3.940441 3.395128 5.004869 2.744388 12 C 4.177085 3.744741 5.110777 4.416679 1.385855 13 C 3.852107 4.225583 4.540910 5.158809 2.404078 14 H 3.151694 4.652986 3.248821 5.796659 3.819412 15 H 4.323136 2.830658 5.418250 2.928050 1.089207 16 C 2.937195 3.702860 3.325102 4.608010 2.566439 17 H 3.984563 4.752076 4.202525 5.576454 3.235504 18 H 2.461519 3.696816 2.533318 4.640369 3.369915 19 C 3.299234 2.975036 4.057889 3.564647 1.514497 20 H 4.359328 3.924765 5.024502 4.301980 2.112023 21 H 3.004843 2.429828 3.765030 2.875630 2.165099 22 H 5.055648 4.362003 6.046714 4.880779 2.149031 23 H 4.570812 5.070264 5.177014 6.022207 3.377891 11 12 13 14 15 11 C 0.000000 12 C 2.403038 0.000000 13 C 1.381822 1.407567 0.000000 14 H 1.089020 3.391090 2.147616 0.000000 15 H 3.823424 2.152974 3.392609 4.889006 0.000000 16 C 1.509695 2.906172 2.504025 2.219967 3.547691 17 H 2.111673 3.410401 2.940105 2.622559 4.183795 18 H 2.150894 3.861185 3.385854 2.471796 4.256179 19 C 2.554183 2.517452 2.921552 3.531114 2.218592 20 H 3.300431 3.010143 3.528099 4.255345 2.564800 21 H 3.283422 3.382994 3.816335 4.145413 2.521408 22 H 3.381507 1.088184 2.162986 4.278794 2.483607 23 H 2.148708 2.161531 1.088187 2.481977 4.274169 16 17 18 19 20 16 C 0.000000 17 H 1.103849 0.000000 18 H 1.098765 1.765616 0.000000 19 C 1.557552 2.182794 2.208927 0.000000 20 H 2.179096 2.274712 2.875759 1.102793 0.000000 21 H 2.197141 2.929897 2.343815 1.096975 1.760749 22 H 3.991972 4.435989 4.946158 3.492286 3.863460 23 H 3.480026 3.801642 4.288369 4.009339 4.574570 21 22 23 21 H 0.000000 22 H 4.296261 0.000000 23 H 4.893327 2.480355 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 -0.446722 -0.742344 -1.092045 2 6 0 -0.307593 0.637464 -1.184435 3 8 0 -2.035418 0.198827 0.355435 4 1 0 0.097124 1.191232 -2.015877 5 1 0 -0.133795 -1.468811 -1.825837 6 6 0 -1.291059 1.255367 -0.265634 7 6 0 -1.583458 -1.040698 -0.187534 8 8 0 -1.521992 2.412421 0.027739 9 8 0 -2.110149 -2.085596 0.139255 10 6 0 1.122069 -1.446565 0.355867 11 6 0 1.650360 1.208862 -0.092777 12 6 0 2.146612 -1.104620 -0.512453 13 6 0 2.396326 0.257860 -0.762524 14 1 0 1.695373 2.254247 -0.394617 15 1 0 0.777587 -2.477652 0.423414 16 6 0 1.166452 0.935175 1.310829 17 1 0 1.992535 1.206199 1.990987 18 1 0 0.326974 1.599945 1.557087 19 6 0 0.791732 -0.559453 1.538073 20 1 0 1.372852 -0.945393 2.392181 21 1 0 -0.265208 -0.652947 1.816444 22 1 0 2.589393 -1.859708 -1.158929 23 1 0 3.019312 0.541381 -1.608489 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1866629 0.8841010 0.6720986 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 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 816.7581336689 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 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= 402 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= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -609.315865102 A.U. after 14 cycles Convg = 0.3470D-08 -V/T = 2.0081 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 0.001988144 -0.003916138 0.000609814 2 6 0.002153788 0.003629679 0.001335043 3 8 0.003209646 0.000165837 0.001118004 4 1 -0.002437763 -0.001171519 0.000583718 5 1 -0.002913415 0.001291214 0.000651522 6 6 -0.004586396 0.004295009 0.000648632 7 6 -0.003872442 -0.004528661 -0.000177610 8 8 0.002939097 0.001894388 -0.002129952 9 8 0.002892161 -0.001800799 -0.002426963 10 6 -0.004673751 -0.002495495 -0.005121030 11 6 -0.004901132 0.002677738 -0.005189983 12 6 0.005878823 0.001077001 -0.000111057 13 6 0.006224083 -0.001673790 -0.000265760 14 1 0.001199763 -0.001757155 0.000675232 15 1 0.001340448 0.001631849 0.000485020 16 6 -0.001327808 0.005457865 0.006906344 17 1 -0.002219010 -0.000628299 -0.002313077 18 1 0.003576477 -0.001475669 -0.000742487 19 6 -0.003002505 -0.004538706 0.006772196 20 1 -0.001765980 0.000982266 -0.002423697 21 1 0.003419220 0.000672524 -0.000663892 22 1 -0.001498317 0.001151044 0.000850906 23 1 -0.001623134 -0.000940183 0.000929077 ------------------------------------------------------------------- Cartesian Forces: Max 0.006906344 RMS 0.002925031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006045271 RMS 0.001610963 Search for a saddle point. Step number 5 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- -0.02193 0.00043 0.00163 0.00287 0.00361 Eigenvalues --- 0.00582 0.00939 0.01086 0.01294 0.01437 Eigenvalues --- 0.01808 0.01896 0.01969 0.02178 0.02493 Eigenvalues --- 0.03432 0.03782 0.04249 0.04665 0.05166 Eigenvalues --- 0.05208 0.07482 0.07532 0.08018 0.08580 Eigenvalues --- 0.08881 0.09046 0.09819 0.10686 0.11066 Eigenvalues --- 0.11661 0.12528 0.12603 0.12860 0.15998 Eigenvalues --- 0.18981 0.19709 0.20134 0.20437 0.21658 Eigenvalues --- 0.23936 0.26183 0.26204 0.26538 0.27365 Eigenvalues --- 0.27706 0.27958 0.28476 0.29348 0.30070 Eigenvalues --- 0.31025 0.31895 0.32470 0.33072 0.33096 Eigenvalues --- 0.33869 0.34095 0.36590 0.42652 0.43471 Eigenvalues --- 0.46479 0.77819 0.785251000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R9 R6 R11 D3 1 0.41193 0.40182 0.25508 0.24476 -0.18849 D2 R16 R18 D12 R5 1 0.17508 0.16747 0.16677 0.15961 0.15950 RFO step: Lambda0=5.071497118D-04 Lambda=-1.74571887D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.978 Iteration 1 RMS(Cart)= 0.01644823 RMS(Int)= 0.00030569 Iteration 2 RMS(Cart)= 0.00030138 RMS(Int)= 0.00009489 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00009489 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62649 0.00175 0.00000 -0.00856 -0.00847 2.61802 R2 2.03892 -0.00241 0.00000 -0.00587 -0.00585 2.03307 R3 2.80248 -0.00085 0.00000 -0.00297 -0.00290 2.79958 R4 4.24809 -0.00111 0.00000 0.07238 0.07234 4.32043 R5 5.06805 0.00050 0.00000 0.07681 0.07694 5.14499 R6 4.93028 -0.00055 0.00000 0.06750 0.06763 4.99791 R7 2.03683 -0.00222 0.00000 -0.00576 -0.00573 2.03110 R8 2.79859 -0.00079 0.00000 -0.00312 -0.00311 2.79547 R9 4.37168 -0.00114 0.00000 0.07145 0.07139 4.44307 R10 5.22101 0.00050 0.00000 0.07927 0.07934 5.30035 R11 5.08813 -0.00061 0.00000 0.07067 0.07076 5.15888 R12 2.70968 0.00439 0.00000 0.01051 0.01045 2.72013 R13 2.69609 0.00434 0.00000 0.01091 0.01082 2.70692 R14 5.66540 -0.00100 0.00000 -0.04161 -0.04183 5.62356 R15 4.62644 -0.00104 0.00000 -0.09085 -0.09115 4.53529 R16 4.67155 0.00003 0.00000 0.06200 0.06201 4.73355 R17 5.25344 0.00152 0.00000 0.09196 0.09181 5.34525 R18 4.75728 -0.00041 0.00000 0.07535 0.07532 4.83260 R19 5.02037 0.00162 0.00000 0.09614 0.09609 5.11645 R20 2.29753 -0.00014 0.00000 -0.00230 -0.00238 2.29515 R21 4.65160 0.00058 0.00000 0.01686 0.01682 4.66842 R22 2.29585 0.00008 0.00000 -0.00145 -0.00157 2.29428 R23 4.59171 0.00036 0.00000 0.00161 0.00166 4.59337 R24 4.78728 0.00018 0.00000 0.01975 0.02002 4.80730 R25 5.43415 0.00071 0.00000 0.02848 0.02869 5.46284 R26 2.61889 0.00211 0.00000 -0.00550 -0.00557 2.61332 R27 2.05830 -0.00158 0.00000 -0.00592 -0.00598 2.05232 R28 2.86198 0.00355 0.00000 0.01242 0.01236 2.87435 R29 2.61127 0.00228 0.00000 -0.00438 -0.00438 2.60689 R30 2.05795 -0.00163 0.00000 -0.00554 -0.00558 2.05237 R31 2.85291 0.00379 0.00000 0.01355 0.01353 2.86644 R32 2.65992 -0.00136 0.00000 0.00563 0.00558 2.66549 R33 2.05637 -0.00195 0.00000 -0.00529 -0.00529 2.05108 R34 2.05638 -0.00195 0.00000 -0.00529 -0.00529 2.05109 R35 2.08597 -0.00325 0.00000 -0.01153 -0.01153 2.07444 R36 2.07637 -0.00387 0.00000 -0.01360 -0.01349 2.06288 R37 2.94335 0.00468 0.00000 0.01623 0.01640 2.95975 R38 2.08398 -0.00315 0.00000 -0.01106 -0.01106 2.07292 R39 2.07298 -0.00358 0.00000 -0.01392 -0.01396 2.05903 A1 2.20705 -0.00098 0.00000 0.00341 0.00347 2.21053 A2 1.89336 0.00171 0.00000 0.00519 0.00503 1.89838 A3 2.09631 -0.00081 0.00000 -0.00336 -0.00336 2.09294 A4 2.21294 -0.00087 0.00000 0.00501 0.00512 2.21806 A5 1.88230 0.00165 0.00000 0.00564 0.00551 1.88782 A6 2.11014 -0.00089 0.00000 -0.00539 -0.00547 2.10467 A7 1.88690 0.00193 0.00000 0.00044 0.00008 1.88698 A8 1.88181 -0.00265 0.00000 -0.00653 -0.00664 1.87517 A9 2.30894 -0.00341 0.00000 -0.01211 -0.01208 2.29686 A10 2.09221 0.00605 0.00000 0.01845 0.01849 2.11070 A11 1.87564 -0.00266 0.00000 -0.00723 -0.00730 1.86835 A12 2.30417 -0.00329 0.00000 -0.01144 -0.01136 2.29281 A13 2.10310 0.00593 0.00000 0.01855 0.01853 2.12163 A14 2.10162 -0.00042 0.00000 -0.00244 -0.00249 2.09913 A15 2.10112 0.00003 0.00000 -0.00027 -0.00021 2.10091 A16 2.02317 0.00005 0.00000 0.00102 0.00101 2.02417 A17 2.09901 -0.00028 0.00000 -0.00135 -0.00139 2.09762 A18 2.09312 -0.00016 0.00000 -0.00237 -0.00231 2.09081 A19 2.03193 0.00005 0.00000 0.00076 0.00072 2.03265 A20 2.07294 0.00060 0.00000 0.00354 0.00356 2.07650 A21 2.09651 -0.00034 0.00000 -0.00306 -0.00317 2.09334 A22 2.08741 -0.00036 0.00000 -0.00527 -0.00538 2.08203 A23 2.07635 0.00055 0.00000 0.00261 0.00257 2.07892 A24 2.10197 -0.00032 0.00000 -0.00255 -0.00268 2.09928 A25 2.08504 -0.00033 0.00000 -0.00497 -0.00511 2.07994 A26 1.86344 0.00001 0.00000 -0.00468 -0.00468 1.85876 A27 1.92153 -0.00002 0.00000 0.00506 0.00498 1.92651 A28 1.96787 -0.00078 0.00000 -0.00206 -0.00212 1.96576 A29 1.85993 -0.00039 0.00000 0.00417 0.00414 1.86407 A30 1.90260 0.00024 0.00000 -0.00086 -0.00087 1.90174 A31 1.94342 0.00091 0.00000 -0.00149 -0.00134 1.94209 A32 1.97765 -0.00081 0.00000 -0.00258 -0.00262 1.97502 A33 1.85942 0.00004 0.00000 -0.00373 -0.00371 1.85572 A34 1.93726 -0.00023 0.00000 0.00312 0.00300 1.94027 A35 1.89869 0.00019 0.00000 -0.00097 -0.00098 1.89771 A36 1.92902 0.00112 0.00000 -0.00019 -0.00003 1.92900 A37 1.85600 -0.00031 0.00000 0.00461 0.00457 1.86057 D1 0.04480 -0.00004 0.00000 -0.00274 -0.00274 0.04206 D2 2.76999 -0.00044 0.00000 0.00926 0.00926 2.77925 D3 -2.65626 0.00025 0.00000 -0.01449 -0.01448 -2.67074 D4 0.06893 -0.00016 0.00000 -0.00249 -0.00247 0.06646 D5 -0.09474 -0.00005 0.00000 -0.02078 -0.02075 -0.11549 D6 3.07236 0.00045 0.00000 -0.01545 -0.01544 3.05692 D7 -2.82866 0.00032 0.00000 -0.03348 -0.03340 -2.86205 D8 0.33844 0.00082 0.00000 -0.02815 -0.02808 0.31036 D9 -0.01904 0.00063 0.00000 0.02558 0.02548 0.00644 D10 3.09925 -0.00015 0.00000 0.01575 0.01569 3.11493 D11 2.73546 0.00021 0.00000 0.03948 0.03934 2.77481 D12 -0.42943 -0.00058 0.00000 0.02965 0.02955 -0.39988 D13 -0.04054 -0.00071 0.00000 -0.03856 -0.03840 -0.07893 D14 3.12093 0.00009 0.00000 -0.02974 -0.02942 3.09151 D15 0.08149 0.00049 0.00000 0.03641 0.03628 0.11778 D16 -3.08209 -0.00008 0.00000 0.03135 0.03113 -3.05096 D17 2.93455 0.00031 0.00000 0.00561 0.00559 2.94014 D18 0.03835 0.00084 0.00000 0.02826 0.02823 0.06657 D19 -0.57864 -0.00075 0.00000 0.00056 0.00057 -0.57807 D20 2.80835 -0.00022 0.00000 0.02320 0.02320 2.83155 D21 0.47033 0.00028 0.00000 -0.00433 -0.00432 0.46601 D22 -1.61686 0.00050 0.00000 0.00086 0.00085 -1.61600 D23 2.65289 0.00096 0.00000 -0.00409 -0.00399 2.64890 D24 -3.02686 -0.00083 0.00000 -0.00987 -0.00984 -3.03670 D25 1.16914 -0.00061 0.00000 -0.00468 -0.00467 1.16447 D26 -0.84431 -0.00015 0.00000 -0.00963 -0.00952 -0.85382 D27 -2.94891 -0.00034 0.00000 -0.00561 -0.00556 -2.95447 D28 -0.02101 -0.00094 0.00000 -0.03236 -0.03235 -0.05336 D29 0.56812 0.00082 0.00000 0.00324 0.00327 0.57139 D30 -2.78716 0.00022 0.00000 -0.02351 -0.02352 -2.81068 D31 1.47388 -0.00054 0.00000 -0.00901 -0.00900 1.46488 D32 -2.79699 -0.00100 0.00000 -0.00409 -0.00417 -2.80115 D33 -0.61506 -0.00039 0.00000 -0.00368 -0.00366 -0.61872 D34 -1.30625 0.00065 0.00000 -0.00007 -0.00008 -1.30633 D35 0.70607 0.00019 0.00000 0.00484 0.00476 0.71082 D36 2.88799 0.00080 0.00000 0.00525 0.00526 2.89325 D37 0.04667 -0.00004 0.00000 -0.00090 -0.00094 0.04573 D38 -2.88334 0.00055 0.00000 0.02529 0.02527 -2.85807 D39 2.94417 -0.00057 0.00000 -0.02312 -0.02312 2.92105 D40 0.01417 0.00002 0.00000 0.00308 0.00308 0.01725 D41 0.10219 0.00001 0.00000 0.00476 0.00472 0.10691 D42 2.16677 -0.00032 0.00000 -0.00217 -0.00218 2.16459 D43 -2.08479 0.00006 0.00000 0.00273 0.00275 -2.08204 D44 -1.96397 0.00032 0.00000 0.01244 0.01242 -1.95155 D45 0.10061 -0.00001 0.00000 0.00552 0.00552 0.10613 D46 2.13223 0.00036 0.00000 0.01041 0.01045 2.14268 D47 2.27215 0.00011 0.00000 0.00874 0.00867 2.28082 D48 -1.94646 -0.00022 0.00000 0.00182 0.00177 -1.94469 D49 0.08516 0.00015 0.00000 0.00671 0.00670 0.09186 Item Value Threshold Converged? Maximum Force 0.006045 0.000450 NO RMS Force 0.001611 0.000300 NO Maximum Displacement 0.064947 0.001800 NO RMS Displacement 0.016404 0.001200 NO Predicted change in Energy=-6.735129D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.341115 -0.678322 -1.209522 2 6 0 -0.407556 0.701665 -1.106805 3 8 0 -2.004407 -0.197046 0.369340 4 1 0 -0.093678 1.422021 -1.840146 5 1 0 0.069807 -1.242372 -2.028333 6 6 0 -1.455177 1.040655 -0.118925 7 6 0 -1.402937 -1.270978 -0.363317 8 8 0 -1.844600 2.108448 0.309192 9 8 0 -1.759637 -2.421567 -0.211986 10 6 0 1.340954 -1.344459 0.188320 11 6 0 1.477641 1.403220 0.110513 12 6 0 2.309920 -0.741320 -0.592556 13 6 0 2.360040 0.667026 -0.652656 14 1 0 1.379485 2.473158 -0.048030 15 1 0 1.159620 -2.412246 0.108111 16 6 0 1.024691 0.875296 1.458465 17 1 0 1.798779 1.162508 2.181892 18 1 0 0.102601 1.369599 1.770017 19 6 0 0.867170 -0.682923 1.473411 20 1 0 1.489692 -1.092199 2.278545 21 1 0 -0.161076 -0.960737 1.703050 22 1 0 2.849291 -1.323941 -1.332617 23 1 0 2.924462 1.142847 -1.448326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385399 0.000000 3 O 2.343282 2.353002 0.000000 4 H 2.206888 1.074812 3.339774 0.000000 5 H 1.075853 2.203717 3.338248 2.676029 0.000000 6 C 2.320650 1.479301 1.439431 2.227492 3.344193 7 C 1.481476 2.331283 1.432439 3.338777 2.223077 8 O 3.511843 2.459508 2.311808 2.855970 4.511869 9 O 2.458899 3.519006 2.312217 4.494385 2.834869 10 C 2.286275 2.986847 3.541293 3.718367 2.557300 11 C 3.063198 2.351172 3.840899 2.504889 3.681823 12 C 2.722609 3.119508 4.453638 3.466094 2.707511 13 C 3.068599 2.804824 4.565030 2.828583 3.283818 14 H 3.773772 2.729964 4.330694 2.546915 4.409310 15 H 2.644778 3.691680 3.871229 4.479739 2.668462 16 C 3.375990 2.943143 3.392867 3.525691 4.189759 17 H 4.412425 3.986956 4.426958 4.452587 5.147698 18 H 3.642598 2.997082 2.975862 3.615875 4.609873 19 C 2.942465 3.193669 3.114643 4.041495 3.634691 20 H 3.961030 4.275288 4.081065 5.078580 4.537381 21 H 2.931765 3.274082 2.399973 4.270400 3.749112 22 H 3.257401 3.842020 5.265447 4.056964 2.866393 23 H 3.746689 3.378405 5.421528 3.056244 3.764935 6 7 8 9 10 6 C 0.000000 7 C 2.325103 0.000000 8 O 1.214543 3.473881 0.000000 9 O 3.476829 1.214080 4.560688 0.000000 10 C 3.688023 2.799757 4.699460 3.306671 0.000000 11 C 2.964038 3.958988 3.402074 5.021252 2.752176 12 C 4.192340 3.757445 5.118042 4.419204 1.382910 13 C 3.870446 4.242591 4.547729 5.167721 2.406626 14 H 3.176853 4.675450 3.264252 5.817156 3.825120 15 H 4.337192 2.844545 5.431615 2.936769 1.086041 16 C 2.943680 3.717359 3.327810 4.627332 2.576937 17 H 3.987084 4.759299 4.204286 5.589148 3.235556 18 H 2.470421 3.713544 2.543914 4.665749 3.376595 19 C 3.301447 2.978718 4.062124 3.572613 1.521039 20 H 4.355363 3.921568 5.023942 4.304429 2.110639 21 H 2.999976 2.430708 3.767888 2.890811 2.167428 22 H 5.058933 4.361627 6.042304 4.868554 2.142137 23 H 4.578099 5.072492 5.173509 6.014513 3.372358 11 12 13 14 15 11 C 0.000000 12 C 2.405419 0.000000 13 C 1.379506 1.410518 0.000000 14 H 1.086065 3.390440 2.142235 0.000000 15 H 3.828697 2.146187 3.391415 4.892841 0.000000 16 C 1.516853 2.910661 2.506664 2.224538 3.556627 17 H 2.109901 3.403438 2.931754 2.620336 4.181861 18 H 2.155417 3.861346 3.385113 2.480639 4.263986 19 C 2.565571 2.520547 2.927658 3.540917 2.222640 20 H 3.305695 3.006511 3.527650 4.258740 2.561690 21 H 3.287835 3.379907 3.815100 4.151053 2.528824 22 H 3.376604 1.085384 2.160015 4.269479 2.472871 23 H 2.142676 2.158724 1.085388 2.473360 4.263314 16 17 18 19 20 16 C 0.000000 17 H 1.097748 0.000000 18 H 1.091628 1.757711 0.000000 19 C 1.566232 2.185282 2.210292 0.000000 20 H 2.181695 2.277846 2.871076 1.096942 0.000000 21 H 2.199291 2.928906 2.346162 1.089589 1.753144 22 H 3.994490 4.431453 4.942247 3.494781 3.865579 23 H 3.482836 3.800793 4.286263 4.012783 4.576413 21 22 23 21 H 0.000000 22 H 4.290629 0.000000 23 H 4.886387 2.470644 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 -0.481870 -0.735664 -1.108385 2 6 0 -0.336124 0.639130 -1.197999 3 8 0 -2.007398 0.205869 0.400671 4 1 0 0.061798 1.196045 -2.026689 5 1 0 -0.184523 -1.462347 -1.843897 6 6 0 -1.291746 1.266354 -0.259007 7 6 0 -1.596316 -1.037363 -0.180076 8 8 0 -1.502965 2.429528 0.019429 9 8 0 -2.118233 -2.088056 0.132396 10 6 0 1.119673 -1.455510 0.355833 11 6 0 1.667547 1.202062 -0.104189 12 6 0 2.145824 -1.120392 -0.508545 13 6 0 2.406359 0.242077 -0.764206 14 1 0 1.727627 2.242690 -0.409183 15 1 0 0.776903 -2.483636 0.426195 16 6 0 1.178904 0.938561 1.307419 17 1 0 2.007923 1.199328 1.978074 18 1 0 0.351380 1.606383 1.554138 19 6 0 0.788312 -0.560246 1.540004 20 1 0 1.364705 -0.946729 2.389524 21 1 0 -0.263085 -0.642954 1.813734 22 1 0 2.569547 -1.874249 -1.164454 23 1 0 3.013120 0.512698 -1.622503 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1768880 0.8813980 0.6697573 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 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 815.0510355662 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 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= 402 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= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -609.316508649 A.U. after 14 cycles Convg = 0.5605D-08 -V/T = 2.0082 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 0.000474918 -0.000843259 0.000258568 2 6 0.000788461 0.000693687 0.000580098 3 8 -0.000063611 0.000012744 0.000328111 4 1 -0.000352290 0.000127741 -0.000586451 5 1 -0.000654737 0.000170696 -0.000518139 6 6 -0.000450676 0.000416785 0.000374626 7 6 -0.000219364 -0.000699938 0.000100601 8 8 0.000067758 0.000709604 -0.000171541 9 8 0.000261254 -0.000688882 -0.000336559 10 6 -0.001440538 0.000135567 -0.000617801 11 6 -0.001703530 0.000027933 -0.000612333 12 6 0.001275006 0.000305955 -0.000173289 13 6 0.001204385 -0.000404155 -0.000045911 14 1 0.000164509 0.000101022 0.000184326 15 1 0.000108820 -0.000296971 0.000137043 16 6 0.000298169 -0.000012191 0.000047365 17 1 0.000181565 0.000067948 0.000268048 18 1 -0.000265580 0.000488088 0.000132569 19 6 0.000469825 -0.000182910 0.000309747 20 1 0.000287947 -0.000073408 0.000240857 21 1 -0.000681120 -0.000075409 0.000105347 22 1 0.000143371 -0.000034281 -0.000003235 23 1 0.000105459 0.000053633 -0.000002045 ------------------------------------------------------------------- Cartesian Forces: Max 0.001703530 RMS 0.000494500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001059465 RMS 0.000291678 Search for a saddle point. Step number 6 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 Eigenvalues --- -0.01926 0.00010 0.00164 0.00287 0.00361 Eigenvalues --- 0.00612 0.00930 0.00942 0.01291 0.01437 Eigenvalues --- 0.01808 0.01868 0.01968 0.02193 0.02493 Eigenvalues --- 0.03432 0.03780 0.04248 0.04664 0.05167 Eigenvalues --- 0.05205 0.07482 0.07527 0.08011 0.08569 Eigenvalues --- 0.08876 0.09039 0.09815 0.10684 0.11059 Eigenvalues --- 0.11658 0.12521 0.12582 0.12843 0.15993 Eigenvalues --- 0.18976 0.19702 0.20119 0.20416 0.21612 Eigenvalues --- 0.23934 0.26153 0.26186 0.26530 0.27357 Eigenvalues --- 0.27701 0.27995 0.28470 0.29325 0.30060 Eigenvalues --- 0.31016 0.31890 0.32487 0.33071 0.33105 Eigenvalues --- 0.33864 0.34076 0.36502 0.42646 0.43446 Eigenvalues --- 0.46460 0.77772 0.785001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R9 R6 R11 D3 1 0.41062 0.39215 0.25215 0.23190 -0.19632 D2 R16 R18 D12 R5 1 0.17713 0.15883 0.15624 0.15606 0.15361 RFO step: Lambda0=6.237755150D-05 Lambda=-2.15251759D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.494 Iteration 1 RMS(Cart)= 0.03773562 RMS(Int)= 0.00103516 Iteration 2 RMS(Cart)= 0.00104806 RMS(Int)= 0.00016643 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00016642 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61802 0.00063 0.00000 -0.00265 -0.00289 2.61514 R2 2.03307 -0.00006 0.00000 0.00087 0.00085 2.03392 R3 2.79958 0.00015 0.00000 0.00129 0.00134 2.80093 R4 4.32043 -0.00040 0.00000 0.01496 0.01442 4.33485 R5 5.14499 0.00015 0.00000 0.01103 0.01093 5.15592 R6 4.99791 0.00003 0.00000 0.01410 0.01417 5.01208 R7 2.03110 0.00026 0.00000 0.00146 0.00147 2.03257 R8 2.79547 0.00042 0.00000 0.00187 0.00186 2.79734 R9 4.44307 -0.00048 0.00000 0.04244 0.04201 4.48508 R10 5.30035 0.00011 0.00000 0.05151 0.05145 5.35180 R11 5.15888 -0.00009 0.00000 0.05378 0.05397 5.21285 R12 2.72013 0.00089 0.00000 0.00665 0.00673 2.72686 R13 2.70692 0.00106 0.00000 0.00323 0.00311 2.71003 R14 5.62356 0.00002 0.00000 0.17135 0.17095 5.79451 R15 4.53529 -0.00035 0.00000 -0.12352 -0.12368 4.41162 R16 4.73355 0.00016 0.00000 0.01068 0.01040 4.74395 R17 5.34525 0.00034 0.00000 0.06497 0.06538 5.41063 R18 4.83260 0.00012 0.00000 0.04719 0.04703 4.87963 R19 5.11645 0.00033 0.00000 0.00767 0.00819 5.12465 R20 2.29515 0.00052 0.00000 0.00057 0.00047 2.29563 R21 4.66842 -0.00007 0.00000 0.03464 0.03471 4.70313 R22 2.29428 0.00040 0.00000 0.00021 0.00007 2.29435 R23 4.59337 -0.00004 0.00000 0.01349 0.01375 4.60713 R24 4.80730 0.00010 0.00000 -0.05251 -0.05213 4.75517 R25 5.46284 0.00022 0.00000 0.11477 0.11502 5.57786 R26 2.61332 0.00097 0.00000 0.00030 0.00021 2.61353 R27 2.05232 0.00025 0.00000 0.00111 0.00107 2.05339 R28 2.87435 0.00055 0.00000 0.00324 0.00311 2.87746 R29 2.60689 0.00089 0.00000 -0.00128 -0.00134 2.60555 R30 2.05237 0.00010 0.00000 0.00045 0.00035 2.05272 R31 2.86644 0.00038 0.00000 0.00030 0.00019 2.86663 R32 2.66549 0.00002 0.00000 0.00347 0.00361 2.66910 R33 2.05108 0.00009 0.00000 0.00053 0.00053 2.05161 R34 2.05109 0.00007 0.00000 0.00052 0.00052 2.05161 R35 2.07444 0.00032 0.00000 0.00221 0.00221 2.07665 R36 2.06288 0.00053 0.00000 0.00307 0.00325 2.06612 R37 2.95975 0.00059 0.00000 0.00322 0.00350 2.96325 R38 2.07292 0.00036 0.00000 0.00178 0.00178 2.07470 R39 2.05903 0.00060 0.00000 0.00268 0.00280 2.06182 A1 2.21053 -0.00027 0.00000 -0.00201 -0.00210 2.20843 A2 1.89838 0.00030 0.00000 0.00360 0.00359 1.90197 A3 2.09294 -0.00005 0.00000 -0.00143 -0.00123 2.09172 A4 2.21806 -0.00025 0.00000 0.00016 0.00006 2.21812 A5 1.88782 0.00015 0.00000 -0.00086 -0.00091 1.88691 A6 2.10467 0.00003 0.00000 0.00176 0.00199 2.10666 A7 1.88698 0.00026 0.00000 -0.00058 -0.00070 1.88628 A8 1.87517 -0.00034 0.00000 -0.00026 -0.00025 1.87492 A9 2.29686 -0.00041 0.00000 -0.00116 -0.00120 2.29566 A10 2.11070 0.00075 0.00000 0.00155 0.00156 2.11226 A11 1.86835 -0.00035 0.00000 -0.00204 -0.00198 1.86637 A12 2.29281 -0.00046 0.00000 -0.00210 -0.00207 2.29074 A13 2.12163 0.00081 0.00000 0.00425 0.00415 2.12578 A14 2.09913 0.00003 0.00000 0.00032 0.00029 2.09942 A15 2.10091 -0.00006 0.00000 0.00097 0.00106 2.10197 A16 2.02417 -0.00007 0.00000 -0.00091 -0.00090 2.02327 A17 2.09762 0.00004 0.00000 -0.00055 -0.00060 2.09702 A18 2.09081 -0.00007 0.00000 -0.00176 -0.00161 2.08920 A19 2.03265 -0.00009 0.00000 0.00092 0.00089 2.03354 A20 2.07650 -0.00006 0.00000 0.00007 0.00000 2.07650 A21 2.09334 0.00006 0.00000 0.00016 0.00018 2.09352 A22 2.08203 0.00000 0.00000 0.00017 0.00023 2.08226 A23 2.07892 0.00002 0.00000 0.00097 0.00095 2.07987 A24 2.09928 0.00000 0.00000 0.00124 0.00124 2.10052 A25 2.07994 -0.00002 0.00000 -0.00070 -0.00069 2.07925 A26 1.85876 0.00002 0.00000 0.00157 0.00169 1.86045 A27 1.92651 -0.00016 0.00000 -0.00273 -0.00288 1.92363 A28 1.96576 0.00002 0.00000 -0.00190 -0.00213 1.96363 A29 1.86407 -0.00007 0.00000 0.00080 0.00074 1.86481 A30 1.90174 -0.00003 0.00000 0.00075 0.00072 1.90246 A31 1.94209 0.00021 0.00000 0.00171 0.00204 1.94413 A32 1.97502 -0.00007 0.00000 0.00083 0.00075 1.97577 A33 1.85572 0.00005 0.00000 -0.00031 -0.00024 1.85547 A34 1.94027 -0.00003 0.00000 0.00158 0.00133 1.94160 A35 1.89771 0.00001 0.00000 -0.00041 -0.00046 1.89725 A36 1.92900 0.00007 0.00000 -0.00392 -0.00364 1.92536 A37 1.86057 -0.00002 0.00000 0.00248 0.00250 1.86307 D1 0.04206 -0.00005 0.00000 0.01084 0.01091 0.05296 D2 2.77925 -0.00018 0.00000 0.01404 0.01439 2.79364 D3 -2.67074 0.00002 0.00000 0.01057 0.01032 -2.66042 D4 0.06646 -0.00011 0.00000 0.01376 0.01380 0.08026 D5 -0.11549 0.00014 0.00000 -0.00692 -0.00682 -0.12231 D6 3.05692 0.00006 0.00000 -0.01135 -0.01119 3.04572 D7 -2.86205 0.00028 0.00000 -0.00689 -0.00700 -2.86905 D8 0.31036 0.00020 0.00000 -0.01132 -0.01137 0.29898 D9 0.00644 0.00009 0.00000 -0.01552 -0.01566 -0.00922 D10 3.11493 0.00011 0.00000 -0.01081 -0.01107 3.10386 D11 2.77481 -0.00011 0.00000 -0.01296 -0.01292 2.76189 D12 -0.39988 -0.00009 0.00000 -0.00824 -0.00832 -0.40821 D13 -0.07893 -0.00001 0.00000 0.01118 0.01140 -0.06754 D14 3.09151 0.00000 0.00000 0.00712 0.00744 3.09896 D15 0.11778 -0.00008 0.00000 -0.00327 -0.00349 0.11429 D16 -3.05096 -0.00003 0.00000 0.00051 0.00027 -3.05069 D17 2.94014 0.00011 0.00000 0.00166 0.00170 2.94184 D18 0.06657 0.00007 0.00000 -0.00004 -0.00009 0.06649 D19 -0.57807 -0.00021 0.00000 0.00263 0.00290 -0.57517 D20 2.83155 -0.00025 0.00000 0.00093 0.00111 2.83266 D21 0.46601 0.00024 0.00000 -0.02280 -0.02303 0.44298 D22 -1.61600 0.00023 0.00000 -0.02257 -0.02273 -1.63873 D23 2.64890 0.00025 0.00000 -0.02614 -0.02625 2.62264 D24 -3.03670 -0.00005 0.00000 -0.02163 -0.02166 -3.05836 D25 1.16447 -0.00006 0.00000 -0.02140 -0.02136 1.14311 D26 -0.85382 -0.00004 0.00000 -0.02498 -0.02488 -0.87870 D27 -2.95447 -0.00016 0.00000 -0.00583 -0.00582 -2.96029 D28 -0.05336 -0.00014 0.00000 0.00117 0.00127 -0.05209 D29 0.57139 0.00024 0.00000 -0.00193 -0.00214 0.56925 D30 -2.81068 0.00026 0.00000 0.00507 0.00494 -2.80575 D31 1.46488 -0.00020 0.00000 -0.01744 -0.01730 1.44758 D32 -2.80115 -0.00036 0.00000 -0.01701 -0.01695 -2.81810 D33 -0.61872 -0.00019 0.00000 -0.01828 -0.01805 -0.63678 D34 -1.30633 0.00015 0.00000 -0.01339 -0.01346 -1.31979 D35 0.71082 0.00000 0.00000 -0.01297 -0.01311 0.69771 D36 2.89325 0.00017 0.00000 -0.01423 -0.01421 2.87904 D37 0.04573 -0.00004 0.00000 0.01064 0.01065 0.05638 D38 -2.85807 -0.00006 0.00000 0.00345 0.00339 -2.85468 D39 2.92105 0.00002 0.00000 0.01232 0.01242 2.93347 D40 0.01725 0.00000 0.00000 0.00513 0.00516 0.02241 D41 0.10691 -0.00004 0.00000 0.02833 0.02834 0.13526 D42 2.16459 -0.00001 0.00000 0.02818 0.02819 2.19278 D43 -2.08204 