Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/200528/Gau-16404.inp" -scrdir="/scratch/webmo-13362/200528/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 16405. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 16-Jan-2018 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------ #N MP2/6-31G(d) OPT FREQ Geom=Connectivity ------------------------------------------ 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 6/7=2,8=2,9=2,10=2/1; 7/12=2/1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 7/12=2/1,2,3,16; 1/18=20,19=15/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; ---------------------- cis Benzylideneacetone ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 C 8 B8 7 A7 6 D6 0 C 5 B9 6 A8 7 D7 0 H 10 B10 5 A9 6 D8 0 H 9 B11 10 A10 5 D9 0 H 8 B12 7 A11 6 D10 0 H 7 B13 8 A12 9 D11 0 H 6 B14 7 A13 8 D12 0 H 4 B15 5 A14 6 D13 0 H 3 B16 4 A15 5 D14 0 O 2 B17 3 A16 4 D15 0 H 1 B18 2 A17 3 D16 0 H 1 B19 2 A18 3 D17 0 H 1 B20 2 A19 3 D18 0 Variables: B1 1.52029 B2 1.48201 B3 1.36076 B4 1.46585 B5 1.41261 B6 1.39267 B7 1.39664 B8 1.39852 B9 1.40867 B10 1.08372 B11 1.0879 B12 1.08803 B13 1.08849 B14 1.0891 B15 1.09302 B16 1.08977 B17 1.23496 B18 1.09138 B19 1.09648 B20 1.09778 A1 114.44772 A2 132.70986 A3 135.94093 A4 115.66586 A5 121.33472 A6 119.81508 A7 119.43093 A8 118.30259 A9 119.34312 A10 119.05507 A11 120.2016 A12 120.29909 A13 119.37069 A14 111.49568 A15 114.30174 A16 125.44559 A17 109.30162 A18 110.35815 A19 110.42391 D1 175.118 D2 0.12882 D3 -175.58701 D4 -179.86073 D5 0.22689 D6 -0.19009 D7 -0.23878 D8 -179.58404 D9 -179.90692 D10 -179.93737 D11 -179.89403 D12 -179.6298 D13 3.7174 D14 179.08476 D15 -5.11689 D16 -179.62721 D17 -59.06961 D18 59.69474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5203 estimate D2E/DX2 ! ! R2 R(1,19) 1.0914 estimate D2E/DX2 ! ! R3 R(1,20) 1.0965 estimate D2E/DX2 ! ! R4 R(1,21) 1.0978 estimate D2E/DX2 ! ! R5 R(2,3) 1.482 estimate D2E/DX2 ! ! R6 R(2,18) 1.235 estimate D2E/DX2 ! ! R7 R(3,4) 1.3608 estimate D2E/DX2 ! ! R8 R(3,17) 1.0898 estimate D2E/DX2 ! ! R9 R(4,5) 1.4658 estimate D2E/DX2 ! ! R10 R(4,16) 1.093 estimate D2E/DX2 ! ! R11 R(5,6) 1.4126 estimate D2E/DX2 ! ! R12 R(5,10) 1.4087 estimate D2E/DX2 ! ! R13 R(6,7) 1.3927 estimate D2E/DX2 ! ! R14 R(6,15) 1.0891 estimate D2E/DX2 ! ! R15 R(7,8) 1.3966 estimate D2E/DX2 ! ! R16 R(7,14) 1.0885 estimate D2E/DX2 ! ! R17 R(8,9) 1.3985 estimate D2E/DX2 ! ! R18 R(8,13) 1.088 estimate D2E/DX2 ! ! R19 R(9,10) 1.3945 estimate D2E/DX2 ! ! R20 R(9,12) 1.0879 estimate D2E/DX2 ! ! R21 R(10,11) 1.0837 estimate D2E/DX2 ! ! A1 A(2,1,19) 109.3016 estimate D2E/DX2 ! ! A2 A(2,1,20) 110.3582 estimate D2E/DX2 ! ! A3 A(2,1,21) 110.4239 estimate D2E/DX2 ! ! A4 A(19,1,20) 109.5643 estimate D2E/DX2 ! ! A5 A(19,1,21) 109.6283 estimate D2E/DX2 ! ! A6 A(20,1,21) 107.5411 estimate D2E/DX2 ! ! A7 A(1,2,3) 114.4477 estimate D2E/DX2 ! ! A8 A(1,2,18) 120.1063 estimate D2E/DX2 ! ! A9 A(3,2,18) 125.4456 estimate D2E/DX2 ! ! A10 A(2,3,4) 132.7099 estimate D2E/DX2 ! ! A11 A(2,3,17) 112.9815 estimate D2E/DX2 ! ! A12 A(4,3,17) 114.3017 estimate D2E/DX2 ! ! A13 A(3,4,5) 135.9409 estimate D2E/DX2 ! ! A14 A(3,4,16) 112.5604 estimate D2E/DX2 ! ! A15 A(5,4,16) 111.4957 estimate D2E/DX2 ! ! A16 A(4,5,6) 115.6659 estimate D2E/DX2 ! ! A17 A(4,5,10) 126.0303 estimate D2E/DX2 ! ! A18 A(6,5,10) 118.3026 estimate D2E/DX2 ! ! A19 A(5,6,7) 121.3347 estimate D2E/DX2 ! ! A20 A(5,6,15) 119.2944 estimate D2E/DX2 ! ! A21 A(7,6,15) 119.3707 estimate D2E/DX2 ! ! A22 A(6,7,8) 119.8151 estimate D2E/DX2 ! ! A23 A(6,7,14) 119.8852 estimate D2E/DX2 ! ! A24 A(8,7,14) 120.2991 estimate D2E/DX2 ! ! A25 A(7,8,9) 119.4309 estimate D2E/DX2 ! ! A26 A(7,8,13) 120.2016 estimate D2E/DX2 ! ! A27 A(9,8,13) 120.367 estimate D2E/DX2 ! ! A28 A(8,9,10) 121.0993 estimate D2E/DX2 ! ! A29 A(8,9,12) 119.845 estimate D2E/DX2 ! ! A30 A(10,9,12) 119.0551 estimate D2E/DX2 ! ! A31 A(5,10,9) 120.0167 estimate D2E/DX2 ! ! A32 A(5,10,11) 119.3431 estimate D2E/DX2 ! ! A33 A(9,10,11) 120.6398 estimate D2E/DX2 ! ! D1 D(19,1,2,3) -179.6272 estimate D2E/DX2 ! ! D2 D(19,1,2,18) 0.594 estimate D2E/DX2 ! ! D3 D(20,1,2,3) -59.0696 estimate D2E/DX2 ! ! D4 D(20,1,2,18) 121.1516 estimate D2E/DX2 ! ! D5 D(21,1,2,3) 59.6947 estimate D2E/DX2 ! ! D6 D(21,1,2,18) -120.0841 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 175.118 estimate D2E/DX2 ! ! D8 D(1,2,3,17) -3.8484 estimate D2E/DX2 ! ! D9 D(18,2,3,4) -5.1169 estimate D2E/DX2 ! ! D10 D(18,2,3,17) 175.9167 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 0.1288 estimate D2E/DX2 ! ! D12 D(2,3,4,16) -179.1703 estimate D2E/DX2 ! ! D13 D(17,3,4,5) 179.0848 estimate D2E/DX2 ! ! D14 D(17,3,4,16) -0.2144 estimate D2E/DX2 ! ! D15 D(3,4,5,6) -175.587 estimate D2E/DX2 ! ! D16 D(3,4,5,10) 4.8246 estimate D2E/DX2 ! ! D17 D(16,4,5,6) 3.7174 estimate D2E/DX2 ! ! D18 D(16,4,5,10) -175.871 estimate D2E/DX2 ! ! D19 D(4,5,6,7) -179.8607 estimate D2E/DX2 ! ! D20 D(4,5,6,15) -0.0039 estimate D2E/DX2 ! ! D21 D(10,5,6,7) -0.2388 estimate D2E/DX2 ! ! D22 D(10,5,6,15) 179.618 estimate D2E/DX2 ! ! D23 D(4,5,10,9) 179.7968 estimate D2E/DX2 ! ! D24 D(4,5,10,11) -0.0054 estimate D2E/DX2 ! ! D25 D(6,5,10,9) 0.2182 estimate D2E/DX2 ! ! D26 D(6,5,10,11) -179.584 estimate D2E/DX2 ! ! D27 D(5,6,7,8) 0.2269 estimate D2E/DX2 ! ! D28 D(5,6,7,14) 179.9321 estimate D2E/DX2 ! ! D29 D(15,6,7,8) -179.6298 estimate D2E/DX2 ! ! D30 D(15,6,7,14) 0.0754 estimate D2E/DX2 ! ! D31 D(6,7,8,9) -0.1901 estimate D2E/DX2 ! ! D32 D(6,7,8,13) -179.9374 estimate D2E/DX2 ! ! D33 D(14,7,8,9) -179.894 estimate D2E/DX2 ! ! D34 D(14,7,8,13) 0.3587 estimate D2E/DX2 ! ! D35 D(7,8,9,10) 0.175 estimate D2E/DX2 ! ! D36 D(7,8,9,12) 179.8881 estimate D2E/DX2 ! ! D37 D(13,8,9,10) 179.9218 estimate D2E/DX2 ! ! D38 D(13,8,9,12) -0.365 estimate D2E/DX2 ! ! D39 D(8,9,10,5) -0.1916 estimate D2E/DX2 ! ! D40 D(8,9,10,11) 179.608 estimate D2E/DX2 ! ! D41 D(12,9,10,5) -179.9069 estimate D2E/DX2 ! ! D42 D(12,9,10,11) -0.1073 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 106 maximum allowed number of steps= 126. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.520286 3 6 0 1.349131 0.000000 2.133634 4 6 0 1.777047 0.085094 3.422553 5 6 0 1.141258 0.207525 4.737652 6 6 0 2.022192 0.360841 5.831236 7 6 0 1.545058 0.484762 7.133736 8 6 0 0.169843 0.453458 7.375428 9 6 0 -0.713305 0.301506 6.301730 10 6 0 -0.243443 0.177152 4.994621 11 1 0 -0.934238 0.053408 4.168819 12 1 0 -1.785743 0.274411 6.482485 13 1 0 -0.209846 0.550728 8.390412 14 1 0 2.245188 0.600702 7.959080 15 1 0 3.096220 0.380134 5.651705 16 1 0 2.866838 0.067620 3.504618 17 1 0 2.150744 -0.067337 1.398467 18 8 0 -1.068348 -0.004125 2.139747 19 1 0 -1.030016 0.006702 -0.360747 20 1 0 0.528385 0.881805 -0.381453 21 1 0 0.519123 -0.888185 -0.383084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520286 0.000000 3 C 2.524391 1.482009 0.000000 4 C 3.857332 2.604565 1.360759 0.000000 5 C 4.877590 3.420085 2.620532 1.465845 0.000000 6 C 6.182458 4.775328 3.775642 2.436778 1.412613 7 C 7.315216 5.842347 5.027365 3.739844 2.445635 8 C 7.391306 5.875131 5.391915 4.282991 2.821700 9 C 6.349134 4.843750 4.660211 3.812918 2.427874 10 C 5.003687 3.487356 3.279164 2.561689 1.408670 11 H 4.272552 2.808982 3.059183 2.812291 2.157546 12 H 6.729546 5.280871 5.367983 4.700265 3.408262 13 H 8.411085 6.895358 6.471551 5.370678 3.909722 14 H 8.291481 6.845420 5.924489 4.589671 3.427950 15 H 6.455451 5.176843 3.946345 2.606988 2.164985 16 H 4.528320 3.487249 2.046363 1.093017 2.125459 17 H 2.566309 2.155243 1.089765 2.063931 3.499253 18 O 2.391632 1.234956 2.417491 3.122471 3.417056 19 H 1.091383 2.144589 3.447075 4.711593 5.545127 20 H 1.096484 2.161800 2.788704 4.082201 5.199568 21 H 1.097777 2.163602 2.794934 4.124623 5.273478 6 7 8 9 10 6 C 0.000000 7 C 1.392666 0.000000 8 C 2.413359 1.396642 0.000000 9 C 2.776297 2.413714 1.398523 0.000000 10 C 2.422141 2.805204 2.432158 1.394549 0.000000 11 H 3.405675 3.888921 3.414876 2.158627 1.083724 12 H 3.864190 3.400383 2.157249 1.087902 2.145201 13 H 3.401093 2.159461 1.088034 2.162909 3.416443 14 H 2.152900 1.088493 2.160876 3.404263 3.893674 15 H 1.089100 2.147898 3.397098 3.865383 3.409737 16 H 2.492500 3.884792 4.733479 4.549281 3.450500 17 H 4.455256 5.793529 6.318169 5.690413 4.327150 18 O 4.828223 5.657634 5.399524 4.188265 2.977186 19 H 6.912456 7.938943 7.841406 6.676512 5.415507 20 H 6.410957 7.594032 7.776968 6.822277 5.476716 21 H 6.514373 7.709741 7.881402 6.900795 5.534993 11 12 13 14 15 11 H 0.000000 12 H 2.475268 0.000000 13 H 4.312066 2.489977 0.000000 14 H 4.977384 4.305253 2.493138 0.000000 15 H 4.307004 4.953275 4.296474 2.469186 0.000000 16 H 3.858697 5.527836 5.793994 4.529112 2.181803 17 H 4.148077 6.438941 7.405517 6.595213 4.379976 18 O 2.034313 4.410398 6.333696 6.723836 5.461239 19 H 4.530819 6.890037 8.806328 8.960988 7.301702 20 H 4.850823 7.268959 8.809098 8.520030 6.576051 21 H 4.870182 7.334853 8.920543 8.647992 6.683468 16 17 18 19 20 16 H 0.000000 17 H 2.228649 0.000000 18 O 4.165779 3.303944 0.000000 19 H 5.489101 3.635595 2.500811 0.000000 20 H 4.607907 2.588635 3.113017 1.787414 0.000000 21 H 4.641073 2.551451 3.109067 1.789176 1.770015 21 21 H 0.000000 Stoichiometry C10H10O Framework group C1[X(C10H10O)] Deg. of freedom 57 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 -4.065419 -0.072533 0.106120 2 6 0 -2.558500 -0.243657 0.000383 3 6 0 -1.799772 1.027823 -0.063032 4 6 0 -0.468337 1.308561 -0.074383 5 6 0 0.772820 0.529718 -0.033947 6 6 0 1.966098 1.283080 0.029367 7 6 0 3.212602 0.663308 0.069725 8 6 0 3.296265 -0.730568 0.042848 9 6 0 2.122547 -1.488358 -0.020455 10 6 0 0.870631 -0.875295 -0.060812 11 1 0 -0.033876 -1.469653 -0.116178 12 1 0 2.179943 -2.574499 -0.043554 13 1 0 4.266783 -1.221353 0.075119 14 1 0 4.117145 1.266934 0.117195 15 1 0 1.909540 2.370605 0.044574 16 1 0 -0.266442 2.382029 -0.114286 17 1 0 -2.443662 1.906566 -0.091399 18 8 0 -2.064171 -1.374944 -0.030378 19 1 0 -4.537629 -1.055318 0.153741 20 1 0 -4.322003 0.502009 1.004086 21 1 0 -4.450038 0.479755 -0.761152 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0543923 0.5815203 0.4905040 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 348 primitive gaussians, 185 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 535.7400215037 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 185 RedAO= T EigKep= 4.53D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -459.347372365 A.U. after 16 cycles NFock= 16 Conv=0.48D-08 -V/T= 2.0024 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 12 185 NBasis= 185 NAE= 39 NBE= 39 NFC= 11 NFV= 0 NROrb= 174 NOA= 28 NOB= 28 NVA= 146 NVB= 146 **** Warning!!: The largest alpha MO coefficient is 0.10634829D+02 Disk-based method using ON**2 memory for 28 occupieds at a time. Estimated scratch disk usage= 308359874 words. Actual scratch disk usage= 285957826 words. GetIJB would need an additional 47603992 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 12 to 39 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7016025800D-01 E2= -0.1913104456D+00 alpha-beta T2 = 0.3749622503D+00 E2= -0.1059975208D+01 beta-beta T2 = 0.7016025800D-01 E2= -0.1913104456D+00 ANorm= 0.1230968223D+01 E2 = -0.1442596099D+01 EUMP2 = -0.46078996846370D+03 IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.44D-03 Max=8.64D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.51D-03 Max=3.47D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=6.02D-04 Max=1.21D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.05D-04 Max=1.05D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.86D-05 Max=1.88D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.71D-05 Max=1.15D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.45D-05 Max=4.94D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=5.16D-06 Max=2.05D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.07D-06 Max=5.03D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=6.65D-07 Max=2.14D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.90D-07 Max=4.03D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.38D-08 Max=9.37D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.30D-08 Max=1.90D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=3.92D-09 Max=4.57D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.00D-09 Max=1.97D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=2.84D-10 Max=7.63D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=1.40D-10 Max=5.15D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=5.13D-11 Max=1.17D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=1.39D-11 Max=2.31D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 18 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.54742 -11.33663 -11.27384 -11.24818 -11.24526 Alpha occ. eigenvalues -- -11.24333 -11.23996 -11.23714 -11.23328 -11.23277 Alpha occ. eigenvalues -- -11.23081 -1.36774 -1.15485 -1.08158 -1.02689 Alpha occ. eigenvalues -- -1.01187 -0.98301 -0.87379 -0.82429 -0.80343 Alpha occ. eigenvalues -- -0.72197 -0.69401 -0.66137 -0.64329 -0.62488 Alpha occ. eigenvalues -- -0.60471 -0.59611 -0.58344 -0.57474 -0.55057 Alpha occ. eigenvalues -- -0.53629 -0.51244 -0.49889 -0.49230 -0.48406 Alpha occ. eigenvalues -- -0.40748 -0.40614 -0.33218 -0.30859 Alpha virt. eigenvalues -- 0.06550 0.14529 0.16641 0.22347 0.24741 Alpha virt. eigenvalues -- 0.25367 0.26032 0.29810 0.30461 0.31498 Alpha virt. eigenvalues -- 0.32503 0.34375 0.36425 0.38281 0.38711 Alpha virt. eigenvalues -- 0.39866 0.43675 0.46677 0.47048 0.49303 Alpha virt. eigenvalues -- 0.50998 0.56204 0.58062 0.62419 0.66603 Alpha virt. eigenvalues -- 0.73308 0.74603 0.74780 0.75646 0.77009 Alpha virt. eigenvalues -- 0.78056 0.78336 0.80090 0.82024 0.82476 Alpha virt. eigenvalues -- 0.83242 0.83866 0.84078 0.84775 0.85478 Alpha virt. eigenvalues -- 0.88068 0.88586 0.91989 0.92880 0.95091 Alpha virt. eigenvalues -- 0.96547 0.98946 1.01785 1.07572 1.10099 Alpha virt. eigenvalues -- 1.10488 1.10967 1.12370 1.12854 1.13350 Alpha virt. eigenvalues -- 1.16108 1.16646 1.18494 1.20113 1.20220 Alpha virt. eigenvalues -- 1.21728 1.22476 1.24733 1.28169 1.30432 Alpha virt. eigenvalues -- 1.32079 1.33257 1.35925 1.38676 1.41864 Alpha virt. eigenvalues -- 1.42353 1.50615 1.51970 1.53122 1.59236 Alpha virt. eigenvalues -- 1.62764 1.64993 1.66013 1.68752 1.70799 Alpha virt. eigenvalues -- 1.72250 1.74364 1.75049 1.76971 1.78983 Alpha virt. eigenvalues -- 1.80253 1.83199 1.96930 2.00722 2.05817 Alpha virt. eigenvalues -- 2.09137 2.11447 2.12213 2.16279 2.17678 Alpha virt. eigenvalues -- 2.20146 2.20921 2.23340 2.26010 2.26448 Alpha virt. eigenvalues -- 2.30395 2.31597 2.33678 2.38226 2.42124 Alpha virt. eigenvalues -- 2.44406 2.46173 2.46270 2.47875 2.48404 Alpha virt. eigenvalues -- 2.54323 2.58320 2.62421 2.62997 2.63915 Alpha virt. eigenvalues -- 2.68868 2.71966 2.76500 2.82111 2.88522 Alpha virt. eigenvalues -- 2.89531 2.92390 2.97578 3.02725 3.03780 Alpha virt. eigenvalues -- 3.07862 3.10232 3.10857 3.12817 3.26447 Alpha virt. eigenvalues -- 3.28317 3.36842 3.45150 3.64504 3.79381 Alpha virt. eigenvalues -- 4.41378 4.50025 4.51929 4.54405 4.60044 Alpha virt. eigenvalues -- 4.66160 4.70935 4.75713 4.85063 4.98672 Alpha virt. eigenvalues -- 5.16900 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.273942 0.356709 -0.118608 0.002536 -0.000145 -0.000001 2 C 0.356709 4.355466 0.338019 -0.032807 -0.001079 0.000002 3 C -0.118608 0.338019 5.273543 0.605266 -0.034580 0.003198 4 C 0.002536 -0.032807 0.605266 4.860936 0.392662 -0.040994 5 C -0.000145 -0.001079 -0.034580 0.392662 4.764791 0.537604 6 C -0.000001 0.000002 0.003198 -0.040994 0.537604 4.943361 7 C 0.000000 0.000002 -0.000133 0.003478 -0.041325 0.545216 8 C 0.000000 0.000000 0.000016 -0.000010 -0.025150 -0.045960 9 C 0.000002 -0.000026 -0.000156 0.004275 -0.041305 -0.037335 10 C -0.000026 0.001417 -0.006846 -0.037744 0.565840 -0.043086 11 H 0.000328 -0.002915 0.000181 -0.000684 -0.020308 0.002508 12 H 0.000000 0.000001 0.000000 -0.000103 0.001473 0.000332 13 H 0.000000 0.000000 0.000000 0.000003 0.000195 0.002470 14 H 0.000000 0.000000 0.000001 -0.000093 0.001672 -0.028878 15 H 0.000000 0.000003 0.000203 -0.001577 -0.036884 0.378511 16 H -0.000112 0.002099 -0.036234 0.391060 -0.049824 -0.000557 17 H 0.001705 -0.034730 0.380111 -0.031261 0.001868 -0.000125 18 O -0.069228 0.555048 -0.079852 0.001791 -0.003043 -0.000012 19 H 0.383558 -0.034995 0.005379 -0.000012 0.000002 0.000000 20 H 0.373792 -0.029610 0.001920 -0.000252 0.000006 0.000000 21 H 0.374004 -0.029780 0.001980 -0.000136 0.000003 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000002 -0.000026 0.000328 0.000000 2 C 0.000002 0.000000 -0.000026 0.001417 -0.002915 0.000001 3 C -0.000133 0.000016 -0.000156 -0.006846 0.000181 0.000000 4 C 0.003478 -0.000010 0.004275 -0.037744 -0.000684 -0.000103 5 C -0.041325 -0.025150 -0.041305 0.565840 -0.020308 0.001473 6 C 0.545216 -0.045960 -0.037335 -0.043086 0.002508 0.000332 7 C 4.905512 0.547275 -0.042726 -0.033259 0.000001 0.002348 8 C 0.547275 4.885522 0.540915 -0.043485 0.001835 -0.030495 9 C -0.042726 0.540915 4.941672 0.519662 -0.024717 0.382297 10 C -0.033259 -0.043485 0.519662 4.972799 0.354862 -0.027352 11 H 0.000001 0.001835 -0.024717 0.354862 0.357274 -0.000440 12 H 0.002348 -0.030495 0.382297 -0.027352 -0.000440 0.465279 13 H -0.029929 0.380985 -0.028894 0.002184 -0.000072 -0.001291 14 H 0.381704 -0.028931 0.002371 0.000163 0.000007 -0.000104 15 H -0.027881 0.002380 0.000096 0.002601 -0.000089 0.000010 16 H 0.000379 -0.000003 -0.000099 0.002302 -0.000021 0.000002 17 H 0.000002 0.000000 0.000003 0.000074 -0.000035 0.000000 18 O 0.000000 -0.000004 0.000722 -0.015101 0.018489 -0.000001 19 H 0.000000 0.000000 0.000000 -0.000001 -0.000002 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 -0.000007 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 -0.000009 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 -0.000112 0.001705 -0.069228 2 C 0.000000 0.000000 0.000003 0.002099 -0.034730 0.555048 3 C 0.000000 0.000001 0.000203 -0.036234 0.380111 -0.079852 4 C 0.000003 -0.000093 -0.001577 0.391060 -0.031261 0.001791 5 C 0.000195 0.001672 -0.036884 -0.049824 0.001868 -0.003043 6 C 0.002470 -0.028878 0.378511 -0.000557 -0.000125 -0.000012 7 C -0.029929 0.381704 -0.027881 0.000379 0.000002 0.000000 8 C 0.380985 -0.028931 0.002380 -0.000003 0.000000 -0.000004 9 C -0.028894 0.002371 0.000096 -0.000099 0.000003 0.000722 10 C 0.002184 0.000163 0.002601 0.002302 0.000074 -0.015101 11 H -0.000072 0.000007 -0.000089 -0.000021 -0.000035 0.018489 12 H -0.001291 -0.000104 0.000010 0.000002 