0.00001 0.00000 0.02871 0.02888 -2.05316 D44 -1.95155 -0.00005 0.00000 0.02705 0.02706 -1.92449 D45 0.10613 -0.00003 0.00000 0.02690 0.02691 0.13303 D46 2.14268 -0.00001 0.00000 0.02743 0.02760 2.17028 D47 2.28082 -0.00007 0.00000 0.02460 0.02449 2.30531 D48 -1.94469 -0.00004 0.00000 0.02445 0.02434 -1.92035 D49 0.09186 -0.00003 0.00000 0.02498 0.02503 0.11689 Item Value Threshold Converged? Maximum Force 0.001059 0.000450 NO RMS Force 0.000292 0.000300 YES Maximum Displacement 0.136141 0.001800 NO RMS Displacement 0.038313 0.001200 NO Predicted change in Energy=-6.623969D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.342862 -0.671494 -1.224812 2 6 0 -0.426339 0.703341 -1.090794 3 8 0 -2.009957 -0.253719 0.368310 4 1 0 -0.127649 1.444559 -1.810707 5 1 0 0.077807 -1.209808 -2.056488 6 6 0 -1.467758 1.005075 -0.082998 7 6 0 -1.398019 -1.301446 -0.396150 8 8 0 -1.859280 2.057555 0.380380 9 8 0 -1.742658 -2.460209 -0.284029 10 6 0 1.327566 -1.337021 0.199530 11 6 0 1.501722 1.410847 0.098765 12 6 0 2.307528 -0.752774 -0.582184 13 6 0 2.372159 0.656095 -0.658708 14 1 0 1.419199 2.480870 -0.069117 15 1 0 1.136857 -2.404636 0.132107 16 6 0 1.047805 0.900931 1.453421 17 1 0 1.836252 1.169579 2.170218 18 1 0 0.140905 1.423553 1.769340 19 6 0 0.848006 -0.654247 1.473268 20 1 0 1.445229 -1.075520 2.292539 21 1 0 -0.193768 -0.899640 1.685221 22 1 0 2.847163 -1.349834 -1.310872 23 1 0 2.944064 1.116273 -1.458603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383872 0.000000 3 O 2.343454 2.356437 0.000000 4 H 2.206189 1.075590 3.342955 0.000000 5 H 1.076303 2.201560 3.339537 2.673627 0.000000 6 C 2.319486 1.480287 1.442990 2.230251 3.345017 7 C 1.482186 2.333638 1.434085 3.339964 2.223327 8 O 3.510537 2.459993 2.316212 2.859226 4.512903 9 O 2.458455 3.520173 2.316374 4.492907 2.831820 10 C 2.293906 2.983991 3.512989 3.727720 2.582189 11 C 3.080664 2.373401 3.895552 2.510393 3.679740 12 C 2.728396 3.138946 4.448951 3.502518 2.711846 13 C 3.074786 2.832053 4.591892 2.863183 3.271000 14 H 3.791819 2.758522 4.407769 2.549474 4.401145 15 H 2.652278 3.687627 3.818988 4.493306 2.709087 16 C 3.402853 2.947062 3.443921 3.511660 4.208988 17 H 4.434446 3.996360 4.479506 4.447503 5.159327 18 H 3.686218 3.003471 3.066324 3.590168 4.644947 19 C 2.949254 3.168819 3.090196 4.017634 3.655275 20 H 3.966392 4.256061 4.039347 5.065706 4.560912 21 H 2.922768 3.214016 2.334527 4.209651 3.764352 22 H 3.262485 3.870372 5.254782 4.111930 2.871391 23 H 3.748953 3.415466 5.454980 3.109207 3.739459 6 7 8 9 10 6 C 0.000000 7 C 2.328727 0.000000 8 O 1.214793 3.478311 0.000000 9 O 3.481979 1.214116 4.567847 0.000000 10 C 3.657741 2.790145 4.659596 3.304792 0.000000 11 C 3.002582 4.001246 3.434221 5.065334 2.755225 12 C 4.194282 3.750563 5.117300 4.405477 1.383021 13 C 3.898486 4.256189 4.576994 5.175274 2.408374 14 H 3.242327 4.727534 3.336115 5.870075 3.828428 15 H 4.296093 2.814547 5.380485 2.909959 1.086607 16 C 2.949489 3.775372 3.307618 4.701348 2.580492 17 H 4.002565 4.811727 4.201068 5.657498 3.228841 18 H 2.488790 3.805687 2.516328 4.779931 3.390168 19 C 3.246240 2.993028 3.984679 3.614019 1.522684 20 H 4.296224 3.919713 4.938854 4.326510 2.112561 21 H 2.894407 2.437986 3.636144 2.951674 2.170953 22 H 5.066736 4.342882 6.051548 4.832576 2.142581 23 H 4.622643 5.082111 5.228764 6.011340 3.373592 11 12 13 14 15 11 C 0.000000 12 C 2.407129 0.000000 13 C 1.378795 1.412426 0.000000 14 H 1.086252 3.392465 2.141391 0.000000 15 H 3.833034 2.146934 3.394029 4.897793 0.000000 16 C 1.516954 2.909524 2.504985 2.225368 3.560979 17 H 2.112117 3.390170 2.924668 2.628314 4.173494 18 H 2.154717 3.867857 3.385691 2.476263 4.281061 19 C 2.565388 2.522854 2.930079 3.540363 2.223962 20 H 3.316302 3.018569 3.545075 4.269193 2.555212 21 H 3.275650 3.379227 3.807663 4.136086 2.539239 22 H 3.379149 1.085667 2.162105 4.272625 2.473852 23 H 2.143016 2.160238 1.085665 2.473461 4.265343 16 17 18 19 20 16 C 0.000000 17 H 1.098917 0.000000 18 H 1.093346 1.760513 0.000000 19 C 1.568085 2.188311 2.214702 0.000000 20 H 2.183672 2.282176 2.867118 1.097885 0.000000 21 H 2.199384 2.939025 2.348683 1.091070 1.756723 22 H 3.993113 4.414450 4.950072 3.497414 3.876241 23 H 3.481674 3.794526 4.286226 4.015478 4.595816 21 22 23 21 H 0.000000 22 H 4.292611 0.000000 23 H 4.877860 2.472427 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 -0.508275 -0.743572 -1.098110 2 6 0 -0.329333 0.624298 -1.207726 3 8 0 -2.011492 0.250828 0.399650 4 1 0 0.076865 1.160113 -2.047249 5 1 0 -0.224675 -1.486967 -1.822929 6 6 0 -1.260343 1.287052 -0.266861 7 6 0 -1.632672 -1.009666 -0.169778 8 8 0 -1.432400 2.458476 0.004957 9 8 0 -2.183079 -2.045092 0.144902 10 6 0 1.057690 -1.458228 0.418145 11 6 0 1.737247 1.147552 -0.164419 12 6 0 2.101383 -1.213967 -0.455804 13 6 0 2.424718 0.122444 -0.778924 14 1 0 1.849751 2.168588 -0.517650 15 1 0 0.669121 -2.465667 0.539787 16 6 0 1.243966 0.974106 1.259568 17 1 0 2.093270 1.207782 1.916604 18 1 0 0.461976 1.705672 1.480266 19 6 0 0.758667 -0.487866 1.552848 20 1 0 1.295230 -0.867172 2.432380 21 1 0 -0.302517 -0.491022 1.806448 22 1 0 2.494449 -2.018962 -1.069119 23 1 0 3.043999 0.321016 -1.648250 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1783122 0.8765644 0.6661706 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 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 814.0330173647 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 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= 402 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= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -609.316480807 A.U. after 13 cycles Convg = 0.5152D-08 -V/T = 2.0082 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 -0.000052612 -0.000358876 -0.000179731 2 6 -0.000134039 0.000199482 0.000166790 3 8 0.000074588 0.000157732 -0.000029516 4 1 -0.000106346 -0.000069909 0.000205581 5 1 -0.000265400 0.000059575 0.000049281 6 6 -0.000180232 0.000073340 -0.000418498 7 6 0.000043836 0.000254626 -0.000227385 8 8 -0.000045725 -0.000214864 -0.000061783 9 8 0.000028041 -0.000081301 0.000115280 10 6 -0.000136913 0.000014648 0.000266587 11 6 -0.000156115 -0.000062794 0.000053890 12 6 0.000192800 -0.000019240 -0.000241652 13 6 0.000437900 -0.000030290 -0.000007156 14 1 0.000075224 -0.000041284 0.000043434 15 1 0.000120532 0.000083609 0.000018102 16 6 -0.000124620 0.000126184 0.000358044 17 1 -0.000261977 -0.000082192 -0.000276951 18 1 0.000415514 -0.000565260 -0.000104847 19 6 -0.000092472 0.000235462 0.000528592 20 1 -0.000205150 0.000185308 -0.000214329 21 1 0.000607568 0.000066943 -0.000128411 22 1 -0.000102446 0.000086894 0.000043785 23 1 -0.000131960 -0.000017794 0.000040892 ------------------------------------------------------------------- Cartesian Forces: Max 0.000607568 RMS 0.000207504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000552898 RMS 0.000124578 Search for a saddle point. Step number 7 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 Eigenvalues --- -0.02046 0.00087 0.00166 0.00287 0.00389 Eigenvalues --- 0.00611 0.00936 0.00975 0.01296 0.01437 Eigenvalues --- 0.01808 0.01883 0.01965 0.02191 0.02494 Eigenvalues --- 0.03430 0.03779 0.04246 0.04660 0.05157 Eigenvalues --- 0.05203 0.07470 0.07520 0.07977 0.08563 Eigenvalues --- 0.08873 0.09030 0.09809 0.10652 0.11055 Eigenvalues --- 0.11653 0.12519 0.12576 0.12813 0.15982 Eigenvalues --- 0.18958 0.19695 0.20079 0.20340 0.21618 Eigenvalues --- 0.23910 0.26101 0.26135 0.26510 0.27339 Eigenvalues --- 0.27654 0.27977 0.28457 0.29326 0.30042 Eigenvalues --- 0.30852 0.31846 0.32473 0.33063 0.33101 Eigenvalues --- 0.33835 0.34073 0.36469 0.42613 0.43401 Eigenvalues --- 0.46450 0.77407 0.783051000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R9 R6 R11 D3 1 0.41077 0.40054 0.25448 0.24639 -0.18878 D2 R18 R16 R5 D12 1 0.17644 0.17050 0.16174 0.15682 0.15190 RFO step: Lambda0=1.851973147D-07 Lambda=-4.05163694D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01894260 RMS(Int)= 0.00026703 Iteration 2 RMS(Cart)= 0.00021639 RMS(Int)= 0.00004088 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61514 0.00014 0.00000 0.00106 0.00100 2.61614 R2 2.03392 -0.00022 0.00000 -0.00048 -0.00050 2.03342 R3 2.80093 -0.00019 0.00000 -0.00139 -0.00137 2.79956 R4 4.33485 0.00007 0.00000 0.01410 0.01396 4.34882 R5 5.15592 0.00009 0.00000 0.01241 0.01239 5.16831 R6 5.01208 -0.00008 0.00000 0.01440 0.01440 5.02648 R7 2.03257 -0.00020 0.00000 -0.00025 -0.00023 2.03234 R8 2.79734 -0.00023 0.00000 0.00020 0.00020 2.79754 R9 4.48508 0.00005 0.00000 -0.01482 -0.01492 4.47016 R10 5.35180 0.00015 0.00000 -0.01275 -0.01276 5.33905 R11 5.21285 -0.00003 0.00000 -0.01771 -0.01766 5.19519 R12 2.72686 -0.00014 0.00000 -0.00264 -0.00262 2.72424 R13 2.71003 -0.00013 0.00000 0.00037 0.00035 2.71037 R14 5.79451 -0.00020 0.00000 -0.07921 -0.07931 5.71520 R15 4.41162 0.00018 0.00000 0.06148 0.06145 4.47306 R16 4.74395 -0.00006 0.00000 0.00464 0.00454 4.74849 R17 5.41063 0.00005 0.00000 -0.01453 -0.01443 5.39620 R18 4.87963 0.00007 0.00000 0.00065 0.00065 4.88028 R19 5.12465 0.00008 0.00000 0.01897 0.01909 5.14374 R20 2.29563 -0.00023 0.00000 -0.00019 -0.00021 2.29541 R21 4.70313 0.00009 0.00000 -0.00525 -0.00521 4.69792 R22 2.29435 0.00003 0.00000 0.00026 0.00024 2.29459 R23 4.60713 0.00007 0.00000 -0.00518 -0.00511 4.60201 R24 4.75517 0.00018 0.00000 0.04608 0.04617 4.80134 R25 5.57786 0.00006 0.00000 -0.05536 -0.05532 5.52253 R26 2.61353 0.00009 0.00000 -0.00035 -0.00038 2.61315 R27 2.05339 -0.00006 0.00000 -0.00030 -0.00030 2.05309 R28 2.87746 -0.00006 0.00000 -0.00074 -0.00076 2.87670 R29 2.60555 0.00006 0.00000 0.00121 0.00118 2.60673 R30 2.05272 -0.00005 0.00000 -0.00005 -0.00007 2.05264 R31 2.86663 -0.00008 0.00000 0.00079 0.00075 2.86738 R32 2.66910 -0.00008 0.00000 -0.00052 -0.00049 2.66861 R33 2.05161 -0.00013 0.00000 -0.00033 -0.00033 2.05128 R34 2.05161 -0.00011 0.00000 -0.00033 -0.00033 2.05128 R35 2.07665 -0.00039 0.00000 -0.00123 -0.00123 2.07542 R36 2.06612 -0.00055 0.00000 -0.00193 -0.00189 2.06424 R37 2.96325 -0.00049 0.00000 -0.00183 -0.00176 2.96149 R38 2.07470 -0.00035 0.00000 -0.00087 -0.00087 2.07383 R39 2.06182 -0.00046 0.00000 -0.00129 -0.00127 2.06055 A1 2.20843 0.00010 0.00000 0.00112 0.00111 2.20954 A2 1.90197 -0.00008 0.00000 -0.00078 -0.00079 1.90118 A3 2.09172 -0.00001 0.00000 0.00020 0.00024 2.09196 A4 2.21812 0.00009 0.00000 -0.00030 -0.00033 2.21779 A5 1.88691 -0.00001 0.00000 0.00059 0.00056 1.88746 A6 2.10666 -0.00010 0.00000 -0.00274 -0.00268 2.10398 A7 1.88628 0.00000 0.00000 0.00032 0.00028 1.88656 A8 1.87492 0.00003 0.00000 -0.00031 -0.00031 1.87461 A9 2.29566 0.00006 0.00000 -0.00035 -0.00035 2.29531 A10 2.11226 -0.00010 0.00000 0.00064 0.00065 2.11291 A11 1.86637 0.00005 0.00000 0.00061 0.00061 1.86698 A12 2.29074 0.00004 0.00000 0.00059 0.00059 2.29134 A13 2.12578 -0.00009 0.00000 -0.00121 -0.00123 2.12455 A14 2.09942 -0.00010 0.00000 -0.00040 -0.00041 2.09902 A15 2.10197 0.00011 0.00000 -0.00008 -0.00006 2.10191 A16 2.02327 0.00000 0.00000 0.00057 0.00057 2.02384 A17 2.09702 -0.00006 0.00000 -0.00028 -0.00029 2.09673 A18 2.08920 0.00014 0.00000 -0.00043 -0.00039 2.08881 A19 2.03354 -0.00006 0.00000 -0.00113 -0.00114 2.03240 A20 2.07650 -0.00009 0.00000 0.00028 0.00026 2.07677 A21 2.09352 0.00004 0.00000 0.00009 0.00010 2.09362 A22 2.08226 0.00006 0.00000 -0.00018 -0.00017 2.08209 A23 2.07987 -0.00011 0.00000 -0.00077 -0.00078 2.07909 A24 2.10052 0.00001 0.00000 -0.00069 -0.00070 2.09983 A25 2.07925 0.00009 0.00000 0.00027 0.00027 2.07951 A26 1.86045 0.00001 0.00000 -0.00146 -0.00143 1.85902 A27 1.92363 0.00006 0.00000 0.00254 0.00249 1.92612 A28 1.96363 0.00001 0.00000 0.00120 0.00116 1.96478 A29 1.86481 0.00005 0.00000 -0.00038 -0.00038 1.86443 A30 1.90246 -0.00001 0.00000 -0.00034 -0.00035 1.90211 A31 1.94413 -0.00012 0.00000 -0.00167 -0.00160 1.94253 A32 1.97577 0.00002 0.00000 -0.00039 -0.00040 1.97537 A33 1.85547 0.00007 0.00000 0.00044 0.00046 1.85593 A34 1.94160 -0.00015 0.00000 -0.00110 -0.00116 1.94044 A35 1.89725 -0.00005 0.00000 0.00045 0.00044 1.89769 A36 1.92536 0.00007 0.00000 0.00123 0.00129 1.92664 A37 1.86307 0.00005 0.00000 -0.00066 -0.00065 1.86242 D1 0.05296 0.00000 0.00000 -0.00325 -0.00322 0.04974 D2 2.79364 -0.00007 0.00000 -0.01040 -0.01031 2.78334 D3 -2.66042 -0.00002 0.00000 -0.00457 -0.00461 -2.66503 D4 0.08026 -0.00009 0.00000 -0.01172 -0.01170 0.06856 D5 -0.12231 0.00006 0.00000 0.00637 0.00639 -0.11592 D6 3.04572 0.00012 0.00000 0.00732 0.00735 3.05307 D7 -2.86905 0.00000 0.00000 0.00487 0.00484 -2.86421 D8 0.29898 0.00007 0.00000 0.00582 0.00580 0.30478 D9 -0.00922 0.00009 0.00000 0.01282 0.01277 0.00355 D10 3.10386 -0.00006 0.00000 0.01204 0.01197 3.11583 D11 2.76189 0.00007 0.00000 0.00681 0.00681 2.76870 D12 -0.40821 -0.00008 0.00000 0.00603 0.00601 -0.40220 D13 -0.06754 -0.00005 0.00000 -0.00875 -0.00870 -0.07623 D14 3.09896 0.00008 0.00000 -0.00806 -0.00798 3.09097 D15 0.11429 0.00001 0.00000 0.00193 0.00188 0.11617 D16 -3.05069 -0.00005 0.00000 0.00112 0.00106 -3.04964 D17 2.94184 0.00010 0.00000 0.00077 0.00078 2.94262 D18 0.06649 0.00005 0.00000 0.00000 0.00000 0.06648 D19 -0.57517 0.00011 0.00000 0.00116 0.00123 -0.57395 D20 2.83266 0.00007 0.00000 0.00040 0.00044 2.83310 D21 0.44298 -0.00002 0.00000 0.00903 0.00897 0.45195 D22 -1.63873 -0.00002 0.00000 0.00840 0.00836 -1.63037 D23 2.62264 -0.00004 0.00000 0.00949 0.00946 2.63211 D24 -3.05836 -0.00003 0.00000 0.00921 0.00920 -3.04916 D25 1.14311 -0.00002 0.00000 0.00859 0.00859 1.15170 D26 -0.87870 -0.00004 0.00000 0.00968 0.00969 -0.86900 D27 -2.96029 0.00000 0.00000 -0.00086 -0.00086 -2.96114 D28 -0.05209 -0.00005 0.00000 -0.00665 -0.00663 -0.05872 D29 0.56925 -0.00002 0.00000 0.00477 0.00471 0.57396 D30 -2.80575 -0.00007 0.00000 -0.00103 -0.00106 -2.80680 D31 1.44758 0.00003 0.00000 0.00476 0.00480 1.45238 D32 -2.81810 0.00013 0.00000 0.00480 0.00482 -2.81328 D33 -0.63678 0.00002 0.00000 0.00543 0.00549 -0.63128 D34 -1.31979 0.00002 0.00000 0.01001 0.01000 -1.30979 D35 0.69771 0.00012 0.00000 0.01005 0.01002 0.70773 D36 2.87904 0.00001 0.00000 0.01068 0.01069 2.88972 D37 0.05638 -0.00008 0.00000 -0.00864 -0.00863 0.04775 D38 -2.85468 -0.00002 0.00000 -0.00279 -0.00280 -2.85749 D39 2.93347 -0.00003 0.00000 -0.00784 -0.00781 2.92566 D40 0.02241 0.00003 0.00000 -0.00199 -0.00198 0.02042 D41 0.13526 -0.00004 0.00000 -0.01122 -0.01122 0.12403 D42 2.19278 0.00003 0.00000 -0.01061 -0.01060 2.18217 D43 -2.05316 0.00009 0.00000 -0.01044 -0.01040 -2.06357 D44 -1.92449 -0.00005 0.00000 -0.00992 -0.00992 -1.93441 D45 0.13303 0.00001 0.00000 -0.00930 -0.00930 0.12374 D46 2.17028 0.00008 0.00000 -0.00913 -0.00910 2.16118 D47 2.30531 -0.00005 0.00000 -0.00825 -0.00829 2.29703 D48 -1.92035 0.00002 0.00000 -0.00763 -0.00766 -1.92801 D49 0.11689 0.00009 0.00000 -0.00747 -0.00746 0.10943 Item Value Threshold Converged? Maximum Force 0.000553 0.000450 NO RMS Force 0.000125 0.000300 YES Maximum Displacement 0.075179 0.001800 NO RMS Displacement 0.018886 0.001200 NO Predicted change in Energy=-2.058416D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.347346 -0.673708 -1.220937 2 6 0 -0.420486 0.703466 -1.100066 3 8 0 -2.008750 -0.225530 0.369997 4 1 0 -0.116657 1.435124 -1.827386 5 1 0 0.065898 -1.224046 -2.048112 6 6 0 -1.465774 1.023759 -0.101892 7 6 0 -1.402401 -1.286603 -0.380731 8 8 0 -1.858309 2.084688 0.340597 9 8 0 -1.751398 -2.442160 -0.249310 10 6 0 1.338204 -1.342053 0.196170 11 6 0 1.490292 1.406522 0.104202 12 6 0 2.311795 -0.748046 -0.585795 13 6 0 2.369093 0.661298 -0.654188 14 1 0 1.402885 2.477107 -0.057244 15 1 0 1.153597 -2.410217 0.123225 16 6 0 1.038314 0.887904 1.456645 17 1 0 1.821080 1.165916 2.175095 18 1 0 0.124389 1.396072 1.772442 19 6 0 0.859342 -0.668891 1.474797 20 1 0 1.467392 -1.084035 2.288595 21 1 0 -0.176669 -0.929647 1.693095 22 1 0 2.852025 -1.337826 -1.319693 23 1 0 2.937453 1.129237 -1.451865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384402 0.000000 3 O 2.343543 2.355144 0.000000 4 H 2.206393 1.075467 3.341598 0.000000 5 H 1.076039 2.202422 3.338929 2.674552 0.000000 6 C 2.320461 1.480394 1.441606 2.228602 3.344610 7 C 1.481461 2.332804 1.434268 3.339722 2.222605 8 O 3.511431 2.459800 2.315298 2.855772 4.511787 9 O 2.458220 3.519954 2.315862 4.494000 2.832324 10 C 2.301294 2.992886 3.532554 3.731503 2.582535 11 C 3.075753 2.365506 3.870081 2.512794 3.685273 12 C 2.734952 3.136355 4.455746 3.493589 2.721947 13 C 3.079364 2.825303 4.582676 2.855548 3.286678 14 H 3.787496 2.749175 4.373332 2.555022 4.410172 15 H 2.659899 3.697188 3.851517 4.495005 2.702738 16 C 3.395310 2.949388 3.421277 3.523956 4.205858 17 H 4.429370 3.995642 4.456691 4.455014 5.160238 18 H 3.669720 3.004646 3.024355 3.608101 4.633041 19 C 2.953489 3.186101 3.105334 4.035327 3.653579 20 H 3.972211 4.271097 4.062217 5.079043 4.559695 21 H 2.930225 3.244728 2.367042 4.241407 3.760604 22 H 3.269064 3.863216 5.264920 4.093908 2.882021 23 H 3.754176 3.403057 5.442379 3.092277 3.760223 6 7 8 9 10 6 C 0.000000 7 C 2.327991 0.000000 8 O 1.214681 3.477609 0.000000 9 O 3.480792 1.214242 4.566374 0.000000 10 C 3.680788 2.801215 4.688401 3.309733 0.000000 11 C 2.987860 3.981928 3.424751 5.044391 2.754315 12 C 4.200415 3.758636 5.125656 4.415064 1.382821 13 C 3.891351 4.253617 4.570182 5.174343 2.408165 14 H 3.216118 4.705293 3.308724 5.846844 3.828105 15 H 4.324809 2.837182 5.415071 2.928959 1.086450 16 C 2.952618 3.749869 3.326902 4.667130 2.579038 17 H 4.001036 4.789355 4.212769 5.626594 3.230979 18 H 2.486034 3.763507 2.540760 4.726319 3.384569 19 C 3.279814 2.989989 4.031653 3.596248 1.522282 20 H 4.331361 3.924544 4.989567 4.318111 2.112228 21 H 2.949503 2.435281 3.707206 2.922398 2.169263 22 H 5.069863 4.357111 6.054536 4.853533 2.142315 23 H 4.606730 5.081135 5.208180 6.015508 3.373557 11 12 13 14 15 11 C 0.000000 12 C 2.406892 0.000000 13 C 1.379422 1.412166 0.000000 14 H 1.086213 3.392212 2.141743 0.000000 15 H 3.831607 2.146379 3.393524 4.897004 0.000000 16 C 1.517350 2.910266 2.505581 2.224936 3.559340 17 H 2.110903 3.395080 2.925713 2.622489 4.176653 18 H 2.156114 3.865653 3.386314 2.480109 4.273994 19 C 2.565924 2.522286 2.929390 3.541171 2.223859 20 H 3.312849 3.014635 3.538251 4.264840 2.558526 21 H 3.280400 3.379168 3.810741 4.143024 2.534993 22 H 3.378348 1.085492 2.161624 4.271709 2.473195 23 H 2.143013 2.160027 1.085490 2.473180 4.265065 16 17 18 19 20 16 C 0.000000 17 H 1.098264 0.000000 18 H 1.092347 1.758938 0.000000 19 C 1.567153 2.186749 2.211972 0.000000 20 H 2.182840 2.280407 2.867229 1.097423 0.000000 21 H 2.198996 2.935082 2.346465 1.090397 1.755389 22 H 3.993929 4.420985 4.947272 3.496775 3.873159 23 H 3.482011 3.795058 4.287270 4.014617 4.588103 21 22 23 21 H 0.000000 22 H 4.291444 0.000000 23 H 4.881345 2.472077 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 -0.499358 -0.738224 -1.106924 2 6 0 -0.339434 0.633585 -1.202488 3 8 0 -2.010308 0.221965 0.405446 4 1 0 0.057228 1.183421 -2.037334 5 1 0 -0.210413 -1.470423 -1.840584 6 6 0 -1.283809 1.274582 -0.259703 7 6 0 -1.613081 -1.028414 -0.174113 8 8 0 -1.480467 2.441570 0.014004 9 8 0 -2.144079 -2.074603 0.138800 10 6 0 1.098004 -1.456413 0.385924 11 6 0 1.699991 1.180169 -0.135900 12 6 0 2.130223 -1.161957 -0.485864 13 6 0 2.417806 0.190202 -0.774265 14 1 0 1.785790 2.212641 -0.462241 15 1 0 0.736777 -2.476519 0.482215 16 6 0 1.213170 0.958454 1.284029 17 1 0 2.054396 1.207088 1.944865 18 1 0 0.406907 1.655774 1.522581 19 6 0 0.779589 -0.524443 1.546694 20 1 0 1.336973 -0.906675 2.411309 21 1 0 -0.277537 -0.570163 1.810055 22 1 0 2.540872 -1.939704 -1.122080 23 1 0 3.029219 0.427858 -1.639125 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1760262 0.8766739 0.6665710 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 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 813.9038849936 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 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= 402 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= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -609.316521021 A.U. after 13 cycles Convg = 0.4413D-08 -V/T = 2.0082 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 0.000121682 -0.000008470 0.000020440 2 6 0.000064731 0.000049643 0.000034202 3 8 0.000057829 0.000067508 0.000053910 4 1 -0.000020871 -0.000063086 -0.000004569 5 1 -0.000064504 0.000042319 -0.000062054 6 6 -0.000026335 -0.000033723 0.000086796 7 6 -0.000042784 -0.000082543 0.000027245 8 8 0.000016427 -0.000068897 -0.000009299 9 8 0.000078071 0.000004878 -0.000004997 10 6 -0.000122817 0.000087429 -0.000117066 11 6 -0.000015065 -0.000051705 -0.000039170 12 6 0.000124947 0.000009665 0.000038499 13 6 -0.000089954 0.000023517 -0.000022751 14 1 -0.000046433 -0.000022944 -0.000012400 15 1 -0.000001081 0.000015579 0.000017067 16 6 0.000001376 -0.000073764 -0.000034287 17 1 -0.000021274 0.000009933 0.000015402 18 1 -0.000046944 0.000058082 -0.000062476 19 6 -0.000007979 -0.000019543 0.000040369 20 1 0.000000077 0.000016562 -0.000016460 21 1 0.000011290 0.000002910 0.000031757 22 1 0.000018494 0.000017829 0.000009684 23 1 0.000011115 0.000018821 0.000010158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000124947 RMS 0.000049744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000088370 RMS 0.000028253 Search for a saddle point. Step number 8 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 Eigenvalues --- -0.01962 0.00058 0.00188 0.00287 0.00418 Eigenvalues --- 0.00609 0.00925 0.00952 0.01299 0.01437 Eigenvalues --- 0.01808 0.01876 0.01971 0.02194 0.02501 Eigenvalues --- 0.03431 0.03780 0.04247 0.04662 0.05168 Eigenvalues --- 0.05203 0.07483 0.07524 0.08000 0.08567 Eigenvalues --- 0.08876 0.09037 0.09814 0.10670 0.11059 Eigenvalues --- 0.11658 0.12521 0.12580 0.12829 0.15988 Eigenvalues --- 0.18967 0.19700 0.20100 0.20381 0.21614 Eigenvalues --- 0.23925 0.26130 0.26168 0.26520 0.27351 Eigenvalues --- 0.27679 0.28003 0.28463 0.29327 0.30053 Eigenvalues --- 0.30944 0.31868 0.32486 0.33068 0.33105 Eigenvalues --- 0.33852 0.34085 0.36487 0.42631 0.43430 Eigenvalues --- 0.46466 0.77607 0.784251000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R9 R6 R11 D3 1 0.40485 0.40306 0.24735 0.24682 -0.19028 D2 R18 R16 D12 R5 1 0.18039 0.16702 0.15671 0.14970 0.14915 RFO step: Lambda0=5.117130950D-07 Lambda=-3.92272683D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00352537 RMS(Int)= 0.00000684 Iteration 2 RMS(Cart)= 0.00000884 RMS(Int)= 0.00000188 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000188 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61614 -0.00007 0.00000 -0.00087 -0.00087 2.61527 R2 2.03342 -0.00002 0.00000 0.00017 0.00017 2.03359 R3 2.79956 0.00002 0.00000 0.00051 0.00051 2.80006 R4 4.34882 -0.00005 0.00000 -0.00252 -0.00252 4.34629 R5 5.16831 -0.00003 0.00000 0.00081 0.00081 5.16912 R6 5.02648 -0.00001 0.00000 -0.00336 -0.00336 5.02312 R7 2.03234 -0.00005 0.00000 -0.00034 -0.00034 2.03200 R8 2.79754 0.00003 0.00000 -0.00071 -0.00071 2.79683 R9 4.47016 -0.00004 0.00000 0.00744 0.00744 4.47760 R10 5.33905 0.00000 0.00000 0.00397 0.00398 5.34302 R11 5.19519 -0.00004 0.00000 0.00449 0.00449 5.19968 R12 2.72424 -0.00005 0.00000 0.00005 0.00005 2.72429 R13 2.71037 0.00006 0.00000 -0.00024 -0.00024 2.71014 R14 5.71520 -0.00001 0.00000 -0.02625 -0.02625 5.68896 R15 4.47306 -0.00009 0.00000 -0.00157 -0.00157 4.47150 R16 4.74849 0.00001 0.00000 0.00656 0.00656 4.75506 R17 5.39620 0.00004 0.00000 0.00202 0.00203 5.39823 R18 4.88028 0.00005 0.00000 0.00097 0.00097 4.88125 R19 5.14374 -0.00001 0.00000 0.00593 0.00593 5.14966 R20 2.29541 -0.00005 0.00000 -0.00006 -0.00006 2.29535 R21 4.69792 -0.00004 0.00000 -0.01648 -0.01649 4.68144 R22 2.29459 -0.00004 0.00000 -0.00022 -0.00022 2.29437 R23 4.60201 0.00001 0.00000 -0.00342 -0.00341 4.59860 R24 4.80134 -0.00004 0.00000 -0.01156 -0.01156 4.78978 R25 5.52253 -0.00001 0.00000 -0.01395 -0.01395 5.50858 R26 2.61315 0.00005 0.00000 -0.00019 -0.00019 2.61296 R27 2.05309 -0.00001 0.00000 -0.00008 -0.00008 2.05301 R28 2.87670 0.00003 0.00000 0.00026 0.00026 2.87696 R29 2.60673 -0.00006 0.00000 -0.00102 -0.00102 2.60571 R30 2.05264 0.00000 0.00000 -0.00006 -0.00006 2.05259 R31 2.86738 -0.00001 0.00000 -0.00014 -0.00014 2.86723 R32 2.66861 -0.00003 0.00000 0.00043 0.00044 2.66904 R33 2.05128 0.00000 0.00000 0.00000 0.00000 2.05128 R34 2.05128 0.00000 0.00000 0.00004 0.00004 2.05132 R35 2.07542 0.00000 0.00000 0.00015 0.00015 2.07557 R36 2.06424 0.00001 0.00000 0.00043 0.00043 2.06467 R37 2.96149 -0.00002 0.00000 0.00015 0.00015 2.96164 R38 2.07383 -0.00002 0.00000 0.00004 0.00004 2.07387 R39 2.06055 -0.00004 0.00000 0.00008 0.00008 2.06064 A1 2.20954 -0.00003 0.00000 -0.00046 -0.00046 2.20908 A2 1.90118 0.00001 0.00000 -0.00026 -0.00026 1.90092 A3 2.09196 0.00002 0.00000 0.00052 0.00052 2.09248 A4 2.21779 -0.00005 0.00000 0.00000 0.00000 2.21779 A5 1.88746 0.00000 0.00000 0.00053 0.00053 1.88799 A6 2.10398 0.00005 0.00000 0.00126 0.00126 2.10524 A7 1.88656 -0.00002 0.00000 -0.00009 -0.00009 1.88647 A8 1.87461 0.00002 0.00000 -0.00014 -0.00014 1.87447 A9 2.29531 -0.00001 0.00000 0.00037 0.00037 2.29568 A10 2.11291 -0.00001 0.00000 -0.00023 -0.00023 2.11268 A11 1.86698 -0.00001 0.00000 -0.00011 -0.00011 1.86687 A12 2.29134 -0.00005 0.00000 -0.00048 -0.00048 2.29086 A13 2.12455 0.00006 0.00000 0.00055 0.00055 2.12510 A14 2.09902 0.00002 0.00000 0.00040 0.00040 2.09941 A15 2.10191 0.00001 0.00000 -0.00068 -0.00069 2.10122 A16 2.02384 -0.00004 0.00000 -0.00048 -0.00048 2.02336 A17 2.09673 -0.00001 0.00000 0.00030 0.00030 2.09703 A18 2.08881 0.00001 0.00000 0.00138 0.00137 2.09018 A19 2.03240 -0.00001 0.00000 0.00007 0.00007 2.03247 A20 2.07677 -0.00003 0.00000 -0.00024 -0.00024 2.07653 A21 2.09362 0.00002 0.00000 0.00023 0.00023 2.09385 A22 2.08209 0.00001 0.00000 -0.00014 -0.00014 2.08195 A23 2.07909 0.00001 0.00000 0.00034 0.00034 2.07943 A24 2.09983 0.00000 0.00000 0.00003 0.00003 2.09985 A25 2.07951 0.00000 0.00000 -0.00010 -0.00010 2.07941 A26 1.85902 0.00000 0.00000 0.00043 0.00044 1.85946 A27 1.92612 -0.00003 0.00000 -0.00105 -0.00105 1.92507 A28 1.96478 0.00002 0.00000 0.00041 0.00040 1.96519 A29 1.86443 -0.00001 0.00000 -0.00049 -0.00049 1.86394 A30 1.90211 -0.00001 0.00000 -0.00020 -0.00020 1.90191 A31 1.94253 0.00003 0.00000 0.00083 0.00084 1.94337 A32 1.97537 -0.00005 0.00000 0.00000 0.00000 1.97537 A33 1.85593 0.00002 0.00000 -0.00084 -0.00084 1.85509 A34 1.94044 0.00003 0.00000 0.00073 0.00073 1.94118 A35 1.89769 0.00002 0.00000 -0.00013 -0.00013 1.89756 A36 1.92664 0.00001 0.00000 0.00033 0.00033 1.92697 A37 1.86242 -0.00003 0.00000 -0.00016 -0.00016 1.86226 D1 0.04974 -0.00002 0.00000 -0.00627 -0.00627 0.04347 D2 2.78334 -0.00003 0.00000 -0.00124 -0.00124 2.78210 D3 -2.66503 -0.00002 0.00000 -0.00590 -0.00590 -2.67093 D4 0.06856 -0.00002 0.00000 -0.00087 -0.00087 0.06770 D5 -0.11592 0.00002 0.00000 0.00000 0.00000 -0.11592 D6 3.05307 0.00001 0.00000 0.00161 0.00161 3.05468 D7 -2.86421 0.00004 0.00000 0.00061 0.00060 -2.86361 D8 0.30478 0.00003 0.00000 0.00222 0.00222 0.30700 D9 0.00355 0.00002 0.00000 0.00142 0.00142 0.00496 D10 3.11583 0.00003 0.00000 0.00143 0.00142 3.11726 D11 2.76870 -0.00001 0.00000 0.00572 0.00573 2.77443 D12 -0.40220 0.00000 0.00000 0.00573 0.00573 -0.39646 D13 -0.07623 0.00000 0.00000 -0.00143 -0.00143 -0.07766 D14 3.09097 -0.00001 0.00000 -0.00145 -0.00145 3.08953 D15 0.11617 -0.00001 0.00000 0.00090 0.00090 0.11707 D16 -3.04964 -0.00001 0.00000 -0.00054 -0.00054 -3.05018 D17 2.94262 -0.00001 0.00000 0.00026 0.00026 2.94288 D18 0.06648 0.00001 0.00000 0.00095 0.00095 0.06743 D19 -0.57395 -0.00006 0.00000 -0.00222 -0.00222 -0.57617 D20 2.83310 -0.00004 0.00000 -0.00153 -0.00153 2.83157 D21 0.45195 0.00004 0.00000 0.00536 0.00536 0.45732 D22 -1.63037 0.00003 0.00000 0.00608 0.00607 -1.62430 D23 2.63211 0.00005 0.00000 0.00638 0.00638 2.63848 D24 -3.04916 0.00000 0.00000 0.00317 0.00317 -3.04599 D25 1.15170 0.00000 0.00000 0.00388 0.00388 1.15558 D26 -0.86900 0.00001 0.00000 0.00418 0.00418 -0.86482 D27 -2.96114 -0.00003 0.00000 0.00206 0.00206 -2.95908 D28 -0.05872 0.00001 0.00000 0.00331 0.00331 -0.05541 D29 0.57396 -0.00001 0.00000 -0.00301 -0.00301 0.57095 D30 -2.80680 0.00003 0.00000 -0.00176 -0.00176 -2.80856 D31 1.45238 -0.00001 0.00000 0.00640 0.00641 1.45879 D32 -2.81328 -0.00005 0.00000 0.00554 0.00554 -2.80774 D33 -0.63128 -0.00002 0.00000 0.00613 0.00613 -0.62515 D34 -1.30979 0.00001 0.00000 0.00148 0.00148 -1.30832 D35 0.70773 -0.00003 0.00000 0.00061 0.00061 0.70834 D36 2.88972 0.00000 0.00000 0.00121 0.00120 2.89093 D37 0.04775 0.00004 0.00000 0.00108 0.00109 0.04883 D38 -2.85749 0.00000 0.00000 -0.00017 -0.00017 -2.85766 D39 2.92566 0.00002 0.00000 0.00046 0.00046 2.92612 D40 0.02042 -0.00002 0.00000 -0.00079 -0.00079 0.01963 D41 0.12403 0.00000 0.00000 -0.00693 -0.00693 0.11710 D42 2.18217 0.00000 0.00000 -0.00807 -0.00807 2.17410 D43 -2.06357 -0.00002 0.00000 -0.00816 -0.00816 -2.07173 D44 -1.93441 -0.00001 0.00000 -0.00760 -0.00760 -1.94200 D45 0.12374 -0.00001 0.00000 -0.00873 -0.00873 0.11500 D46 2.16118 -0.00003 0.00000 -0.00882 -0.00882 2.15236 D47 2.29703 -0.00001 0.00000 -0.00737 -0.00737 2.28966 D48 -1.92801 -0.00001 0.00000 -0.00851 -0.00851 -1.93653 D49 0.10943 -0.00003 0.00000 -0.00860 -0.00860 0.10083 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.014162 0.001800 NO RMS Displacement 0.003525 0.001200 NO Predicted change in Energy=-1.710445D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.347948 -0.673204 -1.221825 2 6 0 -0.421435 0.703642 -1.102696 3 8 0 -2.004276 -0.223201 0.373914 4 1 0 -0.115824 1.434390 -1.829921 5 1 0 0.062723 -1.224105 -2.050024 6 6 0 -1.464039 1.025484 -0.102769 7 6 0 -1.400188 -1.285254 -0.377011 8 8 0 -1.856756 2.086960 0.338149 9 8 0 -1.746931 -2.440944 -0.241916 10 6 0 1.336638 -1.342252 0.193927 11 6 0 1.491772 1.406342 0.105654 12 6 0 2.311515 -0.748258 -0.586265 13 6 0 2.369668 0.661361 -0.653044 14 1 0 1.403677 2.476826 -0.055881 15 1 0 1.151200 -2.410175 0.120222 16 6 0 1.035017 0.886753 1.456032 17 1 0 1.813586 1.166702 2.178400 18 1 0 0.118652 1.393935 1.767096 19 6 0 0.859445 -0.670508 1.474087 20 1 0 1.471371 -1.084605 2.285538 21 1 0 -0.175149 -0.933951 1.696070 22 1 0 2.851862 -1.337387 -1.320599 23 1 0 2.939388 1.129779 -1.449499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383943 0.000000 3 O 2.343567 2.354740 0.000000 4 H 2.205815 1.075290 3.342268 0.000000 5 H 1.076130 2.201828 3.339127 2.673560 0.000000 6 C 2.320234 1.480021 1.441630 2.228889 3.344167 7 C 1.481730 2.332442 1.434143 3.340210 2.223245 8 O 3.511200 2.459624 2.315143 2.856085 4.511199 9 O 2.458105 3.519418 2.316000 4.494496 2.832807 10 C 2.299959 2.992948 3.527943 3.730329 2.583048 11 C 3.077545 2.369443 3.866488 2.516267 3.688954 12 C 2.735382 3.137472 4.452379 3.493223 2.725085 13 C 3.080586 2.827407 4.579135 2.856621 3.290673 14 H 3.788180 2.751552 4.369098 2.557884 4.412670 15 H 2.658121 3.696562 3.847629 4.493228 2.702131 16 C 3.393668 2.949894 3.411786 3.524462 4.206366 17 H 4.429336 3.996916 4.445680 4.456559 5.163434 18 H 3.663936 3.000651 3.010467 3.604879 4.629003 19 C 2.953938 3.188849 3.100220 4.037105 3.655215 20 H 3.972501 4.273251 4.059119 5.079521 4.560794 21 H 2.934614 3.251993 2.366214 4.247961 3.764837 22 H 3.269508 3.863645 5.262591 4.092593 2.885168 23 H 3.756216 3.405436 5.440147 3.093837 3.765183 6 7 8 9 10 6 C 0.000000 7 C 2.327830 0.000000 8 O 1.214647 3.477317 0.000000 9 O 3.480734 1.214126 4.566230 0.000000 10 C 3.679401 2.796325 4.688076 3.302345 0.000000 11 C 2.987526 3.980086 3.424899 5.040993 2.754384 12 C 4.199373 3.756180 5.125181 4.410753 1.382720 13 C 3.890076 4.251742 4.569185 5.171045 2.408106 14 H 3.214403 4.702981 3.307216 5.843407 3.827826 15 H 4.323535 2.832361 5.414750 2.920831 1.086407 16 C 2.948625 3.742711 3.324532 4.657879 2.579215 17 H 3.995810 4.782317 4.207708 5.616967 3.234264 18 H 2.477309 3.752615 2.534642 4.714109 3.383056 19 C 3.280464 2.985033 4.033824 3.587800 1.522420 20 H 4.332795 3.921132 4.992753 4.311049 2.111722 21 H 2.955747 2.433474 3.714519 2.915016 2.169941 22 H 5.068853 4.355801 6.053815 4.850803 2.142363 23 H 4.605945 5.080800 5.207194 6.014142 3.373513 11 12 13 14 15 11 C 0.000000 12 C 2.406871 0.000000 13 C 1.378884 1.412397 0.000000 14 H 1.086181 3.392144 2.141414 0.000000 15 H 3.831711 2.146491 3.393661 4.896686 0.000000 16 C 1.517274 2.910960 2.506052 2.224888 3.559161 17 H 2.111225 3.399762 2.929449 2.622301 4.179582 18 H 2.155459 3.864705 3.385382 2.479352 4.271955 19 C 2.566272 2.521826 2.929050 3.541568 2.223626 20 H 3.310155 3.011017 3.534204 4.262701 2.558952 21 H 3.284056 3.380390 3.813063 4.146737 2.534115 22 H 3.378179 1.085493 2.161744 4.271414 2.473680 23 H 2.142563 2.160189 1.085512 2.472875 4.265315 16 17 18 19 20 16 C 0.000000 17 H 1.098342 0.000000 18 H 1.092574 1.758865 0.000000 19 C 1.567231 2.186728 2.212815 0.000000 20 H 2.182828 2.279687 2.870852 1.097443 0.000000 21 H 2.199337 2.932652 2.347427 1.090442 1.755334 22 H 3.994673 4.426226 4.946152 3.496388 3.869609 23 H 3.482499 3.798742 4.286351 4.014293 4.583565 21 22 23 21 H 0.000000 22 H 4.292534 0.000000 23 H 4.884048 2.472081 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 -0.498030 -0.736894 -1.110405 2 6 0 -0.341319 0.634917 -1.204604 3 8 0 -2.007106 0.218639 0.406814 4 1 0 0.056681 1.186154 -2.037660 5 1 0 -0.209453 -1.467228 -1.846198 6 6 0 -1.285060 1.273299 -0.259997 7 6 0 -1.609060 -1.030304 -0.174966 8 8 0 -1.484577 2.439626 0.014303 9 8 0 -2.135884 -2.078199 0.138840 10 6 0 1.098157 -1.455600 0.381393 11 6 0 1.698311 1.183385 -0.130661 12 6 0 2.131992 -1.157130 -0.486948 13 6 0 2.417994 0.196594 -0.770675 14 1 0 1.781599 2.216716 -0.454823 15 1 0 0.738155 -2.476399 0.474390 16 6 0 1.205534 0.957226 1.286429 17 1 0 2.041849 1.209409 1.952263 18 1 0 0.394851 1.651093 1.521079 19 6 0 0.778046 -0.528154 1.545495 20 1 0 1.339241 -0.911010 2.407391 21 1 0 -0.278185 -0.578925 1.811696 22 1 0 2.545136 -1.932139 -1.124887 23 1 0 3.031272 0.437757 -1.633268 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1756237 0.8779439 0.6673526 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 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 814.0942853481 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 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. SCF Done: E(RB3LYP) = -609.316523276 A.U. after 10 cycles Convg = 0.6438D-08 -V/T = 2.0082 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 -0.000054906 -0.000126637 -0.000049198 2 6 0.000073300 0.000104122 0.000069959 3 8 -0.000065871 -0.000045939 -0.000050332 4 1 -0.000028551 0.000043156 -0.000047035 5 1 -0.000021308 0.000003868 0.000046087 6 6 -0.000058989 -0.000035550 -0.000011535 7 6 0.000098936 0.000058113 -0.000028191 8 8 -0.000006180 0.000021737 0.000025013 9 8 -0.000056250 -0.000130693 0.000022626 10 6 0.000031044 0.000018025 0.000046630 11 6 -0.000156177 0.000035670 0.000023489 12 6 0.000014597 0.000028820 -0.000040602 13 6 0.000134821 -0.000062516 -0.000043201 14 1 0.000008824 0.000007560 0.000032169 15 1 0.000009905 -0.000014932 -0.000019463 16 6 -0.000076797 0.000102406 0.000042160 17 1 -0.000032704 0.000001854 -0.000045985 18 1 0.000119840 -0.000067633 0.000006512 19 6 0.000005851 -0.000008698 0.000049553 20 1 0.000003395 0.000026751 -0.000027224 21 1 0.000077496 0.000019313 -0.000002418 22 1 0.000000958 0.000014202 0.000000954 23 1 -0.000021235 0.000007004 0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000156177 RMS 0.000055091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000122964 RMS 0.000027675 Search for a saddle point. Step number 9 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 Eigenvalues --- -0.01881 0.00046 0.00190 0.00304 0.00446 Eigenvalues --- 0.00620 0.00874 0.00946 0.01302 0.01436 Eigenvalues --- 0.01808 0.01870 0.01972 0.02194 0.02504 Eigenvalues --- 0.03435 0.03783 0.04247 0.04663 0.05172 Eigenvalues --- 0.05202 0.07484 0.07524 0.08000 0.08568 Eigenvalues --- 0.08875 0.09037 0.09813 0.10672 0.11059 Eigenvalues --- 0.11659 0.12521 0.12581 0.12831 0.15991 Eigenvalues --- 0.18970 0.19701 0.20102 0.20383 0.21611 Eigenvalues --- 0.23926 0.26133 0.26182 0.26522 0.27356 Eigenvalues --- 0.27681 0.28016 0.28466 0.29327 0.30070 Eigenvalues --- 0.30951 0.31871 0.32493 0.33069 0.33107 Eigenvalues --- 0.33858 0.34085 0.36478 0.42641 0.43431 Eigenvalues --- 0.46470 0.77639 0.784501000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R9 R6 R11 D3 1 0.40541 0.39823 0.24551 0.24154 -0.18989 D2 R18 R16 D20 D30 1 0.18369 0.16377 0.14938 0.14827 -0.14781 RFO step: Lambda0=3.708082211D-08 Lambda=-1.77587397D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00300873 RMS(Int)= 0.00000543 Iteration 2 RMS(Cart)= 0.00000713 RMS(Int)= 0.00000116 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61527 0.00012 0.00000 0.00029 0.00029 2.61556 R2 2.03359 -0.00004 0.00000 -0.00013 -0.00013 2.03346 R3 2.80006 -0.00001 0.00000 -0.00029 -0.00029 2.79977 R4 4.34629 0.00001 0.00000 0.00251 0.00251 4.34880 R5 5.16912 0.00003 0.00000 0.00020 0.00020 5.16932 R6 5.02312 -0.00001 0.00000 0.00237 0.00237 5.02549 R7 2.03200 0.00006 0.00000 0.00016 0.00016 2.03217 R8 2.79683 0.00002 0.00000 0.00046 0.00046 2.79729 R9 4.47760 -0.00003 0.00000 -0.00217 -0.00217 4.47543 R10 5.34302 0.00001 0.00000 0.00030 0.00030 5.34332 R11 5.19968 -0.00001 0.00000 -0.00043 -0.00043 5.19925 R12 2.72429 0.00002 0.00000 0.00002 0.00002 2.72431 R13 2.71014 0.00000 0.00000 0.00024 0.00023 2.71037 R14 5.68896 0.00003 0.00000 0.01900 0.01900 5.70796 R15 4.47150 0.00003 0.00000 -0.00291 -0.00290 4.46859 R16 4.75506 -0.00001 0.00000 -0.00304 -0.00304 4.75202 R17 5.39823 0.00002 0.00000 0.00216 0.00216 5.40040 R18 4.88125 -0.00002 0.00000 0.00226 0.00226 4.88351 R19 5.14966 0.00003 0.00000 -0.00264 -0.00264 5.14703 R20 2.29535 0.00003 0.00000 0.00005 0.00005 2.29540 R21 4.68144 0.00001 0.00000 0.00716 0.00716 4.68860 R22 2.29437 0.00010 0.00000 0.00014 0.00014 2.29451 R23 4.59860 -0.00001 0.00000 0.00398 0.00398 4.60258 R24 4.78978 0.00002 0.00000 0.00032 0.00032 4.79010 R25 5.50858 0.00005 0.00000 0.01268 0.01268 5.52126 R26 2.61296 0.00000 0.00000 0.00000 0.00000 2.61297 R27 2.05301 0.00003 0.00000 0.00003 0.00003 2.05305 R28 2.87696 -0.00001 0.00000 -0.00005 -0.00005 2.87691 R29 2.60571 0.00012 0.00000 0.00039 0.00039 2.60610 R30 2.05259 0.00000 0.00000 -0.00001 -0.00001 2.05258 R31 2.86723 -0.00003 0.00000 -0.00003 -0.00003 2.86720 R32 2.66904 -0.00001 0.00000 -0.00005 -0.00005 2.66900 R33 2.05128 -0.00001 0.00000 -0.00002 -0.00002 2.05126 R34 2.05132 -0.00001 0.00000 -0.00004 -0.00004 2.05128 R35 2.07557 -0.00005 0.00000 -0.00015 -0.00015 2.07542 R36 2.06467 -0.00011 0.00000 -0.00038 -0.00038 2.06428 R37 2.96164 -0.00001 0.00000 -0.00011 -0.00011 2.96153 R38 2.07387 -0.00003 0.00000 -0.00011 -0.00011 2.07376 R39 2.06064 -0.00003 0.00000 -0.00019 -0.00019 2.06045 A1 2.20908 0.00001 0.00000 0.00017 0.00017 2.20924 A2 1.90092 0.00001 0.00000 0.00035 0.00035 1.90127 A3 2.09248 -0.00001 0.00000 -0.00023 -0.00023 2.09225 A4 2.21779 0.00002 0.00000 -0.00008 -0.00008 2.21771 A5 1.88799 -0.00003 0.00000 -0.00040 -0.00040 1.88759 A6 2.10524 0.00000 0.00000 -0.00042 -0.00042 2.10481 A7 1.88647 0.00003 0.00000 0.00005 0.00005 1.88651 A8 1.87447 0.00000 0.00000 0.00014 0.00014 1.87461 A9 2.29568 -0.00001 0.00000 -0.00025 -0.00025 2.29543 A10 2.11268 0.00001 0.00000 0.00012 0.00012 2.11279 A11 1.86687 0.00000 0.00000 -0.00004 -0.00004 1.86683 A12 2.29086 0.00005 0.00000 0.00026 0.00026 2.29112 A13 2.12510 -0.00004 0.00000 -0.00020 -0.00020 2.12490 A14 2.09941 -0.00002 0.00000 -0.00011 -0.00011 2.09931 A15 2.10122 0.00001 0.00000 0.00041 0.00041 2.10164 A16 2.02336 0.00001 0.00000 0.00019 0.00019 2.02356 A17 2.09703 0.00002 0.00000 -0.00019 -0.00019 2.09684 A18 2.09018 0.00000 0.00000 -0.00054 -0.00054 2.08964 A19 2.03247 -0.00002 0.00000 -0.00008 -0.00008 2.03238 A20 2.07653 0.00000 0.00000 0.00005 0.00005 2.07658 A21 2.09385 0.00000 0.00000 -0.00009 -0.00009 2.09376 A22 2.08195 0.00001 0.00000 0.00012 0.00012 2.08206 A23 2.07943 -0.00002 0.00000 -0.00014 -0.00014 2.07929 A24 2.09985 0.00001 0.00000 0.00005 0.00005 2.09990 A25 2.07941 0.00001 0.00000 0.00004 0.00004 2.07945 A26 1.85946 0.00000 0.00000 -0.00010 -0.00010 1.85936 A27 1.92507 0.00001 0.00000 0.00029 0.00029 1.92536 A28 1.96519 -0.00001 0.00000 -0.00025 -0.00026 1.96493 A29 1.86394 0.00000 0.00000 0.00024 0.00024 1.86418 A30 1.90191 0.00000 0.00000 0.00013 0.00013 1.90204 A31 1.94337 -0.00001 0.00000 -0.00027 -0.00027 1.94310 A32 1.97537 0.00002 0.00000 0.00006 0.00005 1.97542 A33 1.85509 0.00000 0.00000 0.00030 0.00030 1.85539 A34 1.94118 -0.00002 0.00000 -0.00019 -0.00019 1.94099 A35 1.89756 -0.00001 0.00000 0.00003 0.00003 1.89759 A36 1.92697 0.00000 0.00000 -0.00030 -0.00030 1.92667 A37 1.86226 0.00002 0.00000 0.00014 0.00014 1.86240 D1 0.04347 0.00002 0.00000 0.00397 0.00397 0.04744 D2 2.78210 0.00000 0.00000 0.00145 0.00145 2.78355 D3 -2.67093 0.00000 0.00000 0.00330 0.00330 -2.66763 D4 0.06770 -0.00001 0.00000 0.00079 0.00078 0.06848 D5 -0.11592 0.00002 0.00000 0.00016 0.00016 -0.11576 D6 3.05468 0.00002 0.00000 -0.00070 -0.00070 3.05398 D7 -2.86361 0.00000 0.00000 -0.00055 -0.00055 -2.86416 D8 0.30700 0.00000 0.00000 -0.00142 -0.00142 0.30558 D9 0.00496 0.00000 0.00000 -0.00144 -0.00144 0.00352 D10 3.11726 -0.00002 0.00000 -0.00147 -0.00147 3.11578 D11 2.77443 0.00000 0.00000 -0.00367 -0.00367 2.77076 D12 -0.39646 -0.00002 0.00000 -0.00370 -0.00371 -0.40017 D13 -0.07766 0.00001 0.00000 0.00155 0.00155 -0.07612 D14 3.08953 0.00003 0.00000 0.00159 0.00159 3.09111 D15 0.11707 -0.00002 0.00000 -0.00108 -0.00109 0.11598 D16 -3.05018 -0.00001 0.00000 -0.00031 -0.00031 -3.05049 D17 2.94288 0.00002 0.00000 -0.00041 -0.00041 2.94247 D18 0.06743 -0.00001 0.00000 -0.00078 -0.00078 0.06666 D19 -0.57617 0.00003 0.00000 0.00117 0.00117 -0.57500 D20 2.83157 0.00001 0.00000 0.00080 0.00080 2.83237 D21 0.45732 0.00000 0.00000 -0.00307 -0.00307 0.45424 D22 -1.62430 0.00000 0.00000 -0.00334 -0.00334 -1.62764 D23 2.63848 -0.00001 0.00000 -0.00358 -0.00358 2.63490 D24 -3.04599 0.00000 0.00000 -0.00163 -0.00163 -3.04762 D25 1.15558 0.00001 0.00000 -0.00189 -0.00189 1.15369 D26 -0.86482 0.00000 0.00000 -0.00213 -0.00213 -0.86696 D27 -2.95908 -0.00001 0.00000 -0.00124 -0.00124 -2.96032 D28 -0.05541 -0.00002 0.00000 -0.00147 -0.00147 -0.05688 D29 0.57095 0.00000 0.00000 0.00115 0.00114 0.57209 D30 -2.80856 0.00000 0.00000 0.00092 0.00091 -2.80765 D31 1.45879 0.00001 0.00000 -0.00313 -0.00313 1.45566 D32 -2.80774 0.00002 0.00000 -0.00276 -0.00276 -2.81049 D33 -0.62515 0.00001 0.00000 -0.00308 -0.00308 -0.62823 D34 -1.30832 0.00001 0.00000 -0.00081 -0.00081 -1.30913 D35 0.70834 0.00002 0.00000 -0.00044 -0.00044 0.70790 D36 2.89093 0.00002 0.00000 -0.00076 -0.00076 2.89016 D37 0.04883 -0.00002 0.00000 -0.00017 -0.00017 0.04866 D38 -2.85766 -0.00002 0.00000 0.00006 0.00006 -2.85760 D39 2.92612 0.00000 0.00000 0.00017 0.00017 2.92628 D40 0.01963 0.00000 0.00000 0.00039 0.00039 0.02002 D41 0.11710 -0.00001 0.00000 0.00382 0.00382 0.12091 D42 2.17410 0.00000 0.00000 0.00425 0.00425 2.17835 D43 -2.07173 0.00001 0.00000 0.00426 0.00426 -2.06747 D44 -1.94200 0.00000 0.00000 0.00401 0.00401 -1.93799 D45 0.11500 0.00001 0.00000 0.00444 0.00444 0.11944 D46 2.15236 0.00002 0.00000 0.00445 0.00445 2.15681 D47 2.28966 0.00000 0.00000 0.00379 0.00379 2.29345 D48 -1.93653 0.00001 0.00000 0.00422 0.00422 -1.93230 D49 0.10083 0.00002 0.00000 0.00424 0.00424 0.10507 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.012938 0.001800 NO RMS Displacement 0.003013 0.001200 NO Predicted change in Energy=-8.694987D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.347771 -0.672850 -1.222338 2 6 0 -0.421741 0.703893 -1.100569 3 8 0 -2.006749 -0.226950 0.371714 4 1 0 -0.117764 1.436103 -1.827136 5 1 0 0.064691 -1.222132 -2.050630 6 6 0 -1.465407 1.022968 -0.100502 7 6 0 -1.400859 -1.287208 -0.380530 8 8 0 -1.857938 2.083339 0.343301 9 8 0 -1.747903 -2.443270 -0.248763 10 6 0 1.336747 -1.341859 0.195668 11 6 0 1.492225 1.406581 0.104332 12 6 0 2.311473 -0.748931 -0.585526 13 6 0 2.369981 0.660572 -0.653891 14 1 0 1.405246 2.477084 -0.057643 15 1 0 1.150856 -2.409781 0.122828 16 6 0 1.037290 0.888482 1.455880 17 1 0 1.817984 1.167120 2.176337 18 1 0 0.122606 1.397156 1.768738 19 6 0 0.858706 -0.668371 1.474565 20 1 0 1.468074 -1.083123 2.287526 21 1 0 -0.176843 -0.929349 1.694506 22 1 0 2.851598 -1.339125 -1.319152 23 1 0 2.939466 1.127983 -1.451076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384095 0.000000 3 O 2.343509 2.355066 0.000000 4 H 2.205984 1.075376 3.341998 0.000000 5 H 1.076059 2.202000 3.339012 2.673846 0.000000 6 C 2.320221 1.480264 1.441643 2.228921 3.344349 7 C 1.481577 2.332726 1.434267 3.339974 2.222905 8 O 3.511183 2.459734 2.315251 2.856207 4.511490 9 O 2.458172 3.519790 2.316046 4.494236 2.832561 10 C 2.301285 2.992927 3.528878 3.731543 2.584244 11 C 3.077282 2.368296 3.870754 2.514658 3.686712 12 C 2.735488 3.137902 4.453742 3.495306 2.723689 13 C 3.080149 2.827563 4.582066 2.857766 3.287828 14 H 3.788359 2.751324 4.374684 2.556229 4.410588 15 H 2.659376 3.696584 3.846709 4.494728 2.704475 16 C 3.395438 2.949285 3.418447 3.523100 4.206691 17 H 4.430234 3.996131 4.452940 4.455028 5.162346 18 H 3.667793 3.001641 3.020521 3.604109 4.631586 19 C 2.954469 3.186530 3.101929 4.035286 3.655695 20 H 3.973003 4.271302 4.059281 5.078565 4.561623 21 H 2.933084 3.246521 2.364677 4.242737 3.764320 22 H 3.269443 3.864771 5.263032 4.095980 2.883678 23 H 3.755162 3.405939 5.442743 3.095645 3.761228 6 7 8 9 10 6 C 0.000000 7 C 2.327981 0.000000 8 O 1.214672 3.477563 0.000000 9 O 3.480890 1.214200 4.566491 0.000000 10 C 3.678612 2.798119 4.686127 3.305403 0.000000 11 C 2.989432 3.982653 3.426179 5.044251 2.754349 12 C 4.199964 3.756750 5.125277 4.411659 1.382722 13 C 3.892014 4.252976 4.570991 5.172517 2.408122 14 H 3.218220 4.706206 3.311217 5.847116 3.827948 15 H 4.321860 2.832805 5.411985 2.922671 1.086425 16 C 2.950238 3.748413 3.323832 4.665156 2.579191 17 H 3.998179 4.787718 4.208548 5.624196 3.232587 18 H 2.481100 3.761131 2.534811 4.724192 3.383916 19 C 3.277646 2.988305 4.028873 3.593680 1.522394 20 H 4.329389 3.923130 4.986868 4.315700 2.111885 21 H 2.948558 2.435580 3.705148 2.921726 2.169708 22 H 5.069628 4.355123 6.054481 4.849772 2.142303 23 H 4.608469 5.081106 5.210334 6.014220 3.373514 11 12 13 14 15 11 C 0.000000 12 C 2.406928 0.000000 13 C 1.379089 1.412372 0.000000 14 H 1.086176 3.392209 2.141482 0.000000 15 H 3.831644 2.146443 3.393615 4.896809 0.000000 16 C 1.517259 2.910670 2.505822 2.224815 3.559279 17 H 2.111082 3.397451 2.927710 2.622409 4.178060 18 H 2.155503 3.865150 3.385615 2.479330 4.273066 19 C 2.565991 2.522101 2.929226 3.541222 2.223748 20 H 3.311427 3.012877 3.536360 4.263665 2.558626 21 H 3.281922 3.379765 3.811710 4.144492 2.534687 22 H 3.378328 1.085482 2.161785 4.271627 2.473486 23 H 2.142759 2.160176 1.085491 2.472967 4.265217 16 17 18 19 20 16 C 0.000000 17 H 1.098263 0.000000 18 H 1.092372 1.758796 0.000000 19 C 1.567173 2.186716 2.212416 0.000000 20 H 2.182759 2.279999 2.869009 1.097385 0.000000 21 H 2.198993 2.933714 2.346871 1.090342 1.755298 22 H 3.994340 4.423581 4.946686 3.496625 3.871408 23 H 3.482245 3.797023 4.286532 4.014452 4.585971 21 22 23 21 H 0.000000 22 H 4.292028 0.000000 23 H 4.882487 2.472195 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 -0.499751 -0.737868 -1.108487 2 6 0 -0.340065 0.633657 -1.204078 3 8 0 -2.009014 0.221985 0.405727 4 1 0 0.057544 1.183302 -2.038482 5 1 0 -0.211343 -1.469774 -1.842680 6 6 0 -1.283230 1.274617 -0.260260 7 6 0 -1.612357 -1.028376 -0.174257 8 8 0 -1.479597 2.441559 0.013810 9 8 0 -2.142109 -2.074866 0.139595 10 6 0 1.095397 -1.455885 0.386793 11 6 0 1.702107 1.179429 -0.136140 12 6 0 2.129179 -1.163665 -0.483735 13 6 0 2.418703 0.188101 -0.773044 14 1 0 1.788904 2.211376 -0.463755 15 1 0 0.732472 -2.475298 0.483759 16 6 0 1.211561 0.959896 1.282748 17 1 0 2.050656 1.209967 1.945746 18 1 0 0.404698 1.657906 1.517336 19 6 0 0.777609 -0.522655 1.546870 20 1 0 1.335699 -0.904411 2.411192 21 1 0 -0.279208 -0.567770 1.811344 22 1 0 2.539689 -1.942424 -1.118785 23 1 0 3.031724 0.424197 -1.637194 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1759110 0.8772013 0.6668742 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 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 813.9805446389 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 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. SCF Done: E(RB3LYP) = -609.316521347 A.U. after 9 cycles Convg = 0.8596D-08 -V/T = 2.0082 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 0.000002568 -0.000024087 -0.000008534 2 6 0.000002113 0.000006885 0.000020014 3 8 0.000004546 -0.000001762 0.000002973 4 1 -0.000008298 0.000006826 -0.000003125 5 1 -0.000008318 -0.000001106 -0.000001714 6 6 -0.000024415 -0.000029028 0.000001251 7 6 0.000021026 -0.000005520 0.000006703 8 8 -0.000009482 -0.000027594 0.000004484 9 8 0.000009924 -0.000026000 0.000008751 10 6 -0.000008841 0.000021699 0.000005046 11 6 -0.000028623 0.000002092 0.000007355 12 6 0.000017292 0.000018953 -0.000012108 13 6 0.000010612 -0.000004074 -0.000011786 14 1 -0.000018060 0.000008233 0.000000629 15 1 0.000014161 -0.000004222 -0.000003489 16 6 -0.000001357 0.000005462 -0.000017881 17 1 -0.000000329 0.000012733 -0.000003345 18 1 -0.000011104 -0.000000083 0.000001622 19 6 0.000026443 0.000015839 0.000003194 20 1 0.000014389 0.000008030 0.000002898 21 1 -0.000001252 -0.000014059 0.000005286 22 1 0.000006974 0.000014981 -0.000003664 23 1 -0.000009970 0.000015803 -0.000004561 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029028 RMS 0.000012596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000018609 RMS 0.000005077 Search for a saddle point. Step number 10 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 Eigenvalues --- -0.01840 0.00065 0.00174 0.00293 0.00458 Eigenvalues --- 0.00624 0.00833 0.00945 0.01304 0.01433 Eigenvalues --- 0.01806 0.01865 0.01967 0.02191 0.02504 Eigenvalues --- 0.03439 0.03783 0.04246 0.04663 0.05174 Eigenvalues --- 0.05196 0.07485 0.07524 0.08000 0.08570 Eigenvalues --- 0.08876 0.09037 0.09813 0.10672 0.11060 Eigenvalues --- 0.11660 0.12520 0.12580 0.12827 0.15991 Eigenvalues --- 0.18968 0.19702 0.20100 0.20378 0.21613 Eigenvalues --- 0.23924 0.26131 0.26178 0.26521 0.27357 Eigenvalues --- 0.27679 0.28035 0.28465 0.29328 0.30069 Eigenvalues --- 0.30941 0.31868 0.32495 0.33069 0.33108 Eigenvalues --- 0.33858 0.34082 0.36474 0.42642 0.43427 Eigenvalues --- 0.46469 0.77609 0.784371000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R9 R6 R11 D3 1 0.40647 0.39636 0.24505 0.23922 -0.19308 D2 R18 D20 D30 R16 1 0.18313 0.16045 0.14865 -0.14862 0.14782 RFO step: Lambda0=5.970070523D-09 Lambda=-3.70100488D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00030332 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61556 0.00001 0.00000 0.00002 0.00002 2.61558 R2 2.03346 -0.00001 0.00000 -0.00001 -0.00001 2.03345 R3 2.79977 0.00000 0.00000 0.00000 0.00000 2.79977 R4 4.34880 0.00000 0.00000 0.00025 0.00025 4.34905 R5 5.16932 0.00000 0.00000 0.00011 0.00011 5.16943 R6 5.02549 0.00000 0.00000 0.00009 0.00009 5.02559 R7 2.03217 0.00001 0.00000 0.00003 0.00003 2.03220 R8 2.79729 0.00000 0.00000 0.00001 0.00001 2.79730 R9 4.47543 -0.00001 0.00000 0.00029 0.00029 4.47572 R10 5.34332 0.00000 0.00000 0.00052 0.00052 5.34384 R11 5.19925 0.00000 0.00000 0.00042 0.00042 5.19967 R12 2.72431 -0.00002 0.00000 -0.00006 -0.00006 2.72425 R13 2.71037 0.00000 0.00000 0.00000 0.00000 2.71038 R14 5.70796 0.00000 0.00000 0.00060 0.00060 5.70856 R15 4.46859 0.00000 0.00000 -0.00013 -0.00013 4.46847 R16 4.75202 -0.00001 0.00000 -0.00006 -0.00006 4.75195 R17 5.40040 0.00001 0.00000 0.00062 0.00062 5.40102 R18 4.88351 0.00001 0.00000 0.00063 0.00063 4.88414 R19 5.14703 0.00000 0.00000 0.00020 0.00020 5.14723 R20 2.29540 -0.00001 0.00000 0.00000 0.00000 2.29540 R21 4.68860 0.00000 0.00000 -0.00035 -0.00035 4.68825 R22 2.29451 0.00001 0.00000 0.00002 0.00002 2.29452 R23 4.60258 0.00000 0.00000 0.00069 0.00069 4.60327 R24 4.79010 0.00000 0.00000 -0.00091 -0.00091 4.78919 R25 5.52126 0.00000 0.00000 0.00102 0.00102 5.52229 R26 2.61297 0.00001 0.00000 0.00001 0.00001 2.61297 R27 2.05305 0.00001 0.00000 0.00002 0.00002 2.05307 R28 2.87691 0.00000 0.00000 0.00001 0.00001 2.87692 R29 2.60610 0.00002 0.00000 0.00003 0.00003 2.60613 R30 2.05258 0.00000 0.00000 0.00001 0.00001 2.05258 R31 2.86720 -0.00001 0.00000 -0.00006 -0.00006 2.86715 R32 2.66900 -0.00001 0.00000 0.00001 0.00001 2.66900 