0.000000 -0.000001 13 H 0.468006 -0.001304 -0.000104 0.000000 0.000000 0.000000 14 H -0.001304 0.470849 -0.001462 -0.000014 0.000000 0.000000 15 H -0.000104 -0.001462 0.474512 0.004240 -0.000023 0.000000 16 H 0.000000 -0.000014 0.004240 0.489825 -0.004778 -0.000002 17 H 0.000000 0.000000 -0.000023 -0.004778 0.495533 0.002350 18 O 0.000000 0.000000 0.000000 -0.000002 0.002350 8.169308 19 H 0.000000 0.000000 0.000000 0.000001 0.000019 0.003868 20 H 0.000000 0.000000 0.000000 -0.000004 -0.000212 0.001218 21 H 0.000000 0.000000 0.000000 -0.000002 -0.000240 0.001109 19 20 21 1 C 0.383558 0.373792 0.374004 2 C -0.034995 -0.029610 -0.029780 3 C 0.005379 0.001920 0.001980 4 C -0.000012 -0.000252 -0.000136 5 C 0.000002 0.000006 0.000003 6 C 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 10 C -0.000001 0.000000 0.000000 11 H -0.000002 -0.000007 -0.000009 12 H 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 16 H 0.000001 -0.000004 -0.000002 17 H 0.000019 -0.000212 -0.000240 18 O 0.003868 0.001218 0.001109 19 H 0.469838 -0.018804 -0.018746 20 H -0.018804 0.510153 -0.025311 21 H -0.018746 -0.025311 0.510999 Mulliken charges: 1 1 C -0.578456 2 C 0.557178 3 C -0.333408 4 C -0.116333 5 C -0.012473 6 C -0.216253 7 C -0.210662 8 C -0.184890 9 C -0.216756 10 C -0.215005 11 H 0.313816 12 H 0.208044 13 H 0.207751 14 H 0.204019 15 H 0.205463 16 H 0.201742 17 H 0.189741 18 O -0.586659 19 H 0.209897 20 H 0.187112 21 H 0.186130 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.004684 2 C 0.557178 3 C -0.143667 4 C 0.085409 5 C -0.012473 6 C -0.010790 7 C -0.006643 8 C 0.022861 9 C -0.008712 10 C 0.098812 18 O -0.586659 Electronic spatial extent (au): = 2225.8147 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1039 Y= 2.6825 Z= 0.0810 Tot= 2.6857 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.2687 YY= -61.9585 ZZ= -69.0874 XY= -5.4057 XZ= 0.0475 YZ= -0.0444 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.8362 YY= -0.8537 ZZ= -7.9825 XY= -5.4057 XZ= 0.0475 YZ= -0.0444 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.0866 YYY= 4.2870 ZZZ= 0.2511 XYY= 12.3104 XXY= 6.4350 XXZ= 2.2013 XZZ= -12.7145 YZZ= -2.7477 YYZ= -0.3416 XYZ= 0.6785 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2175.5021 YYYY= -478.9612 ZZZZ= -79.8138 XXXY= -13.7057 XXXZ= 5.6198 YYYX= -8.4366 YYYZ= -0.0737 ZZZX= -1.3920 ZZZY= 0.5636 XXYY= -475.3975 XXZZ= -441.4812 YYZZ= -107.3370 XXYZ= -0.6009 YYXZ= 0.4091 ZZXY= 4.5488 N-N= 5.357400215037D+02 E-N=-2.143571094426D+03 KE= 4.582553294938D+02 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 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 0.000776283 -0.000239179 0.000687264 2 6 -0.000196911 -0.000224530 -0.000675952 3 6 -0.000615348 -0.000057383 -0.000860462 4 6 0.000316411 -0.000028432 0.000399573 5 6 0.000461123 0.000184483 0.000492861 6 6 -0.000508680 -0.000379950 -0.000328431 7 6 -0.000011568 -0.000145709 -0.000284742 8 6 -0.000549760 0.000385226 -0.000699576 9 6 0.000634689 -0.000081640 0.000468736 10 6 -0.000202433 -0.000219644 0.000092212 11 1 0.000647635 0.000275805 0.000745718 12 1 0.000207840 0.000017690 0.000101456 13 1 -0.000041834 -0.000179325 -0.000361199 14 1 -0.000456153 -0.000031471 -0.000601068 15 1 -0.000113640 0.000148866 -0.000154227 16 1 -0.000491108 0.000070310 0.000012925 17 1 -0.000215990 0.000000871 0.000072473 18 8 0.000777086 0.000046739 -0.000722285 19 1 0.000542101 -0.000150492 0.000602541 20 1 -0.000228896 -0.000954364 0.000300916 21 1 -0.000730848 0.001562126 0.000711269 ------------------------------------------------------------------- Cartesian Forces: Max 0.001562126 RMS 0.000477588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002301990 RMS 0.000482410 Search for a local minimum. Step number 1 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00498 0.00715 0.01004 0.01218 0.01730 Eigenvalues --- 0.01814 0.01918 0.01973 0.02048 0.02069 Eigenvalues --- 0.02113 0.02120 0.02136 0.02142 0.02161 Eigenvalues --- 0.02608 0.07263 0.07289 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.22000 0.22000 0.23468 0.24999 0.25000 Eigenvalues --- 0.25000 0.30339 0.33929 0.34074 0.34341 Eigenvalues --- 0.34466 0.34653 0.34840 0.34917 0.34987 Eigenvalues --- 0.35041 0.35056 0.35548 0.36242 0.40854 Eigenvalues --- 0.41567 0.44578 0.45236 0.46183 0.46716 Eigenvalues --- 0.52794 0.89052 RFO step: Lambda=-7.39538305D-05 EMin= 4.97604135D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00819616 RMS(Int)= 0.00001950 Iteration 2 RMS(Cart)= 0.00003750 RMS(Int)= 0.00000317 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000317 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87292 -0.00230 0.00000 -0.00759 -0.00759 2.86534 R2 2.06241 -0.00071 0.00000 -0.00205 -0.00205 2.06036 R3 2.07205 -0.00098 0.00000 -0.00288 -0.00288 2.06917 R4 2.07450 -0.00186 0.00000 -0.00547 -0.00547 2.06902 R5 2.80059 -0.00123 0.00000 -0.00358 -0.00358 2.79701 R6 2.33373 -0.00103 0.00000 -0.00116 -0.00116 2.33257 R7 2.57146 -0.00014 0.00000 -0.00027 -0.00027 2.57119 R8 2.05936 -0.00021 0.00000 -0.00060 -0.00060 2.05876 R9 2.77005 -0.00051 0.00000 -0.00139 -0.00139 2.76865 R10 2.06550 -0.00049 0.00000 -0.00142 -0.00142 2.06408 R11 2.66945 -0.00143 0.00000 -0.00326 -0.00326 2.66619 R12 2.66200 -0.00034 0.00000 -0.00077 -0.00077 2.66123 R13 2.63176 -0.00061 0.00000 -0.00129 -0.00129 2.63047 R14 2.05810 -0.00008 0.00000 -0.00024 -0.00024 2.05786 R15 2.63927 -0.00028 0.00000 -0.00062 -0.00062 2.63865 R16 2.05695 -0.00075 0.00000 -0.00215 -0.00215 2.05480 R17 2.64283 -0.00152 0.00000 -0.00333 -0.00333 2.63949 R18 2.05609 -0.00034 0.00000 -0.00097 -0.00097 2.05512 R19 2.63532 -0.00061 0.00000 -0.00132 -0.00132 2.63400 R20 2.05584 -0.00019 0.00000 -0.00054 -0.00054 2.05530 R21 2.04794 -0.00101 0.00000 -0.00285 -0.00285 2.04509 A1 1.90767 -0.00051 0.00000 -0.00295 -0.00295 1.90473 A2 1.92611 0.00019 0.00000 0.00142 0.00142 1.92753 A3 1.92726 -0.00009 0.00000 -0.00105 -0.00105 1.92621 A4 1.91226 0.00033 0.00000 0.00303 0.00303 1.91529 A5 1.91338 0.00023 0.00000 0.00098 0.00098 1.91435 A6 1.87695 -0.00013 0.00000 -0.00133 -0.00133 1.87561 A7 1.99749 -0.00054 0.00000 -0.00214 -0.00215 1.99534 A8 2.09625 -0.00001 0.00000 -0.00001 -0.00002 2.09623 A9 2.18944 0.00054 0.00000 0.00218 0.00217 2.19161 A10 2.31622 -0.00017 0.00000 -0.00078 -0.00078 2.31544 A11 1.97190 -0.00001 0.00000 -0.00023 -0.00023 1.97167 A12 1.99494 0.00018 0.00000 0.00096 0.00096 1.99591 A13 2.37262 -0.00008 0.00000 -0.00037 -0.00037 2.37224 A14 1.96455 0.00010 0.00000 0.00052 0.00052 1.96507 A15 1.94597 -0.00002 0.00000 -0.00018 -0.00018 1.94579 A16 2.01875 -0.00019 0.00000 -0.00078 -0.00078 2.01797 A17 2.19964 0.00022 0.00000 0.00087 0.00087 2.20051 A18 2.06477 -0.00003 0.00000 -0.00008 -0.00008 2.06469 A19 2.11769 -0.00025 0.00000 -0.00111 -0.00112 2.11658 A20 2.08208 -0.00003 0.00000 -0.00042 -0.00043 2.08165 A21 2.08341 0.00028 0.00000 0.00154 0.00154 2.08495 A22 2.09117 0.00028 0.00000 0.00129 0.00129 2.09246 A23 2.09239 -0.00018 0.00000 -0.00089 -0.00089 2.09150 A24 2.09962 -0.00010 0.00000 -0.00039 -0.00039 2.09923 A25 2.08446 -0.00007 0.00000 -0.00033 -0.00033 2.08413 A26 2.09791 0.00021 0.00000 0.00131 0.00130 2.09922 A27 2.10080 -0.00015 0.00000 -0.00096 -0.00097 2.09983 A28 2.11358 -0.00018 0.00000 -0.00085 -0.00085 2.11273 A29 2.09169 -0.00005 0.00000 -0.00044 -0.00044 2.09125 A30 2.07790 0.00023 0.00000 0.00130 0.00130 2.07920 A31 2.09469 0.00024 0.00000 0.00108 0.00108 2.09576 A32 2.08293 -0.00013 0.00000 -0.00061 -0.00061 2.08232 A33 2.10556 -0.00011 0.00000 -0.00046 -0.00046 2.10510 D1 -3.13509 -0.00007 0.00000 0.00255 0.00255 -3.13254 D2 0.01037 -0.00014 0.00000 -0.00662 -0.00661 0.00376 D3 -1.03096 0.00013 0.00000 0.00530 0.00530 -1.02566 D4 2.11449 0.00006 0.00000 -0.00386 -0.00386 2.11064 D5 1.04187 0.00003 0.00000 0.00388 0.00388 1.04575 D6 -2.09586 -0.00004 0.00000 -0.00528 -0.00528 -2.10114 D7 3.05639 -0.00011 0.00000 -0.01099 -0.01100 3.04539 D8 -0.06717 -0.00005 0.00000 -0.00783 -0.00783 -0.07500 D9 -0.08931 -0.00004 0.00000 -0.00127 -0.00127 -0.09057 D10 3.07033 0.00002 0.00000 0.00189 0.00190 3.07222 D11 0.00225 0.00002 0.00000 0.00068 0.00068 0.00293 D12 -3.12711 0.00008 0.00000 0.00407 0.00407 -3.12304 D13 3.12562 -0.00004 0.00000 -0.00253 -0.00253 3.12309 D14 -0.00374 0.00002 0.00000 0.00086 0.00086 -0.00288 D15 -3.06457 0.00007 0.00000 0.00466 0.00466 -3.05991 D16 0.08420 0.00005 0.00000 0.00347 0.00347 0.08768 D17 0.06488 0.00001 0.00000 0.00131 0.00131 0.06619 D18 -3.06953 -0.00001 0.00000 0.00012 0.00012 -3.06941 D19 -3.13916 -0.00009 0.00000 -0.00428 -0.00428 3.13975 D20 -0.00007 0.00005 0.00000 0.00227 0.00227 0.00220 D21 -0.00417 -0.00007 0.00000 -0.00318 -0.00318 -0.00735 D22 3.13493 0.00007 0.00000 0.00337 0.00337 3.13829 D23 3.13805 0.00006 0.00000 0.00293 0.00293 3.14097 D24 -0.00009 -0.00003 0.00000 -0.00133 -0.00133 -0.00142 D25 0.00381 0.00004 0.00000 0.00171 0.00171 0.00552 D26 -3.13433 -0.00005 0.00000 -0.00255 -0.00254 -3.13688 D27 0.00396 0.00002 0.00000 0.00100 0.00100 0.00496 D28 3.14041 0.00007 0.00000 0.00328 0.00328 -3.13950 D29 -3.13513 -0.00012 0.00000 -0.00556 -0.00556 -3.14069 D30 0.00132 -0.00007 0.00000 -0.00327 -0.00328 -0.00196 D31 -0.00332 0.00006 0.00000 0.00267 0.00267 -0.00064 D32 -3.14050 -0.00005 0.00000 -0.00230 -0.00230 3.14039 D33 -3.13974 0.00001 0.00000 0.00038 0.00038 -3.13936 D34 0.00626 -0.00010 0.00000 -0.00459 -0.00459 0.00167 D35 0.00305 -0.00009 0.00000 -0.00417 -0.00416 -0.00111 D36 3.13964 -0.00003 0.00000 -0.00131 -0.00131 3.13833 D37 3.14023 0.00002 0.00000 0.00082 0.00082 3.14105 D38 -0.00637 0.00008 0.00000 0.00367 0.00367 -0.00270 D39 -0.00334 0.00004 0.00000 0.00194 0.00194 -0.00141 D40 3.13475 0.00013 0.00000 0.00625 0.00625 3.14100 D41 -3.13997 -0.00002 0.00000 -0.00089 -0.00089 -3.14086 D42 -0.00187 0.00007 0.00000 0.00342 0.00342 0.00155 Item Value Threshold Converged? Maximum Force 0.002302 0.000450 NO RMS Force 0.000482 0.000300 NO Maximum Displacement 0.026509 0.001800 NO RMS Displacement 0.008204 0.001200 NO Predicted change in Energy=-3.700570D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002221 0.007734 0.006165 2 6 0 0.000348 -0.006278 1.522371 3 6 0 1.348311 -0.008488 2.133709 4 6 0 1.776516 0.076806 3.422368 5 6 0 1.140940 0.200767 4.736604 6 6 0 2.021410 0.359294 5.827587 7 6 0 1.543756 0.490190 7.128485 8 6 0 0.169061 0.459660 7.371339 9 6 0 -0.713226 0.298180 6.300624 10 6 0 -0.243057 0.168521 4.994887 11 1 0 -0.933003 0.043183 4.170593 12 1 0 -1.785159 0.270412 6.482562 13 1 0 -0.210960 0.560216 8.385331 14 1 0 2.243314 0.613148 7.951796 15 1 0 3.094918 0.383244 5.646288 16 1 0 2.865579 0.061440 3.504513 17 1 0 2.148810 -0.074813 1.397704 18 8 0 -1.068252 -0.009055 2.140178 19 1 0 -1.027386 0.017745 -0.352383 20 1 0 0.532480 0.889884 -0.367425 21 1 0 0.519467 -0.875589 -0.382369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516272 0.000000 3 C 2.517671 1.480116 0.000000 4 C 3.850109 2.602242 1.360616 0.000000 5 C 4.869394 3.416887 2.619514 1.465108 0.000000 6 C 6.171684 4.770034 3.772673 2.434102 1.410888 7 C 7.303187 5.835846 5.023412 3.736357 2.442769 8 C 7.380912 5.869923 5.389116 4.280755 2.820178 9 C 6.341643 4.840825 4.659095 3.812110 2.427669 10 C 4.997335 3.485422 3.278738 2.561231 1.408261 11 H 4.268297 2.808321 3.058751 2.811132 2.155560 12 H 6.723648 5.279023 5.367396 4.699765 3.408118 13 H 8.400066 6.889542 6.468194 5.367937 3.907690 14 H 8.277806 6.837550 5.919256 4.584897 3.423849 15 H 6.443351 5.170569 3.942373 2.603442 2.163066 16 H 4.521078 3.484684 2.045995 1.092265 2.124109 17 H 2.559500 2.153167 1.089449 2.064184 3.498571 18 O 2.387510 1.234342 2.416572 3.121552 3.415550 19 H 1.090296 2.138110 3.438790 4.702562 5.534702 20 H 1.094958 2.158147 2.779987 4.070780 5.186157 21 H 1.094880 2.157132 2.787381 4.118646 5.267699 6 7 8 9 10 6 C 0.000000 7 C 1.391985 0.000000 8 C 2.413388 1.396315 0.000000 9 C 2.775921 2.411678 1.396760 0.000000 10 C 2.420248 2.801502 2.429430 1.393851 0.000000 11 H 3.402075 3.883719 3.410686 2.156469 1.082217 12 H 3.863529 3.398116 2.155160 1.087617 2.145142 13 H 3.400867 2.159535 1.087523 2.160310 3.413147 14 H 2.150801 1.087355 2.159401 3.400986 3.888836 15 H 1.088973 2.148127 3.397394 3.864887 3.407713 16 H 2.489580 3.881264 4.730976 4.547761 3.449101 17 H 4.452925 5.790265 6.315805 5.689376 4.326657 18 O 4.824799 5.652878 5.395895 4.186854 2.976884 19 H 6.899554 7.924478 7.828324 6.666321 5.406588 20 H 6.393483 7.574371 7.759229 6.809168 5.465913 21 H 6.507252 7.702431 7.875637 6.896351 5.530505 11 12 13 14 15 11 H 0.000000 12 H 2.474470 0.000000 13 H 4.307283 2.486488 0.000000 14 H 4.971050 4.301710 2.492832 0.000000 15 H 4.303192 4.952498 4.296801 2.468492 0.000000 16 H 3.856581 5.526464 5.791049 4.524369 2.177924 17 H 4.147337 6.438250 7.402615 6.590777 4.376688 18 O 2.035584 4.410028 6.329372 6.717775 5.456985 19 H 4.524032 6.881463 8.792524 8.944907 7.287732 20 H 4.843361 7.257927 8.790456 8.497821 6.556487 21 H 4.866546 7.331568 8.914461 8.639808 6.675501 16 17 18 19 20 16 H 0.000000 17 H 2.229567 0.000000 18 O 4.164301 3.302284 0.000000 19 H 5.480213 3.627615 2.493040 0.000000 20 H 4.595822 2.580474 3.107814 1.787186 0.000000 21 H 4.635743 2.542570 3.104026 1.786533 1.765585 21 21 H 0.000000 Stoichiometry C10H10O Framework group C1[X(C10H10O)] Deg. of freedom 57 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 -4.057895 -0.072302 0.117166 2 6 0 -2.556218 -0.244411 -0.002933 3 6 0 -1.800235 1.026383 -0.068654 4 6 0 -0.469112 1.307895 -0.080381 5 6 0 0.771608 0.529794 -0.038983 6 6 0 1.962399 1.283430 0.029223 7 6 0 3.207984 0.663796 0.076046 8 6 0 3.293377 -0.729657 0.049719 9 6 0 2.122263 -1.487395 -0.022824 10 6 0 0.871134 -0.874647 -0.067958 11 1 0 -0.031719 -1.468647 -0.124661 12 1 0 2.181201 -2.573150 -0.046784 13 1 0 4.263292 -1.220306 0.084866 14 1 0 4.110764 1.267441 0.130295 15 1 0 1.903997 2.370650 0.049307 16 1 0 -0.267453 2.380717 -0.118197 17 1 0 -2.445320 1.903902 -0.095582 18 8 0 -2.063087 -1.375580 -0.032534 19 1 0 -4.527285 -1.055067 0.168077 20 1 0 -4.306238 0.503074 1.015053 21 1 0 -4.448364 0.478697 -0.744633 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0543778 0.5828206 0.4915222 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 348 primitive gaussians, 185 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 536.1914642751 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 185 RedAO= T EigKep= 4.49D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "/scratch/webmo-13362/200528/Gau-16405.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000037 -0.000035 -0.000166 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -459.347769711 A.U. after 12 cycles NFock= 12 Conv=0.37D-08 -V/T= 2.0023 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 12 185 NBasis= 185 NAE= 39 NBE= 39 NFC= 11 NFV= 0 NROrb= 174 NOA= 28 NOB= 28 NVA= 146 NVB= 146 **** Warning!!: The largest alpha MO coefficient is 0.10602999D+02 Disk-based method using ON**2 memory for 28 occupieds at a time. Estimated scratch disk usage= 308441274 words. Actual scratch disk usage= 286081210 words. GetIJB would need an additional 47604986 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 12 to 39 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7010063014D-01 E2= -0.1913063809D+00 alpha-beta T2 = 0.3744805929D+00 E2= -0.1059616185D+01 beta-beta T2 = 0.7010063014D-01 E2= -0.1913063809D+00 ANorm= 0.1230724117D+01 E2 = -0.1442228946D+01 EUMP2 = -0.46078999865788D+03 IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.44D-03 Max=8.61D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.50D-03 Max=3.46D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=6.00D-04 Max=1.21D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.04D-04 Max=1.05D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.82D-05 Max=1.84D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.69D-05 Max=1.14D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.45D-05 Max=4.85D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=5.14D-06 Max=2.05D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.06D-06 Max=5.00D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=6.61D-07 Max=2.12D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.89D-07 Max=4.00D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.34D-08 Max=9.28D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.29D-08 Max=1.88D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=3.87D-09 Max=4.56D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=9.83D-10 Max=1.78D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=2.59D-10 Max=6.58D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=1.18D-10 Max=4.40D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=4.73D-11 Max=1.21D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=1.33D-11 Max=2.30D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 18 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 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 -0.000179140 -0.000206747 0.000050943 2 6 0.000157294 0.001064282 -0.000135063 3 6 0.000022046 -0.000345972 0.000078907 4 6 0.000058773 0.000014429 -0.000082292 5 6 -0.000090356 0.000048162 -0.000125348 6 6 0.000065735 0.000046532 0.000148980 7 6 0.000051528 0.000008270 0.000077231 8 6 0.000095544 0.000036420 0.000094643 9 6 -0.000098453 -0.000002313 -0.000072628 10 6 -0.000037847 -0.000057196 -0.000066892 11 1 -0.000051121 -0.000034884 -0.000079704 12 1 -0.000015330 -0.000001403 -0.000027183 13 1 0.000033830 -0.000025648 0.000038186 14 1 0.000037703 0.000017262 0.000064100 15 1 -0.000006537 -0.000006342 0.000045985 16 1 0.000015172 -0.000010196 0.000004483 17 1 0.000026714 -0.000064240 0.000048732 18 8 -0.000165756 -0.000387551 0.000194777 19 1 -0.000019282 -0.000013166 -0.000093452 20 1 0.000019058 -0.000019338 -0.000004215 21 1 0.000080423 -0.000060361 -0.000160190 ------------------------------------------------------------------- Cartesian Forces: Max 0.001064282 RMS 0.000168491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000297415 RMS 0.000091741 Search for a local minimum. Step number 2 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -3.02D-05 DEPred=-3.70D-05 R= 8.16D-01 TightC=F SS= 1.41D+00 RLast= 2.88D-02 DXNew= 5.0454D-01 8.6532D-02 Trust test= 8.16D-01 RLast= 2.88D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00497 0.00810 0.00994 0.01203 0.01732 Eigenvalues --- 0.01811 0.01919 0.01972 0.02047 0.02081 Eigenvalues --- 0.02112 0.02116 0.02137 0.02147 0.02161 Eigenvalues --- 0.02602 0.07240 0.07322 0.15893 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16284 