R33 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R34 2.05128 0.00000 0.00000 0.00000 0.00000 2.05128 R35 2.07542 0.00000 0.00000 0.00001 0.00001 2.07543 R36 2.06428 0.00000 0.00000 0.00001 0.00001 2.06430 R37 2.96153 0.00000 0.00000 -0.00001 -0.00001 2.96151 R38 2.07376 0.00000 0.00000 0.00001 0.00001 2.07377 R39 2.06045 0.00001 0.00000 0.00005 0.00005 2.06050 A1 2.20924 0.00000 0.00000 0.00003 0.00003 2.20927 A2 1.90127 0.00000 0.00000 0.00003 0.00003 1.90130 A3 2.09225 0.00000 0.00000 -0.00003 -0.00003 2.09222 A4 2.21771 0.00000 0.00000 0.00005 0.00005 2.21776 A5 1.88759 -0.00001 0.00000 -0.00005 -0.00005 1.88755 A6 2.10481 0.00000 0.00000 -0.00001 -0.00001 2.10481 A7 1.88651 0.00000 0.00000 0.00000 0.00000 1.88652 A8 1.87461 0.00001 0.00000 0.00004 0.00004 1.87465 A9 2.29543 0.00000 0.00000 -0.00002 -0.00002 2.29540 A10 2.11279 -0.00001 0.00000 -0.00002 -0.00002 2.11277 A11 1.86683 0.00000 0.00000 -0.00001 -0.00001 1.86682 A12 2.29112 0.00000 0.00000 0.00002 0.00002 2.29114 A13 2.12490 0.00000 0.00000 -0.00001 -0.00001 2.12489 A14 2.09931 0.00000 0.00000 0.00000 0.00000 2.09930 A15 2.10164 0.00000 0.00000 -0.00001 -0.00001 2.10163 A16 2.02356 0.00000 0.00000 0.00001 0.00001 2.02357 A17 2.09684 0.00000 0.00000 -0.00002 -0.00002 2.09682 A18 2.08964 0.00000 0.00000 0.00005 0.00005 2.08969 A19 2.03238 -0.00001 0.00000 -0.00004 -0.00004 2.03234 A20 2.07658 0.00000 0.00000 -0.00002 -0.00002 2.07655 A21 2.09376 0.00000 0.00000 0.00001 0.00001 2.09377 A22 2.08206 0.00000 0.00000 0.00003 0.00003 2.08209 A23 2.07929 0.00000 0.00000 0.00000 0.00000 2.07929 A24 2.09990 0.00000 0.00000 0.00000 0.00000 2.09990 A25 2.07945 0.00000 0.00000 0.00001 0.00001 2.07946 A26 1.85936 0.00000 0.00000 0.00000 0.00000 1.85936 A27 1.92536 0.00000 0.00000 0.00000 0.00000 1.92536 A28 1.96493 0.00000 0.00000 -0.00001 -0.00001 1.96492 A29 1.86418 0.00000 0.00000 0.00000 0.00000 1.86418 A30 1.90204 0.00000 0.00000 0.00000 0.00000 1.90204 A31 1.94310 0.00000 0.00000 0.00001 0.00001 1.94311 A32 1.97542 0.00000 0.00000 0.00002 0.00002 1.97544 A33 1.85539 0.00000 0.00000 -0.00002 -0.00002 1.85537 A34 1.94099 -0.00001 0.00000 -0.00003 -0.00003 1.94096 A35 1.89759 0.00000 0.00000 0.00000 0.00000 1.89760 A36 1.92667 0.00001 0.00000 0.00003 0.00003 1.92670 A37 1.86240 0.00000 0.00000 -0.00001 -0.00001 1.86239 D1 0.04744 0.00000 0.00000 0.00000 0.00000 0.04744 D2 2.78355 -0.00001 0.00000 -0.00001 -0.00001 2.78354 D3 -2.66763 0.00000 0.00000 -0.00008 -0.00008 -2.66770 D4 0.06848 -0.00001 0.00000 -0.00008 -0.00008 0.06840 D5 -0.11576 0.00001 0.00000 0.00012 0.00012 -0.11564 D6 3.05398 0.00000 0.00000 0.00006 0.00006 3.05405 D7 -2.86416 0.00000 0.00000 0.00004 0.00004 -2.86412 D8 0.30558 0.00000 0.00000 -0.00002 -0.00002 0.30557 D9 0.00352 0.00001 0.00000 0.00001 0.00001 0.00354 D10 3.11578 0.00000 0.00000 -0.00004 -0.00004 3.11574 D11 2.77076 0.00000 0.00000 0.00003 0.00003 2.77078 D12 -0.40017 0.00000 0.00000 -0.00003 -0.00003 -0.40020 D13 -0.07612 0.00000 0.00000 0.00006 0.00006 -0.07605 D14 3.09111 0.00000 0.00000 0.00011 0.00011 3.09123 D15 0.11598 0.00000 0.00000 -0.00011 -0.00011 0.11587 D16 -3.05049 0.00000 0.00000 -0.00006 -0.00006 -3.05055 D17 2.94247 0.00000 0.00000 0.00000 0.00000 2.94247 D18 0.06666 0.00000 0.00000 -0.00006 -0.00006 0.06659 D19 -0.57500 0.00000 0.00000 0.00002 0.00002 -0.57498 D20 2.83237 0.00000 0.00000 -0.00004 -0.00004 2.83233 D21 0.45424 0.00000 0.00000 0.00014 0.00014 0.45439 D22 -1.62764 0.00000 0.00000 0.00014 0.00014 -1.62750 D23 2.63490 0.00001 0.00000 0.00018 0.00018 2.63508 D24 -3.04762 0.00000 0.00000 0.00016 0.00016 -3.04745 D25 1.15369 0.00000 0.00000 0.00016 0.00016 1.15384 D26 -0.86696 0.00000 0.00000 0.00019 0.00019 -0.86676 D27 -2.96032 0.00000 0.00000 -0.00003 -0.00003 -2.96035 D28 -0.05688 0.00000 0.00000 -0.00002 -0.00002 -0.05690 D29 0.57209 0.00000 0.00000 0.00001 0.00001 0.57211 D30 -2.80765 0.00000 0.00000 0.00002 0.00002 -2.80763 D31 1.45566 0.00000 0.00000 0.00014 0.00014 1.45579 D32 -2.81049 0.00000 0.00000 0.00013 0.00013 -2.81036 D33 -0.62823 0.00000 0.00000 0.00014 0.00014 -0.62809 D34 -1.30913 0.00000 0.00000 0.00017 0.00017 -1.30896 D35 0.70790 0.00000 0.00000 0.00017 0.00017 0.70807 D36 2.89016 0.00000 0.00000 0.00017 0.00017 2.89034 D37 0.04866 0.00000 0.00000 -0.00008 -0.00008 0.04858 D38 -2.85760 0.00000 0.00000 -0.00008 -0.00008 -2.85768 D39 2.92628 0.00000 0.00000 -0.00002 -0.00002 2.92626 D40 0.02002 0.00000 0.00000 -0.00002 -0.00002 0.02000 D41 0.12091 0.00000 0.00000 -0.00020 -0.00020 0.12071 D42 2.17835 0.00000 0.00000 -0.00021 -0.00021 2.17814 D43 -2.06747 0.00000 0.00000 -0.00020 -0.00020 -2.06767 D44 -1.93799 0.00000 0.00000 -0.00020 -0.00020 -1.93819 D45 0.11944 0.00000 0.00000 -0.00020 -0.00020 0.11923 D46 2.15681 0.00000 0.00000 -0.00020 -0.00020 2.15662 D47 2.29345 0.00000 0.00000 -0.00020 -0.00020 2.29325 D48 -1.93230 0.00000 0.00000 -0.00021 -0.00021 -1.93251 D49 0.10507 0.00000 0.00000 -0.00020 -0.00020 0.10487 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001041 0.001800 YES RMS Displacement 0.000303 0.001200 YES Predicted change in Energy=-1.552009D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3841 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0761 -DE/DX = 0.0 ! ! R3 R(1,7) 1.4816 -DE/DX = 0.0 ! ! R4 R(1,10) 2.3013 -DE/DX = 0.0 ! ! R5 R(1,12) 2.7355 -DE/DX = 0.0 ! ! R6 R(1,15) 2.6594 -DE/DX = 0.0 ! ! R7 R(2,4) 1.0754 -DE/DX = 0.0 ! ! R8 R(2,6) 1.4803 -DE/DX = 0.0 ! ! R9 R(2,11) 2.3683 -DE/DX = 0.0 ! ! R10 R(2,13) 2.8276 -DE/DX = 0.0 ! ! R11 R(2,14) 2.7513 -DE/DX = 0.0 ! ! R12 R(3,6) 1.4416 -DE/DX = 0.0 ! ! R13 R(3,7) 1.4343 -DE/DX = 0.0 ! ! R14 R(3,18) 3.0205 -DE/DX = 0.0 ! ! R15 R(3,21) 2.3647 -DE/DX = 0.0 ! ! R16 R(4,11) 2.5147 -DE/DX = 0.0 ! ! R17 R(4,13) 2.8578 -DE/DX = 0.0 ! ! R18 R(5,10) 2.5842 -DE/DX = 0.0 ! ! R19 R(5,12) 2.7237 -DE/DX = 0.0 ! ! R20 R(6,8) 1.2147 -DE/DX = 0.0 ! ! R21 R(6,18) 2.4811 -DE/DX = 0.0 ! ! R22 R(7,9) 1.2142 -DE/DX = 0.0 ! ! R23 R(7,21) 2.4356 -DE/DX = 0.0 ! ! R24 R(8,18) 2.5348 -DE/DX = 0.0 ! ! R25 R(9,21) 2.9217 -DE/DX = 0.0 ! ! R26 R(10,12) 1.3827 -DE/DX = 0.0 ! ! R27 R(10,15) 1.0864 -DE/DX = 0.0 ! ! R28 R(10,19) 1.5224 -DE/DX = 0.0 ! ! R29 R(11,13) 1.3791 -DE/DX = 0.0 ! ! R30 R(11,14) 1.0862 -DE/DX = 0.0 ! ! R31 R(11,16) 1.5173 -DE/DX = 0.0 ! ! R32 R(12,13) 1.4124 -DE/DX = 0.0 ! ! R33 R(12,22) 1.0855 -DE/DX = 0.0 ! ! R34 R(13,23) 1.0855 -DE/DX = 0.0 ! ! R35 R(16,17) 1.0983 -DE/DX = 0.0 ! ! R36 R(16,18) 1.0924 -DE/DX = 0.0 ! ! R37 R(16,19) 1.5672 -DE/DX = 0.0 ! ! R38 R(19,20) 1.0974 -DE/DX = 0.0 ! ! R39 R(19,21) 1.0903 -DE/DX = 0.0 ! ! A1 A(2,1,5) 126.5804 -DE/DX = 0.0 ! ! A2 A(2,1,7) 108.9346 -DE/DX = 0.0 ! ! A3 A(5,1,7) 119.8769 -DE/DX = 0.0 ! ! A4 A(1,2,4) 127.0652 -DE/DX = 0.0 ! ! A5 A(1,2,6) 108.1512 -DE/DX = 0.0 ! ! A6 A(4,2,6) 120.5968 -DE/DX = 0.0 ! ! A7 A(6,3,7) 108.0893 -DE/DX = 0.0 ! ! A8 A(2,6,3) 107.4071 -DE/DX = 0.0 ! ! A9 A(2,6,8) 131.5182 -DE/DX = 0.0 ! ! A10 A(3,6,8) 121.0541 -DE/DX = 0.0 ! ! A11 A(1,7,3) 106.9616 -DE/DX = 0.0 ! ! A12 A(1,7,9) 131.2716 -DE/DX = 0.0 ! ! A13 A(3,7,9) 121.7476 -DE/DX = 0.0 ! ! A14 A(12,10,15) 120.2813 -DE/DX = 0.0 ! ! A15 A(12,10,19) 120.4148 -DE/DX = 0.0 ! ! A16 A(15,10,19) 115.9412 -DE/DX = 0.0 ! ! A17 A(13,11,14) 120.1402 -DE/DX = 0.0 ! ! A18 A(13,11,16) 119.7276 -DE/DX = 0.0 ! ! A19 A(14,11,16) 116.4469 -DE/DX = 0.0 ! ! A20 A(10,12,13) 118.9791 -DE/DX = 0.0 ! ! A21 A(10,12,22) 119.9637 -DE/DX = 0.0 ! ! A22 A(13,12,22) 119.2935 -DE/DX = 0.0 ! ! A23 A(11,13,12) 119.1347 -DE/DX = 0.0 ! ! A24 A(11,13,23) 120.3154 -DE/DX = 0.0 ! ! A25 A(12,13,23) 119.144 -DE/DX = 0.0 ! ! A26 A(11,16,17) 106.5336 -DE/DX = 0.0 ! ! A27 A(11,16,18) 110.3149 -DE/DX = 0.0 ! ! A28 A(11,16,19) 112.5823 -DE/DX = 0.0 ! ! A29 A(17,16,18) 106.8098 -DE/DX = 0.0 ! ! A30 A(17,16,19) 108.9789 -DE/DX = 0.0 ! ! A31 A(18,16,19) 111.3314 -DE/DX = 0.0 ! ! A32 A(10,19,16) 113.1834 -DE/DX = 0.0 ! ! A33 A(10,19,20) 106.3058 -DE/DX = 0.0 ! ! A34 A(10,19,21) 111.2104 -DE/DX = 0.0 ! ! A35 A(16,19,20) 108.7242 -DE/DX = 0.0 ! ! A36 A(16,19,21) 110.39 -DE/DX = 0.0 ! ! A37 A(20,19,21) 106.7076 -DE/DX = 0.0 ! ! D1 D(5,1,2,4) 2.7181 -DE/DX = 0.0 ! ! D2 D(5,1,2,6) 159.4854 -DE/DX = 0.0 ! ! D3 D(7,1,2,4) -152.8437 -DE/DX = 0.0 ! ! D4 D(7,1,2,6) 3.9237 -DE/DX = 0.0 ! ! D5 D(2,1,7,3) -6.6325 -DE/DX = 0.0 ! ! D6 D(2,1,7,9) 174.9802 -DE/DX = 0.0 ! ! D7 D(5,1,7,3) -164.1042 -DE/DX = 0.0 ! ! D8 D(5,1,7,9) 17.5086 -DE/DX = 0.0 ! ! D9 D(1,2,6,3) 0.2019 -DE/DX = 0.0 ! ! D10 D(1,2,6,8) 178.5213 -DE/DX = 0.0 ! ! D11 D(4,2,6,3) 158.7526 -DE/DX = 0.0 ! ! D12 D(4,2,6,8) -22.928 -DE/DX = 0.0 ! ! D13 D(7,3,6,2) -4.3611 -DE/DX = 0.0 ! ! D14 D(7,3,6,8) 177.1077 -DE/DX = 0.0 ! ! D15 D(6,3,7,1) 6.6452 -DE/DX = 0.0 ! ! D16 D(6,3,7,9) -174.7802 -DE/DX = 0.0 ! ! D17 D(15,10,12,13) 168.5912 -DE/DX = 0.0 ! ! D18 D(15,10,12,22) 3.8191 -DE/DX = 0.0 ! ! D19 D(19,10,12,13) -32.9451 -DE/DX = 0.0 ! ! D20 D(19,10,12,22) 162.2828 -DE/DX = 0.0 ! ! D21 D(12,10,19,16) 26.0262 -DE/DX = 0.0 ! ! D22 D(12,10,19,20) -93.2569 -DE/DX = 0.0 ! ! D23 D(12,10,19,21) 150.9688 -DE/DX = 0.0 ! ! D24 D(15,10,19,16) -174.6155 -DE/DX = 0.0 ! ! D25 D(15,10,19,20) 66.1013 -DE/DX = 0.0 ! ! D26 D(15,10,19,21) -49.6729 -DE/DX = 0.0 ! ! D27 D(14,11,13,12) -169.614 -DE/DX = 0.0 ! ! D28 D(14,11,13,23) -3.2589 -DE/DX = 0.0 ! ! D29 D(16,11,13,12) 32.7786 -DE/DX = 0.0 ! ! D30 D(16,11,13,23) -160.8664 -DE/DX = 0.0 ! ! D31 D(13,11,16,17) 83.403 -DE/DX = 0.0 ! ! D32 D(13,11,16,18) -161.0295 -DE/DX = 0.0 ! ! D33 D(13,11,16,19) -35.9952 -DE/DX = 0.0 ! ! D34 D(14,11,16,17) -75.0076 -DE/DX = 0.0 ! ! D35 D(14,11,16,18) 40.5599 -DE/DX = 0.0 ! ! D36 D(14,11,16,19) 165.5942 -DE/DX = 0.0 ! ! D37 D(10,12,13,11) 2.7882 -DE/DX = 0.0 ! ! D38 D(10,12,13,23) -163.7282 -DE/DX = 0.0 ! ! D39 D(22,12,13,11) 167.6637 -DE/DX = 0.0 ! ! D40 D(22,12,13,23) 1.1473 -DE/DX = 0.0 ! ! D41 D(11,16,19,10) 6.9279 -DE/DX = 0.0 ! ! D42 D(11,16,19,20) 124.8101 -DE/DX = 0.0 ! ! D43 D(11,16,19,21) -118.457 -DE/DX = 0.0 ! ! D44 D(17,16,19,10) -111.0389 -DE/DX = 0.0 ! ! D45 D(17,16,19,20) 6.8433 -DE/DX = 0.0 ! ! D46 D(17,16,19,21) 123.5762 -DE/DX = 0.0 ! ! D47 D(18,16,19,10) 131.405 -DE/DX = 0.0 ! ! D48 D(18,16,19,20) -110.7128 -DE/DX = 0.0 ! ! D49 D(18,16,19,21) 6.0201 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.347771 -0.672850 -1.222338 2 6 0 -0.421741 0.703893 -1.100569 3 8 0 -2.006749 -0.226950 0.371714 4 1 0 -0.117764 1.436103 -1.827136 5 1 0 0.064691 -1.222132 -2.050630 6 6 0 -1.465407 1.022968 -0.100502 7 6 0 -1.400859 -1.287208 -0.380530 8 8 0 -1.857938 2.083339 0.343301 9 8 0 -1.747903 -2.443270 -0.248763 10 6 0 1.336747 -1.341859 0.195668 11 6 0 1.492225 1.406581 0.104332 12 6 0 2.311473 -0.748931 -0.585526 13 6 0 2.369981 0.660572 -0.653891 14 1 0 1.405246 2.477084 -0.057643 15 1 0 1.150856 -2.409781 0.122828 16 6 0 1.037290 0.888482 1.455880 17 1 0 1.817984 1.167120 2.176337 18 1 0 0.122606 1.397156 1.768738 19 6 0 0.858706 -0.668371 1.474565 20 1 0 1.468074 -1.083123 2.287526 21 1 0 -0.176843 -0.929349 1.694506 22 1 0 2.851598 -1.339125 -1.319152 23 1 0 2.939466 1.127983 -1.451076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384095 0.000000 3 O 2.343509 2.355066 0.000000 4 H 2.205984 1.075376 3.341998 0.000000 5 H 1.076059 2.202000 3.339012 2.673846 0.000000 6 C 2.320221 1.480264 1.441643 2.228921 3.344349 7 C 1.481577 2.332726 1.434267 3.339974 2.222905 8 O 3.511183 2.459734 2.315251 2.856207 4.511490 9 O 2.458172 3.519790 2.316046 4.494236 2.832561 10 C 2.301285 2.992927 3.528878 3.731543 2.584244 11 C 3.077282 2.368296 3.870754 2.514658 3.686712 12 C 2.735488 3.137902 4.453742 3.495306 2.723689 13 C 3.080149 2.827563 4.582066 2.857766 3.287828 14 H 3.788359 2.751324 4.374684 2.556229 4.410588 15 H 2.659376 3.696584 3.846709 4.494728 2.704475 16 C 3.395438 2.949285 3.418447 3.523100 4.206691 17 H 4.430234 3.996131 4.452940 4.455028 5.162346 18 H 3.667793 3.001641 3.020521 3.604109 4.631586 19 C 2.954469 3.186530 3.101929 4.035286 3.655695 20 H 3.973003 4.271302 4.059281 5.078565 4.561623 21 H 2.933084 3.246521 2.364677 4.242737 3.764320 22 H 3.269443 3.864771 5.263032 4.095980 2.883678 23 H 3.755162 3.405939 5.442743 3.095645 3.761228 6 7 8 9 10 6 C 0.000000 7 C 2.327981 0.000000 8 O 1.214672 3.477563 0.000000 9 O 3.480890 1.214200 4.566491 0.000000 10 C 3.678612 2.798119 4.686127 3.305403 0.000000 11 C 2.989432 3.982653 3.426179 5.044251 2.754349 12 C 4.199964 3.756750 5.125277 4.411659 1.382722 13 C 3.892014 4.252976 4.570991 5.172517 2.408122 14 H 3.218220 4.706206 3.311217 5.847116 3.827948 15 H 4.321860 2.832805 5.411985 2.922671 1.086425 16 C 2.950238 3.748413 3.323832 4.665156 2.579191 17 H 3.998179 4.787718 4.208548 5.624196 3.232587 18 H 2.481100 3.761131 2.534811 4.724192 3.383916 19 C 3.277646 2.988305 4.028873 3.593680 1.522394 20 H 4.329389 3.923130 4.986868 4.315700 2.111885 21 H 2.948558 2.435580 3.705148 2.921726 2.169708 22 H 5.069628 4.355123 6.054481 4.849772 2.142303 23 H 4.608469 5.081106 5.210334 6.014220 3.373514 11 12 13 14 15 11 C 0.000000 12 C 2.406928 0.000000 13 C 1.379089 1.412372 0.000000 14 H 1.086176 3.392209 2.141482 0.000000 15 H 3.831644 2.146443 3.393615 4.896809 0.000000 16 C 1.517259 2.910670 2.505822 2.224815 3.559279 17 H 2.111082 3.397451 2.927710 2.622409 4.178060 18 H 2.155503 3.865150 3.385615 2.479330 4.273066 19 C 2.565991 2.522101 2.929226 3.541222 2.223748 20 H 3.311427 3.012877 3.536360 4.263665 2.558626 21 H 3.281922 3.379765 3.811710 4.144492 2.534687 22 H 3.378328 1.085482 2.161785 4.271627 2.473486 23 H 2.142759 2.160176 1.085491 2.472967 4.265217 16 17 18 19 20 16 C 0.000000 17 H 1.098263 0.000000 18 H 1.092372 1.758796 0.000000 19 C 1.567173 2.186716 2.212416 0.000000 20 H 2.182759 2.279999 2.869009 1.097385 0.000000 21 H 2.198993 2.933714 2.346871 1.090342 1.755298 22 H 3.994340 4.423581 4.946686 3.496625 3.871408 23 H 3.482245 3.797023 4.286532 4.014452 4.585971 21 22 23 21 H 0.000000 22 H 4.292028 0.000000 23 H 4.882487 2.472195 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 -0.499751 -0.737868 -1.108487 2 6 0 -0.340065 0.633657 -1.204078 3 8 0 -2.009014 0.221985 0.405727 4 1 0 0.057544 1.183302 -2.038482 5 1 0 -0.211343 -1.469774 -1.842680 6 6 0 -1.283230 1.274617 -0.260260 7 6 0 -1.612357 -1.028376 -0.174257 8 8 0 -1.479597 2.441559 0.013810 9 8 0 -2.142109 -2.074866 0.139595 10 6 0 1.095397 -1.455885 0.386793 11 6 0 1.702107 1.179429 -0.136140 12 6 0 2.129179 -1.163665 -0.483735 13 6 0 2.418703 0.188101 -0.773044 14 1 0 1.788904 2.211376 -0.463755 15 1 0 0.732472 -2.475298 0.483759 16 6 0 1.211561 0.959896 1.282748 17 1 0 2.050656 1.209967 1.945746 18 1 0 0.404698 1.657906 1.517336 19 6 0 0.777609 -0.522655 1.546870 20 1 0 1.335699 -0.904411 2.411192 21 1 0 -0.279208 -0.567770 1.811344 22 1 0 2.539689 -1.942424 -1.118785 23 1 0 3.031724 0.424197 -1.637194 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1759110 0.8772013 0.6668742 ********************************************************************** 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 -- -19.09060 -19.05041 -19.04973 -10.27121 -10.27026 Alpha occ. eigenvalues -- -10.16763 -10.16620 -10.16442 -10.16242 -10.14851 Alpha occ. eigenvalues -- -10.14592 -10.14302 -10.14220 -1.12046 -1.07822 Alpha occ. eigenvalues -- -1.03213 -0.87367 -0.82502 -0.77205 -0.76929 Alpha occ. eigenvalues -- -0.68979 -0.64263 -0.62366 -0.60769 -0.57554 Alpha occ. eigenvalues -- -0.53904 -0.50792 -0.50153 -0.49302 -0.45813 Alpha occ. eigenvalues -- -0.45359 -0.44685 -0.43946 -0.43586 -0.42503 Alpha occ. eigenvalues -- -0.41724 -0.41150 -0.37876 -0.37395 -0.36707 Alpha occ. eigenvalues -- -0.35608 -0.34404 -0.30555 -0.29558 -0.26939 Alpha occ. eigenvalues -- -0.26527 -0.23986 Alpha virt. eigenvalues -- -0.08112 -0.04769 0.04061 0.04582 0.08893 Alpha virt. eigenvalues -- 0.09553 0.11921 0.13284 0.13582 0.14226 Alpha virt. eigenvalues -- 0.16457 0.17556 0.17926 0.19103 0.19603 Alpha virt. eigenvalues -- 0.20830 0.23360 0.23635 0.24124 0.25372 Alpha virt. eigenvalues -- 0.28440 0.30938 0.34060 0.37688 0.41567 Alpha virt. eigenvalues -- 0.43805 0.47110 0.49886 0.61744 0.64012 Alpha virt. eigenvalues -- 0.66389 0.67169 0.68673 0.69405 0.72852 Alpha virt. eigenvalues -- 0.73020 0.74433 0.75341 0.76452 0.77665 Alpha virt. eigenvalues -- 0.77835 0.79802 0.81053 0.82423 0.84822 Alpha virt. eigenvalues -- 0.85474 0.88119 0.91764 0.93586 0.95035 Alpha virt. eigenvalues -- 0.97574 0.98934 0.99875 1.00646 1.02140 Alpha virt. eigenvalues -- 1.02707 1.05398 1.06279 1.08369 1.09224 Alpha virt. eigenvalues -- 1.10286 1.11704 1.14349 1.24052 1.27280 Alpha virt. eigenvalues -- 1.34108 1.36872 1.43387 1.47935 1.48674 Alpha virt. eigenvalues -- 1.51182 1.55346 1.56398 1.56958 1.60989 Alpha virt. eigenvalues -- 1.64151 1.65552 1.67440 1.70206 1.76774 Alpha virt. eigenvalues -- 1.80123 1.84563 2.02309 2.10281 2.15583 Alpha virt. eigenvalues -- 2.31405 2.86426 3.16627 3.32129 3.53675 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.09060 -19.05041 -19.04973 -10.27121 -10.27026 1 1 C 1S 0.00011 0.00012 -0.00018 -0.00253 -0.00438 2 2S 0.00029 0.00025 -0.00120 -0.00207 -0.00333 3 2PX 0.00057 0.00066 -0.00028 0.00002 0.00076 4 2PY 0.00113 -0.00030 -0.00137 0.00061 -0.00053 5 2PZ -0.00041 -0.00029 -0.00035 0.00025 -0.00073 6 3S 0.00041 -0.02203 0.00933 0.03679 0.01425 7 3PX 0.00180 0.00110 -0.00360 -0.01477 -0.00659 8 3PY -0.00684 -0.01376 0.01372 0.00527 0.00053 9 3PZ -0.00343 -0.00333 0.00743 0.01362 0.00686 10 2 C 1S 0.00011 -0.00017 0.00002 0.00261 -0.00461 11 2S 0.00035 -0.00065 -0.00023 0.00239 -0.00357 12 2PX 0.00019 -0.00047 0.00052 0.00039 0.00076 13 2PY -0.00125 0.00083 0.00121 0.00069 0.00009 14 2PZ -0.00034 0.00004 -0.00040 -0.00020 -0.00075 15 3S 0.00079 0.02215 -0.00846 -0.03690 0.01703 16 3PX 0.00326 -0.00752 -0.00254 0.01345 -0.00668 17 3PY 0.00543 -0.01715 -0.00104 -0.00055 0.00327 18 3PZ -0.00330 0.00908 0.00154 -0.01470 0.00779 19 3 O 1S 0.98279 0.00077 0.00327 0.00000 0.00010 20 2S 0.10776 -0.00004 -0.00015 0.00003 0.00125 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-0.00058 -0.00040 0.00030 0.73783 0.65363 42 2S -0.00157 -0.00329 0.00161 0.08403 0.06862 43 2PX -0.00065 0.00080 -0.00102 0.00069 0.00038 44 2PY 0.00152 -0.00057 -0.00139 0.00129 -0.00058 45 2PZ 0.00048 -0.00040 0.00034 0.00052 0.00067 46 3S 0.01408 -0.00501 0.01560 -0.05518 -0.03485 47 3PX -0.00125 0.01030 -0.01331 -0.02318 -0.00932 48 3PY 0.01576 0.02236 -0.02729 -0.02443 -0.00219 49 3PZ 0.00511 -0.00714 0.00818 0.01427 0.00400 50 8 O 1S -0.00225 0.87708 0.44378 -0.00051 0.00022 51 2S -0.00063 0.09785 0.04812 -0.00324 0.00057 52 2PX -0.00039 0.00063 0.00031 0.00041 -0.00049 53 2PY -0.00026 -0.00422 -0.00206 -0.00049 0.00072 54 2PZ 0.00048 -0.00099 -0.00046 -0.00039 0.00041 55 3S 0.00279 -0.06544 -0.02663 0.01434 -0.00155 56 3PX 0.00233 -0.00274 -0.00115 -0.00103 0.00142 57 3PY 0.00115 0.01719 0.00718 -0.00676 0.00421 58 3PZ -0.00274 0.00397 0.00165 0.00005 -0.00022 59 9 O 1S -0.00268 -0.44405 0.87694 0.00054 0.00016 60 2S -0.00077 -0.05035 0.09672 0.00339 0.00015 61 2PX -0.00031 -0.00100 0.00182 -0.00062 -0.00067 62 2PY 0.00037 -0.00196 0.00374 -0.00041 -0.00048 63 2PZ 0.00047 0.00053 -0.00108 0.00036 0.00033 64 3S 0.00335 0.03675 -0.06022 -0.01514 0.00004 65 3PX 0.00201 0.00444 -0.00706 -0.00113 0.00046 66 3PY -0.00177 0.00860 -0.01430 -0.00727 -0.00361 67 3PZ -0.00267 -0.00228 0.00417 0.00065 0.00017 68 10 C 1S -0.00001 0.00000 0.00009 -0.00109 0.00020 69 2S 0.00002 -0.00005 0.00069 -0.00052 0.00048 70 2PX -0.00020 0.00027 -0.00065 0.00107 0.00096 71 2PY -0.00024 -0.00004 0.00039 -0.00012 0.00040 72 2PZ -0.00005 -0.00019 0.00023 -0.00016 -0.00020 73 3S 0.00110 -0.00160 -0.00107 -0.00489 -0.00486 74 3PX 0.00080 -0.00190 0.00302 -0.00510 -0.00505 75 3PY 0.00252 0.00006 -0.00318 -0.00350 -0.00413 76 3PZ 0.00054 0.00176 -0.00254 0.00223 0.00262 77 11 C 1S 0.00002 -0.00003 -0.00007 -0.00026 0.00028 78 2S 0.00009 -0.00006 -0.00041 -0.00076 0.00052 79 2PX 0.00009 -0.00030 -0.00008 -0.00020 0.00034 80 2PY 0.00020 -0.00002 -0.00008 0.00011 -0.00050 81 2PZ -0.00025 0.00037 0.00025 0.00011 -0.00009 82 3S -0.00079 0.00230 0.00204 0.00702 -0.00337 83 3PX -0.00079 0.00116 -0.00053 -0.00169 -0.00050 84 3PY -0.00116 -0.00064 -0.00017 -0.00391 0.00406 85 3PZ 0.00205 -0.00239 -0.00087 0.00192 0.00054 86 12 C 1S 0.00003 -0.00004 -0.00003 -0.00058 -0.00040 87 2S 0.00023 -0.00024 -0.00019 -0.00085 -0.00058 88 2PX -0.00002 0.00002 0.00007 -0.00003 -0.00025 89 2PY 0.00000 -0.00005 -0.00009 0.00009 -0.00020 90 2PZ -0.00004 -0.00005 0.00010 0.00004 0.00014 91 3S -0.00075 0.00170 -0.00051 0.00808 0.00560 92 3PX 0.00071 -0.00156 0.00042 -0.00278 -0.00209 93 3PY -0.00040 -0.00044 0.00241 0.00120 0.00029 94 3PZ -0.00067 0.00130 -0.00087 0.00251 0.00237 95 13 C 1S -0.00001 0.00003 0.00002 0.00023 -0.00057 96 2S -0.00001 0.00015 0.00004 0.00044 -0.00071 97 2PX 0.00000 0.00004 0.00008 0.00003 0.00001 98 2PY -0.00011 0.00011 0.00001 0.00001 0.00026 99 2PZ -0.00003 0.00002 -0.00003 0.00002 0.00016 100 3S 0.00074 -0.00186 -0.00219 -0.00445 0.00376 101 3PX -0.00014 0.00087 0.00036 0.00261 -0.00133 102 3PY 0.00101 -0.00196 0.00060 0.00060 0.00077 103 3PZ -0.00011 -0.00049 -0.00004 -0.00249 0.00030 104 14 H 1S 0.00017 -0.00012 -0.00012 0.00003 -0.00021 105 2S 0.00118 -0.00035 -0.00049 0.00126 -0.00149 106 15 H 1S 0.00005 -0.00027 0.00018 -0.00055 -0.00082 107 2S 0.00175 0.00046 -0.00137 -0.00160 -0.00131 108 16 C 1S 0.00006 -0.00003 0.00007 0.00190 -0.00052 109 2S 0.00048 -0.00002 0.00044 0.00229 -0.00040 110 2PX -0.00031 -0.00045 -0.00027 -0.00132 0.00075 111 2PY -0.00027 -0.00008 0.00009 -0.00035 0.00043 112 2PZ -0.00009 -0.00053 -0.00023 -0.00087 0.00066 113 3S -0.00125 0.00250 -0.00138 -0.00725 -0.00198 114 3PX 0.00037 0.00128 0.00159 0.00513 -0.00153 115 3PY 0.00083 0.00172 0.00066 0.00387 -0.00206 116 3PZ 0.00101 0.00150 0.00098 0.00635 -0.00283 117 17 H 1S 0.00003 -0.00040 -0.00011 -0.00032 0.00038 118 2S -0.00058 -0.00132 -0.00069 -0.00367 0.00195 119 18 H 1S 0.00037 0.00047 0.00022 0.00153 -0.00097 120 2S -0.00096 -0.00322 -0.00004 -0.00142 0.00369 121 19 C 1S 0.00007 0.00002 -0.00018 -0.00067 -0.00022 122 2S 0.00063 0.00012 -0.00102 -0.00092 0.00002 123 2PX -0.00033 0.00006 0.00016 0.00038 0.00031 124 2PY 0.00013 -0.00002 -0.00022 0.00034 -0.00047 125 2PZ -0.00030 0.00021 -0.00030 0.00077 0.00099 126 3S -0.00109 -0.00137 0.00650 0.00295 -0.00389 127 3PX 0.00063 0.00033 -0.00145 0.00060 0.00178 128 3PY 0.00039 0.00127 -0.00011 0.00295 0.00149 129 3PZ 0.00192 -0.00098 -0.00124 -0.00554 -0.00417 130 20 H 1S -0.00009 0.00025 -0.00022 0.00036 0.00047 131 2S -0.00077 0.00047 0.00007 0.00190 0.00195 132 21 H 1S -0.00002 -0.00044 0.00008 -0.00091 -0.00108 133 2S -0.00052 0.00189 -0.00266 0.00398 0.00622 134 22 H 1S -0.00008 0.00003 0.00021 -0.00010 0.00000 135 2S -0.00020 0.00025 0.00023 0.00056 0.00040 136 23 H 1S -0.00010 0.00009 0.00011 -0.00018 -0.00016 137 2S -0.00009 -0.00007 -0.00004 -0.00087 -0.00001 6 7 8 9 10 O O O O O Eigenvalues -- -10.16763 -10.16620 -10.16442 -10.16242 -10.14851 1 1 C 1S -0.60770 0.75806 -0.10955 0.13339 0.00849 2 2S -0.07828 0.08457 -0.01020 0.01142 0.00003 3 2PX -0.00049 -0.00037 0.00010 0.00012 -0.00199 4 2PY -0.00041 0.00081 0.00002 -0.00148 0.00033 5 2PZ -0.00309 0.00086 0.00017 0.00001 0.00040 6 3S 0.10017 -0.07495 -0.00946 0.01862 -0.00211 7 3PX -0.00416 0.00979 -0.00299 -0.00066 0.01139 8 3PY 0.01880 -0.01429 -0.01243 0.01737 -0.00054 9 3PZ 0.02514 -0.00764 -0.00417 0.00224 -0.00660 10 2 C 1S 0.10579 -0.12382 -0.31679 0.92011 -0.00185 11 2S 0.01754 -0.01721 -0.04321 0.10393 0.00001 12 2PX 0.00006 0.00047 -0.00155 -0.00029 0.00061 13 2PY 0.00014 0.00154 -0.00061 -0.00030 -0.00016 14 2PZ 0.00118 -0.00068 -0.00184 0.00150 -0.00040 15 3S -0.05204 0.03746 0.05806 -0.08965 0.00092 16 3PX 0.00504 -0.00738 0.00191 0.01183 -0.00637 17 3PY 0.01938 -0.01486 -0.00218 0.00804 0.00271 18 3PZ -0.01603 0.00698 0.01554 -0.01420 0.00494 19 3 O 1S -0.00005 0.00002 -0.00003 0.00005 0.00002 20 2S -0.00008 0.00002 -0.00003 0.00007 0.00016 21 2PX 0.00023 -0.00001 -0.00004 -0.00009 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0.00036 42 2S 0.00202 -0.00192 0.00038 -0.00121 -0.00084 43 2PX -0.00129 -0.00044 0.00046 -0.00061 0.00022 44 2PY 0.00013 -0.00023 -0.00004 -0.00011 0.00004 45 2PZ 0.00047 0.00044 -0.00052 0.00070 -0.00005 46 3S -0.03087 0.02252 -0.00040 0.00042 0.00914 47 3PX -0.01436 0.00933 -0.00035 0.00111 0.00330 48 3PY -0.00901 0.00471 0.00223 0.00022 0.00117 49 3PZ 0.00894 -0.00800 0.00207 -0.00153 -0.00382 50 8 O 1S 0.00005 -0.00003 -0.00001 0.00000 -0.00002 51 2S 0.00046 -0.00031 0.00007 -0.00015 -0.00019 52 2PX 0.00013 -0.00010 -0.00017 0.00014 -0.00005 53 2PY -0.00008 0.00006 0.00000 0.00008 0.00001 54 2PZ -0.00017 0.00010 0.00001 -0.00012 0.00007 55 3S -0.00145 0.00076 -0.00011 0.00083 0.00090 56 3PX -0.00089 0.00053 0.00156 -0.00151 0.00040 57 3PY 0.00071 -0.00051 -0.00051 0.00042 -0.00027 58 3PZ 0.00083 -0.00054 -0.00045 0.00140 -0.00049 59 9 O 1S 0.00005 0.00002 -0.00001 -0.00004 0.00000 60 2S 0.00059 0.00008 0.00003 -0.00044 0.00000 61 2PX -0.00011 0.00016 0.00007 -0.00013 0.00001 62 2PY 0.00008 -0.00011 0.00005 -0.00007 -0.00002 63 2PZ 0.00007 -0.00010 0.00001 0.00005 -0.00013 64 3S -0.00278 0.00013 0.00050 0.00128 -0.00002 65 3PX 0.00136 -0.00145 -0.00006 0.00045 -0.00033 66 3PY -0.00050 0.00000 -0.00007 0.00040 0.00004 67 3PZ -0.00087 0.00118 -0.00036 -0.00008 0.00076 68 10 C 1S 0.76189 0.61690 0.10437 0.03183 0.02210 69 2S 0.09454 0.06625 0.00924 0.00258 -0.00002 70 2PX -0.00099 0.00031 -0.00008 0.00022 -0.00122 71 2PY 0.00273 0.00011 -0.00105 -0.00063 -0.00051 72 2PZ -0.00118 -0.00010 0.00000 0.00039 0.00032 73 3S -0.10523 -0.04921 0.00367 -0.00083 0.02647 74 3PX -0.00560 -0.00787 0.00323 0.00039 0.01291 75 3PY -0.02530 -0.00408 0.00879 0.00141 0.00932 76 3PZ 0.00785 -0.00080 -0.00022 -0.00179 -0.00957 77 11 C 1S -0.12363 -0.02256 0.92224 0.32615 0.00164 78 2S -0.01894 -0.00284 0.10951 0.03163 -0.00007 79 2PX 0.00110 0.00019 -0.00179 0.00119 -0.00023 80 2PY 0.00170 0.00047 -0.00197 0.00060 0.00068 81 2PZ -0.00053 0.00003 -0.00004 -0.00007 0.00046 82 3S 0.03435 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0.37372 41 7 C 1S 1.98582 42 2S 0.42574 43 2PX 0.52708 44 2PY 0.56725 45 2PZ 0.49665 46 3S 0.60035 47 3PX 0.34255 48 3PY 0.02692 49 3PZ 0.37682 50 8 O 1S 1.98639 51 2S 0.43821 52 2PX 0.72019 53 2PY 0.68825 54 2PZ 0.70601 