0.21825 0.22000 Eigenvalues --- 0.22001 0.22135 0.23467 0.24987 0.25000 Eigenvalues --- 0.25394 0.30523 0.33682 0.34048 0.34449 Eigenvalues --- 0.34524 0.34656 0.34834 0.34914 0.35028 Eigenvalues --- 0.35042 0.35055 0.35596 0.36345 0.40962 Eigenvalues --- 0.41558 0.44877 0.45839 0.46314 0.46933 Eigenvalues --- 0.52809 0.89500 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-3.01548416D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.84374 0.15626 Iteration 1 RMS(Cart)= 0.00421075 RMS(Int)= 0.00003740 Iteration 2 RMS(Cart)= 0.00005164 RMS(Int)= 0.00002547 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002547 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86534 0.00020 0.00119 -0.00279 -0.00160 2.86374 R2 2.06036 0.00005 0.00032 -0.00079 -0.00047 2.05989 R3 2.06917 0.00000 0.00045 -0.00129 -0.00084 2.06834 R4 2.06902 0.00014 0.00086 -0.00206 -0.00121 2.06782 R5 2.79701 0.00016 0.00056 -0.00119 -0.00063 2.79638 R6 2.33257 0.00024 0.00018 -0.00028 -0.00010 2.33246 R7 2.57119 0.00004 0.00004 -0.00006 -0.00001 2.57118 R8 2.05876 -0.00001 0.00009 -0.00029 -0.00019 2.05857 R9 2.76865 0.00010 0.00022 -0.00039 -0.00017 2.76848 R10 2.06408 0.00002 0.00022 -0.00059 -0.00037 2.06371 R11 2.66619 0.00030 0.00051 -0.00086 -0.00035 2.66584 R12 2.66123 0.00004 0.00012 -0.00025 -0.00013 2.66109 R13 2.63047 0.00005 0.00020 -0.00048 -0.00028 2.63019 R14 2.05786 -0.00001 0.00004 -0.00014 -0.00010 2.05776 R15 2.63865 0.00001 0.00010 -0.00026 -0.00016 2.63849 R16 2.05480 0.00007 0.00034 -0.00077 -0.00043 2.05437 R17 2.63949 0.00025 0.00052 -0.00102 -0.00050 2.63899 R18 2.05512 0.00002 0.00015 -0.00038 -0.00022 2.05490 R19 2.63400 0.00008 0.00021 -0.00044 -0.00023 2.63376 R20 2.05530 0.00001 0.00008 -0.00021 -0.00013 2.05517 R21 2.04509 0.00010 0.00044 -0.00103 -0.00058 2.04451 A1 1.90473 0.00010 0.00046 -0.00067 -0.00020 1.90452 A2 1.92753 -0.00005 -0.00022 0.00027 0.00005 1.92758 A3 1.92621 0.00015 0.00016 0.00035 0.00051 1.92672 A4 1.91529 -0.00003 -0.00047 0.00114 0.00066 1.91595 A5 1.91435 -0.00009 -0.00015 0.00014 -0.00001 1.91434 A6 1.87561 -0.00009 0.00021 -0.00122 -0.00101 1.87460 A7 1.99534 0.00021 0.00034 -0.00021 -0.00002 1.99532 A8 2.09623 0.00000 0.00000 0.00004 -0.00010 2.09612 A9 2.19161 -0.00020 -0.00034 0.00032 -0.00017 2.19144 A10 2.31544 -0.00008 0.00012 -0.00065 -0.00053 2.31491 A11 1.97167 0.00009 0.00004 0.00033 0.00036 1.97203 A12 1.99591 -0.00001 -0.00015 0.00029 0.00014 1.99604 A13 2.37224 -0.00012 0.00006 -0.00063 -0.00057 2.37167 A14 1.96507 0.00006 -0.00008 0.00047 0.00039 1.96546 A15 1.94579 0.00006 0.00003 0.00014 0.00017 1.94596 A16 2.01797 0.00014 0.00012 0.00012 0.00024 2.01821 A17 2.20051 -0.00013 -0.00014 -0.00006 -0.00019 2.20032 A18 2.06469 -0.00001 0.00001 -0.00007 -0.00005 2.06463 A19 2.11658 0.00006 0.00017 -0.00027 -0.00010 2.11648 A20 2.08165 0.00002 0.00007 -0.00007 0.00000 2.08165 A21 2.08495 -0.00007 -0.00024 0.00033 0.00009 2.08504 A22 2.09246 -0.00006 -0.00020 0.00031 0.00011 2.09257 A23 2.09150 0.00005 0.00014 -0.00019 -0.00005 2.09144 A24 2.09923 0.00002 0.00006 -0.00011 -0.00005 2.09917 A25 2.08413 0.00003 0.00005 -0.00004 0.00001 2.08415 A26 2.09922 -0.00006 -0.00020 0.00029 0.00008 2.09930 A27 2.09983 0.00003 0.00015 -0.00025 -0.00010 2.09973 A28 2.11273 0.00004 0.00013 -0.00023 -0.00010 2.11263 A29 2.09125 0.00001 0.00007 -0.00011 -0.00004 2.09121 A30 2.07920 -0.00005 -0.00020 0.00034 0.00014 2.07934 A31 2.09576 -0.00005 -0.00017 0.00029 0.00012 2.09589 A32 2.08232 0.00001 0.00010 -0.00025 -0.00015 2.08216 A33 2.10510 0.00004 0.00007 -0.00004 0.00003 2.10514 D1 -3.13254 -0.00013 -0.00040 -0.01645 -0.01685 3.13380 D2 0.00376 0.00015 0.00103 0.01221 0.01324 0.01700 D3 -1.02566 -0.00013 -0.00083 -0.01530 -0.01612 -1.04179 D4 2.11064 0.00014 0.00060 0.01336 0.01396 2.12460 D5 1.04575 -0.00018 -0.00061 -0.01642 -0.01703 1.02872 D6 -2.10114 0.00010 0.00082 0.01224 0.01306 -2.08808 D7 3.04539 0.00010 0.00172 0.00917 0.01089 3.05628 D8 -0.07500 0.00012 0.00122 0.01128 0.01251 -0.06249 D9 -0.09057 -0.00019 0.00020 -0.02130 -0.02111 -0.11168 D10 3.07222 -0.00018 -0.00030 -0.01919 -0.01949 3.05273 D11 0.00293 0.00005 -0.00011 0.00204 0.00193 0.00486 D12 -3.12304 0.00005 -0.00064 0.00351 0.00287 -3.12017 D13 3.12309 0.00004 0.00039 -0.00009 0.00030 3.12340 D14 -0.00288 0.00003 -0.00013 0.00138 0.00124 -0.00164 D15 -3.05991 0.00004 -0.00073 0.00514 0.00441 -3.05550 D16 0.08768 0.00006 -0.00054 0.00556 0.00502 0.09269 D17 0.06619 0.00004 -0.00020 0.00368 0.00348 0.06967 D18 -3.06941 0.00006 -0.00002 0.00411 0.00409 -3.06532 D19 3.13975 0.00001 0.00067 -0.00126 -0.00059 3.13915 D20 0.00220 0.00001 -0.00035 0.00137 0.00102 0.00322 D21 -0.00735 0.00000 0.00050 -0.00165 -0.00115 -0.00850 D22 3.13829 -0.00001 -0.00053 0.00098 0.00046 3.13875 D23 3.14097 -0.00002 -0.00046 0.00059 0.00013 3.14110 D24 -0.00142 0.00000 0.00021 -0.00078 -0.00057 -0.00199 D25 0.00552 0.00000 -0.00027 0.00102 0.00075 0.00627 D26 -3.13688 0.00002 0.00040 -0.00035 0.00005 -3.13683 D27 0.00496 0.00000 -0.00016 0.00061 0.00046 0.00541 D28 -3.13950 0.00000 -0.00051 0.00141 0.00090 -3.13860 D29 -3.14069 0.00001 0.00087 -0.00203 -0.00116 3.14134 D30 -0.00196 0.00001 0.00051 -0.00122 -0.00071 -0.00267 D31 -0.00064 0.00000 -0.00042 0.00107 0.00066 0.00001 D32 3.14039 -0.00002 0.00036 -0.00171 -0.00135 3.13903 D33 -3.13936 0.00000 -0.00006 0.00027 0.00021 -3.13915 D34 0.00167 -0.00001 0.00072 -0.00252 -0.00180 -0.00013 D35 -0.00111 0.00000 0.00065 -0.00171 -0.00106 -0.00217 D36 3.13833 -0.00001 0.00020 -0.00086 -0.00065 3.13768 D37 3.14105 0.00002 -0.00013 0.00108 0.00095 -3.14119 D38 -0.00270 0.00001 -0.00057 0.00193 0.00136 -0.00134 D39 -0.00141 0.00000 -0.00030 0.00065 0.00034 -0.00106 D40 3.14100 -0.00002 -0.00098 0.00203 0.00105 -3.14113 D41 -3.14086 0.00001 0.00014 -0.00020 -0.00006 -3.14092 D42 0.00155 -0.00001 -0.00053 0.00118 0.00065 0.00220 Item Value Threshold Converged? Maximum Force 0.000297 0.000450 YES RMS Force 0.000092 0.000300 YES Maximum Displacement 0.025541 0.001800 NO RMS Displacement 0.004210 0.001200 NO Predicted change in Energy=-1.161303D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001770 0.008413 0.007519 2 6 0 0.000571 0.007238 1.522943 3 6 0 1.348467 -0.004789 2.133508 4 6 0 1.777136 0.075825 3.422305 5 6 0 1.141506 0.200097 4.736384 6 6 0 2.021555 0.357827 5.827580 7 6 0 1.543395 0.489579 7.128049 8 6 0 0.168666 0.460189 7.370359 9 6 0 -0.713136 0.298189 6.299667 10 6 0 -0.242500 0.168139 4.994268 11 1 0 -0.931937 0.043379 4.169866 12 1 0 -1.785057 0.270699 6.481311 13 1 0 -0.211669 0.560158 8.384163 14 1 0 2.242512 0.612730 7.951402 15 1 0 3.095056 0.381983 5.646597 16 1 0 2.865915 0.056097 3.504697 17 1 0 2.148419 -0.073700 1.397298 18 8 0 -1.067634 -0.010564 2.141075 19 1 0 -1.027856 0.009487 -0.350356 20 1 0 0.527232 0.889638 -0.373660 21 1 0 0.523675 -0.874414 -0.374048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515425 0.000000 3 C 2.516663 1.479783 0.000000 4 C 3.849316 2.601627 1.360608 0.000000 5 C 4.868049 3.415425 2.619117 1.465016 0.000000 6 C 6.170473 4.768353 3.772361 2.434053 1.410700 7 C 7.301374 5.833538 5.022732 3.736089 2.442412 8 C 7.378574 5.867341 5.388204 4.280425 2.819909 9 C 6.339258 4.838504 4.658206 3.811839 2.427587 10 C 4.995282 3.483543 3.277961 2.560961 1.408190 11 H 4.265930 2.806613 3.057665 2.810511 2.155149 12 H 6.720976 5.276674 5.366400 4.699437 3.408009 13 H 8.397508 6.886734 6.467138 5.367491 3.907303 14 H 8.275952 6.835057 5.918491 4.584491 3.423276 15 H 6.442606 5.169216 3.942329 2.603482 2.162852 16 H 4.520603 3.484240 2.046098 1.092070 2.123999 17 H 2.558579 2.153041 1.089347 2.064186 3.498333 18 O 2.386639 1.234287 2.416119 3.121174 3.414719 19 H 1.090049 2.137035 3.437542 4.701633 5.533298 20 H 1.094516 2.157106 2.785734 4.078468 5.192817 21 H 1.094241 2.156276 2.779274 4.109308 5.258593 6 7 8 9 10 6 C 0.000000 7 C 1.391838 0.000000 8 C 2.413263 1.396229 0.000000 9 C 2.775781 2.411385 1.396496 0.000000 10 C 2.419987 2.801029 2.429024 1.393728 0.000000 11 H 3.401472 3.882938 3.410016 2.156121 1.081909 12 H 3.863321 3.397760 2.154843 1.087550 2.145063 13 H 3.400638 2.159410 1.087404 2.159912 3.412626 14 H 2.150445 1.087125 2.159101 3.400444 3.888134 15 H 1.088918 2.148006 3.397238 3.864693 3.407425 16 H 2.489934 3.881449 4.730939 4.547535 3.448713 17 H 4.453057 5.790064 6.315213 5.688587 4.325873 18 O 4.823808 5.651329 5.394020 4.185079 2.975482 19 H 6.898344 7.922648 7.825870 6.663723 5.404347 20 H 6.400875 7.580782 7.764201 6.813341 5.470622 21 H 6.497866 7.692968 7.866577 6.887901 5.522025 11 12 13 14 15 11 H 0.000000 12 H 2.474321 0.000000 13 H 4.306524 2.485998 0.000000 14 H 4.970040 4.301101 2.492599 0.000000 15 H 4.302564 4.952235 4.296562 2.468238 0.000000 16 H 3.855682 5.526104 5.790923 4.524561 2.178633 17 H 4.146014 6.437238 7.401897 6.590623 4.377249 18 O 2.034039 4.408112 6.327286 6.716059 5.456259 19 H 4.521367 6.878463 8.789836 8.943064 7.287016 20 H 4.846540 7.260880 8.795112 8.504441 6.564672 21 H 4.858838 7.323761 8.905335 8.630128 6.666236 16 17 18 19 20 16 H 0.000000 17 H 2.229973 0.000000 18 O 4.163738 3.301542 0.000000 19 H 5.479513 3.626284 2.491829 0.000000 20 H 4.604984 2.586998 3.110924 1.787039 0.000000 21 H 4.625646 2.533496 3.099088 1.785803 1.764056 21 21 H 0.000000 Stoichiometry C10H10O Framework group C1[X(C10H10O)] Deg. of freedom 57 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 -4.056663 -0.073007 0.114995 2 6 0 -2.554721 -0.244259 0.008436 3 6 0 -1.800160 1.026487 -0.066388 4 6 0 -0.469170 1.308398 -0.082095 5 6 0 0.771379 0.530239 -0.039938 6 6 0 1.962255 1.283398 0.028200 7 6 0 3.207388 0.663290 0.076387 8 6 0 3.292314 -0.730122 0.050982 9 6 0 2.121267 -1.487355 -0.022816 10 6 0 0.870527 -0.874159 -0.068848 11 1 0 -0.032315 -1.467614 -0.125537 12 1 0 2.179932 -2.573059 -0.046680 13 1 0 4.261943 -1.221087 0.085927 14 1 0 4.110155 1.266471 0.131397 15 1 0 1.904183 2.370573 0.048669 16 1 0 -0.267576 2.380884 -0.123949 17 1 0 -2.445668 1.903481 -0.096000 18 8 0 -2.062287 -1.375181 -0.036181 19 1 0 -4.526058 -1.055937 0.156510 20 1 0 -4.313556 0.498260 1.012561 21 1 0 -4.439248 0.482030 -0.746937 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0545905 0.5831714 0.4917763 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 348 primitive gaussians, 185 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 536.2937206826 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 185 RedAO= T EigKep= 4.49D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "/scratch/webmo-13362/200528/Gau-16405.