55 3S 1.56979 56 3PX 0.81217 57 3PY 0.74379 58 3PZ 0.79957 59 9 O 1S 1.98638 60 2S 0.43880 61 2PX 0.70781 62 2PY 0.71142 63 2PZ 0.69537 64 3S 1.56450 65 3PX 0.79022 66 3PY 0.77638 67 3PZ 0.78843 68 10 C 1S 1.98816 69 2S 0.39115 70 2PX 0.50720 71 2PY 0.57423 72 2PZ 0.52911 73 3S 1.00881 74 3PX 0.39876 75 3PY 0.44007 76 3PZ 0.35414 77 11 C 1S 1.98804 78 2S 0.39283 79 2PX 0.45401 80 2PY 0.60681 81 2PZ 0.55391 82 3S 0.99852 83 3PX 0.42543 84 3PY 0.40709 85 3PZ 0.35783 86 12 C 1S 1.98650 87 2S 0.40070 88 2PX 0.52454 89 2PY 0.60864 90 2PZ 0.54433 91 3S 0.91191 92 3PX 0.40605 93 3PY 0.34338 94 3PZ 0.43637 95 13 C 1S 1.98630 96 2S 0.40127 97 2PX 0.51159 98 2PY 0.62306 99 2PZ 0.54668 100 3S 0.90252 101 3PX 0.47214 102 3PY 0.25184 103 3PZ 0.46710 104 14 H 1S 0.47685 105 2S 0.31306 106 15 H 1S 0.47517 107 2S 0.30472 108 16 C 1S 1.98774 109 2S 0.36195 110 2PX 0.57615 111 2PY 0.55031 112 2PZ 0.54707 113 3S 1.10162 114 3PX 0.51743 115 3PY 0.40673 116 3PZ 0.36958 117 17 H 1S 0.46839 118 2S 0.30649 119 18 H 1S 0.47195 120 2S 0.29946 121 19 C 1S 1.98767 122 2S 0.36192 123 2PX 0.58651 124 2PY 0.53625 125 2PZ 0.55155 126 3S 1.10204 127 3PX 0.53046 128 3PY 0.35498 129 3PZ 0.41490 130 20 H 1S 0.46778 131 2S 0.30419 132 21 H 1S 0.47217 133 2S 0.29053 134 22 H 1S 0.47723 135 2S 0.32724 136 23 H 1S 0.47702 137 2S 0.32815 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.930214 0.174624 -0.093756 -0.031662 0.384825 -0.051306 2 C 0.174624 5.894692 -0.098836 0.387843 -0.031302 0.073896 3 O -0.093756 -0.098836 8.415626 0.001369 0.001503 0.185694 4 H -0.031662 0.387843 0.001369 0.451744 -0.001156 -0.031387 5 H 0.384825 -0.031302 0.001503 -0.001156 0.459053 0.003978 6 C -0.051306 0.073896 0.185694 -0.031387 0.003978 4.723116 7 C 0.060170 -0.045255 0.168787 0.003748 -0.031532 -0.076379 8 O 0.003261 -0.077929 -0.041434 -0.001065 -0.000006 0.534365 9 O -0.079567 0.003448 -0.041223 -0.000004 -0.000918 -0.000804 10 C 0.046062 -0.013552 -0.001263 0.000562 -0.008557 0.000111 11 C -0.009436 0.041940 -0.000030 -0.006373 0.000613 0.000139 12 C -0.019898 -0.022014 0.000006 0.000007 -0.002995 0.000236 13 C -0.024009 -0.014534 -0.000005 -0.002970 0.000044 0.000215 14 H 0.000330 -0.006527 0.000008 0.000341 -0.000008 0.000647 15 H -0.011225 0.000689 0.000029 -0.000009 0.000185 -0.000018 16 C -0.002627 -0.007357 -0.000191 0.000062 -0.000020 -0.014516 17 H -0.000025 0.001061 -0.000005 -0.000004 0.000001 0.000161 18 H 0.000001 -0.004524 -0.000916 0.000105 -0.000005 0.005243 19 C -0.011219 -0.006641 -0.002376 0.000071 0.000488 0.001467 20 H 0.001105 0.000007 0.000086 0.000001 -0.000001 0.000004 21 H -0.004600 0.001024 0.013737 -0.000025 0.000056 -0.000642 22 H 0.000878 -0.000088 0.000000 -0.000004 0.000524 0.000002 23 H -0.000074 0.000954 0.000000 0.000222 -0.000009 -0.000012 7 8 9 10 11 12 1 C 0.060170 0.003261 -0.079567 0.046062 -0.009436 -0.019898 2 C -0.045255 -0.077929 0.003448 -0.013552 0.041940 -0.022014 3 O 0.168787 -0.041434 -0.041223 -0.001263 -0.000030 0.000006 4 H 0.003748 -0.001065 -0.000004 0.000562 -0.006373 0.000007 5 H -0.031532 -0.000006 -0.000918 -0.008557 0.000613 -0.002995 6 C -0.076379 0.534365 -0.000804 0.000111 0.000139 0.000236 7 C 4.731942 -0.000555 0.551033 -0.006925 0.000243 -0.000616 8 O -0.000555 8.041606 -0.000001 0.000013 -0.000337 0.000001 9 O 0.551033 -0.000001 8.026870 -0.001845 -0.000001 0.000033 10 C -0.006925 0.000013 -0.001845 5.365018 -0.040302 0.445674 11 C 0.000243 -0.000337 -0.000001 -0.040302 5.333933 -0.087072 12 C -0.000616 0.000001 0.000033 0.445674 -0.087072 5.194599 13 C 0.000224 0.000024 0.000001 -0.086726 0.451406 0.424762 14 H -0.000012 0.000530 0.000000 0.000036 0.384839 0.004263 15 H 0.002143 0.000000 0.003324 0.377068 0.000076 -0.038478 16 C 0.001260 -0.004091 0.000015 -0.049508 0.290709 -0.008507 17 H -0.000001 -0.000001 0.000000 0.003293 -0.051810 0.000796 18 H 0.000064 0.010193 0.000001 0.003086 -0.040308 -0.000090 19 C -0.008291 -0.000017 -0.000807 0.288183 -0.050577 -0.081112 20 H 0.000055 -0.000001 -0.000022 -0.047738 0.003545 -0.001239 21 H -0.000903 -0.000185 -0.000226 -0.040928 0.002722 0.003708 22 H -0.000021 0.000000 -0.000001 -0.043960 0.003865 0.391786 23 H 0.000005 0.000000 0.000000 0.003827 -0.043333 -0.041435 13 14 15 16 17 18 1 C -0.024009 0.000330 -0.011225 -0.002627 -0.000025 0.000001 2 C -0.014534 -0.006527 0.000689 -0.007357 0.001061 -0.004524 3 O -0.000005 0.000008 0.000029 -0.000191 -0.000005 -0.000916 4 H -0.002970 0.000341 -0.000009 0.000062 -0.000004 0.000105 5 H 0.000044 -0.000008 0.000185 -0.000020 0.000001 -0.000005 6 C 0.000215 0.000647 -0.000018 -0.014516 0.000161 0.005243 7 C 0.000224 -0.000012 0.002143 0.001260 -0.000001 0.000064 8 O 0.000024 0.000530 0.000000 -0.004091 -0.000001 0.010193 9 O 0.000001 0.000000 0.003324 0.000015 0.000000 0.000001 10 C -0.086726 0.000036 0.377068 -0.049508 0.003293 0.003086 11 C 0.451406 0.384839 0.000076 0.290709 -0.051810 -0.040308 12 C 0.424762 0.004263 -0.038478 -0.008507 0.000796 -0.000090 13 C 5.192013 -0.041510 0.004263 -0.084872 -0.002915 0.004307 14 H -0.041510 0.489675 0.000000 -0.039706 -0.000265 -0.001484 15 H 0.004263 0.000000 0.484514 0.002921 -0.000032 -0.000045 16 C -0.084872 -0.039706 0.002921 5.427268 0.378321 0.354840 17 H -0.002915 -0.000265 -0.000032 0.378321 0.520853 -0.028421 18 H 0.004307 -0.001484 -0.000045 0.354840 -0.028421 0.505548 19 C -0.008583 0.002976 -0.039268 0.244380 -0.040548 -0.031208 20 H 0.000183 -0.000039 -0.001441 -0.039028 -0.008196 0.001921 21 H -0.000017 -0.000057 -0.000722 -0.033898 0.002649 -0.006841 22 H -0.040890 -0.000048 -0.004040 -0.000075 -0.000009 0.000002 23 H 0.392082 -0.004080 -0.000046 0.003198 -0.000019 -0.000055 19 20 21 22 23 1 C -0.011219 0.001105 -0.004600 0.000878 -0.000074 2 C -0.006641 0.000007 0.001024 -0.000088 0.000954 3 O -0.002376 0.000086 0.013737 0.000000 0.000000 4 H 0.000071 0.000001 -0.000025 -0.000004 0.000222 5 H 0.000488 -0.000001 0.000056 0.000524 -0.000009 6 C 0.001467 0.000004 -0.000642 0.000002 -0.000012 7 C -0.008291 0.000055 -0.000903 -0.000021 0.000005 8 O -0.000017 -0.000001 -0.000185 0.000000 0.000000 9 O -0.000807 -0.000022 -0.000226 -0.000001 0.000000 10 C 0.288183 -0.047738 -0.040928 -0.043960 0.003827 11 C -0.050577 0.003545 0.002722 0.003865 -0.043333 12 C -0.081112 -0.001239 0.003708 0.391786 -0.041435 13 C -0.008583 0.000183 -0.000017 -0.040890 0.392082 14 H 0.002976 -0.000039 -0.000057 -0.000048 -0.004080 15 H -0.039268 -0.001441 -0.000722 -0.004040 -0.000046 16 C 0.244380 -0.039028 -0.033898 -0.000075 0.003198 17 H -0.040548 -0.008196 0.002649 -0.000009 -0.000019 18 H -0.031208 0.001921 -0.006841 0.000002 -0.000055 19 C 5.442230 0.371302 0.352758 0.003163 -0.000074 20 H 0.371302 0.516744 -0.025235 -0.000040 -0.000003 21 H 0.352758 -0.025235 0.500378 -0.000052 0.000002 22 H 0.003163 -0.000040 -0.000052 0.497242 -0.003770 23 H -0.000074 -0.000003 0.000002 -0.003770 0.497789 Mulliken atomic charges: 1 1 C -0.262066 2 C -0.251619 3 O -0.506809 4 H 0.228587 5 H 0.225241 6 C 0.645790 7 C 0.650816 8 O -0.464369 9 O -0.459307 10 C -0.191630 11 C -0.184449 12 C -0.162415 13 C -0.162494 14 H 0.210090 15 H 0.220112 16 C -0.418579 17 H 0.225117 18 H 0.228585 19 C -0.426296 20 H 0.228030 21 H 0.237297 22 H 0.195537 23 H 0.194831 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.036825 2 C -0.023033 3 O -0.506809 4 H 0.000000 5 H 0.000000 6 C 0.645790 7 C 0.650816 8 O -0.464369 9 O -0.459307 10 C 0.028482 11 C 0.025641 12 C 0.033122 13 C 0.032337 14 H 0.000000 15 H 0.000000 16 C 0.035123 17 H 0.000000 18 H 0.000000 19 C 0.039031 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1885.6055 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.9446 Y= -0.6605 Z= -1.8737 Tot= 5.3288 Quadrupole moment (field-independent basis, Debye-Ang): XX= -82.9867 YY= -81.3675 ZZ= -69.2839 XY= -0.1622 XZ= 1.4099 YZ= 0.1064 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1074 YY= -3.4881 ZZ= 8.5955 XY= -0.1622 XZ= 1.4099 YZ= 0.1064 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.2696 YYY= -8.6626 ZZZ= 2.1320 XYY= 23.5302 XXY= 7.6287 XXZ= -12.5215 XZZ= 0.4869 YZZ= 0.6327 YYZ= -5.2153 XYZ= 0.7228 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1231.9477 YYYY= -849.5116 ZZZZ= -408.7411 XXXY= -11.1454 XXXZ= -12.9127 YYYX= 4.1781 YYYZ= 1.6875 ZZZX= -8.2251 ZZZY= -2.5214 XXYY= -365.2459 XXZZ= -249.8371 YYZZ= -188.3578 XXYZ= 5.5035 YYXZ= -2.3270 ZZXY= 1.5132 N-N= 8.139805446389D+02 E-N=-3.047832886574D+03 KE= 6.043560314471D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.090597 28.830096 2 O -19.050412 28.832122 3 O -19.049733 28.830914 4 O -10.271211 15.804906 5 O -10.270257 15.799715 6 O -10.167626 15.824129 7 O -10.166201 15.801581 8 O -10.164425 15.816194 9 O -10.162422 15.806796 10 O -10.148514 15.804494 11 O -10.145921 15.807027 12 O -10.143021 15.818945 13 O -10.142199 15.808926 14 O -1.120465 2.443127 15 O -1.078225 2.725336 16 O -1.032126 2.811735 17 O -0.873668 1.413016 18 O -0.825023 1.720950 19 O -0.772054 1.530992 20 O -0.769287 1.469934 21 O -0.689791 1.914571 22 O -0.642629 1.429057 23 O -0.623664 1.421473 24 O -0.607689 1.803292 25 O -0.575542 1.551245 26 O -0.539042 0.942392 27 O -0.507920 1.075398 28 O -0.501532 1.344441 29 O -0.493020 1.616347 30 O -0.458128 1.655327 31 O -0.453590 1.433357 32 O -0.446849 1.298891 33 O -0.439463 1.328439 34 O -0.435861 2.244338 35 O -0.425032 2.214715 36 O -0.417235 1.208193 37 O -0.411497 1.548364 38 O -0.378757 2.348150 39 O -0.373948 1.256750 40 O -0.367065 1.269619 41 O -0.356083 1.385462 42 O -0.344041 1.290053 43 O -0.305550 2.402736 44 O -0.295581 2.323918 45 O -0.269390 2.505536 46 O -0.265269 1.395773 47 O -0.239860 1.269244 48 V -0.081122 1.889034 49 V -0.047687 1.459843 50 V 0.040610 2.057302 51 V 0.045818 1.941214 52 V 0.088931 1.124248 53 V 0.095534 1.756092 54 V 0.119209 1.305502 55 V 0.132842 1.216601 56 V 0.135820 1.516615 57 V 0.142258 1.330700 58 V 0.164575 1.810256 59 V 0.175565 1.661915 60 V 0.179262 1.873465 61 V 0.191026 2.034561 62 V 0.196031 1.498623 63 V 0.208304 1.847162 64 V 0.233597 1.517809 65 V 0.236348 1.480393 66 V 0.241243 1.400390 67 V 0.253720 2.314351 68 V 0.284402 1.878631 69 V 0.309384 1.788470 70 V 0.340599 2.737624 71 V 0.376878 2.234965 72 V 0.415667 2.803545 73 V 0.438051 2.209120 74 V 0.471101 2.451786 75 V 0.498856 2.418844 76 V 0.617438 2.211457 77 V 0.640116 2.500716 78 V 0.663891 2.440663 79 V 0.671685 2.088893 80 V 0.686727 2.550106 81 V 0.694052 2.586100 82 V 0.728521 2.579218 83 V 0.730197 2.684847 84 V 0.744330 2.583333 85 V 0.753415 2.712542 86 V 0.764522 2.707447 87 V 0.776651 2.674394 88 V 0.778345 3.617459 89 V 0.798016 2.696553 90 V 0.810526 2.835598 91 V 0.824230 3.142598 92 V 0.848224 2.773921 93 V 0.854736 2.670332 94 V 0.881192 2.757898 95 V 0.917637 2.752393 96 V 0.935863 3.039095 97 V 0.950348 2.886105 98 V 0.975744 3.089906 99 V 0.989337 2.909046 100 V 0.998749 3.008270 101 V 1.006465 2.983191 102 V 1.021402 3.071370 103 V 1.027074 2.922981 104 V 1.053981 2.871130 105 V 1.062792 2.959733 106 V 1.083691 3.007187 107 V 1.092236 2.853737 108 V 1.102857 2.982051 109 V 1.117043 3.080142 110 V 1.143492 2.850628 111 V 1.240517 2.825162 112 V 1.272801 2.665568 113 V 1.341076 2.937646 114 V 1.368718 3.294990 115 V 1.433870 3.171984 116 V 1.479347 3.169659 117 V 1.486741 3.871474 118 V 1.511815 4.080462 119 V 1.553461 4.582956 120 V 1.563978 4.649837 121 V 1.569580 4.687900 122 V 1.609890 4.692660 123 V 1.641514 3.733545 124 V 1.655517 4.354693 125 V 1.674396 4.351231 126 V 1.702056 3.624421 127 V 1.767739 4.421017 128 V 1.801234 3.805383 129 V 1.845625 3.819279 130 V 2.023090 3.462994 131 V 2.102811 4.961986 132 V 2.155832 3.727605 133 V 2.314053 3.787979 134 V 2.864264 4.404090 135 V 3.166270 6.684552 136 V 3.321292 6.756682 137 V 3.536747 6.799146 Total kinetic energy from orbitals= 6.043560314471D+02 Unable to Open any file for archive entry. 1\1\GINC-CX1-50-4-2\FTS\RB3LYP\3-21G\C10H10O3\CSY07\16-Feb-2010\0\\# o pt=(calcfc,ts,noeigen) freq b3lyp/3-21g geom=connectivity pop=full\\Ti tle Card Required\\0,1\C,-0.3477705523,-0.6728496938,-1.2223375147\C,- 0.4217413176,0.7038931938,-1.1005693939\O,-2.006749014,-0.2269498943,0 .3717140653\H,-0.1177640533,1.4361029977,-1.8271360799\H,0.0646910096, -1.2221317063,-2.0506301752\C,-1.4654068719,1.0229680842,-0.1005017976 \C,-1.4008585489,-1.2872082514,-0.3805299725\O,-1.8579377367,2.0833391 973,0.3433011794\O,-1.7479032542,-2.4432704587,-0.248762711\C,1.336746 5012,-1.3418589468,0.1956681118\C,1.4922254828,1.406580834,0.104331550 9\C,2.3114730305,-0.7489310839,-0.5855256016\C,2.3699811983,0.66057156 67,-0.6538914309\H,1.4052456299,2.4770844014,-0.0576427522\H,1.1508560 643,-2.4097811772,0.122827531\C,1.0372901536,0.8884817357,1.4558800561 \H,1.8179839896,1.1671200843,2.1763373373\H,0.1226055241,1.3971560157, 1.768737625\C,0.8587060667,-0.668371283,1.4745646713\H,1.4680740625,-1 .083123472,2.2875256914\H,-0.176842856,-0.9293488899,1.6945060179\H,2. 8515983985,-1.3391250442,-1.3191519895\H,2.9394660932,1.1279827906,-1. 4510764185\\Version=EM64L-GDVRevH.01\State=1-A\HF=-609.3165213\RMSD=8. 596e-09\RMSF=1.260e-05\Dipole=1.9657274,0.1858986,-0.7048365\Quadrupol e=-3.7345463,-2.5226822,6.2572285,-0.4625309,0.8969172,-1.1665362\PG=C 01 [X(C10H10O3)]\\@ The archive entry for this job was punched. THE SCIENTIFIC THEORIST IS NOT TO BE ENVIED. FOR NATURE, OR MORE PRECISELY EXPERIMENT, IS AN INEXORABLE AND NOT VERY FRIENDLY JUDGE OF HIS WORK. IT NEVER SAYS "YES" TO A THEORY. IN THE MOST FAVORABLE CASES IT SAYS "MAYBE", AND IN THE GREAT MAJORITY OF CASES SIMPLY "NO"... PROBABLY EVERY THEORY WILL SOME DAY EXPERIENCE ITS "NO" - MOST THEORIES, SOON AFTER CONCEPTION. -- A.EINSTEIN, NOV 11, 1922. Job cpu time: 0 days 0 hours 21 minutes 12.6 seconds. File lengths (MBytes): RWF= 73 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian DV at Tue Feb 16 17:44:21 2010. Link1: Proceeding to internal job step number 2. ----------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/3-21G Freq ----------------------------------------------------------------- 1/5=1,10=4,11=1,18=20,29=7,30=1,38=1,40=1,46=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20,30=1,46=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: /work/csy07/Mod3/DA_3exo_b.chk Charge = 0 Multiplicity = 1 C,0,-0.3477705523,-0.6728496938,-1.2223375147 C,0,-0.4217413176,0.7038931938,-1.1005693939 O,0,-2.006749014,-0.2269498943,0.3717140653 H,0,-0.1177640533,1.4361029977,-1.8271360799 H,0,0.0646910096,-1.2221317063,-2.0506301752 C,0,-1.4654068719,1.0229680842,-0.1005017976 C,0,-1.4008585489,-1.2872082514,-0.3805299725 O,0,-1.8579377367,2.0833391973,0.3433011794 O,0,-1.7479032542,-2.4432704587,-0.248762711 C,0,1.3367465012,-1.3418589468,0.1956681118 C,0,1.4922254828,1.406580834,0.1043315509 C,0,2.3114730305,-0.7489310839,-0.5855256016 C,0,2.3699811983,0.6605715667,-0.6538914309 H,0,1.4052456299,2.4770844014,-0.0576427522 H,0,1.1508560643,-2.4097811772,0.122827531 C,0,1.0372901536,0.8884817357,1.4558800561 H,0,1.8179839896,1.1671200843,2.1763373373 H,0,0.1226055241,1.3971560157,1.768737625 C,0,0.8587060667,-0.668371283,1.4745646713 H,0,1.4680740625,-1.083123472,2.2875256914 H,0,-0.176842856,-0.9293488899,1.6945060179 H,0,2.8515983985,-1.3391250442,-1.3191519895 H,0,2.9394660932,1.1279827906,-1.4510764185 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3841 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0761 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.4816 calculate D2E/DX2 analytically ! ! R4 R(1,10) 2.3013 calculate D2E/DX2 analytically ! ! R5 R(1,12) 2.7355 calculate D2E/DX2 analytically ! ! R6 R(1,15) 2.6594 calculate D2E/DX2 analytically ! ! R7 R(2,4) 1.0754 calculate D2E/DX2 analytically ! ! R8 R(2,6) 1.4803 calculate D2E/DX2 analytically ! ! R9 R(2,11) 2.3683 calculate D2E/DX2 analytically ! ! R10 R(2,13) 2.8276 calculate D2E/DX2 analytically ! ! R11 R(2,14) 2.7513 calculate D2E/DX2 analytically ! ! R12 R(3,6) 1.4416 calculate D2E/DX2 analytically ! ! R13 R(3,7) 1.4343 calculate D2E/DX2 analytically ! ! R14 R(3,18) 3.0205 calculate D2E/DX2 analytically ! ! R15 R(3,21) 2.3647 calculate D2E/DX2 analytically ! ! R16 R(4,11) 2.5147 calculate D2E/DX2 analytically ! ! R17 R(4,13) 2.8578 calculate D2E/DX2 analytically ! ! R18 R(5,10) 2.5842 calculate D2E/DX2 analytically ! ! R19 R(5,12) 2.7237 calculate D2E/DX2 analytically ! ! R20 R(6,8) 1.2147 calculate D2E/DX2 analytically ! ! R21 R(6,18) 2.4811 calculate D2E/DX2 analytically ! ! R22 R(7,9) 1.2142 calculate D2E/DX2 analytically ! ! R23 R(7,21) 2.4356 calculate D2E/DX2 analytically ! ! R24 R(8,18) 2.5348 calculate D2E/DX2 analytically ! ! R25 R(9,21) 2.9217 calculate D2E/DX2 analytically ! ! R26 R(10,12) 1.3827 calculate D2E/DX2 analytically ! ! R27 R(10,15) 1.0864 calculate D2E/DX2 analytically ! ! R28 R(10,19) 1.5224 calculate D2E/DX2 analytically ! ! R29 R(11,13) 1.3791 calculate D2E/DX2 analytically ! ! R30 R(11,14) 1.0862 calculate D2E/DX2 analytically ! ! R31 R(11,16) 1.5173 calculate D2E/DX2 analytically ! ! R32 R(12,13) 1.4124 calculate D2E/DX2 analytically ! ! R33 R(12,22) 1.0855 calculate D2E/DX2 analytically ! ! R34 R(13,23) 1.0855 calculate D2E/DX2 analytically ! ! R35 R(16,17) 1.0983 calculate D2E/DX2 analytically ! ! R36 R(16,18) 1.0924 calculate D2E/DX2 analytically ! ! R37 R(16,19) 1.5672 calculate D2E/DX2 analytically ! ! R38 R(19,20) 1.0974 calculate D2E/DX2 analytically ! ! R39 R(19,21) 1.0903 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 126.5804 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 108.9346 calculate D2E/DX2 analytically ! ! A3 A(5,1,7) 119.8769 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 127.0652 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 108.1512 calculate D2E/DX2 analytically ! ! A6 A(4,2,6) 120.5968 calculate D2E/DX2 analytically ! ! A7 A(6,3,7) 108.0893 calculate D2E/DX2 analytically ! ! A8 A(2,6,3) 107.4071 calculate D2E/DX2 analytically ! ! A9 A(2,6,8) 131.5182 calculate D2E/DX2 analytically ! ! A10 A(3,6,8) 121.0541 calculate D2E/DX2 analytically ! ! A11 A(1,7,3) 106.9616 calculate D2E/DX2 analytically ! ! A12 A(1,7,9) 131.2716 calculate D2E/DX2 analytically ! ! A13 A(3,7,9) 121.7476 calculate D2E/DX2 analytically ! ! A14 A(12,10,15) 120.2813 calculate D2E/DX2 analytically ! ! A15 A(12,10,19) 120.4148 calculate D2E/DX2 analytically ! ! A16 A(15,10,19) 115.9412 calculate D2E/DX2 analytically ! ! A17 A(13,11,14) 120.1402 calculate D2E/DX2 analytically ! ! A18 A(13,11,16) 119.7276 calculate D2E/DX2 analytically ! ! A19 A(14,11,16) 116.4469 calculate D2E/DX2 analytically ! ! A20 A(10,12,13) 118.9791 calculate D2E/DX2 analytically ! ! A21 A(10,12,22) 119.9637 calculate D2E/DX2 analytically ! ! A22 A(13,12,22) 119.2935 calculate D2E/DX2 analytically ! ! A23 A(11,13,12) 119.1347 calculate D2E/DX2 analytically ! ! A24 A(11,13,23) 120.3154 calculate D2E/DX2 analytically ! ! A25 A(12,13,23) 119.144 calculate D2E/DX2 analytically ! ! A26 A(11,16,17) 106.5336 calculate D2E/DX2 analytically ! ! A27 A(11,16,18) 110.3149 calculate D2E/DX2 analytically ! ! A28 A(11,16,19) 112.5823 calculate D2E/DX2 analytically ! ! A29 A(17,16,18) 106.8098 calculate D2E/DX2 analytically ! ! A30 A(17,16,19) 108.9789 calculate D2E/DX2 analytically ! ! A31 A(18,16,19) 111.3314 calculate D2E/DX2 analytically ! ! A32 A(10,19,16) 113.1834 calculate D2E/DX2 analytically ! ! A33 A(10,19,20) 106.3058 calculate D2E/DX2 analytically ! ! A34 A(10,19,21) 111.2104 calculate D2E/DX2 analytically ! ! A35 A(16,19,20) 108.7242 calculate D2E/DX2 analytically ! ! A36 A(16,19,21) 110.39 calculate D2E/DX2 analytically ! ! A37 A(20,19,21) 106.7076 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,4) 2.7181 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,6) 159.4854 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,4) -152.8437 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,6) 3.9237 calculate D2E/DX2 analytically ! ! D5 D(2,1,7,3) -6.6325 calculate D2E/DX2 analytically ! ! D6 D(2,1,7,9) 174.9802 calculate D2E/DX2 analytically ! ! D7 D(5,1,7,3) -164.1042 calculate D2E/DX2 analytically ! ! D8 D(5,1,7,9) 17.5086 calculate D2E/DX2 analytically ! ! D9 D(1,2,6,3) 0.2019 calculate D2E/DX2 analytically ! ! D10 D(1,2,6,8) 178.5213 calculate D2E/DX2 analytically ! ! D11 D(4,2,6,3) 158.7526 calculate D2E/DX2 analytically ! ! D12 D(4,2,6,8) -22.928 calculate D2E/DX2 analytically ! ! D13 D(7,3,6,2) -4.3611 calculate D2E/DX2 analytically ! ! D14 D(7,3,6,8) 177.1077 calculate D2E/DX2 analytically ! ! D15 D(6,3,7,1) 6.6452 calculate D2E/DX2 analytically ! ! D16 D(6,3,7,9) -174.7802 calculate D2E/DX2 analytically ! ! D17 D(15,10,12,13) 168.5912 calculate D2E/DX2 analytically ! ! D18 D(15,10,12,22) 3.8191 calculate D2E/DX2 analytically ! ! D19 D(19,10,12,13) -32.9451 calculate D2E/DX2 analytically ! ! D20 D(19,10,12,22) 162.2828 calculate D2E/DX2 analytically ! ! D21 D(12,10,19,16) 26.0262 calculate D2E/DX2 analytically ! ! D22 D(12,10,19,20) -93.2569 calculate D2E/DX2 analytically ! ! D23 D(12,10,19,21) 150.9688 calculate D2E/DX2 analytically ! ! D24 D(15,10,19,16) -174.6155 calculate D2E/DX2 analytically ! ! D25 D(15,10,19,20) 66.1013 calculate D2E/DX2 analytically ! ! D26 D(15,10,19,21) -49.6729 calculate D2E/DX2 analytically ! ! D27 D(14,11,13,12) -169.614 calculate D2E/DX2 analytically ! ! D28 D(14,11,13,23) -3.2589 calculate D2E/DX2 analytically ! ! D29 D(16,11,13,12) 32.7786 calculate D2E/DX2 analytically ! ! D30 D(16,11,13,23) -160.8664 calculate D2E/DX2 analytically ! ! D31 D(13,11,16,17) 83.403 calculate D2E/DX2 analytically ! ! D32 D(13,11,16,18) -161.0295 calculate D2E/DX2 analytically ! ! D33 D(13,11,16,19) -35.9952 calculate D2E/DX2 analytically ! ! D34 D(14,11,16,17) -75.0076 calculate D2E/DX2 analytically ! ! D35 D(14,11,16,18) 40.5599 calculate D2E/DX2 analytically ! ! D36 D(14,11,16,19) 165.5942 calculate D2E/DX2 analytically ! ! D37 D(10,12,13,11) 2.7882 calculate D2E/DX2 analytically ! ! D38 D(10,12,13,23) -163.7282 calculate D2E/DX2 analytically ! ! D39 D(22,12,13,11) 167.6637 calculate D2E/DX2 analytically ! ! D40 D(22,12,13,23) 1.1473 calculate D2E/DX2 analytically ! ! D41 D(11,16,19,10) 6.9279 calculate D2E/DX2 analytically ! ! D42 D(11,16,19,20) 124.8101 calculate D2E/DX2 analytically ! ! D43 D(11,16,19,21) -118.457 calculate D2E/DX2 analytically ! ! D44 D(17,16,19,10) -111.0389 calculate D2E/DX2 analytically ! ! D45 D(17,16,19,20) 6.8433 calculate D2E/DX2 analytically ! ! D46 D(17,16,19,21) 123.5762 calculate D2E/DX2 analytically ! ! D47 D(18,16,19,10) 131.405 calculate D2E/DX2 analytically ! ! D48 D(18,16,19,20) -110.7128 calculate D2E/DX2 analytically ! ! D49 D(18,16,19,21) 6.0201 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 -0.347771 -0.672850 -1.222338 2 6 0 -0.421741 0.703893 -1.100569 3 8 0 -2.006749 -0.226950 0.371714 4 1 0 -0.117764 1.436103 -1.827136 5 1 0 0.064691 -1.222132 -2.050630 6 6 0 -1.465407 1.022968 -0.100502 7 6 0 -1.400859 -1.287208 -0.380530 8 8 0 -1.857938 2.083339 0.343301 9 8 0 -1.747903 -2.443270 -0.248763 10 6 0 1.336747 -1.341859 0.195668 11 6 0 1.492225 1.406581 0.104332 12 6 0 2.311473 -0.748931 -0.585526 13 6 0 2.369981 0.660572 -0.653891 14 1 0 1.405246 2.477084 -0.057643 15 1 0 1.150856 -2.409781 0.122828 16 6 0 1.037290 0.888482 1.455880 17 1 0 1.817984 1.167120 2.176337 18 1 0 0.122606 1.397156 1.768738 19 6 0 0.858706 -0.668371 1.474565 20 1 0 1.468074 -1.083123 2.287526 21 1 0 -0.176843 -0.929349 1.694506 22 1 0 2.851598 -1.339125 -1.319152 23 1 0 2.939466 1.127983 -1.451076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384095 0.000000 3 O 2.343509 2.355066 0.000000 4 H 2.205984 1.075376 3.341998 0.000000 5 H 1.076059 2.202000 3.339012 2.673846 0.000000 6 C 2.320221 1.480264 1.441643 2.228921 3.344349 7 C 1.481577 2.332726 1.434267 3.339974 2.222905 8 O 3.511183 2.459734 2.315251 2.856207 4.511490 9 O 2.458172 3.519790 2.316046 4.494236 2.832561 10 C 2.301285 2.992927 3.528878 3.731543 2.584244 11 C 3.077282 2.368296 3.870754 2.514658 3.686712 12 C 2.735488 3.137902 4.453742 3.495306 2.723689 13 C 3.080149 2.827563 4.582066 2.857766 3.287828 14 H 3.788359 2.751324 4.374684 2.556229 4.410588 15 H 2.659376 3.696584 3.846709 4.494728 2.704475 16 C 3.395438 2.949285 3.418447 3.523100 4.206691 17 H 4.430234 3.996131 4.452940 4.455028 5.162346 18 H 3.667793 3.001641 3.020521 3.604109 4.631586 19 C 2.954469 3.186530 3.101929 4.035286 3.655695 20 H 3.973003 4.271302 4.059281 5.078565 4.561623 21 H 2.933084 3.246521 2.364677 4.242737 3.764320 22 H 3.269443 3.864771 5.263032 4.095980 2.883678 23 H 3.755162 3.405939 5.442743 3.095645 3.761228 6 7 8 9 10 6 C 0.000000 7 C 2.327981 0.000000 8 O 1.214672 3.477563 0.000000 9 O 3.480890 1.214200 4.566491 0.000000 10 C 3.678612 2.798119 4.686127 3.305403 0.000000 11 C 2.989432 3.982653 3.426179 5.044251 2.754349 12 C 4.199964 3.756750 5.125277 4.411659 1.382722 13 C 3.892014 4.252976 4.570991 5.172517 2.408122 14 H 3.218220 4.706206 3.311217 5.847116 3.827948 15 H 4.321860 2.832805 5.411985 2.922671 1.086425 16 C 2.950238 3.748413 3.323832 4.665156 2.579191 17 H 3.998179 4.787718 4.208548 5.624196 3.232587 18 H 2.481100 3.761131 2.534811 4.724192 3.383916 19 C 3.277646 2.988305 4.028873 3.593680 1.522394 20 H 4.329389 3.923130 4.986868 4.315700 2.111885 21 H 2.948558 2.435580 3.705148 2.921726 2.169708 22 H 5.069628 4.355123 6.054481 4.849772 2.142303 23 H 4.608469 5.081106 5.210334 6.014220 3.373514 11 12 13 14 15 11 C 0.000000 12 C 2.406928 0.000000 13 C 1.379089 1.412372 0.000000 14 H 1.086176 3.392209 2.141482 0.000000 15 H 3.831644 2.146443 3.393615 4.896809 0.000000 16 C 1.517259 2.910670 2.505822 2.224815 3.559279 17 H 2.111082 3.397451 2.927710 2.622409 4.178060 18 H 2.155503 3.865150 3.385615 2.479330 4.273066 19 C 2.565991 2.522101 2.929226 3.541222 2.223748 20 H 3.311427 3.012877 3.536360 4.263665 2.558626 21 H 3.281922 3.379765 3.811710 4.144492 2.534687 22 H 3.378328 1.085482 2.161785 4.271627 2.473486 23 H 2.142759 2.160176 1.085491 2.472967 4.265217 16 17 18 19 20 16 C 0.000000 17 H 1.098263 0.000000 18 H 1.092372 1.758796 0.000000 19 C 1.567173 2.186716 2.212416 0.000000 20 H 2.182759 2.279999 2.869009 1.097385 0.000000 21 H 2.198993 2.933714 2.346871 1.090342 1.755298 22 H 3.994340 4.423581 4.946686 3.496625 3.871408 23 H 3.482245 3.797023 4.286532 4.014452 4.585971 21 22 23 21 H 0.000000 22 H 4.292028 0.000000 23 H 4.882487 2.472195 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 -0.499751 -0.737868 -1.108487 2 6 0 -0.340065 0.633657 -1.204078 3 8 0 -2.009014 0.221985 0.405727 4 1 0 0.057544 1.183302 -2.038482 5 1 0 -0.211343 -1.469774 -1.842680 6 6 0 -1.283230 1.274617 -0.260260 7 6 0 -1.612357 -1.028376 -0.174257 8 8 0 -1.479597 2.441559 0.013810 9 8 0 -2.142109 -2.074866 0.139595 10 6 0 1.095397 -1.455885 0.386793 11 6 0 1.702107 1.179429 -0.136140 12 6 0 2.129179 -1.163665 -0.483735 13 6 0 2.418703 0.188101 -0.773044 14 1 0 1.788904 2.211376 -0.463755 15 1 0 0.732472 -2.475298 0.483759 16 6 0 1.211561 0.959896 1.282748 17 1 0 2.050656 1.209967 1.945746 18 1 0 0.404698 1.657906 1.517336 19 6 0 0.777609 -0.522655 1.546870 20 1 0 1.335699 -0.904411 2.411192 21 1 0 -0.279208 -0.567770 1.811344 22 1 0 2.539689 -1.942424 -1.118785 23 1 0 3.031724 0.424197 -1.637194 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1759110 0.8772013 0.6668742 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 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 813.9805446389 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 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: /work/csy07/Mod3/DA_3exo_b.