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000096 0.000028 0.000008 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -459.347806053 A.U. after 12 cycles NFock= 12 Conv=0.56D-08 -V/T= 2.0023 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 12 185 NBasis= 185 NAE= 39 NBE= 39 NFC= 11 NFV= 0 NROrb= 174 NOA= 28 NOB= 28 NVA= 146 NVB= 146 **** Warning!!: The largest alpha MO coefficient is 0.10633172D+02 Disk-based method using ON**2 memory for 28 occupieds at a time. Estimated scratch disk usage= 308441274 words. Actual scratch disk usage= 286081210 words. GetIJB would need an additional 47604986 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 12 to 39 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7009054543D-01 E2= -0.1913077170D+00 alpha-beta T2 = 0.3743943738D+00 E2= -0.1059553961D+01 beta-beta T2 = 0.7009054543D-01 E2= -0.1913077170D+00 ANorm= 0.1230680895D+01 E2 = -0.1442169395D+01 EUMP2 = -0.46078997544741D+03 IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.44D-03 Max=8.60D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.50D-03 Max=3.46D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=5.99D-04 Max=1.20D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.03D-04 Max=1.05D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.81D-05 Max=1.90D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.68D-05 Max=1.14D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.44D-05 Max=4.99D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=5.13D-06 Max=2.04D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.06D-06 Max=5.00D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=6.61D-07 Max=2.12D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.89D-07 Max=4.00D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.34D-08 Max=9.37D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.29D-08 Max=1.88D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=3.86D-09 Max=4.53D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=9.86D-10 Max=1.75D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=2.62D-10 Max=6.42D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=1.18D-10 Max=4.25D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=4.75D-11 Max=1.15D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=1.31D-11 Max=2.28D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 18 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 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 -0.000337180 0.001169955 -0.000111028 2 6 0.000193681 -0.002948940 0.000023095 3 6 0.000163497 0.000831462 0.000305665 4 6 -0.000040103 0.000092926 -0.000137800 5 6 -0.000153312 0.000091500 -0.000177526 6 6 0.000155021 0.000135204 0.000123386 7 6 0.000027100 0.000047123 0.000096834 8 6 0.000165621 -0.000090740 0.000224505 9 6 -0.000200525 0.000018184 -0.000135962 10 6 0.000035537 0.000027888 -0.000030095 11 1 -0.000189114 -0.000101471 -0.000213307 12 1 -0.000066455 -0.000004635 -0.000035870 13 1 0.000021214 0.000035447 0.000119628 14 1 0.000142107 0.000020585 0.000191382 15 1 0.000038297 -0.000045912 0.000052666 16 1 0.000143468 -0.000204119 0.000019168 17 1 0.000072698 0.000077923 -0.000006907 18 8 -0.000346693 0.000971832 0.000266071 19 1 -0.000158793 0.000079972 -0.000204651 20 1 0.000114954 0.000272029 -0.000330516 21 1 0.000218980 -0.000476215 -0.000038738 ------------------------------------------------------------------- Cartesian Forces: Max 0.002948940 RMS 0.000459186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000685615 RMS 0.000218626 Search for a local minimum. Step number 3 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= 2.32D-05 DEPred=-1.16D-05 R=-2.00D+00 Trust test=-2.00D+00 RLast= 5.09D-02 DXMaxT set to 1.50D-01 ITU= -1 1 0 Eigenvalues --- 0.00498 0.00844 0.01154 0.01729 0.01784 Eigenvalues --- 0.01914 0.01970 0.02026 0.02060 0.02096 Eigenvalues --- 0.02115 0.02133 0.02144 0.02161 0.02490 Eigenvalues --- 0.03690 0.07134 0.07330 0.15592 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16217 0.16409 0.21752 0.22000 Eigenvalues --- 0.22007 0.22131 0.23460 0.24946 0.25030 Eigenvalues --- 0.25293 0.27093 0.32416 0.34064 0.34361 Eigenvalues --- 0.34464 0.34613 0.34834 0.34913 0.34957 Eigenvalues --- 0.35034 0.35055 0.35460 0.36298 0.40940 Eigenvalues --- 0.41556 0.44776 0.45086 0.46194 0.46587 Eigenvalues --- 0.52827 0.89366 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.40768502D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.23641 0.67187 0.09172 Iteration 1 RMS(Cart)= 0.00537874 RMS(Int)= 0.00002394 Iteration 2 RMS(Cart)= 0.00003935 RMS(Int)= 0.00000447 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000447 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86374 0.00069 0.00192 -0.00025 0.00167 2.86541 R2 2.05989 0.00022 0.00055 -0.00009 0.00045 2.06035 R3 2.06834 0.00039 0.00090 -0.00022 0.00068 2.06902 R4 2.06782 0.00050 0.00142 -0.00026 0.00117 2.06898 R5 2.79638 0.00044 0.00081 0.00003 0.00084 2.79723 R6 2.33246 0.00042 0.00019 0.00011 0.00029 2.33276 R7 2.57118 0.00012 0.00004 0.00006 0.00009 2.57127 R8 2.05857 0.00005 0.00020 -0.00008 0.00012 2.05869 R9 2.76848 0.00022 0.00026 0.00009 0.00035 2.76883 R10 2.06371 0.00015 0.00041 -0.00010 0.00031 2.06402 R11 2.66584 0.00049 0.00057 0.00020 0.00077 2.66661 R12 2.66109 0.00013 0.00017 0.00001 0.00019 2.66128 R13 2.63019 0.00019 0.00033 -0.00004 0.00029 2.63048 R14 2.05776 0.00003 0.00010 -0.00005 0.00005 2.05781 R15 2.63849 0.00009 0.00018 -0.00005 0.00014 2.63863 R16 2.05437 0.00024 0.00053 -0.00005 0.00048 2.05485 R17 2.63899 0.00049 0.00069 0.00008 0.00077 2.63976 R18 2.05490 0.00011 0.00026 -0.00004 0.00022 2.05511 R19 2.63376 0.00021 0.00030 0.00001 0.00031 2.63407 R20 2.05517 0.00006 0.00015 -0.00003 0.00012 2.05529 R21 2.04451 0.00029 0.00071 -0.00008 0.00062 2.04514 A1 1.90452 0.00018 0.00043 0.00030 0.00073 1.90525 A2 1.92758 0.00032 -0.00017 0.00041 0.00024 1.92783 A3 1.92672 -0.00030 -0.00029 0.00006 -0.00023 1.92649 A4 1.91595 -0.00021 -0.00079 0.00009 -0.00070 1.91525 A5 1.91434 0.00000 -0.00008 -0.00014 -0.00023 1.91412 A6 1.87460 0.00000 0.00090 -0.00074 0.00016 1.87476 A7 1.99532 0.00025 0.00021 0.00045 0.00068 1.99600 A8 2.09612 -0.00005 0.00008 -0.00006 0.00005 2.09617 A9 2.19144 -0.00018 -0.00007 -0.00039 -0.00044 2.19100 A10 2.31491 0.00018 0.00047 -0.00020 0.00027 2.31519 A11 1.97203 -0.00004 -0.00025 0.00029 0.00004 1.97207 A12 1.99604 -0.00014 -0.00019 -0.00012 -0.00031 1.99573 A13 2.37167 0.00013 0.00047 -0.00032 0.00016 2.37182 A14 1.96546 -0.00007 -0.00035 0.00021 -0.00013 1.96533 A15 1.94596 -0.00006 -0.00011 0.00010 -0.00001 1.94595 A16 2.01821 0.00002 -0.00011 0.00028 0.00016 2.01838 A17 2.20032 0.00000 0.00007 -0.00023 -0.00016 2.20016 A18 2.06463 -0.00002 0.00005 -0.00006 -0.00001 2.06463 A19 2.11648 0.00010 0.00018 0.00011 0.00028 2.11676 A20 2.08165 0.00000 0.00004 0.00006 0.00010 2.08175 A21 2.08504 -0.00011 -0.00021 -0.00017 -0.00038 2.08466 A22 2.09257 -0.00010 -0.00020 -0.00011 -0.00031 2.09226 A23 2.09144 0.00006 0.00012 0.00009 0.00022 2.09166 A24 2.09917 0.00003 0.00008 0.00001 0.00009 2.09926 A25 2.08415 0.00002 0.00002 0.00006 0.00008 2.08423 A26 2.09930 -0.00008 -0.00018 -0.00013 -0.00031 2.09899 A27 2.09973 0.00006 0.00017 0.00007 0.00024 2.09997 A28 2.11263 0.00007 0.00016 0.00005 0.00021 2.11284 A29 2.09121 0.00001 0.00007 0.00003 0.00010 2.09132 A30 2.07934 -0.00008 -0.00023 -0.00008 -0.00031 2.07903 A31 2.09589 -0.00008 -0.00019 -0.00006 -0.00025 2.09564 A32 2.08216 0.00004 0.00017 -0.00003 0.00014 2.08230 A33 2.10514 0.00003 0.00002 0.00009 0.00011 2.10525 D1 3.13380 0.00041 0.01263 -0.00010 0.01253 -3.13686 D2 0.01700 -0.00043 -0.00950 -0.00017 -0.00967 0.00732 D3 -1.04179 0.00046 0.01183 0.00045 0.01228 -1.02950 D4 2.12460 -0.00037 -0.01031 0.00039 -0.00992 2.11468 D5 1.02872 0.00047 0.01265 -0.00016 0.01249 1.04121 D6 -2.08808 -0.00036 -0.00949 -0.00023 -0.00972 -2.09779 D7 3.05628 -0.00053 -0.00731 -0.00550 -0.01281 3.04347 D8 -0.06249 -0.00049 -0.00883 -0.00395 -0.01277 -0.07527 D9 -0.11168 0.00036 0.01623 -0.00542 0.01081 -0.10087 D10 3.05273 0.00040 0.01471 -0.00387 0.01084 3.06357 D11 0.00486 -0.00006 -0.00154 0.00116 -0.00038 0.00449 D12 -3.12017 -0.00011 -0.00257 0.00119 -0.00137 -3.12155 D13 3.12340 -0.00010 0.00000 -0.00041 -0.00041 3.12299 D14 -0.00164 -0.00014 -0.00103 -0.00037 -0.00140 -0.00304 D15 -3.05550 0.00002 -0.00379 0.00383 0.00003 -3.05547 D16 0.09269 0.00004 -0.00415 0.00464 0.00049 0.09318 D17 0.06967 0.00006 -0.00278 0.00379 0.00102 0.07069 D18 -3.06532 0.00008 -0.00313 0.00461 0.00147 -3.06385 D19 3.13915 0.00003 0.00085 0.00016 0.00101 3.14016 D20 0.00322 -0.00001 -0.00098 0.00059 -0.00039 0.00283 D21 -0.00850 0.00001 0.00117 -0.00058 0.00059 -0.00791 D22 3.13875 -0.00003 -0.00066 -0.00015 -0.00081 3.13794 D23 3.14110 -0.00003 -0.00037 -0.00042 -0.00078 3.14032 D24 -0.00199 0.00001 0.00056 -0.00026 0.00029 -0.00170 D25 0.00627 -0.00001 -0.00073 0.00041 -0.00032 0.00595 D26 -3.13683 0.00003 0.00019 0.00057 0.00076 -3.13607 D27 0.00541 0.00000 -0.00044 0.00031 -0.00013 0.00528 D28 -3.13860 -0.00002 -0.00099 0.00032 -0.00067 -3.13926 D29 3.14134 0.00004 0.00139 -0.00012 0.00127 -3.14057 D30 -0.00267 0.00002 0.00084 -0.00011 0.00074 -0.00194 D31 0.00001 -0.00002 -0.00075 0.00014 -0.00060 -0.00059 D32 3.13903 0.00000 0.00124 -0.00093 0.00032 3.13935 D33 -3.13915 0.00000 -0.00019 0.00013 -0.00007 -3.13922 D34 -0.00013 0.00002 0.00180 -0.00094 0.00086 0.00072 D35 -0.00217 0.00002 0.00119 -0.00031 0.00088 -0.00129 D36 3.13768 0.00000 0.00062 -0.00041 0.00021 3.13789 D37 -3.14119 0.00000 -0.00080 0.00076 -0.00004 -3.14123 D38 -0.00134 -0.00002 -0.00137 0.00066 -0.00071 -0.00205 D39 -0.00106 -0.00001 -0.00044 0.00002 -0.00042 -0.00148 D40 -3.14113 -0.00005 -0.00138 -0.00013 -0.00151 3.14055 D41 -3.14092 0.00001 0.00013 0.00013 0.00025 -3.14067 D42 0.00220 -0.00003 -0.00081 -0.00003 -0.00084 0.00136 Item Value Threshold Converged? Maximum Force 0.000686 0.000450 NO RMS Force 0.000219 0.000300 YES Maximum Displacement 0.023131 0.001800 NO RMS Displacement 0.005376 0.001200 NO Predicted change in Energy=-2.775085D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001361 0.011774 0.006500 2 6 0 0.000658 -0.003619 1.522730 3 6 0 1.348792 -0.011711 2.133915 4 6 0 1.777280 0.072647 3.422585 5 6 0 1.141512 0.199137 4.736595 6 6 0 2.021504 0.360889 5.827776 7 6 0 1.543427 0.493885 7.128310 8 6 0 0.168700 0.461889 7.370708 9 6 0 -0.713132 0.296787 6.299986 10 6 0 -0.242532 0.165152 4.994558 11 1 0 -0.932021 0.036597 4.170350 12 1 0 -1.785064 0.267448 6.481655 13 1 0 -0.211573 0.563106 8.384534 14 1 0 2.242545 0.619518 7.951625 15 1 0 3.095038 0.385903 5.646939 16 1 0 2.866234 0.053740 3.505024 17 1 0 2.149177 -0.080778 1.398095 18 8 0 -1.067588 -0.011171 2.141310 19 1 0 -1.028327 0.021728 -0.351788 20 1 0 0.531322 0.894054 -0.366967 21 1 0 0.518774 -0.870772 -0.383515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516308 0.000000 3 C 2.518336 1.480229 0.000000 4 C 3.850614 2.602241 1.360658 0.000000 5 C 4.869173 3.416370 2.619420 1.465203 0.000000 6 C 6.171719 4.769708 3.773060 2.434681 1.411108 7 C 7.302778 5.835253 5.023693 3.736914 2.443095 8 C 7.379849 5.868883 5.388963 4.280971 2.820276 9 C 6.340323 4.839620 4.658632 3.812063 2.427640 10 C 4.996372 3.484425 3.278242 2.561112 1.408289 11 H 4.267255 2.807383 3.058023 2.810829 2.155595 12 H 6.721928 5.277615 5.366733 4.699590 3.408042 13 H 8.398855 6.888438 6.468029 5.368149 3.907784 14 H 8.277516 6.837036 5.919712 4.585601 3.424239 15 H 6.444017 5.170688 3.943198 2.604297 2.163301 16 H 4.522049 3.484869 2.046180 1.092234 2.124282 17 H 2.560901 2.153514 1.089411 2.064075 3.498474 18 O 2.387591 1.234442 2.416391 3.121212 3.414653 19 H 1.090288 2.138520 3.439554 4.703182 5.534556 20 H 1.094876 2.158327 2.782639 4.072816 5.186673 21 H 1.094859 2.157352 2.786462 4.118286 5.267640 6 7 8 9 10 6 C 0.000000 7 C 1.391989 0.000000 8 C 2.413240 1.396301 0.000000 9 C 2.775847 2.411852 1.396901 0.000000 10 C 2.420418 2.801894 2.429661 1.393892 0.000000 11 H 3.402284 3.884132 3.410975 2.156609 1.082239 12 H 3.863450 3.398277 2.155322 1.087613 2.145070 13 H 3.400668 2.159379 1.087518 2.160516 3.413394 14 H 2.150926 1.087381 2.159432 3.401191 3.889255 15 H 1.088945 2.147933 3.397147 3.864786 3.407888 16 H 2.490599 3.882235 4.731469 4.547829 3.448993 17 H 4.453475 5.790728 6.315765 5.688928 4.326118 18 O 4.823997 5.651783 5.394330 4.185100 2.975371 19 H 6.899530 7.923933 7.827104 6.664916 5.405688 20 H 6.393727 7.573880 7.758213 6.808352 5.465903 21 H 6.508096 7.703228 7.875691 6.895649 5.529593 11 12 13 14 15 11 H 0.000000 12 H 2.474491 0.000000 13 H 4.307622 2.486812 0.000000 14 H 4.971490 4.301907 2.492648 0.000000 15 H 4.303432 4.952391 4.296453 2.468379 0.000000 16 H 3.856124 5.526353 5.791543 4.525633 2.179560 17 H 4.146438 6.437553 7.402571 6.591501 4.377798 18 O 2.034125 4.408060 6.327749 6.716734 5.456607 19 H 4.523188 6.879606 8.791104 8.944419 7.288312 20 H 4.843949 7.256852 8.789208 8.497213 6.557280 21 H 4.864752 7.330332 8.914488 8.641002 6.677031 16 17 18 19 20 16 H 0.000000 17 H 2.229667 0.000000 18 O 4.163999 3.302240 0.000000 19 H 5.481207 3.628930 2.493624 0.000000 20 H 4.598941 2.585188 3.109244 1.787090 0.000000 21 H 4.635302 2.540952 3.103256 1.786361 1.764948 21 21 H 0.000000 Stoichiometry C10H10O Framework group C1[X(C10H10O)] Deg. of freedom 57 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 -4.057439 -0.073160 0.121659 2 6 0 -2.555721 -0.244172 0.000054 3 6 0 -1.800254 1.026738 -0.071612 4 6 0 -0.469146 1.308481 -0.084385 5 6 0 0.771485 0.530193 -0.040519 6 6 0 1.962679 1.283319 0.030791 7 6 0 3.207990 0.663282 0.079661 8 6 0 3.292775 -0.730167 0.051931 9 6 0 2.121416 -1.487442 -0.024126 10 6 0 0.870518 -0.874275 -0.071180 11 1 0 -0.032452 -1.467827 -0.131023 12 1 0 2.179939 -2.573180 -0.049613 13 1 0 4.262531 -1.221074 0.087692 14 1 0 4.110940 1.266481 0.136504 15 1 0 1.904851 2.370523 0.051881 16 1 0 -0.267430 2.381127 -0.125791 17 1 0 -2.445337 1.904123 -0.101259 18 8 0 -2.062164 -1.375129 -0.034378 19 1 0 -4.526613 -1.056020 0.172554 20 1 0 -4.305597 0.501935 1.019677 21 1 0 -4.449348 0.478168 -0.739247 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0532757 0.5829423 0.4916338 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 348 primitive gaussians, 185 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 536.1935735287 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 185 RedAO= T EigKep= 4.50D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "/scratch/webmo-13362/200528/Gau-16405.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000065 -0.000032 0.000009 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -459.347753049 A.U. after 12 cycles NFock= 12 Conv=0.41D-08 -V/T= 2.0023 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 12 185 NBasis= 185 NAE= 39 NBE= 39 NFC= 11 NFV= 0 NROrb= 174 NOA= 28 NOB= 28 NVA= 146 NVB= 146 **** Warning!!: The largest alpha MO coefficient is 0.10602151D+02 Disk-based method using ON**2 memory for 28 occupieds at a time. Estimated scratch disk usage= 308441274 words. Actual scratch disk usage= 286081210 words. GetIJB would need an additional 47604986 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 12 to 39 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7010439610D-01 E2= -0.1913083752D+00 alpha-beta T2 = 0.3745037789D+00 E2= -0.1059634329D+01 beta-beta T2 = 0.7010439610D-01 E2= -0.1913083752D+00 ANorm= 0.1230736597D+01 E2 = -0.1442251079D+01 EUMP2 = -0.46079000412783D+03 IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.44D-03 Max=8.60D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.50D-03 Max=3.46D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=6.00D-04 Max=1.21D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.04D-04 Max=1.05D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.82D-05 Max=1.86D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.69D-05 Max=1.14D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.45D-05 Max=4.90D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=5.14D-06 Max=2.05D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.06D-06 Max=5.00D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=6.62D-07 Max=2.13D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.89D-07 Max=4.00D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.35D-08 Max=9.29D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.29D-08 Max=1.88D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=3.88D-09 Max=4.55D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=9.87D-10 Max=1.77D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=2.63D-10 Max=6.54D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=1.20D-10 Max=4.37D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=4.79D-11 Max=1.18D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=1.34D-11 Max=2.33D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 18 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 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 -0.000080045 0.000092335 0.000029510 2 6 0.000057356 0.000030370 -0.000020703 3 6 0.000012109 -0.000024473 0.000055557 4 6 -0.000012817 -0.000005191 -0.000021004 5 6 -0.000029289 0.000066202 -0.000027901 6 6 0.000024738 0.000052835 0.000001060 7 6 0.000008118 0.000009022 0.000009736 8 6 