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. SCF Done: E(RB3LYP) = -609.316521347 A.U. after 1 cycles Convg = 0.7334D-08 -V/T = 2.0082 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 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. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. 69 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 2.10D+02 1.06D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 4.13D+01 9.62D-01. 69 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 3.96D-01 1.05D-01. 69 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.45D-03 6.65D-03. 69 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.81D-06 2.09D-04. 47 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.86D-09 5.36D-06. 4 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.24D-12 1.42D-07. 1 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 7.96D-16 2.76D-09. Inverted reduced A of dimension 397 with in-core refinement. Isotropic polarizability for W= 0.000000 103.68 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 -- -19.09060 -19.05041 -19.04973 -10.27121 -10.27026 Alpha occ. eigenvalues -- -10.16763 -10.16620 -10.16443 -10.16242 -10.14851 Alpha occ. eigenvalues -- -10.14592 -10.14302 -10.14220 -1.12047 -1.07822 Alpha occ. eigenvalues -- -1.03213 -0.87367 -0.82502 -0.77205 -0.76929 Alpha occ. eigenvalues -- -0.68979 -0.64263 -0.62366 -0.60769 -0.57554 Alpha occ. eigenvalues -- -0.53904 -0.50792 -0.50153 -0.49302 -0.45813 Alpha occ. eigenvalues -- -0.45359 -0.44685 -0.43946 -0.43586 -0.42503 Alpha occ. eigenvalues -- -0.41724 -0.41150 -0.37876 -0.37395 -0.36707 Alpha occ. eigenvalues -- -0.35608 -0.34404 -0.30555 -0.29558 -0.26939 Alpha occ. eigenvalues -- -0.26527 -0.23986 Alpha virt. eigenvalues -- -0.08112 -0.04769 0.04061 0.04582 0.08893 Alpha virt. eigenvalues -- 0.09553 0.11921 0.13284 0.13582 0.14226 Alpha virt. eigenvalues -- 0.16457 0.17556 0.17926 0.19103 0.19603 Alpha virt. eigenvalues -- 0.20830 0.23360 0.23635 0.24124 0.25372 Alpha virt. eigenvalues -- 0.28440 0.30938 0.34060 0.37688 0.41567 Alpha virt. eigenvalues -- 0.43805 0.47110 0.49886 0.61744 0.64012 Alpha virt. eigenvalues -- 0.66389 0.67169 0.68673 0.69405 0.72852 Alpha virt. eigenvalues -- 0.73020 0.74433 0.75341 0.76452 0.77665 Alpha virt. eigenvalues -- 0.77835 0.79802 0.81053 0.82423 0.84822 Alpha virt. eigenvalues -- 0.85474 0.88119 0.91764 0.93586 0.95035 Alpha virt. eigenvalues -- 0.97574 0.98934 0.99875 1.00646 1.02140 Alpha virt. eigenvalues -- 1.02707 1.05398 1.06279 1.08369 1.09224 Alpha virt. eigenvalues -- 1.10286 1.11704 1.14349 1.24052 1.27280 Alpha virt. eigenvalues -- 1.34108 1.36872 1.43387 1.47935 1.48674 Alpha virt. eigenvalues -- 1.51182 1.55346 1.56398 1.56958 1.60989 Alpha virt. eigenvalues -- 1.64151 1.65552 1.67440 1.70206 1.76774 Alpha virt. eigenvalues -- 1.80123 1.84563 2.02309 2.10281 2.15583 Alpha virt. eigenvalues -- 2.31405 2.86426 3.16627 3.32129 3.53675 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.09060 -19.05041 -19.04973 -10.27121 -10.27026 1 1 C 1S 0.00011 0.00012 -0.00018 -0.00253 -0.00438 2 2S 0.00029 0.00025 -0.00120 -0.00207 -0.00333 3 2PX 0.00057 0.00066 -0.00028 0.00002 0.00076 4 2PY 0.00113 -0.00030 -0.00137 0.00061 -0.00053 5 2PZ -0.00041 -0.00029 -0.00035 0.00025 -0.00073 6 3S 0.00041 -0.02203 0.00934 0.03679 0.01425 7 3PX 0.00180 0.00110 -0.00360 -0.01477 -0.00659 8 3PY -0.00684 -0.01376 0.01373 0.00527 0.00053 9 3PZ -0.00343 -0.00333 0.00743 0.01362 0.00686 10 2 C 1S 0.00011 -0.00017 0.00002 0.00261 -0.00461 11 2S 0.00035 -0.00065 -0.00023 0.00239 -0.00357 12 2PX 0.00019 -0.00047 0.00052 0.00039 0.00076 13 2PY -0.00125 0.00083 0.00121 0.00069 0.00009 14 2PZ -0.00034 0.00004 -0.00040 -0.00020 -0.00075 15 3S 0.00079 0.02215 -0.00847 -0.03690 0.01703 16 3PX 0.00326 -0.00752 -0.00254 0.01345 -0.00668 17 3PY 0.00543 -0.01715 -0.00104 -0.00055 0.00327 18 3PZ -0.00330 0.00908 0.00154 -0.01470 0.00779 19 3 O 1S 0.98279 0.00077 0.00327 0.00000 0.00010 20 2S 0.10776 -0.00004 -0.00015 0.00003 0.00125 21 2PX 0.00268 0.00000 -0.00060 -0.00016 0.00040 22 2PY -0.00051 0.00102 -0.00021 -0.00175 0.00004 23 2PZ -0.00288 0.00022 0.00053 0.00011 -0.00056 24 3S -0.06082 0.00121 0.00381 0.00101 0.00466 25 3PX -0.00861 0.00059 0.00358 0.00024 0.00061 26 3PY 0.00167 -0.00304 0.00009 0.00176 -0.00028 27 3PZ 0.00912 -0.00130 -0.00331 -0.00029 0.00054 28 4 H 1S -0.00117 0.00153 0.00095 0.00047 -0.00082 29 2S -0.00230 0.00510 0.00234 -0.00275 0.00252 30 5 H 1S -0.00128 -0.00053 0.00169 -0.00024 -0.00060 31 2S -0.00267 -0.00211 0.00558 0.00289 0.00293 32 6 C 1S -0.00059 0.00049 -0.00004 -0.65442 0.73708 33 2S -0.00158 0.00357 -0.00089 -0.07507 0.07782 34 2PX -0.00106 -0.00106 0.00011 -0.00023 0.00058 35 2PY -0.00123 0.00063 0.00151 0.00122 0.00044 36 2PZ 0.00055 0.00055 -0.00016 -0.00040 0.00063 37 3S 0.01378 0.01355 0.01157 0.05140 -0.03985 38 3PX -0.00554 -0.00546 -0.00119 0.01448 -0.00955 39 3PY -0.01361 0.03817 0.00879 -0.02866 0.00734 40 3PZ 0.00619 0.00901 0.00208 -0.01361 0.00591 41 7 C 1S -0.00058 -0.00040 0.00030 0.73781 0.65365 42 2S -0.00157 -0.00329 0.00161 0.08403 0.06862 43 2PX -0.00065 0.00080 -0.00102 0.00069 0.00038 44 2PY 0.00152 -0.00057 -0.00139 0.00129 -0.00058 45 2PZ 0.00048 -0.00040 0.00034 0.00052 0.00067 46 3S 0.01408 -0.00500 0.01561 -0.05518 -0.03485 47 3PX -0.00125 0.01030 -0.01332 -0.02318 -0.00932 48 3PY 0.01576 0.02235 -0.02730 -0.02443 -0.00219 49 3PZ 0.00511 -0.00713 0.00819 0.01427 0.00400 50 8 O 1S -0.00225 0.87721 0.44353 -0.00051 0.00022 51 2S -0.00063 0.09786 0.04809 -0.00324 0.00057 52 2PX -0.00039 0.00063 0.00031 0.00041 -0.00049 53 2PY -0.00026 -0.00422 -0.00206 -0.00049 0.00072 54 2PZ 0.00048 -0.00099 -0.00046 -0.00039 0.00041 55 3S 0.00279 -0.06545 -0.02661 0.01434 -0.00155 56 3PX 0.00233 -0.00274 -0.00115 -0.00103 0.00142 57 3PY 0.00115 0.01719 0.00718 -0.00676 0.00421 58 3PZ -0.00274 0.00397 0.00165 0.00005 -0.00022 59 9 O 1S -0.00268 -0.44380 0.87707 0.00054 0.00016 60 2S -0.00077 -0.05032 0.09674 0.00339 0.00015 61 2PX -0.00031 -0.00100 0.00182 -0.00062 -0.00067 62 2PY 0.00037 -0.00196 0.00374 -0.00041 -0.00048 63 2PZ 0.00047 0.00053 -0.00108 0.00036 0.00033 64 3S 0.00335 0.03673 -0.06023 -0.01514 0.00004 65 3PX 0.00201 0.00443 -0.00706 -0.00113 0.00046 66 3PY -0.00177 0.00859 -0.01430 -0.00727 -0.00361 67 3PZ -0.00267 -0.00228 0.00417 0.00065 0.00017 68 10 C 1S -0.00001 0.00000 0.00009 -0.00109 0.00020 69 2S 0.00002 -0.00005 0.00069 -0.00052 0.00048 70 2PX -0.00020 0.00027 -0.00065 0.00107 0.00096 71 2PY -0.00024 -0.00004 0.00039 -0.00012 0.00040 72 2PZ -0.00005 -0.00019 0.00023 -0.00016 -0.00020 73 3S 0.00110 -0.00160 -0.00107 -0.00489 -0.00486 74 3PX 0.00080 -0.00190 0.00302 -0.00510 -0.00505 75 3PY 0.00252 0.00006 -0.00318 -0.00350 -0.00413 76 3PZ 0.00054 0.00176 -0.00254 0.00223 0.00262 77 11 C 1S 0.00002 -0.00003 -0.00007 -0.00026 0.00028 78 2S 0.00009 -0.00006 -0.00041 -0.00076 0.00052 79 2PX 0.00009 -0.00030 -0.00008 -0.00020 0.00034 80 2PY 0.00020 -0.00002 -0.00008 0.00011 -0.00050 81 2PZ -0.00025 0.00037 0.00025 0.00011 -0.00009 82 3S -0.00079 0.00230 0.00204 0.00702 -0.00337 83 3PX -0.00079 0.00116 -0.00054 -0.00169 -0.00050 84 3PY -0.00116 -0.00064 -0.00017 -0.00391 0.00406 85 3PZ 0.00205 -0.00239 -0.00087 0.00192 0.00054 86 12 C 1S 0.00003 -0.00004 -0.00003 -0.00058 -0.00040 87 2S 0.00023 -0.00024 -0.00019 -0.00085 -0.00058 88 2PX -0.00002 0.00002 0.00007 -0.00003 -0.00025 89 2PY 0.00000 -0.00005 -0.00009 0.00009 -0.00020 90 2PZ -0.00004 -0.00005 0.00010 0.00004 0.00014 91 3S -0.00075 0.00170 -0.00051 0.00808 0.00560 92 3PX 0.00071 -0.00156 0.00042 -0.00278 -0.00209 93 3PY -0.00040 -0.00044 0.00241 0.00120 0.00029 94 3PZ -0.00067 0.00130 -0.00087 0.00251 0.00237 95 13 C 1S -0.00001 0.00003 0.00002 0.00023 -0.00057 96 2S -0.00001 0.00015 0.00004 0.00044 -0.00071 97 2PX 0.00000 0.00004 0.00008 0.00003 0.00001 98 2PY -0.00011 0.00011 0.00001 0.00001 0.00026 99 2PZ -0.00003 0.00002 -0.00003 0.00002 0.00016 100 3S 0.00074 -0.00186 -0.00219 -0.00445 0.00376 101 3PX -0.00014 0.00087 0.00036 0.00261 -0.00133 102 3PY 0.00101 -0.00196 0.00060 0.00060 0.00077 103 3PZ -0.00011 -0.00049 -0.00004 -0.00249 0.00030 104 14 H 1S 0.00017 -0.00012 -0.00012 0.00003 -0.00021 105 2S 0.00118 -0.00035 -0.00049 0.00126 -0.00149 106 15 H 1S 0.00005 -0.00027 0.00018 -0.00055 -0.00082 107 2S 0.00175 0.00046 -0.00137 -0.00160 -0.00131 108 16 C 1S 0.00006 -0.00003 0.00007 0.00190 -0.00052 109 2S 0.00048 -0.00002 0.00044 0.00229 -0.00040 110 2PX -0.00031 -0.00045 -0.00027 -0.00132 0.00075 111 2PY -0.00027 -0.00008 0.00009 -0.00035 0.00043 112 2PZ -0.00009 -0.00053 -0.00023 -0.00087 0.00066 113 3S -0.00125 0.00250 -0.00138 -0.00725 -0.00198 114 3PX 0.00037 0.00128 0.00159 0.00513 -0.00153 115 3PY 0.00083 0.00172 0.00066 0.00387 -0.00206 116 3PZ 0.00101 0.00150 0.00098 0.00635 -0.00283 117 17 H 1S 0.00003 -0.00040 -0.00011 -0.00032 0.00038 118 2S -0.00058 -0.00132 -0.00069 -0.00367 0.00195 119 18 H 1S 0.00037 0.00047 0.00022 0.00153 -0.00097 120 2S -0.00096 -0.00322 -0.00004 -0.00142 0.00369 121 19 C 1S 0.00007 0.00002 -0.00018 -0.00067 -0.00022 122 2S 0.00063 0.00012 -0.00102 -0.00092 0.00002 123 2PX -0.00033 0.00006 0.00016 0.00038 0.00031 124 2PY 0.00013 -0.00002 -0.00022 0.00034 -0.00047 125 2PZ -0.00030 0.00021 -0.00030 0.00077 0.00099 126 3S -0.00109 -0.00137 0.00650 0.00295 -0.00389 127 3PX 0.00063 0.00033 -0.00145 0.00060 0.00178 128 3PY 0.00039 0.00127 -0.00011 0.00295 0.00149 129 3PZ 0.00192 -0.00098 -0.00124 -0.00554 -0.00417 130 20 H 1S -0.00009 0.00025 -0.00022 0.00036 0.00047 131 2S -0.00077 0.00047 0.00007 0.00190 0.00195 132 21 H 1S -0.00002 -0.00044 0.00008 -0.00091 -0.00108 133 2S -0.00052 0.00188 -0.00266 0.00398 0.00622 134 22 H 1S -0.00008 0.00003 0.00021 -0.00010 0.00000 135 2S -0.00020 0.00025 0.00023 0.00056 0.00040 136 23 H 1S -0.00010 0.00009 0.00011 -0.00018 -0.00016 137 2S -0.00009 -0.00007 -0.00004 -0.00087 -0.00001 6 7 8 9 10 O O O O O Eigenvalues -- -10.16763 -10.16620 -10.16443 -10.16242 -10.14851 1 1 C 1S -0.60774 0.75802 -0.10955 0.13339 0.00849 2 2S -0.07829 0.08457 -0.01020 0.01142 0.00003 3 2PX -0.00049 -0.00037 0.00010 0.00012 -0.00199 4 2PY -0.00041 0.00081 0.00002 -0.00148 0.00033 5 2PZ -0.00309 0.00086 0.00017 0.00001 0.00040 6 3S 0.10018 -0.07495 -0.00946 0.01862 -0.00211 7 3PX -0.00416 0.00979 -0.00299 -0.00066 0.01139 8 3PY 0.01880 -0.01429 -0.01243 0.01737 -0.00054 9 3PZ 0.02515 -0.00764 -0.00417 0.00224 -0.00660 10 2 C 1S 0.10579 -0.12382 -0.31681 0.92011 -0.00185 11 2S 0.01755 -0.01721 -0.04322 0.10393 0.00001 12 2PX 0.00006 0.00047 -0.00155 -0.00029 0.00061 13 2PY 0.00014 0.00154 -0.00061 -0.00030 -0.00016 14 2PZ 0.00118 -0.00068 -0.00184 0.00150 -0.00040 15 3S -0.05204 0.03746 0.05806 -0.08965 0.00092 16 3PX 0.00504 -0.00738 0.00191 0.01183 -0.00637 17 3PY 0.01938 -0.01486 -0.00218 0.00804 0.00271 18 3PZ -0.01603 0.00698 0.01554 -0.01420 0.00494 19 3 O 1S -0.00005 0.00002 -0.00003 0.00005 0.00002 20 2S -0.00008 0.00002 -0.00003 0.00007 0.00016 21 2PX 0.00023 -0.00001 -0.00004 -0.00009 0.00002 22 2PY -0.00023 0.00009 0.00000 -0.00007 0.00010 23 2PZ 0.00009 0.00006 -0.00003 0.00007 -0.00001 24 3S 0.00249 -0.00100 0.00085 -0.00217 -0.00082 25 3PX 0.00021 -0.00043 0.00120 -0.00108 -0.00022 26 3PY -0.00091 0.00071 0.00091 -0.00042 -0.00020 27 3PZ -0.00128 0.00040 -0.00057 0.00112 0.00027 28 4 H 1S 0.00020 -0.00004 -0.00107 -0.00226 0.00097 29 2S -0.00404 0.00200 -0.00311 0.00825 0.00128 30 5 H 1S 0.00039 -0.00209 0.00020 -0.00067 -0.00195 31 2S -0.00245 0.00621 -0.00439 0.00491 -0.00133 32 6 C 1S -0.00109 0.00010 -0.00162 0.00429 -0.00012 33 2S 0.00046 -0.00021 0.00234 -0.00279 0.00032 34 2PX 0.00098 -0.00042 -0.00029 -0.00030 -0.00012 35 2PY -0.00056 0.00010 -0.00002 0.00038 0.00007 36 2PZ -0.00061 0.00037 0.00037 0.00052 0.00014 37 3S 0.01122 -0.00748 -0.02137 0.02941 -0.00544 38 3PX 0.00349 -0.00161 -0.00921 0.01013 -0.00196 39 3PY -0.00239 0.00227 0.00656 -0.01006 0.00002 40 3PZ -0.00200 0.00173 0.00441 -0.01002 0.00215 41 7 C 1S -0.00168 0.00357 -0.00083 0.00159 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2PY 0.00008 -0.00011 0.00005 -0.00007 -0.00002 63 2PZ 0.00007 -0.00010 0.00001 0.00005 -0.00013 64 3S -0.00278 0.00013 0.00050 0.00128 -0.00002 65 3PX 0.00136 -0.00145 -0.00006 0.00045 -0.00033 66 3PY -0.00050 0.00000 -0.00007 0.00040 0.00004 67 3PZ -0.00087 0.00118 -0.00036 -0.00008 0.00076 68 10 C 1S 0.76186 0.61694 0.10438 0.03183 0.02210 69 2S 0.09453 0.06626 0.00924 0.00258 -0.00002 70 2PX -0.00099 0.00031 -0.00008 0.00022 -0.00122 71 2PY 0.00273 0.00011 -0.00105 -0.00063 -0.00051 72 2PZ -0.00118 -0.00010 0.00000 0.00039 0.00032 73 3S -0.10523 -0.04922 0.00367 -0.00083 0.02647 74 3PX -0.00560 -0.00787 0.00323 0.00039 0.01291 75 3PY -0.02530 -0.00408 0.00879 0.00141 0.00932 76 3PZ 0.00785 -0.00080 -0.00022 -0.00179 -0.00957 77 11 C 1S -0.12363 -0.02257 0.92223 0.32617 0.00164 78 2S -0.01894 -0.00284 0.10950 0.03163 -0.00007 79 2PX 0.00110 0.00019 -0.00179 0.00119 -0.00023 80 2PY 0.00170 0.00047 -0.00197 0.00060 0.00068 81 2PZ -0.00053 0.00003 -0.00004 -0.00007 0.00046 82 3S 0.03435 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1.14349 1 1 C 1S 0.01849 0.01740 -0.02494 0.02031 0.01283 2 2S -0.05585 -0.15515 0.12517 -0.10753 0.01390 3 2PX -0.04743 -0.05545 -0.02902 -0.00965 -0.08605 4 2PY -0.03654 0.33132 -0.20409 -0.04471 -0.26526 5 2PZ 0.19779 0.32097 -0.23336 0.08064 0.13031 6 3S 0.12300 0.89064 -0.06188 -0.22841 -0.41748 7 3PX 0.15407 0.18397 0.11331 0.14904 0.22203 8 3PY 0.21874 -0.47013 0.55166 -0.20452 0.94018 9 3PZ -0.38636 -0.60266 0.24380 -0.44798 -0.28737 10 2 C 1S 0.00312 0.02465 -0.03120 -0.01204 0.00575 11 2S -0.03001 -0.18735 0.15516 0.04779 0.07065 12 2PX -0.00224 -0.07739 0.11449 -0.06604 0.03918 13 2PY -0.07281 -0.34019 0.07417 -0.11810 0.11492 14 2PZ 0.03265 0.31622 -0.44012 -0.03281 -0.00764 15 3S -0.11678 0.28801 -0.51266 0.28621 -0.66240 16 3PX -0.02210 0.35494 -0.28108 -0.04812 -0.30128 17 3PY 0.17149 0.99421 0.21311 0.00226 -0.43292 18 3PZ 0.05752 -0.70162 0.80308 0.33792 0.49516 19 3 O 1S -0.00512 0.01112 0.00421 0.00724 -0.03225 20 2S 0.02234 -0.00894 -0.03335 -0.02522 0.04316 21 2PX 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0.00127 -0.00001 0.00173 -0.00004 0.00150 126 3S 0.03092 0.00023 -0.06827 0.00203 0.03204 127 3PX 0.00508 0.00010 0.00251 -0.01539 0.00631 128 3PY 0.03122 0.00240 0.02637 0.00554 0.02907 129 3PZ 0.00291 -0.00150 0.00246 0.00001 0.00307 130 20 H 1S -0.00007 -0.00003 -0.00272 -0.00012 -0.00365 131 2S -0.00291 -0.00102 -0.01108 -0.00044 -0.01238 132 21 H 1S -0.00004 0.00000 -0.00217 -0.00284 -0.00201 133 2S -0.00176 -0.00011 -0.00700 -0.00896 -0.00656 134 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 135 2S 0.00000 0.00000 0.00000 -0.00002 -0.00005 136 23 H 1S 0.00000 0.00000 0.00003 0.00002 0.00000 137 2S 0.00000 0.00007 0.00080 0.00038 0.00003 116 117 118 119 120 116 3PZ 0.13812 117 17 H 1S 0.02723 0.18355 118 2S 0.03127 0.09638 0.14456 119 18 H 1S 0.00277 -0.00021 -0.00565 0.18519 120 2S 0.00266 -0.00555 -0.01701 0.08909 0.14219 121 19 C 1S 0.00000 0.00000 0.00011 0.00000 0.00010 122 2S -0.00009 -0.00001 -0.00067 -0.00001 -0.00053 123 2PX 0.00001 -0.00004 -0.00168 0.00000 -0.00015 124 2PY 0.00072 -0.00005 -0.00231 -0.00008 -0.00321 125 2PZ -0.00017 -0.00001 -0.00012 0.00000 0.00000 126 3S -0.00060 -0.00255 -0.01074 -0.00234 -0.00686 127 3PX 0.00007 -0.00253 -0.00953 -0.00029 -0.00108 128 3PY 0.00235 -0.00234 -0.00736 -0.00410 -0.01255 129 3PZ -0.00518 -0.00016 -0.00058 -0.00002 -0.00007 130 20 H 1S -0.00093 -0.00001 -0.00122 0.00000 0.00015 131 2S -0.00312 -0.00115 -0.00582 0.00016 0.00161 132 21 H 1S -0.00008 0.00000 0.00018 -0.00001 -0.00081 133 2S 0.00011 0.00017 0.00229 -0.00080 -0.00522 134 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 135 2S -0.00001 0.00000 -0.00001 0.00000 0.00000 136 23 H 1S 0.00010 0.00000 0.00000 0.00000 0.00000 137 2S 0.00174 0.00000 -0.00002 0.00000 -0.00005 121 122 123 124 125 121 19 C 1S 2.03965 122 2S 0.02758 0.10576 123 2PX 0.00000 0.00000 0.31325 124 2PY 0.00000 0.00000 0.00000 0.28476 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.29208 126 3S -0.08934 0.17789 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.13577 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.10275 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.10891 130 20 H 1S -0.00091 0.00900 0.01699 0.00701 0.03764 131 2S 0.00220 0.00253 0.01248 0.00491 0.02882 132 21 H 1S -0.00101 0.00953 0.06066 0.00008 0.00332 133 2S 0.00239 0.00260 0.03986 0.00007 0.00233 134 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 135 2S 0.00000 0.00001 0.00002 0.00002 0.00006 136 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 137 2S 0.00000 0.00000 0.00000 0.00000 0.00000 126 127 128 129 130 126 3S 0.95372 127 3PX 0.00000 0.21771 128 3PY 0.00000 0.00000 0.14507 129 3PZ 0.00000 0.00000 0.00000 0.16311 130 20 H 1S 0.05906 0.02626 0.00995 0.04751 0.18340 131 2S 0.01855 0.02773 0.01008 0.05149 0.09535 132 21 H 1S 0.06050 0.08454 0.00011 0.00343 -0.00021 133 2S 0.00297 0.07912 0.00005 0.00220 -0.00532 134 22 H 1S 0.00003 0.00002 0.00002 0.00008 0.00000 135 2S 0.00078 0.00038 0.00035 0.00141 0.00000 136 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 137 2S 0.00000 -0.00004 -0.00001 -0.00001 0.00000 131 132 133 134 135 131 2S 0.14265 132 21 H 1S -0.00559 0.18551 133 2S -0.01411 0.08679 0.14128 134 22 H 1S 0.00000 0.00000 0.00000 0.18851 135 2S -0.00004 0.00000 -0.00005 0.09310 0.12254 136 23 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00053 137 2S 0.00000 0.00000 0.00000 -0.00052 -0.00272 136 137 136 23 H 1S 0.18836 137 2S 0.09324 0.12294 Gross orbital populations: 1 1 1 C 1S 1.98824 2 2S 0.38675 3 2PX 0.49966 4 2PY 0.62490 5 2PZ 0.52895 6 3S 1.01150 7 3PX 0.41981 8 3PY 0.32732 9 3PZ 0.47492 10 2 C 1S 1.98783 11 2S 0.38804 12 2PX 0.49568 13 2PY 0.61533 14 2PZ 0.54905 15 3S 0.98784 16 3PX 0.47121 17 3PY 0.28251 18 3PZ 0.47413 19 3 O 1S 1.98596 20 2S 0.42762 21 2PX 0.75703 22 2PY 0.59777 23 2PZ 0.75270 24 3S 1.54445 25 3PX 0.88854 26 3PY 0.66778 27 3PZ 0.88495 28 4 H 1S 0.47190 29 2S 0.29951 30 5 H 1S 0.47355 31 2S 0.30121 32 6 C 1S 1.98574 33 2S 0.42753 34 2PX 0.48842 35 2PY 0.60392 36 2PZ 0.49578 37 3S 0.60119 38 3PX 0.38320 39 3PY -0.00528 40 3PZ 0.37372 41 7 C 1S 1.98582 42 2S 0.42574 43 2PX 0.52708 44 2PY 0.56725 45 2PZ 0.49665 46 3S 0.60035 47 3PX 0.34255 48 3PY 0.02692 49 3PZ 0.37682 50 8 O 1S 1.98639 51 2S 0.43821 52 2PX 0.72019 53 2PY 0.68825 54 2PZ 0.70601 55 3S 1.56979 56 3PX 0.81217 57 3PY 0.74379 58 3PZ 0.79957 59 9 O 1S 1.98638 60 2S 0.43880 61 2PX 0.70781 62 2PY 0.71142 63 2PZ 0.69537 64 3S 1.56450 65 3PX 0.79022 66 3PY 0.77638 67 3PZ 0.78843 68 10 C 1S 1.98816 69 2S 0.39115 70 2PX 0.50720 71 2PY 0.57423 72 2PZ 0.52911 73 3S 1.00881 74 3PX 0.39876 75 3PY 0.44007 76 3PZ 0.35414 77 11 C 1S 1.98804 78 2S 0.39283 79 2PX 0.45401 80 2PY 0.60681 81 2PZ 0.55391 82 3S 0.99852 83 3PX 0.42543 84 3PY 0.40709 85 3PZ 0.35783 86 12 C 1S 1.98650 87 2S 0.40070 88 2PX 0.52454 89 2PY 0.60864 90 2PZ 0.54433 91 3S 0.91190 92 3PX 0.40605 93 3PY 0.34338 94 3PZ 0.43637 95 13 C 1S 1.98630 96 2S 0.40127 97 2PX 0.51159 98 2PY 0.62306 99 2PZ 0.54668 100 3S 0.90252 101 3PX 0.47214 102 3PY 0.25184 103 3PZ 0.46710 104 14 H 1S 0.47685 105 2S 0.31306 106 15 H 1S 0.47517 107 2S 0.30472 108 16 C 1S 1.98774 109 2S 0.36195 110 2PX 0.57615 111 2PY 0.55031 112 2PZ 0.54707 113 3S 1.10162 114 3PX 0.51743 115 3PY 0.40673 116 3PZ 0.36958 117 17 H 1S 0.46839 118 2S 0.30649 119 18 H 1S 0.47195 120 2S 0.29946 121 19 C 1S 1.98767 122 2S 0.36192 123 2PX 0.58651 124 2PY 0.53625 125 2PZ 0.55155 126 3S 1.10204 127 3PX 0.53046 128 3PY 0.35498 129 3PZ 0.41490 130 20 H 1S 0.46778 131 2S 0.30419 132 21 H 1S 0.47217 133 2S 0.29053 134 22 H 1S 0.47723 135 2S 0.32724 136 23 H 1S 0.47702 137 2S 0.32815 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.930214 0.174624 -0.093757 -0.031662 0.384825 -0.051306 2 C 0.174624 5.894693 -0.098836 0.387843 -0.031302 0.073896 3 O -0.093757 -0.098836 8.415626 0.001369 0.001503 0.185695 4 H -0.031662 0.387843 0.001369 0.451743 -0.001156 -0.031387 5 H 0.384825 -0.031302 0.001503 -0.001156 0.459053 0.003978 6 C -0.051306 0.073896 0.185695 -0.031387 0.003978 4.723116 7 C 0.060169 -0.045255 0.168787 0.003748 -0.031532 -0.076379 8 O 0.003261 -0.077929 -0.041434 -0.001065 -0.000006 0.534364 9 O -0.079567 0.003448 -0.041223 -0.000004 -0.000918 -0.000804 10 C 0.046062 -0.013552 -0.001263 0.000562 -0.008557 0.000111 11 C -0.009436 0.041940 -0.000030 -0.006373 0.000613 0.000139 12 C -0.019898 -0.022014 0.000006 0.000007 -0.002995 0.000236 13 C -0.024009 -0.014534 -0.000005 -0.002970 0.000044 0.000215 14 H 0.000330 -0.006527 0.000008 0.000341 -0.000008 0.000647 15 H -0.011225 0.000689 0.000029 -0.000009 0.000185 -0.000018 16 C -0.002627 -0.007357 -0.000191 0.000062 -0.000020 -0.014516 17 H -0.000025 0.001061 -0.000005 -0.000004 0.000001 0.000161 18 H 0.000001 -0.004524 -0.000916 0.000105 -0.000005 0.005243 19 C -0.011219 -0.006641 -0.002376 0.000071 0.000488 0.001467 20 H 0.001105 0.000007 0.000086 0.000001 -0.000001 0.000004 21 H -0.004600 0.001024 0.013737 -0.000025 0.000056 -0.000642 22 H 0.000878 -0.000088 0.000000 -0.000004 0.000524 0.000002 23 H -0.000074 0.000954 0.000000 0.000222 -0.000009 -0.000012 7 8 9 10 11 12 1 C 0.060169 0.003261 -0.079567 0.046062 -0.009436 -0.019898 2 C -0.045255 -0.077929 0.003448 -0.013552 0.041940 -0.022014 3 O 0.168787 -0.041434 -0.041223 -0.001263 -0.000030 0.000006 4 H 0.003748 -0.001065 -0.000004 0.000562 -0.006373 0.000007 5 H -0.031532 -0.000006 -0.000918 -0.008557 0.000613 -0.002995 6 C -0.076379 0.534364 -0.000804 0.000111 0.000139 0.000236 7 C 4.731943 -0.000555 0.551033 -0.006925 0.000243 -0.000616 8 O -0.000555 8.041607 -0.000001 0.000013 -0.000337 0.000001 9 O 0.551033 -0.000001 8.026870 -0.001845 -0.000001 0.000033 10 C -0.006925 0.000013 -0.001845 5.365018 -0.040302 0.445674 11 C 0.000243 -0.000337 -0.000001 -0.040302 5.333933 -0.087072 12 C -0.000616 0.000001 0.000033 0.445674 -0.087072 5.194598 13 C 0.000224 0.000024 0.000001 -0.086726 0.451406 0.424763 14 H -0.000012 0.000530 0.000000 0.000036 0.384839 0.004263 15 H 0.002143 0.000000 0.003324 0.377068 0.000076 -0.038478 16 C 0.001260 -0.004091 0.000015 -0.049508 0.290709 -0.008507 17 H -0.000001 -0.000001 0.000000 0.003293 -0.051810 0.000796 18 H 0.000064 0.010193 0.000001 0.003086 -0.040308 -0.000090 19 C -0.008291 -0.000017 -0.000807 0.288183 -0.050577 -0.081112 20 H 0.000055 -0.000001 -0.000022 -0.047738 0.003545 -0.001239 21 H -0.000903 -0.000185 -0.000226 -0.040928 0.002722 0.003708 22 H -0.000021 0.000000 -0.000001 -0.043960 0.003865 0.391786 23 H 0.000005 0.000000 0.000000 0.003827 -0.043333 -0.041435 13 14 15 16 17 18 1 C -0.024009 0.000330 -0.011225 -0.002627 -0.000025 0.000001 2 C -0.014534 -0.006527 0.000689 -0.007357 0.001061 -0.004524 3 O -0.000005 0.000008 0.000029 -0.000191 -0.000005 -0.000916 4 H -0.002970 0.000341 -0.000009 0.000062 -0.000004 0.000105 5 H 0.000044 -0.000008 0.000185 -0.000020 0.000001 -0.000005 6 C 0.000215 0.000647 -0.000018 -0.014516 0.000161 0.005243 7 C 0.000224 -0.000012 0.002143 0.001260 -0.000001 0.000064 8 O 0.000024 0.000530 0.000000 -0.004091 -0.000001 0.010193 9 O 0.000001 0.000000 0.003324 0.000015 0.000000 0.000001 10 C -0.086726 0.000036 0.377068 -0.049508 0.003293 0.003086 11 C 0.451406 0.384839 0.000076 0.290709 -0.051810 -0.040308 12 C 0.424763 0.004263 -0.038478 -0.008507 0.000796 -0.000090 13 C 5.192012 -0.041510 0.004263 -0.084872 -0.002915 0.004307 14 H -0.041510 0.489675 0.000000 -0.039706 -0.000265 -0.001484 15 H 0.004263 0.000000 0.484514 0.002921 -0.000032 -0.000045 16 C -0.084872 -0.039706 0.002921 5.427268 0.378321 0.354840 17 H -0.002915 -0.000265 -0.000032 0.378321 0.520853 -0.028421 18 H 0.004307 -0.001484 -0.000045 0.354840 -0.028421 0.505548 19 C -0.008583 0.002976 -0.039268 0.244380 -0.040548 -0.031208 20 H 0.000183 -0.000039 -0.001441 -0.039028 -0.008196 0.001921 21 H -0.000017 -0.000057 -0.000722 -0.033898 0.002649 -0.006841 22 H -0.040890 -0.000048 -0.004040 -0.000075 -0.000009 0.000002 23 H 0.392082 -0.004080 -0.000046 0.003198 -0.000019 -0.000055 19 20 21 22 23 1 C -0.011219 0.001105 -0.004600 0.000878 -0.000074 2 C -0.006641 0.000007 0.001024 -0.000088 0.000954 3 O -0.002376 0.000086 0.013737 0.000000 0.000000 4 H 0.000071 0.000001 -0.000025 -0.000004 0.000222 5 H 0.000488 -0.000001 0.000056 0.000524 -0.000009 6 C 0.001467 0.000004 -0.000642 0.000002 -0.000012 7 C -0.008291 0.000055 -0.000903 -0.000021 0.000005 8 O -0.000017 -0.000001 -0.000185 0.000000 0.000000 9 O -0.000807 -0.000022 -0.000226 -0.000001 0.000000 10 C 0.288183 -0.047738 -0.040928 -0.043960 0.003827 11 C -0.050577 0.003545 0.002722 0.003865 -0.043333 12 C -0.081112 -0.001239 0.003708 0.391786 -0.041435 13 C -0.008583 0.000183 -0.000017 -0.040890 0.392082 14 H 0.002976 -0.000039 -0.000057 -0.000048 -0.004080 15 H -0.039268 -0.001441 -0.000722 -0.004040 -0.000046 16 C 0.244380 -0.039028 -0.033898 -0.000075 0.003198 17 H -0.040548 -0.008196 0.002649 -0.000009 -0.000019 18 H -0.031208 0.001921 -0.006841 0.000002 -0.000055 19 C 5.442230 0.371302 0.352758 0.003163 -0.000074 20 H 0.371302 0.516744 -0.025235 -0.000040 -0.000003 21 H 0.352758 -0.025235 0.500378 -0.000052 0.000002 22 H 0.003163 -0.000040 -0.000052 0.497242 -0.003770 23 H -0.000074 -0.000003 0.000002 -0.003770 0.497789 Mulliken atomic charges: 1 1 C -0.262066 2 C -0.251620 3 O -0.506808 4 H 0.228587 5 H 0.225241 6 C 0.645790 7 C 0.650815 8 O -0.464370 9 O -0.459306 10 C -0.191630 11 C -0.184449 12 C -0.162414 13 C -0.162493 14 H 0.210090 15 H 0.220112 16 C -0.418579 17 H 0.225117 18 H 0.228585 19 C -0.426297 20 H 0.228030 21 H 0.237297 22 H 0.195537 23 H 0.194831 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.036825 2 C -0.023033 3 O -0.506808 4 H 0.000000 5 H 0.000000 6 C 0.645790 7 C 0.650815 8 O -0.464370 9 O -0.459306 10 C 0.028482 11 C 0.025641 12 C 0.033122 13 C 0.032338 14 H 0.000000 15 H 0.000000 16 C 0.035123 17 H 0.000000 18 H 0.000000 19 C 0.039030 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.103678 2 C -0.157540 3 O -0.711074 4 H 0.050951 5 H 0.037417 6 C 0.976787 7 C 0.974538 8 O -0.599440 9 O -0.597368 10 C -0.015486 11 C 0.032489 12 C -0.063553 13 C -0.099412 14 H 0.018199 15 H 0.032201 16 C 0.020983 17 H 0.007020 18 H 0.032226 19 C 0.000367 20 H 0.017232 21 H 0.047677 22 H 0.050192 23 H 0.049273 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.066261 2 C -0.106589 3 O -0.711074 4 H 0.000000 5 H 0.000000 6 C 0.976787 7 C 0.974538 8 O -0.599440 9 O -0.597368 10 C 0.016715 11 C 0.050687 12 C -0.013361 13 C -0.050140 14 H 0.000000 15 H 0.000000 16 C 0.060230 17 H 0.000000 18 H 0.000000 19 C 0.065276 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): = 1885.6055 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.9447 Y= -0.6605 Z= -1.8737 Tot= 5.3289 Quadrupole moment (field-independent basis, Debye-Ang): XX= -82.9867 YY= -81.3675 ZZ= -69.2839 XY= -0.1622 XZ= 1.4099 YZ= 0.1064 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1073 YY= -3.4881 ZZ= 8.5955 XY= -0.1622 XZ= 1.4099 YZ= 0.1064 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.2695 YYY= -8.6627 ZZZ= 2.1320 XYY= 23.5302 XXY= 7.6287 XXZ= -12.5215 XZZ= 0.4870 YZZ= 0.6327 YYZ= -5.2153 XYZ= 0.7228 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1231.9475 YYYY= -849.5117 ZZZZ= -408.7411 XXXY= -11.1454 XXXZ= -12.9127 YYYX= 4.1782 YYYZ= 1.6875 ZZZX= -8.2251 ZZZY= -2.5214 XXYY= -365.2459 XXZZ= -249.8371 YYZZ= -188.3577 XXYZ= 5.5035 YYXZ= -2.3270 ZZXY= 1.5132 N-N= 8.139805446389D+02 E-N=-3.047832892007D+03 KE= 6.043560331091D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.090597 28.830096 2 O -19.050412 28.832122 3 O -19.049733 28.830915 4 O -10.271211 15.804906 5 O -10.270257 15.799715 6 O -10.167626 15.824129 7 O -10.166201 15.801581 8 O -10.164425 15.816194 9 O -10.162422 15.806796 10 O -10.148514 15.804494 11 O -10.145921 15.807027 12 O -10.143021 15.818945 13 O -10.142199 15.808926 14 O -1.120465 2.443127 15 O -1.078225 2.725336 16 O -1.032126 2.811735 17 O -0.873668 1.413016 18 O -0.825023 1.720951 19 O -0.772054 1.530992 20 O -0.769287 1.469934 21 O -0.689791 1.914571 22 O -0.642629 1.429057 23 O -0.623664 1.421473 24 O -0.607689 1.803292 25 O -0.575542 1.551245 26 O -0.539042 0.942392 27 O -0.507920 1.075398 28 O -0.501532 1.344441 29 O -0.493020 1.616347 30 O -0.458128 1.655330 31 O -0.453590 1.433356 32 O -0.446849 1.298891 33 O -0.439463 1.328442 34 O -0.435861 2.244334 35 O -0.425032 2.214715 36 O -0.417235 1.208193 37 O -0.411497 1.548364 38 O -0.378757 2.348150 39 O -0.373948 1.256750 40 O -0.367065 1.269618 41 O -0.356083 1.385462 42 O -0.344041 1.290053 43 O -0.305550 2.402736 44 O -0.295582 2.323918 45 O -0.269391 2.505536 46 O -0.265269 1.395772 47 O -0.239860 1.269244 48 V -0.081122 1.889035 49 V -0.047687 1.459843 50 V 0.040610 2.057308 51 V 0.045818 1.941208 52 V 0.088931 1.124249 53 V 0.095534 1.756092 54 V 0.119209 1.305502 55 V 0.132842 1.216600 56 V 0.135820 1.516618 57 V 0.142258 1.330699 58 V 0.164575 1.810255 59 V 0.175565 1.661916 60 V 0.179262 1.873465 61 V 0.191026 2.034560 62 V 0.196031 1.498624 63 V 0.208304 1.847161 64 V 0.233597 1.517810 65 V 0.236348 1.480393 66 V 0.241243 1.400390 67 V 0.253720 2.314350 68 V 0.284402 1.878631 69 V 0.309384 1.788470 70 V 0.340599 2.737624 71 V 0.376878 2.234966 72 V 0.415667 2.803546 73 V 0.438051 2.209119 74 V 0.471101 2.451786 75 V 0.498856 2.418843 76 V 0.617438 2.211457 77 V 0.640116 2.500715 78 V 0.663891 2.440663 79 V 0.671685 2.088893 80 V 0.686727 2.550106 81 V 0.694053 2.586100 82 V 0.728521 2.579218 83 V 0.730197 2.684847 84 V 0.744330 2.583332 85 V 0.753415 2.712542 86 V 0.764522 2.707448 87 V 0.776651 2.674395 88 V 0.778345 3.617458 89 V 0.798017 2.696553 90 V 0.810526 2.835597 91 V 0.824230 3.142598 92 V 0.848224 2.773921 93 V 0.854736 2.670331 94 V 0.881192 2.757898 95 V 0.917637 2.752393 96 V 0.935863 3.039095 97 V 0.950348 2.886104 98 V 0.975744 3.089906 99 V 0.989337 2.909046 100 V 0.998749 3.008271 101 V 1.006465 2.983191 102 V 1.021402 3.071370 103 V 1.027074 2.922981 104 V 1.053981 2.871130 105 V 1.062792 2.959733 106 V 1.083691 3.007187 107 V 1.092236 2.853738 108 V 1.102857 2.982049 109 V 1.117043 3.080142 110 V 1.143492 2.850628 111 V 1.240517 2.825163 112 V 1.272801 2.665568 113 V 1.341076 2.937646 114 V 1.368718 3.294990 115 V 1.433870 3.171985 116 V 1.479347 3.169665 117 V 1.486741 3.871469 118 V 1.511815 4.080461 119 V 1.553460 4.582956 120 V 1.563978 4.649838 121 V 1.569580 4.687898 122 V 1.609889 4.692660 123 V 1.641514 3.733546 124 V 1.655517 4.354693 125 V 1.674396 4.351231 126 V 1.702056 3.624420 127 V 1.767739 4.421016 128 V 1.801234 3.805383 129 V 1.845625 3.819279 130 V 2.023091 3.462994 131 V 2.102811 4.961986 132 V 2.155831 3.727604 133 V 2.314053 3.787979 134 V 2.864264 4.404090 135 V 3.166270 6.684552 136 V 3.321292 6.756682 137 V 3.536747 6.799146 Total kinetic energy from orbitals= 6.043560331091D+02 Exact polarizability: 113.782 1.564 117.285 -5.749 -0.918 79.984 Approx polarizability: 202.351 5.877 249.487 -16.227 -6.187 121.566 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 --- -389.6769 -26.1392 -11.0239 -0.0002 0.0005 0.0008 Low frequencies --- 2.9409 45.2778 109.0683 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 18.0097207 17.8233347 7.1643527 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 -- -389.6760 45.1115 108.9653 Red. masses -- 7.5346 4.6258 6.3354 Frc consts -- 0.6741 0.0055 0.0443 IR Inten -- 11.8764 0.4835 0.0513 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 -0.09 0.27 0.03 0.02 0.01 0.04 0.12 -0.02 2 6 0.29 0.04 0.21 0.00 0.03 0.07 -0.02 0.13 0.01 3 8 0.01 0.00 -0.02 -0.06 -0.09 -0.02 -0.02 -0.01 -0.02 4 1 -0.16 -0.06 -0.09 -0.02 0.07 0.08 0.03 0.17 0.06 5 1 -0.03 0.01 0.04 0.08 0.05 -0.01 0.02 0.16 -0.08 6 6 0.06 0.01 0.02 -0.02 -0.04 0.09 -0.09 0.06 -0.02 7 6 0.04 -0.01 0.03 -0.03 -0.05 -0.07 0.10 0.04 0.03 8 8 -0.01 0.01 -0.01 -0.01 -0.06 0.19 -0.25 0.04 -0.06 9 8 -0.02 0.01 -0.01 -0.05 -0.07 -0.18 0.31 -0.04 0.14 10 6 -0.28 0.11 -0.22 -0.08 0.09 0.10 -0.22 0.01 -0.11 11 6 -0.34 -0.06 -0.15 0.12 0.00 -0.12 0.20 -0.06 0.06 12 6 0.04 0.05 -0.03 -0.05 -0.06 0.08 -0.13 -0.11 -0.04 13 6 0.01 -0.05 0.00 0.04 -0.11 -0.05 0.09 -0.13 0.05 14 1 -0.26 -0.05 -0.12 0.19 -0.04 -0.20 0.36 -0.06 0.09 15 1 -0.17 0.07 -0.16 -0.13 0.12 0.19 -0.38 0.06 -0.15 16 6 -0.03 -0.01 -0.02 0.15 0.15 -0.08 0.03 -0.03 0.00 17 1 0.09 -0.04 -0.17 0.20 0.08 -0.13 -0.05 -0.05 0.11 18 1 0.01 -0.01 0.10 0.24 0.26 -0.10 0.02 0.01 -0.11 19 6 -0.02 -0.01 -0.02 -0.04 0.22 0.00 -0.06 -0.01 -0.04 20 1 0.11 -0.10 -0.16 -0.15 0.22 0.08 -0.01 -0.10 -0.11 21 1 0.01 0.01 0.12 -0.06 0.37 -0.07 -0.04 0.05 0.05 22 1 0.18 0.00 0.12 -0.09 -0.15 0.16 -0.22 -0.13 -0.06 23 1 0.19 0.01 0.14 0.04 -0.22 -0.08 0.18 -0.18 0.11 4 5 6 A A A Frequencies -- 138.5720 168.2132 189.9332 Red. masses -- 9.1698 6.9200 6.5675 Frc consts -- 0.1037 0.1154 0.1396 IR Inten -- 3.7082 0.3220 0.0858 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 -0.21 0.01 -0.14 0.11 0.01 -0.07 -0.02 2 6 -0.03 0.01 -0.17 -0.06 -0.13 -0.02 -0.06 -0.06 -0.10 3 8 0.09 -0.01 -0.06 -0.22 -0.02 -0.16 0.33 -0.08 0.28 4 1 -0.06 0.04 -0.17 0.11 -0.18 0.03 -0.02 -0.08 -0.09 5 1 -0.02 0.00 -0.18 -0.09 -0.16 0.10 -0.11 -0.07 -0.07 6 6 0.13 -0.01 0.00 0.01 -0.07 -0.06 0.09 -0.06 -0.01 7 6 0.11 -0.02 -0.06 -0.11 -0.05 0.07 0.03 -0.04 0.05 8 8 0.37 -0.03 0.24 0.20 -0.07 0.07 0.01 -0.05 -0.09 9 8 0.30 -0.06 0.14 -0.08 -0.04 0.16 -0.14 -0.01 -0.13 10 6 -0.15 0.02 0.04 -0.12 0.12 -0.22 -0.20 0.10 -0.09 11 6 -0.22 0.00 -0.06 0.23 0.11 0.14 0.12 0.07 0.09 12 6 -0.13 0.00 0.07 0.01 0.11 -0.09 -0.14 0.04 -0.05 13 6 -0.15 -0.01 0.02 0.14 0.11 0.06 0.03 0.03 0.08 14 1 -0.24 -0.01 -0.10 0.26 0.13 0.18 0.20 0.06 0.09 15 1 -0.20 0.04 0.03 -0.11 0.11 -0.24 -0.25 0.11 -0.10 16 6 -0.20 0.05 -0.04 0.05 0.04 0.05 -0.11 0.09 0.00 17 1 -0.18 0.06 -0.07 -0.03 -0.04 0.19 -0.26 0.21 0.15 18 1 -0.18 0.07 -0.04 0.05 0.06 -0.02 -0.21 0.04 -0.17 19 6 -0.19 0.05 0.00 -0.06 0.04 -0.12 -0.01 0.06 0.00 20 1 -0.18 0.09 0.01 -0.09 -0.10 -0.16 0.20 0.02 -0.15 21 1 -0.19 0.03 0.02 -0.06 0.09 -0.13 0.05 0.02 0.23 22 1 -0.10 -0.01 0.11 0.00 0.14 -0.13 -0.21 0.04 -0.10 23 1 -0.13 -0.03 0.03 0.21 0.15 0.12 0.12 0.02 0.13 7 8 9 A A A Frequencies -- 225.4041 247.8154 363.4641 Red. masses -- 2.4791 2.8097 3.1878 Frc consts -- 0.0742 0.1017 0.2481 IR Inten -- 0.7813 3.4679 2.9883 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 -0.05 0.00 -0.03 0.09 0.00 0.13 2 6 -0.03 0.02 0.00 -0.02 0.00 0.00 0.08 -0.01 0.13 3 8 -0.05 0.02 -0.01 0.07 0.00 0.10 -0.03 0.01 0.04 4 1 -0.03 0.03 0.01 -0.05 0.01 -0.01 0.11 -0.01 0.15 5 1 0.00 0.02 0.02 -0.06 0.02 -0.05 0.09 0.00 0.14 6 6 -0.03 0.01 0.02 0.00 0.00 0.04 0.03 0.00 0.05 7 6 -0.02 0.02 0.01 0.00 0.00 0.02 0.04 0.00 0.05 8 8 0.00 0.00 0.09 -0.05 0.00 0.00 0.05 0.03 -0.05 9 8 -0.03 0.02 0.00 -0.03 0.02 0.05 0.04 -0.03 -0.05 10 6 0.04 -0.03 -0.03 0.04 -0.02 -0.06 0.10 -0.05 0.06 11 6 0.03 -0.03 -0.06 0.00 -0.01 -0.05 0.10 0.01 0.04 12 6 0.09 -0.05 0.03 0.16 0.01 0.08 -0.07 -0.01 -0.12 13 6 0.13 -0.05 0.06 0.10 0.01 0.03 -0.08 0.00 -0.12 14 1 0.09 -0.04 -0.09 -0.02 -0.01 -0.06 0.18 0.02 0.09 15 1 0.03 -0.02 -0.03 0.10 -0.04 -0.07 0.18 -0.07 0.11 16 6 -0.20 0.05 -0.14 0.00 -0.04 -0.05 -0.16 0.01 -0.05 17 1 -0.39 0.30 0.00 0.06 -0.22 -0.07 -0.32 0.09 0.13 18 1 -0.37 -0.08 -0.37 0.10 0.05 0.03 -0.22 0.00 -0.25 19 6 0.08 -0.03 -0.02 -0.22 0.01 -0.16 -0.14 0.01 -0.06 20 1 0.31 0.10 -0.11 -0.50 -0.02 0.02 -0.34 0.10 0.10 21 1 0.14 -0.20 0.18 -0.28 0.13 -0.44 -0.19 -0.01 -0.28 22 1 0.13 -0.05 0.06 0.33 0.00 0.21 -0.19 0.00 -0.20 23 1 0.27 -0.06 0.16 0.19 0.01 0.09 -0.20 0.02 -0.20 10 11 12 A A A Frequencies -- 390.7613 433.7134 533.0696 Red. masses -- 9.5498 6.0403 3.2086 Frc consts -- 0.8592 0.6694 0.5372 IR Inten -- 5.3425 0.2206 0.0229 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.05 0.12 -0.25 0.04 -0.25 0.01 -0.01 -0.01 2 6 -0.22 0.00 0.04 0.26 0.01 0.29 -0.01 0.00 0.01 3 8 -0.21 0.04 0.23 -0.04 -0.04 0.02 0.01 0.01 0.00 4 1 -0.25 0.02 0.04 0.21 0.16 0.36 0.04 0.02 0.05 5 1 -0.19 0.01 0.14 -0.25 0.15 -0.37 -0.02 0.01 -0.04 6 6 -0.09 0.06 0.05 0.11 -0.07 0.16 -0.01 0.00 0.01 7 6 -0.07 0.00 0.10 -0.13 -0.06 -0.12 0.00 0.01 -0.02 8 8 0.27 0.19 -0.24 0.03 -0.02 -0.16 0.00 0.01 0.00 9 8 0.22 -0.26 -0.27 -0.01 -0.06 0.10 0.01 0.01 0.00 10 6 -0.06 0.01 -0.06 0.03 0.00 -0.02 -0.03 -0.03 -0.13 11 6 -0.06 -0.01 -0.05 -0.05 0.02 0.01 0.03 0.01 0.13 12 6 0.08 0.00 0.10 -0.04 -0.01 -0.08 0.17 -0.13 0.08 13 6 0.06 0.01 0.07 0.05 0.00 0.09 -0.22 -0.07 -0.03 14 1 -0.15 -0.01 -0.10 0.01 0.00 -0.03 -0.01 -0.05 -0.05 15 1 -0.12 0.02 -0.12 -0.06 0.04 0.00 -0.04 -0.02 0.04 16 6 0.06 -0.03 -0.02 -0.01 0.10 0.02 0.00 0.13 0.10 17 1 0.14 -0.08 -0.10 -0.03 0.15 0.02 -0.13 0.18 0.24 18 1 0.10 -0.02 0.09 -0.05 0.07 0.00 -0.10 0.06 -0.02 19 6 0.05 -0.03 0.00 0.06 0.07 -0.04 0.06 0.06 -0.14 20 1 0.15 -0.06 -0.08 0.09 0.07 -0.06 0.16 -0.04 -0.24 21 1 0.08 -0.01 0.11 0.07 0.03 -0.01 0.09 0.03 -0.02 22 1 0.19 0.00 0.17 -0.08 0.03 -0.15 0.44 -0.12 0.24 23 1 0.15 -0.02 0.12 0.14 0.04 0.16 -0.51 -0.02 -0.22 13 14 15 A A A Frequencies -- 560.4039 580.3991 594.7547 Red. masses -- 3.8497 4.8947 5.9668 Frc consts -- 0.7123 0.9715 1.2436 IR Inten -- 1.0756 12.1171 1.2516 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.07 -0.06 -0.19 -0.07 0.03 -0.10 -0.02 -0.02 2 6 -0.02 0.08 0.08 0.19 -0.13 -0.02 0.02 0.02 -0.03 3 8 -0.01 -0.07 0.00 0.00 0.09 0.00 0.05 0.00 0.00 4 1 -0.02 0.23 0.19 0.33 -0.31 -0.07 0.01 -0.08 -0.11 5 1 0.17 0.17 -0.12 -0.40 -0.24 0.12 -0.13 0.01 -0.07 6 6 -0.02 -0.07 0.08 0.19 0.05 -0.07 0.02 0.10 -0.07 7 6 0.01 -0.05 -0.06 -0.13 0.15 0.09 -0.11 -0.06 -0.03 8 8 0.06 -0.01 -0.09 -0.13 -0.06 0.10 -0.02 0.08 0.04 9 8 -0.06 0.03 0.07 0.12 -0.05 -0.10 0.00 -0.12 0.02 10 6 -0.12 0.05 0.01 -0.07 -0.02 0.01 0.04 0.31 -0.04 11 6 0.14 0.05 -0.05 0.09 0.09 -0.03 0.00 -0.28 0.07 12 6 0.04 0.11 0.19 0.00 0.08 0.13 0.16 0.01 -0.10 13 6 -0.04 0.06 -0.19 -0.04 0.06 -0.07 0.11 -0.07 -0.23 14 1 0.02 0.09 0.05 0.00 0.10 -0.02 -0.05 -0.24 0.16 15 1 0.02 -0.01 -0.08 0.01 -0.06 -0.04 0.15 0.28 0.04 16 6 -0.01 -0.13 -0.09 0.00 -0.05 -0.08 -0.08 -0.05 0.17 17 1 -0.11 -0.09 0.02 -0.05 -0.06 0.00 -0.17 0.16 0.21 18 1 -0.02 -0.11 -0.19 -0.01 -0.07 -0.09 -0.11 0.02 -0.15 19 6 -0.05 -0.11 0.09 -0.02 -0.07 0.01 -0.06 0.08 0.20 20 1 0.21 -0.10 -0.07 0.15 -0.03 -0.08 -0.11 -0.09 0.16 21 1 0.01 -0.14 0.35 0.03 -0.08 0.20 -0.09 -0.01 0.07 22 1 0.15 0.02 0.37 0.10 0.07 0.21 0.07 -0.20 0.11 23 1 -0.18 -0.09 -0.32 -0.13 -0.06 -0.17 -0.01 0.14 -0.25 16 17 18 A A A Frequencies -- 617.9844 707.3398 728.5217 Red. masses -- 9.7803 7.7746 3.0873 Frc consts -- 2.2007 2.2918 0.9654 IR Inten -- 3.3437 41.5758 46.2734 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.07 -0.02 0.34 0.13 -0.05 0.05 -0.04 2 6 0.00 0.05 0.04 0.17 0.32 -0.14 -0.02 0.05 -0.06 3 8 0.19 -0.04 -0.14 -0.02 -0.18 0.08 -0.07 -0.02 -0.11 4 1 0.19 -0.23 -0.06 0.09 0.30 -0.19 -0.39 0.05 -0.25 5 1 0.25 0.18 -0.05 0.11 0.31 0.23 -0.33 0.09 -0.20 6 6 0.05 0.34 -0.07 0.06 -0.04 -0.31 0.18 0.00 0.12 7 6 -0.07 -0.33 -0.04 -0.23 0.06 0.14 0.18 -0.05 0.23 8 8 -0.04 0.36 0.08 0.08 -0.19 -0.02 -0.03 0.00 -0.04 9 8 -0.15 -0.34 0.10 -0.07 -0.12 0.06 -0.07 -0.02 -0.04 10 6 -0.03 -0.15 0.03 0.04 -0.04 0.02 0.00 0.00 -0.01 11 6 0.04 0.15 -0.02 -0.03 0.03 0.00 -0.01 0.00 0.00 12 6 -0.07 0.02 0.06 0.02 -0.03 0.00 -0.02 0.00 -0.04 13 6 -0.07 0.03 0.06 -0.06 -0.02 0.01 -0.04 -0.02 -0.03 14 1 0.15 0.14 -0.01 0.20 0.04 0.09 0.31 0.03 0.17 15 1 0.07 -0.18 0.07 -0.01 -0.02 0.02 0.24 -0.07 0.18 16 6 0.03 0.01 -0.09 0.00 0.00 0.00 -0.02 0.00 0.03 17 1 0.01 -0.03 -0.06 0.02 0.02 -0.04 0.04 -0.05 -0.03 18 1 0.00 -0.06 0.01 -0.02 -0.04 0.05 0.04 0.06 0.10 19 6 0.04 -0.05 -0.08 0.04 0.00 -0.03 -0.02 0.02 0.02 20 1 0.06 0.03 -0.05 -0.10 0.02 0.07 0.06 0.00 -0.04 21 1 0.05 0.03 -0.04 0.00 0.04 -0.16 0.00 -0.03 0.13 22 1 0.06 0.09 0.04 0.13 -0.02 0.05 0.24 -0.07 0.21 23 1 0.02 -0.08 0.09 0.01 0.00 0.07 0.22 0.04 0.17 19 20 21 A A A Frequencies -- 733.1056 771.3175 816.6996 Red. masses -- 1.4114 7.4022 2.0643 Frc consts -- 0.4469 2.5946 0.8112 IR Inten -- 38.6720 3.4775 26.5831 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.00 0.14 -0.01 0.16 -0.02 0.01 0.02 2 6 -0.01 0.01 -0.02 -0.18 0.01 -0.17 -0.06 -0.02 0.02 3 8 -0.01 -0.02 -0.04 -0.01 -0.03 -0.01 0.01 -0.09 -0.03 4 1 0.06 0.02 0.02 -0.40 0.07 -0.25 0.48 0.03 0.33 5 1 0.03 0.04 0.02 0.18 0.01 0.15 0.20 -0.05 0.19 6 6 0.08 0.01 0.03 0.39 -0.01 0.31 0.05 0.03 0.01 7 6 0.05 -0.02 0.09 -0.31 0.08 -0.28 0.00 0.04 0.03 8 8 -0.01 0.00 -0.01 -0.09 -0.01 -0.08 0.00 0.02 -0.01 9 8 -0.04 -0.02 -0.01 0.07 -0.01 0.07 0.01 0.03 -0.01 10 6 0.01 0.02 0.00 0.03 0.01 0.01 0.02 0.10 0.04 11 6 0.00 -0.02 0.00 0.00 0.03 -0.01 -0.03 -0.08 0.07 12 6 0.04 -0.02 0.05 0.04 -0.04 -0.01 -0.04 0.00 0.00 13 6 0.06 0.02 0.04 -0.03 -0.02 0.02 -0.02 0.01 0.03 14 1 -0.46 -0.07 -0.26 0.18 0.03 0.03 -0.10 -0.06 0.13 15 1 -0.34 0.12 -0.28 -0.12 0.05 -0.06 0.06 0.11 0.22 16 6 0.00 0.02 -0.01 -0.04 0.02 0.00 -0.04 -0.11 -0.08 17 1 -0.04 0.02 0.04 0.02 -0.02 -0.06 0.10 -0.30 -0.17 18 1 -0.02 0.00 -0.05 0.01 0.03 0.13 0.13 0.02 0.11 19 6 -0.01 -0.02 -0.01 0.03 -0.02 0.03 0.02 0.09 -0.13 20 1 -0.05 0.01 0.03 -0.05 0.04 0.10 0.27 0.14 -0.27 21 1 -0.02 -0.01 -0.06 -0.01 -0.09 -0.12 0.09 -0.10 0.14 22 1 -0.34 0.06 -0.31 -0.07 0.00 -0.13 0.01 -0.07 0.12 23 1 -0.39 -0.04 -0.30 0.05 0.01 0.08 0.01 0.10 0.08 22 23 24 A A A Frequencies -- 824.0387 829.3415 842.7842 Red. masses -- 3.8759 1.9484 2.1660 Frc consts -- 1.5507 0.7896 0.9064 IR Inten -- 39.2186 16.9669 16.9905 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.00 -0.03 0.04 0.03 0.03 -0.05 -0.08 2 6 0.03 0.03 -0.01 -0.03 0.01 0.02 0.11 -0.04 -0.06 3 8 0.03 0.28 -0.01 0.06 0.12 -0.04 -0.09 -0.08 0.09 4 1 -0.28 0.05 -0.14 0.18 0.05 0.16 0.01 -0.08 -0.14 5 1 0.19 0.01 0.10 0.26 0.00 0.19 0.08 -0.13 0.01 6 6 -0.03 -0.10 0.04 -0.02 -0.05 0.00 -0.03 0.06 0.00 7 6 0.02 -0.11 0.00 -0.01 -0.04 0.01 0.03 0.00 0.01 8 8 -0.01 -0.09 0.00 0.00 -0.06 0.00 0.00 0.07 0.02 9 8 -0.03 -0.10 0.00 -0.01 -0.05 -0.01 -0.02 0.02 0.01 10 6 0.01 0.14 0.04 0.03 -0.02 -0.03 0.05 0.07 0.01 11 6 -0.03 -0.01 0.05 0.02 0.03 -0.03 -0.01 0.05 -0.02 12 6 0.02 0.00 0.08 0.04 -0.04 -0.04 0.09 -0.05 0.03 13 6 -0.07 0.00 0.03 0.00 -0.01 -0.02 -0.08 -0.02 -0.01 14 1 0.28 0.05 0.34 0.10 0.00 -0.09 0.52 0.09 0.22 15 1 -0.29 0.24 -0.04 -0.07 0.00 -0.17 -0.39 0.20 -0.28 16 6 0.00 -0.16 -0.08 -0.05 0.10 0.02 -0.05 -0.01 -0.03 17 1 -0.08 0.01 -0.03 0.19 -0.31 -0.13 0.10 -0.21 -0.15 18 1 -0.10 -0.27 -0.10 0.23 0.35 0.26 0.09 0.09 0.18 19 6 0.11 0.05 -0.11 -0.12 -0.04 0.06 -0.01 -0.02 0.03 20 1 -0.10 -0.01 0.00 0.25 0.10 -0.12 0.05 0.06 0.03 21 1 0.07 0.15 -0.27 -0.03 -0.30 0.35 0.00 -0.13 0.03 22 1 -0.24 0.00 -0.08 0.01 -0.03 -0.08 -0.22 0.01 -0.24 23 1 -0.01 0.01 0.08 0.06 0.02 0.03 0.03 0.01 0.09 25 26 27 A A A Frequencies -- 852.7402 875.0712 904.0798 Red. masses -- 3.1288 1.3869 2.2426 Frc consts -- 1.3405 0.6257 1.0800 IR Inten -- 11.0017 15.0779 2.7209 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 0.01 0.12 0.03 0.00 -0.05 0.05 -0.02 0.00 2 6 -0.12 -0.01 0.15 -0.03 -0.02 -0.05 -0.03 0.01 0.01 3 8 0.14 -0.10 -0.15 -0.04 0.03 0.03 0.01 0.02 0.00 4 1 -0.07 -0.07 0.16 0.57 0.10 0.33 0.00 0.05 0.06 5 1 -0.18 0.03 0.11 0.32 -0.08 0.15 -0.34 0.14 -0.33 6 6 -0.02 -0.01 -0.02 0.05 0.00 0.02 0.00 0.00 -0.03 7 6 0.03 0.06 0.01 0.02 -0.02 0.04 -0.03 0.00 0.00 8 8 0.03 -0.01 -0.02 -0.02 0.00 0.00 0.00 -0.01 0.00 9 8 0.04 0.07 -0.03 -0.02 -0.01 0.00 0.00 -0.01 0.00 10 6 0.01 0.02 -0.01 -0.03 -0.03 -0.04 -0.02 -0.10 -0.05 11 6 -0.02 0.04 -0.04 -0.03 -0.01 -0.02 -0.01 -0.09 0.12 12 6 0.07 -0.04 0.02 0.00 -0.01 -0.02 0.07 0.01 -0.02 13 6 -0.08 0.00 -0.03 -0.04 0.02 -0.03 -0.04 0.04 0.06 14 1 0.34 0.08 0.15 -0.04 0.00 0.00 0.08 -0.05 0.27 15 1 -0.41 0.15 -0.32 -0.13 -0.01 -0.15 0.05 -0.13 -0.09 16 6 0.00 -0.01 -0.02 0.02 0.01 0.00 0.03 -0.03 -0.18 17 1 -0.02 0.13 -0.04 -0.03 0.23 -0.02 0.10 -0.01 -0.27 18 1 -0.08 -0.09 -0.02 -0.09 -0.09 -0.09 0.17 0.15 -0.21 19 6 0.05 -0.02 0.07 0.03 0.00 0.07 -0.03 0.08 0.13 20 1 -0.24 -0.05 0.24 -0.20 -0.07 0.19 0.03 0.26 0.15 21 1 -0.03 0.11 -0.23 -0.03 0.20 -0.15 -0.03 0.22 0.16 22 1 -0.02 0.01 -0.10 0.20 -0.01 0.11 0.06 0.17 -0.23 23 1 0.22 0.02 0.19 0.23 0.06 0.17 -0.24 0.22 -0.03 28 29 30 A A A Frequencies -- 948.6247 982.5817 991.7991 Red. masses -- 1.5776 1.4315 1.8245 Frc consts -- 0.8365 0.8143 1.0574 IR Inten -- 2.9365 0.4793 8.4745 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.04 0.02 -0.04 0.00 0.00 0.03 0.00 0.00 2 6 0.08 0.00 -0.03 -0.01 0.01 -0.03 -0.01 0.00 0.00 3 8 0.00 -0.04 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.01 4 1 -0.29 -0.15 -0.32 0.14 0.09 0.10 -0.04 0.00 -0.01 5 1 0.46 -0.23 0.54 0.12 -0.13 0.20 -0.07 0.08 -0.12 6 6 -0.03 -0.01 0.06 0.00 -0.01 0.03 0.01 0.01 -0.02 7 6 0.04 -0.02 -0.04 0.00 0.00 0.01 -0.01 0.01 0.00 8 8 0.00 0.02 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 9 8 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 10 6 -0.01 -0.06 -0.02 -0.03 0.01 -0.06 0.00 -0.09 0.04 11 6 0.01 -0.05 0.06 -0.05 -0.07 -0.04 0.00 -0.09 0.05 12 6 -0.02 0.02 -0.03 0.02 0.08 0.08 0.03 0.06 0.10 13 6 0.01 0.03 0.00 0.00 -0.03 0.04 -0.04 0.02 -0.15 14 1 -0.12 -0.04 0.08 0.48 -0.06 0.12 -0.19 -0.08 0.03 15 1 -0.10 -0.04 -0.13 0.49 -0.16 0.11 -0.12 -0.06 -0.11 16 6 0.04 0.00 -0.04 0.03 0.06 0.01 0.03 0.05 0.05 17 1 -0.03 0.08 0.02 0.02 0.17 -0.02 -0.03 0.06 0.12 18 1 0.03 0.04 -0.19 -0.02 0.03 -0.07 0.01 0.08 -0.09 19 6 -0.03 0.03 0.02 -0.01 -0.04 -0.01 -0.02 0.02 -0.08 20 1 0.06 0.08 -0.03 -0.03 -0.14 -0.04 0.12 0.08 -0.15 21 1 -0.01 0.10 0.13 -0.01 0.01 -0.02 0.03 -0.02 0.10 22 1 0.18 0.04 0.07 -0.34 0.17 -0.26 -0.39 0.13 -0.27 23 1 0.00 0.12 0.02 -0.19 -0.08 -0.11 0.61 0.10 0.34 31 32 33 A A A Frequencies -- 1013.9925 1028.6315 1042.5246 Red. masses -- 2.8172 1.8321 1.9582 Frc consts -- 1.7066 1.1421 1.2540 IR Inten -- 7.5967 0.6022 12.6638 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 -0.04 0.04 0.05 0.03 -0.06 -0.12 2 6 0.00 0.01 -0.01 0.05 0.02 -0.05 -0.05 -0.03 0.13 3 8 0.01 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 4 1 0.06 0.05 0.05 0.20 -0.12 -0.07 -0.55 0.18 0.01 5 1 0.09 -0.09 0.14 -0.20 -0.02 0.05 0.62 0.00 0.06 6 6 -0.01 -0.01 0.02 -0.04 -0.02 0.05 0.07 0.04 -0.10 7 6 0.00 0.00 0.00 0.04 -0.04 -0.05 -0.06 0.07 0.09 8 8 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.01 0.01 9 8 0.00 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 -0.01 10 6 -0.10 -0.13 -0.04 -0.01 0.09 -0.05 -0.01 0.04 -0.03 11 6 -0.02 0.12 -0.07 0.07 0.07 0.02 0.03 0.03 0.01 12 6 0.10 -0.13 0.01 0.06 -0.06 -0.01 0.03 -0.03 -0.01 13 6 0.11 0.07 -0.08 -0.11 -0.04 0.04 -0.05 -0.02 0.03 14 1 -0.01 0.23 0.24 -0.43 0.00 -0.32 -0.14 -0.01 -0.15 15 1 0.07 -0.15 0.42 0.41 -0.03 0.25 0.22 -0.02 0.14 16 6 -0.08 -0.13 0.10 0.02 -0.04 -0.06 0.02 -0.02 -0.03 17 1 -0.05 -0.08 0.04 -0.02 -0.03 0.00 -0.02 0.01 0.01 18 1 -0.10 -0.20 0.24 0.02 -0.04 -0.07 0.00 -0.04 -0.05 19 6 0.01 0.18 0.03 -0.02 -0.02 0.06 -0.02 -0.01 0.03 20 1 0.04 0.11 -0.02 -0.04 -0.05 0.05 0.00 -0.04 0.01 21 1 0.04 0.28 0.16 -0.04 -0.01 0.00 -0.02 0.01 0.04 22 1 -0.26 -0.04 -0.36 -0.21 0.01 -0.27 -0.09 0.02 -0.16 23 1 -0.01 0.01 -0.20 0.26 -0.01 0.32 0.08 0.01 0.14 34 35 36 A A A Frequencies -- 1070.8222 1077.9769 1109.8683 Red. masses -- 1.9544 1.5749 2.0948 Frc consts -- 1.3204 1.0783 1.5203 IR Inten -- 5.7837 42.5503 0.8931 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.01 0.04 -0.07 -0.04 0.00 0.00 0.00 2 6 -0.01 0.01 -0.02 0.05 0.06 -0.05 0.00 0.00 0.00 3 8 0.01 0.00 -0.01 0.05 -0.01 -0.05 0.00 0.00 0.00 4 1 0.08 0.14 0.10 -0.15 0.62 0.21 0.01 0.02 0.01 5 1 -0.15 -0.06 -0.02 -0.31 -0.53 0.26 -0.01 -0.01 0.01 6 6 -0.01 0.00 0.01 -0.08 -0.02 0.06 -0.01 0.00 0.01 7 6 -0.02 0.01 0.01 -0.06 0.04 0.06 -0.01 0.00 0.00 8 8 0.00 0.01 0.00 0.01 0.04 -0.01 0.00 0.00 0.00 9 8 0.00 -0.01 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 10 6 0.07 0.02 0.06 0.00 0.00 0.02 0.07 -0.03 -0.06 11 6 -0.07 0.05 -0.06 0.02 0.00 0.03 0.06 -0.03 -0.07 12 6 0.02 -0.05 -0.06 0.00 0.01 0.00 -0.03 0.14 0.01 13 6 -0.02 0.01 0.06 0.00 -0.01 -0.02 -0.07 -0.10 0.05 14 1 0.14 0.08 0.08 -0.14 0.00 -0.03 0.06 -0.12 -0.34 15 1 -0.16 0.09 -0.06 -0.07 0.02 0.01 0.02 -0.04 -0.39 16 6 0.16 -0.06 0.02 -0.02 0.01 -0.02 -0.05 -0.11 0.08 17 1 -0.21 0.28 0.34 0.01 -0.08 -0.02 -0.08 -0.18 0.14 18 1 -0.11 -0.23 -0.40 0.03 0.06 0.03 -0.04 -0.11 0.11 19 6 -0.15 0.02 -0.01 0.03 -0.01 0.00 0.01 0.14 0.03 20 1 0.23 -0.07 -0.29 -0.06 0.06 0.08 0.08 0.22 0.01 21 1 -0.05 -0.06 0.40 0.01 -0.04 -0.08 0.03 0.11 0.09 22 1 0.04 -0.03 -0.06 0.03 0.00 0.03 0.23 0.40 -0.13 23 1 -0.03 0.02 0.05 0.05 0.00 0.02 0.02 -0.48 0.02 37 38 39 A A A Frequencies -- 1190.8345 1214.7894 1231.5830 Red. masses -- 3.2951 1.1961 1.0392 Frc consts -- 2.7531 1.0400 0.9287 IR Inten -- 211.7451 1.1145 0.5773 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.08 -0.07 0.00 0.01 -0.01 0.00 0.00 -0.01 2 6 0.06 -0.10 -0.05 0.00 0.00 0.00 -0.01 0.00 0.00 3 8 0.09 -0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.18 -0.52 -0.27 0.02 -0.04 -0.02 0.05 -0.07 -0.02 5 1 0.31 0.41 -0.31 0.01 0.01 0.00 0.07 0.05 -0.03 6 6 -0.17 -0.06 0.18 -0.01 0.00 0.01 0.00 0.00 0.01 7 6 -0.17 0.13 0.17 0.00 0.00 0.01 0.00 0.01 0.01 8 8 0.02 0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.01 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.01 0.01 -0.03 -0.06 -0.02 0.05 -0.01 0.00 0.00 11 6 0.00 -0.01 -0.02 0.03 -0.05 -0.04 -0.01 0.01 0.00 12 6 -0.03 -0.02 0.02 0.03 0.02 -0.03 0.01 0.02 -0.01 13 6 -0.01 0.02 0.00 -0.02 0.04 0.01 0.00 -0.03 0.00 14 1 0.01 0.00 0.01 0.26 -0.20 -0.43 -0.20 0.14 0.38 15 1 0.09 -0.02 -0.08 -0.30 0.11 0.47 -0.19 0.10 0.35 16 6 0.00 -0.01 0.01 -0.01 -0.01 0.01 0.01 0.01 0.00 17 1 0.01 0.06 -0.03 -0.02 -0.08 0.05 0.01 0.02 0.00 18 1 0.00 0.00 -0.01 -0.01 -0.02 0.01 0.11 0.21 -0.20 19 6 0.01 0.01 0.00 0.01 -0.02 0.00 0.01 -0.01 0.01 20 1 -0.07 -0.05 0.03 -0.04 -0.11 -0.01 -0.05 -0.07 0.01 21 1 0.01 0.01 0.01 0.00 -0.06 -0.02 -0.01 -0.26 -0.10 22 1 -0.08 -0.12 0.10 0.23 0.28 -0.21 0.24 0.31 -0.22 23 1 0.00 0.09 0.03 -0.08 0.39 0.07 0.08 -0.47 -0.07 40 41 42 A A A Frequencies -- 1280.0194 1312.8265 1337.6317 Red. masses -- 1.1202 1.4560 1.1874 Frc consts -- 1.0814 1.4785 1.2517 IR Inten -- 1.9432 11.0174 2.2798 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 0.02 0.02 -0.01 2 6 -0.01 0.01 -0.01 -0.01 0.02 -0.01 -0.01 0.00 0.02 3 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 4 1 0.07 -0.05 -0.01 0.06 -0.08 -0.04 -0.02 -0.07 -0.03 5 1 0.07 0.03 -0.02 0.06 0.03 -0.03 -0.08 -0.11 0.07 6 6 0.00 0.00 0.00 -0.01 -0.01 0.02 0.01 0.00 -0.01 7 6 0.00 0.00 0.01 -0.01 0.01 0.01 0.01 0.00 -0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 10 6 -0.05 0.01 -0.01 -0.04 0.02 0.06 0.00 -0.01 -0.05 11 6 -0.04 0.02 0.00 -0.01 0.01 0.08 0.04 -0.01 -0.02 12 6 0.01 0.00 -0.01 0.05 0.03 -0.05 -0.03 -0.01 0.03 13 6 0.01 -0.01 -0.01 0.03 -0.07 -0.04 -0.01 0.03 0.01 14 1 0.10 0.00 -0.03 -0.01 -0.01 0.01 -0.02 -0.01 -0.01 15 1 0.09 -0.05 -0.02 -0.01 0.01 0.05 -0.02 0.01 0.03 16 6 0.05 0.00 0.00 0.03 0.05 -0.04 0.03 -0.04 0.05 17 1 -0.22 -0.33 0.44 0.06 0.18 -0.12 0.20 0.47 -0.36 18 1 0.05 0.06 -0.17 -0.27 -0.49 0.49 -0.06 -0.15 0.04 19 6 0.03 -0.02 0.00 -0.05 -0.08 -0.04 -0.03 0.04 0.00 20 1 -0.01 0.62 0.29 0.06 0.39 0.10 0.00 0.32 0.10 21 1 0.01 -0.27 -0.13 -0.01 0.21 0.16 -0.04 -0.62 -0.14 22 1 -0.04 -0.07 0.04 0.15 0.15 -0.13 -0.02 -0.02 0.04 23 1 -0.01 0.08 0.00 0.04 -0.18 -0.06 -0.03 0.10 0.02 43 44 45 A A A Frequencies -- 1350.3920 1404.6335 1422.7821 Red. masses -- 1.5256 1.4382 1.3764 Frc consts -- 1.6391 1.6718 1.6416 IR Inten -- 7.1218 5.1545 0.2989 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.05 0.10 0.00 0.00 0.00 0.00 -0.01 0.00 2 6 0.07 -0.09 -0.10 0.00 0.00 0.00 0.00 0.01 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.15 0.61 0.24 0.00 0.00 0.00 0.00 0.00 -0.01 5 1 0.29 0.53 -0.30 0.01 0.00 0.00 0.02 0.01 0.00 6 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 -0.01 0.00 -0.03 -0.01 0.05 -0.05 -0.08 11 6 0.01 0.00 0.00 -0.01 -0.02 0.02 -0.05 0.02 0.09 12 6 -0.01 0.00 0.00 -0.02 0.01 0.02 0.02 0.06 -0.02 13 6 0.00 0.00 0.00 0.01 -0.01 -0.02 0.00 0.06 -0.01 14 1 -0.01 0.00 -0.02 -0.02 0.00 0.07 0.23 -0.15 -0.37 15 1 -0.01 0.01 0.03 0.01 -0.04 -0.06 -0.27 0.11 0.38 16 6 0.00 -0.01 0.01 0.05 0.07 -0.11 0.01 -0.02 -0.03 17 1 0.05 0.09 -0.08 -0.17 -0.24 0.28 -0.02 0.04 -0.01 18 1 -0.02 -0.04 0.02 -0.18 -0.37 0.39 0.03 -0.01 -0.01 19 6 -0.01 0.01 0.00 0.00 0.11 0.07 -0.02 0.00 0.03 20 1 0.00 0.07 0.03 -0.06 -0.42 -0.12 0.04 0.01 0.00 21 1 -0.01 -0.12 -0.02 -0.04 -0.49 -0.18 -0.03 0.01 -0.01 22 1 0.02 0.02 0.00 0.00 0.03 0.00 -0.31 -0.33 0.25 23 1 -0.01 0.04 0.00 0.01 0.04 -0.01 0.11 -0.48 -0.08 46 47 48 A A A Frequencies -- 1446.2243 1489.6104 1529.1368 Red. masses -- 3.0674 1.6751 3.1984 Frc consts -- 3.7799 2.1899 4.4064 IR Inten -- 32.6201 5.8440 8.4315 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.24 -0.01 0.01 0.03 0.00 0.03 0.18 -0.03 2 6 0.01 -0.25 0.02 0.00 -0.03 0.00 -0.01 -0.18 0.00 3 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.29 0.21 0.20 -0.03 0.02 0.02 -0.11 0.09 0.16 5 1 -0.32 -0.13 0.23 -0.03 -0.01 0.02 -0.13 -0.06 0.17 6 6 0.01 0.02 -0.04 0.00 0.00 0.00 0.01 0.00 -0.02 7 6 0.01 -0.02 -0.03 0.00 0.00 0.00 0.01 0.00 -0.02 8 8 -0.01 0.02 0.02 0.00 0.01 0.00 -0.01 0.02 0.01 9 8 -0.02 -0.02 0.02 0.00 0.00 0.00 -0.01 -0.02 0.01 10 6 0.03 0.04 -0.08 -0.08 0.04 0.10 -0.09 -0.06 0.08 11 6 -0.01 -0.08 -0.04 -0.07 0.03 0.11 -0.03 0.09 0.03 12 6 -0.06 -0.08 0.05 0.00 -0.10 -0.01 0.13 0.17 -0.11 13 6 -0.01 0.11 0.00 0.03 0.09 -0.05 0.01 -0.20 0.01 14 1 0.02 -0.02 0.16 0.27 -0.15 -0.41 -0.05 0.09 0.00 15 1 0.00 0.09 0.20 0.29 -0.15 -0.40 -0.05 -0.09 -0.01 16 6 0.02 0.06 -0.02 0.00 -0.03 -0.01 -0.01 -0.04 0.00 17 1 -0.09 -0.19 0.20 0.04 0.08 -0.10 -0.01 0.13 -0.04 18 1 -0.11 -0.16 0.15 0.08 0.10 -0.15 0.11 0.13 -0.06 19 6 -0.01 -0.06 0.02 0.02 0.03 -0.02 0.04 0.05 -0.05 20 1 0.11 0.27 0.07 -0.08 -0.15 -0.03 -0.42 -0.21 0.17 21 1 -0.02 0.25 0.01 0.03 -0.20 -0.02 0.12 -0.27 0.35 22 1 0.14 0.14 -0.09 0.23 0.16 -0.20 -0.23 -0.23 0.16 23 1 0.08 -0.22 -0.02 0.14 -0.35 -0.11 -0.09 0.18 0.04 49 50 51 A A A Frequencies -- 1549.5578 1581.2006 1605.5346 Red. masses -- 1.2588 1.1601 2.5932 Frc consts -- 1.7808 1.7089 3.9384 IR Inten -- 17.4801 11.9355 8.6218 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.01 0.00 -0.02 0.01 0.01 0.00 0.00 2 6 0.00 -0.03 0.00 0.00 0.02 0.00 -0.01 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.01 0.01 0.03 0.01 0.00 -0.02 0.01 -0.01 0.01 5 1 -0.02 0.00 0.02 0.01 0.00 -0.02 -0.02 -0.01 0.00 6 6 0.00 0.01 0.00 0.00 0.01 0.00 0.01 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 8 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.03 0.01 -0.04 0.12 0.02 -0.12 11 6 -0.03 0.05 0.03 0.00 -0.02 -0.01 -0.09 0.12 0.11 12 6 -0.02 0.02 0.02 -0.04 -0.03 0.03 -0.13 -0.04 0.13 13 6 0.04 -0.08 -0.03 0.00 0.03 0.00 0.10 -0.15 -0.10 14 1 0.03 0.02 -0.07 0.00 -0.02 0.00 0.11 0.03 -0.20 15 1 -0.01 0.00 0.01 -0.01 0.04 0.03 -0.08 0.14 0.16 16 6 0.00 -0.06 -0.02 0.00 -0.03 -0.05 0.01 0.00 0.00 17 1 -0.22 0.34 0.13 -0.30 0.36 0.23 0.19 -0.21 -0.16 18 1 0.30 0.24 0.24 0.33 0.23 0.42 -0.17 -0.10 -0.36 19 6 -0.02 -0.02 0.05 0.01 -0.01 -0.04 -0.01 0.00 0.00 20 1 0.44 0.06 -0.25 -0.35 -0.02 0.21 -0.20 -0.01 0.13 21 1 -0.14 0.12 -0.50 0.11 -0.05 0.43 0.06 0.02 0.30 22 1 0.04 0.09 -0.04 0.05 0.06 -0.03 0.16 0.34 -0.12 23 1 -0.02 0.19 0.00 0.01 0.00 0.00 -0.01 0.41 -0.04 52 53 54 A A A Frequencies -- 1794.5684 1862.1288 3040.5426 Red. masses -- 12.5270 12.2871 1.0722 Frc consts -- 23.7694 25.1026 5.8402 IR Inten -- 391.3519 175.1531 11.2710 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 0.02 0.04 0.03 -0.03 0.00 0.00 0.00 2 6 0.01 -0.06 -0.02 0.02 -0.04 -0.02 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.02 0.00 -0.02 0.00 0.00 0.00 4 1 -0.02 0.11 0.05 -0.03 0.13 0.02 0.00 0.00 0.00 5 1 0.06 0.08 -0.06 -0.08 -0.13 0.04 0.00 0.00 0.00 6 6 -0.15 0.56 0.18 -0.10 0.53 0.13 0.00 0.00 0.00 7 6 0.27 0.43 -0.18 -0.28 -0.52 0.17 0.00 0.00 0.00 8 8 0.07 -0.37 -0.09 0.06 -0.31 -0.08 0.00 0.00 0.00 9 8 -0.16 -0.30 0.10 0.16 0.31 -0.10 0.00 0.00 0.00 10 6 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 11 6 0.01 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 12 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 14 1 -0.03 0.00 0.00 -0.02 0.00 -0.01 0.00 -0.01 0.00 15 1 0.05 -0.02 0.00 -0.04 0.01 -0.01 0.00 0.00 0.00 16 6 0.00 0.01 0.01 0.00 0.00 0.00 -0.05 -0.02 -0.04 17 1 0.05 -0.05 -0.04 0.03 -0.01 -0.03 0.67 0.18 0.53 18 1 -0.04 -0.02 -0.10 -0.01 0.00 -0.07 -0.13 0.08 0.01 19 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.02 -0.01 0.03 20 1 0.00 0.01 0.01 -0.03 -0.02 0.01 -0.24 0.15 -0.36 21 1 0.00 0.03 0.01 0.01 -0.06 0.04 0.04 0.00 0.00 22 1 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 23 1 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3063.3967 3123.0095 3148.0584 Red. masses -- 1.0700 1.0883 1.0890 Frc consts -- 5.9163 6.2537 6.3584 IR Inten -- 16.2527 3.6849 2.9930 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 -0.02 0.00 0.00 0.06 -0.02 0.00 0.03 -0.01 15 1 0.01 0.03 -0.01 0.00 0.01 0.00 -0.02 -0.07 0.01 16 6 -0.02 -0.01 -0.02 -0.07 0.05 0.01 -0.02 0.01 0.00 17 1 0.34 0.09 0.27 0.11 0.05 0.10 0.07 0.02 0.06 18 1 -0.10 0.07 0.02 0.71 -0.59 -0.19 0.20 -0.17 -0.06 19 6 -0.02 0.02 -0.06 0.02 0.00 -0.01 -0.08 0.00 0.01 20 1 0.46 -0.29 0.68 0.00 0.00 -0.01 0.07 -0.06 0.14 21 1 -0.18 0.00 0.02 -0.28 -0.01 0.06 0.91 0.03 -0.21 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3173.4069 3182.5883 3193.9806 Red. masses -- 1.0839 1.0863 1.0924 Frc consts -- 6.4315 6.4827 6.5660 IR Inten -- 0.5215 3.0033 11.0318 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.01 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.01 -0.03 0.00 -0.02 -0.05 0.00 -0.02 -0.05 0.01 11 6 0.00 -0.03 0.01 0.00 0.04 -0.01 0.00 -0.05 0.01 12 6 -0.02 0.04 0.03 -0.01 0.03 0.02 0.01 -0.02 -0.02 13 6 0.03 0.01 -0.04 -0.02 -0.01 0.03 -0.02 0.00 0.02 14 1 0.03 0.35 -0.11 -0.04 -0.51 0.17 0.04 0.58 -0.18 15 1 0.11 0.31 -0.03 0.19 0.54 -0.05 0.21 0.57 -0.05 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 0.02 0.01 0.03 -0.03 -0.01 -0.02 0.02 0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 21 1 0.02 0.00 -0.01 0.06 0.00 -0.01 0.03 0.00 -0.01 22 1 0.22 -0.42 -0.34 0.17 -0.32 -0.26 -0.14 0.25 0.21 23 1 -0.36 -0.14 0.50 0.23 0.09 -0.32 0.20 0.07 -0.28 61 62 63 A A A Frequencies -- 3204.3847 3293.9441 3312.6097 Red. masses -- 1.0977 1.0896 1.0993 Frc consts -- 6.6407 6.9654 7.1070 IR Inten -- 12.4888 0.0881 0.3854 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 -0.05 -0.05 0.01 -0.04 -0.03 2 6 0.00 0.00 0.00 -0.02 -0.02 0.04 0.03 0.04 -0.06 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.22 0.28 -0.43 -0.32 -0.42 0.63 5 1 0.00 0.00 0.00 -0.24 0.56 0.56 -0.16 0.38 0.38 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.02 0.04 0.03 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.03 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.03 0.41 -0.13 0.00 0.01 0.00 0.00 -0.01 0.00 15 1 -0.14 -0.39 0.04 0.00 0.01 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.22 -0.41 -0.33 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.32 0.12 -0.44 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 8 and mass 15.99491 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 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 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 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 -- 1534.759992057.385362706.26931 X 0.99998 0.00638 -0.00188 Y -0.00636 0.99996 0.00659 Z 0.00192 -0.00657 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05643 0.04210 0.03200 Rotational constants (GHZ): 1.17591 0.87720 0.66687 1 imaginary frequencies ignored. Zero-point vibrational energy 476650.9 (Joules/Mol) 113.92229 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 64.91 156.78 199.37 242.02 273.27 (Kelvin) 324.31 356.55 522.94 562.22 624.02 766.97 806.30 835.06 855.72 889.14 1017.70 1048.18 1054.77 1109.75 1175.05 1185.61 1193.24 1212.58 1226.90 1259.03 1300.77 1364.86 1413.71 1426.98 1458.91 1479.97 1499.96 1540.67 1550.97 1596.85 1713.34 1747.81 1771.97 1841.66 1888.86 1924.55 1942.91 2020.95 2047.06 2080.79 2143.21 2200.08 2229.47 2274.99 2310.00 2581.98 2679.18 4374.66 4407.54 4493.31 4529.35 4565.82 4579.03 4595.42 4610.39 4739.24 4766.10 Zero-point correction= 0.181547 (Hartree/Particle) Thermal correction to Energy= 0.191908 Thermal correction to Enthalpy= 0.192852 Thermal correction to Gibbs Free Energy= 0.145237 Sum of electronic and zero-point Energies= -609.134975 Sum of electronic and thermal Energies= -609.124613 Sum of electronic and thermal Enthalpies= -609.123669 Sum of electronic and thermal Free Energies= -609.171285 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 120.424 40.958 100.216 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.525 Vibrational 118.647 34.997 28.253 Vibration 1 0.595 1.979 5.021 Vibration 2 0.606 1.942 3.287 Vibration 3 0.614 1.915 2.824 Vibration 4 0.625 1.882 2.455 Vibration 5 0.633 1.854 2.228 Vibration 6 0.650 1.802 1.915 Vibration 7 0.661 1.766 1.746 Vibration 8 0.737 1.547 1.107 Vibration 9 0.758 1.490 0.997 Vibration 10 0.794 1.397 0.847 Vibration 11 0.888 1.177 0.580 Vibration 12 0.916 1.117 0.523 Vibration 13 0.937 1.074 0.485 Vibration 14 0.952 1.043 0.459 Vibration 15 0.978 0.994 0.420 Q Log10(Q) Ln(Q) Total Bot 0.156993D-66 -66.804119 -153.822167 Total V=0 0.502806D+17 16.701400 38.456396 Vib (Bot) 0.160641D-80 -80.794144 -186.035392 Vib (Bot) 1 0.458455D+01 0.661297 1.522693 Vib (Bot) 2 0.188002D+01 0.274162 0.631280 Vib (Bot) 3 0.146793D+01 0.166705 0.383851 Vib (Bot) 4 0.119873D+01 0.078723 0.181267 Vib (Bot) 5 0.105377D+01 0.022744 0.052371 Vib (Bot) 6 0.875543D+00 -0.057723 -0.132911 Vib (Bot) 7 0.788381D+00 -0.103264 -0.237773 Vib (Bot) 8 0.503121D+00 -0.298327 -0.686924 Vib (Bot) 9 0.459189D+00 -0.338009 -0.778293 Vib (Bot) 10 0.400571D+00 -0.397321 -0.914865 Vib (Bot) 11 0.299157D+00 -0.524101 -1.206788 Vib (Bot) 12 0.277231D+00 -0.557158 -1.282904 Vib (Bot) 13 0.262442D+00 -0.580966 -1.337724 Vib (Bot) 14 0.252415D+00 -0.597886 -1.376682 Vib (Bot) 15 0.237145D+00 -0.624987 -1.439085 Vib (V=0) 0.514487D+03 2.711375 6.243171 Vib (V=0) 1 0.511174D+01 0.708569 1.631540 Vib (V=0) 2 0.244537D+01 0.388344 0.894196 Vib (V=0) 3 0.205075D+01 0.311912 0.718203 Vib (V=0) 4 0.179883D+01 0.254991 0.587138 Vib (V=0) 5 0.166637D+01 0.221772 0.510649 Vib (V=0) 6 0.150825D+01 0.178474 0.410952 Vib (V=0) 7 0.143357D+01 0.156418 0.360165 Vib (V=0) 8 0.120932D+01 0.082540 0.190056 Vib (V=0) 9 0.117886D+01 0.071463 0.164550 Vib (V=0) 10 0.114067D+01 0.057160 0.131615 Vib (V=0) 11 0.108266D+01 0.034493 0.079423 Vib (V=0) 12 0.107171D+01 0.030079 0.069259 Vib (V=0) 13 0.106469D+01 0.027224 0.062685 Vib (V=0) 14 0.106010D+01 0.025347 0.058364 Vib (V=0) 15 0.105339D+01 0.022588 0.052011 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.104643D+07 6.019710 13.860894 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002583 -0.000024115 -0.000008518 2 6 0.000002095 0.000006934 0.000020063 3 8 0.000004511 -0.000001688 0.000002994 4 1 -0.000008303 0.000006845 -0.000003141 5 1 -0.000008332 -0.000001099 -0.000001715 6 6 -0.000024264 -0.000029505 0.000001089 7 6 0.000021060 -0.000005413 0.000006682 8 8 -0.000009598 -0.000027293 0.000004597 9 8 0.000009910 -0.000026061 0.000008760 10 6 -0.000008802 0.000021688 0.000005004 11 6 -0.000028574 0.000002078 0.000007319 12 6 0.000017307 0.000019004 -0.000012155 13 6 0.000010636 -0.000004133 -0.000011823 14 1 -0.000018076 0.000008252 0.000000638 15 1 0.000014149 -0.000004216 -0.000003478 16 6 -0.000001325 0.000005438 -0.000017861 17 1 -0.000000347 0.000012734 -0.000003348 18 1 -0.000011131 -0.000000069 0.000001634 19 6 0.000026468 0.000015842 0.000003219 20 1 0.000014372 0.000008038 0.000002889 21 1 -0.000001275 -0.000014058 0.000005289 22 1 0.000006940 0.000015004 -0.000003620 23 1 -0.000010005 0.000015792 -0.000004517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029505 RMS 0.000012605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000018692 RMS 0.000005078 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. Eigenvalues --- -0.01240 0.00086 0.00199 0.00325 0.00473 Eigenvalues --- 0.00713 0.00814 0.00898 0.01126 0.01281 Eigenvalues --- 0.01688 0.01763 0.01811 0.02256 0.02321 Eigenvalues --- 0.03305 0.03932 0.04045 0.04516 0.05017 Eigenvalues --- 0.05064 0.06375 0.06757 0.07366 0.08083 Eigenvalues --- 0.08463 0.09113 0.09479 0.09849 0.10463 Eigenvalues --- 0.11116 0.11281 0.12571 0.12845 0.15815 Eigenvalues --- 0.17971 0.18851 0.19065 0.20255 0.21724 Eigenvalues --- 0.22319 0.23232 0.24028 0.26540 0.27060 Eigenvalues --- 0.28782 0.30638 0.31711 0.32513 0.33191 Eigenvalues --- 0.33309 0.33817 0.34469 0.35176 0.35933 Eigenvalues --- 0.35973 0.36813 0.38396 0.44835 0.45112 Eigenvalues --- 0.46401 0.77454 0.825901000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R9 R11 R6 R18 1 0.40486 0.40167 0.28674 0.27394 0.21323 D3 R10 D2 D12 D11 1 -0.20053 0.17677 0.16523 0.16065 0.15924 Angle between quadratic step and forces= 73.83 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00031199 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61556 0.00001 0.00000 0.00001 0.00001 2.61557 R2 2.03346 -0.00001 0.00000 -0.00001 -0.00001 2.03345 R3 2.79977 0.00000 0.00000 0.00000 0.00000 2.79977 R4 4.34880 0.00000 0.00000 0.00025 0.00025 4.34905 R5 5.16932 0.00000 0.00000 0.00008 0.00008 5.16940 R6 5.02549 0.00000 0.00000 0.00007 0.00007 5.02556 R7 2.03217 0.00001 0.00000 0.00003 0.00003 2.03219 R8 2.79729 0.00000 0.00000 0.00001 0.00001 2.79731 R9 4.47543 -0.00001 0.00000 0.00023 0.00023 4.47566 R10 5.34332 0.00000 0.00000 0.00051 0.00051 5.34383 R11 5.19925 0.00000 0.00000 0.00035 0.00035 5.19960 R12 2.72431 -0.00002 0.00000 -0.00009 -0.00009 2.72422 R13 2.71037 0.00000 0.00000 0.00000 0.00000 2.71038 R14 5.70796 0.00000 0.00000 0.00053 0.00053 5.70848 R15 4.46859 0.00000 0.00000 0.00004 0.00004 4.46863 R16 4.75202 -0.00001 0.00000 -0.00022 -0.00022 4.75180 R17 5.40040 0.00001 0.00000 0.00053 0.00053 5.40093 R18 4.88351 0.00001 0.00000 0.00063 0.00063 4.88414 R19 5.14703 0.00000 0.00000 0.00016 0.00016 5.14718 R20 2.29540 -0.00001 0.00000 0.00000 0.00000 2.29540 R21 4.68860 0.00000 0.00000 -0.00039 -0.00039 4.68821 R22 2.29451 0.00001 0.00000 0.00001 0.00001 2.29452 R23 4.60258 0.00000 0.00000 0.00074 0.00074 4.60332 R24 4.79010 0.00000 0.00000 -0.00086 -0.00086 4.78924 R25 5.52126 0.00000 0.00000 0.00092 0.00092 5.52218 R26 2.61297 0.00001 0.00000 0.00001 0.00001 2.61297 R27 2.05305 0.00001 0.00000 0.00002 0.00002 2.05307 R28 2.87691 0.00000 0.00000 0.00001 0.00001 2.87692 R29 2.60610 0.00002 0.00000 0.00003 0.00003 2.60613 R30 2.05258 0.00000 0.00000 0.00001 0.00001 2.05258 R31 2.86720 -0.00001 0.00000 -0.00006 -0.00006 2.86714 R32 2.66900 -0.00001 0.00000 0.00000 0.00000 2.66900 R33 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R34 2.05128 0.00000 0.00000 0.00000 0.00000 2.05128 R35 2.07542 0.00000 0.00000 0.00001 0.00001 2.07543 R36 2.06428 0.00000 0.00000 0.00001 0.00001 2.06430 R37 2.96153 0.00000 0.00000 0.00000 0.00000 2.96153 R38 2.07376 0.00000 0.00000 0.00001 0.00001 2.07377 R39 2.06045 0.00001 0.00000 0.00005 0.00005 2.06050 A1 2.20924 0.00000 0.00000 0.00003 0.00003 2.20928 A2 1.90127 0.00000 0.00000 0.00003 0.00003 1.90130 A3 2.09225 0.00000 0.00000 -0.00002 -0.00002 2.09223 A4 2.21771 0.00000 0.00000 0.00006 0.00006 2.21777 A5 1.88759 -0.00001 0.00000 -0.00005 -0.00005 1.88754 A6 2.10481 0.00000 0.00000 0.00000 0.00000 2.10481 A7 1.88651 0.00000 0.00000 0.00000 0.00000 1.88652 A8 1.87461 0.00001 0.00000 0.00005 0.00005 1.87466 A9 2.29543 0.00000 0.00000 -0.00003 -0.00003 2.29539 A10 2.11279 -0.00001 0.00000 -0.00002 -0.00002 2.11277 A11 1.86683 0.00000 0.00000 -0.00001 -0.00001 1.86682 A12 2.29112 0.00000 0.00000 0.00002 0.00002 2.29115 A13 2.12490 0.00000 0.00000 -0.00001 -0.00001 2.12488 A14 2.09931 0.00000 0.00000 0.00000 0.00000 2.09930 A15 2.10164 0.00000 0.00000 -0.00001 -0.00001 2.10163 A16 2.02356 0.00000 0.00000 0.00002 0.00002 2.02357 A17 2.09684 0.00000 0.00000 -0.00002 -0.00002 2.09683 A18 2.08964 0.00000 0.00000 0.00005 0.00005 2.08969 A19 2.03238 -0.00001 0.00000 -0.00005 -0.00005 2.03234 A20 2.07658 0.00000 0.00000 -0.00002 -0.00002 2.07655 A21 2.09376 0.00000 0.00000 0.00001 0.00001 2.09377 A22 2.08206 0.00000 0.00000 0.00003 0.00003 2.08209 A23 2.07929 0.00000 0.00000 0.00000 0.00000 2.07929 A24 2.09990 0.00000 0.00000 0.00000 0.00000 2.09990 A25 2.07945 0.00000 0.00000 0.00001 0.00001 2.07946 A26 1.85936 0.00000 0.00000 -0.00001 -0.00001 1.85935 A27 1.92536 0.00000 0.00000 0.00001 0.00001 1.92537 A28 1.96493 0.00000 0.00000 -0.00001 -0.00001 1.96493 A29 1.86418 0.00000 0.00000 -0.00001 -0.00001 1.86417 A30 1.90204 0.00000 0.00000 0.00000 0.00000 1.90204 A31 1.94310 0.00000 0.00000 0.00002 0.00002 1.94312 A32 1.97542 0.00000 0.00000 0.00001 0.00001 1.97544 A33 1.85539 0.00000 0.00000 -0.00001 -0.00001 1.85538 A34 1.94099 -0.00001 0.00000 -0.00005 -0.00005 1.94094 A35 1.89759 0.00000 0.00000 0.00000 0.00000 1.89759 A36 1.92667 0.00001 0.00000 0.00006 0.00006 1.92672 A37 1.86240 0.00000 0.00000 -0.00002 -0.00002 1.86238 D1 0.04744 0.00000 0.00000 -0.00004 -0.00004 0.04740 D2 2.78355 -0.00001 0.00000 -0.00004 -0.00004 2.78351 D3 -2.66763 0.00000 0.00000 -0.00015 -0.00015 -2.66778 D4 0.06848 -0.00001 0.00000 -0.00014 -0.00014 0.06834 D5 -0.11576 0.00001 0.00000 0.00018 0.00018 -0.11558 D6 3.05398 0.00000 0.00000 0.00014 0.00014 3.05413 D7 -2.86416 0.00000 0.00000 0.00006 0.00006 -2.86409 D8 0.30558 0.00000 0.00000 0.00003 0.00003 0.30561 D9 0.00352 0.00001 0.00000 0.00006 0.00006 0.00358 D10 3.11578 0.00000 0.00000 0.00000 0.00000 3.11578 D11 2.77076 0.00000 0.00000 0.00008 0.00008 2.77084 D12 -0.40017 0.00000 0.00000 0.00002 0.00002 -0.40014 D13 -0.07612 0.00000 0.00000 0.00005 0.00005 -0.07606 D14 3.09111 0.00000 0.00000 0.00011 0.00011 3.09122 D15 0.11598 0.00000 0.00000 -0.00014 -0.00014 0.11584 D16 -3.05049 0.00000 0.00000 -0.00011 -0.00011 -3.05060 D17 2.94247 0.00000 0.00000 -0.00002 -0.00002 2.94245 D18 0.06666 0.00000 0.00000 -0.00008 -0.00008 0.06657 D19 -0.57500 0.00000 0.00000 0.00001 0.00001 -0.57499 D20 2.83237 0.00000 0.00000 -0.00005 -0.00005 2.83232 D21 0.45424 0.00000 0.00000 0.00020 0.00020 0.45444 D22 -1.62764 0.00000 0.00000 0.00020 0.00020 -1.62744 D23 2.63490 0.00001 0.00000 0.00024 0.00024 2.63515 D24 -3.04762 0.00000 0.00000 0.00023 0.00023 -3.04739 D25 1.15369 0.00000 0.00000 0.00022 0.00022 1.15391 D26 -0.86696 0.00000 0.00000 0.00027 0.00027 -0.86668 D27 -2.96032 0.00000 0.00000 -0.00001 -0.00001 -2.96034 D28 -0.05688 0.00000 0.00000 -0.00001 -0.00001 -0.05688 D29 0.57209 0.00000 0.00000 0.00002 0.00002 0.57212 D30 -2.80765 0.00000 0.00000 0.00003 0.00003 -2.80762 D31 1.45566 0.00000 0.00000 0.00017 0.00017 1.45582 D32 -2.81049 0.00000 0.00000 0.00015 0.00015 -2.81034 D33 -0.62823 0.00000 0.00000 0.00018 0.00018 -0.62806 D34 -1.30913 0.00000 0.00000 0.00020 0.00020 -1.30893 D35 0.70790 0.00000 0.00000 0.00018 0.00018 0.70809 D36 2.89016 0.00000 0.00000 0.00021 0.00021 2.89037 D37 0.04866 0.00000 0.00000 -0.00010 -0.00010 0.04856 D38 -2.85760 0.00000 0.00000 -0.00011 -0.00011 -2.85771 D39 2.92628 0.00000 0.00000 -0.00005 -0.00005 2.92624 D40 0.02002 0.00000 0.00000 -0.00006 -0.00006 0.01997 D41 0.12091 0.00000 0.00000 -0.00027 -0.00027 0.12065 D42 2.17835 0.00000 0.00000 -0.00027 -0.00027 2.17808 D43 -2.06747 0.00000 0.00000 -0.00026 -0.00026 -2.06772 D44 -1.93799 0.00000 0.00000 -0.00025 -0.00025 -1.93825 D45 0.11944 0.00000 0.00000 -0.00026 -0.00026 0.11918 D46 2.15681 0.00000 0.00000 -0.00024 -0.00024 2.15657 D47 2.29345 0.00000 0.00000 -0.00025 -0.00025 2.29320 D48 -1.93230 0.00000 0.00000 -0.00025 -0.00025 -1.93255 D49 0.10507 0.00000 0.00000 -0.00024 -0.00024 0.10484 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000977 0.001800 YES RMS Displacement 0.000312 0.001200 YES Predicted change in Energy=-1.794414D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3841 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0761 -DE/DX = 0.0 ! ! R3 R(1,7) 1.4816 -DE/DX = 0.0 ! ! R4 R(1,10) 2.3013 -DE/DX = 0.0 ! ! R5 R(1,12) 2.7355 -DE/DX = 0.0 ! ! R6 R(1,15) 2.6594 -DE/DX = 0.0 ! ! R7 R(2,4) 1.0754 -DE/DX = 0.0 ! ! R8 R(2,6) 1.4803 -DE/DX = 0.0 ! ! R9 R(2,11) 2.3683 -DE/DX = 0.0 ! ! R10 R(2,13) 2.8276 -DE/DX = 0.0 ! ! R11 R(2,14) 2.7513 -DE/DX = 0.0 ! ! R12 R(3,6) 1.4416 -DE/DX = 0.0 ! ! R13 R(3,7) 1.4343 -DE/DX = 0.0 ! ! R14 R(3,18) 3.0205 -DE/DX = 0.0 ! ! R15 R(3,21) 2.3647 -DE/DX = 0.0 ! ! R16 R(4,11) 2.5147 -DE/DX = 0.0 ! ! R17 R(4,13) 2.8578 -DE/DX = 0.0 ! ! R18 R(5,10) 2.5842 -DE/DX = 0.0 ! ! R19 R(5,12) 2.7237 -DE/DX = 0.0 ! ! R20 R(6,8) 1.2147 -DE/DX = 0.0 ! ! R21 R(6,18) 2.4811 -DE/DX = 0.0 ! ! R22 R(7,9) 1.2142 -DE/DX = 0.0 ! ! R23 R(7,21) 2.4356 -DE/DX = 0.0 ! ! R24 R(8,18) 2.5348 -DE/DX = 0.0 ! ! R25 R(9,21) 2.9217 -DE/DX = 0.0 ! ! R26 R(10,12) 1.3827 -DE/DX = 0.0 ! ! R27 R(10,15) 1.0864 -DE/DX = 0.0 ! ! R28 R(10,19) 1.5224 -DE/DX = 0.0 ! ! R29 R(11,13) 1.3791 -DE/DX = 0.0 ! ! R30 R(11,14) 1.0862 -DE/DX = 0.0 ! ! R31 R(11,16) 1.5173 -DE/DX = 0.0 ! ! R32 R(12,13) 1.4124 -DE/DX = 0.0 ! ! R33 R(12,22) 1.0855 -DE/DX = 0.0 ! ! R34 R(13,23) 1.0855 -DE/DX = 0.0 ! ! R35 R(16,17) 1.0983 -DE/DX = 0.0 ! ! R36 R(16,18) 1.0924 -DE/DX = 0.0 ! ! R37 R(16,19) 1.5672 -DE/DX = 0.0 ! ! R38 R(19,20) 1.0974 -DE/DX = 0.0 ! ! R39 R(19,21) 1.0903 -DE/DX = 0.0 ! ! A1 A(2,1,5) 126.5804 -DE/DX = 0.0 ! ! A2 A(2,1,7) 108.9346 -DE/DX = 0.0 ! ! A3 A(5,1,7) 119.8769 -DE/DX = 0.0 ! ! A4 A(1,2,4) 127.0652 -DE/DX = 0.0 ! ! A5 A(1,2,6) 108.1512 -DE/DX = 0.0 ! ! A6 A(4,2,6) 120.5968 -DE/DX = 0.0 ! ! A7 A(6,3,7) 108.0893 -DE/DX = 0.0 ! ! A8 A(2,6,3) 107.4071 -DE/DX = 0.0 ! ! A9 A(2,6,8) 131.5182 -DE/DX = 0.0 ! ! A10 A(3,6,8) 121.0541 -DE/DX = 0.0 ! ! A11 A(1,7,3) 106.9616 -DE/DX = 0.0 ! ! A12 A(1,7,9) 131.2716 -DE/DX = 0.0 ! ! A13 A(3,7,9) 121.7476 -DE/DX = 0.0 ! ! A14 A(12,10,15) 120.2813 -DE/DX = 0.0 ! ! A15 A(12,10,19) 120.4148 -DE/DX = 0.0 ! ! A16 A(15,10,19) 115.9412 -DE/DX = 0.0 ! ! A17 A(13,11,14) 120.1402 -DE/DX = 0.0 ! ! A18 A(13,11,16) 119.7276 -DE/DX = 0.0 ! ! A19 A(14,11,16) 116.4469 -DE/DX = 0.0 ! ! A20 A(10,12,13) 118.9791 -DE/DX = 0.0 ! ! A21 A(10,12,22) 119.9637 -DE/DX = 0.0 ! ! A22 A(13,12,22) 119.2935 -DE/DX = 0.0 ! ! A23 A(11,13,12) 119.1347 -DE/DX = 0.0 ! ! A24 A(11,13,23) 120.3154 -DE/DX = 0.0 ! ! A25 A(12,13,23) 119.144 -DE/DX = 0.0 ! ! A26 A(11,16,17) 106.5336 -DE/DX = 0.0 ! ! A27 A(11,16,18) 110.3149 -DE/DX = 0.0 ! ! A28 A(11,16,19) 112.5823 -DE/DX = 0.0 ! ! A29 A(17,16,18) 106.8098 -DE/DX = 0.0 ! ! A30 A(17,16,19) 108.9789 -DE/DX = 0.0 ! ! A31 A(18,16,19) 111.3314 -DE/DX = 0.0 ! ! A32 A(10,19,16) 113.1834 -DE/DX = 0.0 ! ! A33 A(10,19,20) 106.3058 -DE/DX = 0.0 ! ! A34 A(10,19,21) 111.2104 -DE/DX = 0.0 ! ! A35 A(16,19,20) 108.7242 -DE/DX = 0.0 ! ! A36 A(16,19,21) 110.39 -DE/DX = 0.0 ! ! A37 A(20,19,21) 106.7076 -DE/DX = 0.0 ! ! D1 D(5,1,2,4) 2.7181 -DE/DX = 0.0 ! ! D2 D(5,1,2,6) 159.4854 -DE/DX = 0.0 ! ! D3 D(7,1,2,4) -152.8437 -DE/DX = 0.0 ! ! D4 D(7,1,2,6) 3.9237 -DE/DX = 0.0 ! ! D5 D(2,1,7,3) -6.6325 -DE/DX = 0.0 ! ! D6 D(2,1,7,9) 174.9802 -DE/DX = 0.0 ! ! D7 D(5,1,7,3) -164.1042 -DE/DX = 0.0 ! ! D8 D(5,1,7,9) 17.5086 -DE/DX = 0.0 ! ! D9 D(1,2,6,3) 0.2019 -DE/DX = 0.0 ! ! D10 D(1,2,6,8) 178.5213 -DE/DX = 0.0 ! ! D11 D(4,2,6,3) 158.7526 -DE/DX = 0.0 ! ! D12 D(4,2,6,8) -22.928 -DE/DX = 0.0 ! ! D13 D(7,3,6,2) -4.3611 -DE/DX = 0.0 ! ! D14 D(7,3,6,8) 177.1077 -DE/DX = 0.0 ! ! D15 D(6,3,7,1) 6.6452 -DE/DX = 0.0 ! ! D16 D(6,3,7,9) -174.7802 -DE/DX = 0.0 ! ! D17 D(15,10,12,13) 168.5912 -DE/DX = 0.0 ! ! D18 D(15,10,12,22) 3.8191 -DE/DX = 0.0 ! ! D19 D(19,10,12,13) -32.9451 -DE/DX = 0.0 ! ! D20 D(19,10,12,22) 162.2828 -DE/DX = 0.0 ! ! D21 D(12,10,19,16) 26.0262 -DE/DX = 0.0 ! ! D22 D(12,10,19,20) -93.2569 -DE/DX = 0.0 ! ! D23 D(12,10,19,21) 150.9688 -DE/DX = 0.0 ! ! D24 D(15,10,19,16) -174.6155 -DE/DX = 0.0 ! ! D25 D(15,10,19,20) 66.1013 -DE/DX = 0.0 ! ! D26 D(15,10,19,21) -49.6729 -DE/DX = 0.0 ! ! D27 D(14,11,13,12) -169.614 -DE/DX = 0.0 ! ! D28 D(14,11,13,23) -3.2589 -DE/DX = 0.0 ! ! D29 D(16,11,13,12) 32.7786 -DE/DX = 0.0 ! ! D30 D(16,11,13,23) -160.8664 -DE/DX = 0.0 ! ! D31 D(13,11,16,17) 83.403 -DE/DX = 0.0 ! ! D32 D(13,11,16,18) -161.0295 -DE/DX = 0.0 ! ! D33 D(13,11,16,19) -35.9952 -DE/DX = 0.0 ! ! D34 D(14,11,16,17) -75.0076 -DE/DX = 0.0 ! ! D35 D(14,11,16,18) 40.5599 -DE/DX = 0.0 ! ! D36 D(14,11,16,19) 165.5942 -DE/DX = 0.0 ! ! D37 D(10,12,13,11) 2.7882 -DE/DX = 0.0 ! ! D38 D(10,12,13,23) -163.7282 -DE/DX = 0.0 ! ! D39 D(22,12,13,11) 167.6637 -DE/DX = 0.0 ! ! D40 D(22,12,13,23) 1.1473 -DE/DX = 0.0 ! ! D41 D(11,16,19,10) 6.9279 -DE/DX = 0.0 ! ! D42 D(11,16,19,20) 124.8101 -DE/DX = 0.0 ! ! D43 D(11,16,19,21) -118.457 -DE/DX = 0.0 ! ! D44 D(17,16,19,10) -111.0389 -DE/DX = 0.0 ! ! D45 D(17,16,19,20) 6.8433 -DE/DX = 0.0 ! ! D46 D(17,16,19,21) 123.5762 -DE/DX = 0.0 ! ! D47 D(18,16,19,10) 131.405 -DE/DX = 0.0 ! ! D48 D(18,16,19,20) -110.7128 -DE/DX = 0.0 ! ! 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THOSE WHO TRY TO PASS CHEMISTRY OFF AS A NEW SCIENCE SHOW HOW LITTLE KNOWLEDGE THEY HAVE OF THE CHARACTER AND LITERATURE OF THE ANCIENTS. -- NICOLAS LEFEVRE "COURS DE CHYMIE" J.-N.LELOUP, PARIS, 1751 Job cpu time: 0 days 0 hours 9 minutes 54.0 seconds. File lengths (MBytes): RWF= 73 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian DV at Tue Feb 16 17:54:16 2010.