0.000014333 -0.000019835 0.000038519 9 6 -0.000033178 0.000002045 -0.000011531 10 6 0.000011888 -0.000042734 0.000010023 11 1 -0.000036917 -0.000017197 -0.000032116 12 1 -0.000016322 0.000000679 -0.000005412 13 1 0.000000336 0.000007675 0.000028277 14 1 0.000031419 0.000006103 0.000040226 15 1 0.000014980 -0.000009487 0.000003836 16 1 0.000034682 -0.000039716 0.000004536 17 1 0.000022677 -0.000024871 -0.000006233 18 8 -0.000082652 -0.000038160 0.000037734 19 1 -0.000035996 0.000008864 -0.000037840 20 1 0.000030132 0.000070105 -0.000037279 21 1 0.000064450 -0.000124571 -0.000058995 ------------------------------------------------------------------- Cartesian Forces: Max 0.000124571 RMS 0.000038552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000151889 RMS 0.000040387 Search for a local minimum. Step number 4 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.87D-05 DEPred=-2.78D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 3.66D-02 DXNew= 2.5227D-01 1.0990D-01 Trust test= 1.03D+00 RLast= 3.66D-02 DXMaxT set to 1.50D-01 ITU= 1 -1 1 0 Eigenvalues --- 0.00498 0.00555 0.01119 0.01725 0.01792 Eigenvalues --- 0.01923 0.01972 0.02047 0.02076 0.02113 Eigenvalues --- 0.02118 0.02136 0.02144 0.02161 0.02494 Eigenvalues --- 0.03749 0.07247 0.07353 0.15925 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16217 0.16454 0.21990 0.22000 Eigenvalues --- 0.22001 0.22470 0.23462 0.24965 0.25001 Eigenvalues --- 0.26192 0.31012 0.33971 0.34067 0.34455 Eigenvalues --- 0.34583 0.34745 0.34841 0.34918 0.35035 Eigenvalues --- 0.35055 0.35122 0.35748 0.36403 0.40998 Eigenvalues --- 0.41559 0.44925 0.45970 0.46463 0.47460 Eigenvalues --- 0.52784 0.89542 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-5.28412972D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.55465 0.07261 0.28667 0.08608 Iteration 1 RMS(Cart)= 0.00658274 RMS(Int)= 0.00000994 Iteration 2 RMS(Cart)= 0.00002419 RMS(Int)= 0.00000154 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86541 0.00011 0.00051 -0.00036 0.00015 2.86556 R2 2.06035 0.00005 0.00015 -0.00008 0.00007 2.06041 R3 2.06902 0.00008 0.00026 -0.00015 0.00010 2.06912 R4 2.06898 0.00015 0.00040 -0.00014 0.00026 2.06925 R5 2.79723 0.00008 0.00017 0.00004 0.00021 2.79744 R6 2.33276 0.00009 0.00001 0.00013 0.00014 2.33290 R7 2.57127 0.00004 -0.00001 0.00011 0.00010 2.57137 R8 2.05869 0.00002 0.00007 -0.00005 0.00002 2.05871 R9 2.76883 0.00006 0.00003 0.00016 0.00019 2.76902 R10 2.06402 0.00004 0.00012 -0.00008 0.00004 2.06406 R11 2.66661 0.00008 0.00007 0.00017 0.00024 2.66685 R12 2.66128 0.00004 0.00003 0.00005 0.00008 2.66136 R13 2.63048 0.00004 0.00009 -0.00004 0.00005 2.63053 R14 2.05781 0.00001 0.00004 -0.00002 0.00001 2.05782 R15 2.63863 0.00003 0.00005 -0.00002 0.00003 2.63866 R16 2.05485 0.00005 0.00013 -0.00003 0.00010 2.05495 R17 2.63976 0.00008 0.00013 0.00006 0.00019 2.63995 R18 2.05511 0.00003 0.00007 -0.00003 0.00004 2.05516 R19 2.63407 0.00005 0.00006 0.00004 0.00010 2.63418 R20 2.05529 0.00002 0.00004 -0.00002 0.00002 2.05531 R21 2.04514 0.00005 0.00018 -0.00011 0.00007 2.04521 A1 1.90525 0.00003 0.00000 0.00029 0.00030 1.90555 A2 1.92783 0.00001 -0.00025 0.00047 0.00022 1.92805 A3 1.92649 0.00000 0.00000 0.00007 0.00008 1.92657 A4 1.91525 -0.00002 -0.00020 0.00010 -0.00010 1.91515 A5 1.91412 -0.00001 0.00002 -0.00016 -0.00014 1.91397 A6 1.87476 0.00000 0.00042 -0.00079 -0.00037 1.87439 A7 1.99600 0.00002 -0.00011 0.00038 0.00028 1.99628 A8 2.09617 -0.00002 0.00002 -0.00013 -0.00010 2.09607 A9 2.19100 0.00000 0.00007 -0.00025 -0.00018 2.19083 A10 2.31519 0.00010 0.00014 0.00018 0.00032 2.31551 A11 1.97207 -0.00004 -0.00013 0.00012 -0.00002 1.97206 A12 1.99573 -0.00006 0.00001 -0.00035 -0.00034 1.99539 A13 2.37182 0.00011 0.00018 0.00013 0.00031 2.37213 A14 1.96533 -0.00006 -0.00013 -0.00001 -0.00014 1.96519 A15 1.94595 -0.00005 -0.00004 -0.00013 -0.00018 1.94577 A16 2.01838 -0.00005 -0.00010 0.00003 -0.00007 2.01831 A17 2.20016 0.00006 0.00007 0.00006 0.00013 2.20029 A18 2.06463 -0.00001 0.00003 -0.00010 -0.00007 2.06456 A19 2.11676 0.00002 0.00000 0.00014 0.00014 2.11691 A20 2.08175 -0.00001 -0.00001 0.00001 0.00001 2.08176 A21 2.08466 -0.00002 0.00000 -0.00015 -0.00015 2.08451 A22 2.09226 -0.00001 -0.00001 -0.00010 -0.00011 2.09215 A23 2.09166 0.00001 0.00000 0.00009 0.00009 2.09175 A24 2.09926 0.00000 0.00001 0.00001 0.00002 2.09929 A25 2.08423 0.00000 -0.00001 0.00003 0.00002 2.08424 A26 2.09899 -0.00001 0.00000 -0.00011 -0.00012 2.09887 A27 2.09997 0.00001 0.00002 0.00008 0.00010 2.10007 A28 2.11284 0.00001 0.00002 0.00006 0.00008 2.11292 A29 2.09132 0.00000 0.00001 0.00002 0.00003 2.09135 A30 2.07903 -0.00001 -0.00003 -0.00008 -0.00011 2.07892 A31 2.09564 -0.00001 -0.00003 -0.00004 -0.00006 2.09557 A32 2.08230 0.00001 0.00005 0.00000 0.00005 2.08235 A33 2.10525 0.00000 -0.00002 0.00004 0.00002 2.10527 D1 -3.13686 0.00001 0.00048 -0.00007 0.00041 -3.13645 D2 0.00732 0.00000 -0.00006 0.00014 0.00009 0.00741 D3 -1.02950 0.00000 0.00008 0.00054 0.00062 -1.02888 D4 2.11468 -0.00001 -0.00045 0.00075 0.00029 2.11497 D5 1.04121 0.00001 0.00045 -0.00010 0.00035 1.04156 D6 -2.09779 0.00000 -0.00009 0.00011 0.00002 -2.09777 D7 3.04347 -0.00007 0.00259 -0.01068 -0.00809 3.03538 D8 -0.07527 -0.00004 0.00170 -0.00755 -0.00585 -0.08111 D9 -0.10087 -0.00005 0.00316 -0.01091 -0.00775 -0.10862 D10 3.06357 -0.00003 0.00227 -0.00777 -0.00550 3.05807 D11 0.00449 0.00001 -0.00061 0.00181 0.00120 0.00568 D12 -3.12155 0.00002 -0.00081 0.00267 0.00187 -3.11968 D13 3.12299 -0.00002 0.00029 -0.00136 -0.00107 3.12192 D14 -0.00304 0.00000 0.00009 -0.00049 -0.00040 -0.00344 D15 -3.05547 0.00006 -0.00206 0.00837 0.00631 -3.04916 D16 0.09318 0.00006 -0.00239 0.00955 0.00716 0.10034 D17 0.07069 0.00004 -0.00186 0.00751 0.00564 0.07633 D18 -3.06385 0.00005 -0.00219 0.00869 0.00650 -3.05735 D19 3.14016 0.00001 0.00014 0.00029 0.00043 3.14059 D20 0.00283 0.00000 -0.00040 0.00080 0.00040 0.00323 D21 -0.00791 0.00000 0.00044 -0.00079 -0.00035 -0.00826 D22 3.13794 -0.00001 -0.00010 -0.00028 -0.00038 3.13756 D23 3.14032 -0.00001 0.00005 -0.00066 -0.00061 3.13971 D24 -0.00170 0.00000 0.00020 -0.00046 -0.00027 -0.00197 D25 0.00595 0.00000 -0.00029 0.00055 0.00026 0.00622 D26 -3.13607 0.00001 -0.00014 0.00074 0.00060 -3.13546 D27 0.00528 0.00000 -0.00020 0.00046 0.00026 0.00554 D28 -3.13926 0.00000 -0.00032 0.00045 0.00013 -3.13914 D29 -3.14057 0.00001 0.00034 -0.00006 0.00029 -3.14029 D30 -0.00194 0.00000 0.00022 -0.00007 0.00015 -0.00178 D31 -0.00059 0.00000 -0.00021 0.00013 -0.00008 -0.00067 D32 3.13935 0.00000 0.00056 -0.00102 -0.00046 3.13889 D33 -3.13922 0.00000 -0.00008 0.00014 0.00006 -3.13916 D34 0.00072 0.00000 0.00069 -0.00101 -0.00032 0.00040 D35 -0.00129 0.00000 0.00036 -0.00037 -0.00001 -0.00129 D36 3.13789 0.00000 0.00026 -0.00043 -0.00017 3.13771 D37 -3.14123 0.00000 -0.00041 0.00078 0.00038 -3.14085 D38 -0.00205 0.00000 -0.00050 0.00072 0.00021 -0.00184 D39 -0.00148 0.00000 -0.00011 0.00002 -0.00009 -0.00157 D40 3.14055 -0.00001 -0.00026 -0.00018 -0.00044 3.14011 D41 -3.14067 0.00000 -0.00001 0.00009 0.00007 -3.14059 D42 0.00136 -0.00001 -0.00016 -0.00011 -0.00027 0.00108 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.021610 0.001800 NO RMS Displacement 0.006585 0.001200 NO Predicted change in Energy=-1.973641D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002140 0.018500 0.005724 2 6 0 0.000480 -0.005612 1.521918 3 6 0 1.348156 -0.018950 2.134290 4 6 0 1.776390 0.065486 3.423096 5 6 0 1.140858 0.195835 4.736954 6 6 0 2.021114 0.363770 5.827153 7 6 0 1.543587 0.500415 7.127539 8 6 0 0.169076 0.465657 7.370887 9 6 0 -0.713030 0.294232 6.301256 10 6 0 -0.242965 0.159008 4.995944 11 1 0 -0.932667 0.025162 4.172706 12 1 0 -1.784779 0.262550 6.483687 13 1 0 -0.210737 0.569271 8.384669 14 1 0 2.242914 0.630909 7.949992 15 1 0 3.094495 0.390709 5.645652 16 1 0 2.865283 0.043509 3.505842 17 1 0 2.148900 -0.090665 1.399101 18 8 0 -1.068284 -0.015003 2.139728 19 1 0 -1.027236 0.032260 -0.353443 20 1 0 0.533984 0.901878 -0.362593 21 1 0 0.518409 -0.862717 -0.389176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516387 0.000000 3 C 2.518721 1.480340 0.000000 4 C 3.850793 2.602573 1.360711 0.000000 5 C 4.869565 3.417235 2.619726 1.465304 0.000000 6 C 6.171264 4.770162 3.773139 2.434821 1.411235 7 C 7.302640 5.836114 5.023989 3.737146 2.443329 8 C 7.380613 5.870346 5.389529 4.281198 2.820420 9 C 6.342021 4.841598 4.659418 3.812262 2.427679 10 C 4.998211 3.486433 3.279085 2.561326 1.408331 11 H 4.270557 2.810407 3.059288 2.811144 2.155693 12 H 6.724332 5.279981 5.367660 4.699784 3.408060 13 H 8.399726 6.890025 6.468646 5.368396 3.907951 14 H 8.276926 6.837675 5.919906 4.585862 3.424533 15 H 6.442824 5.170607 3.942991 2.604405 2.163424 16 H 4.522061 3.485034 2.046150 1.092254 2.124261 17 H 2.561639 2.153608 1.089420 2.063905 3.498499 18 O 2.387657 1.234517 2.416449 3.121807 3.416188 19 H 1.090324 2.138835 3.440048 4.703580 5.535298 20 H 1.094930 2.158599 2.783025 4.071187 5.183838 21 H 1.094998 2.157582 2.787167 4.120375 5.271165 6 7 8 9 10 6 C 0.000000 7 C 1.392016 0.000000 8 C 2.413202 1.396319 0.000000 9 C 2.775816 2.411965 1.397000 0.000000 10 C 2.420514 2.802146 2.429849 1.393947 0.000000 11 H 3.402451 3.884422 3.411193 2.156702 1.082277 12 H 3.863431 3.398403 2.155441 1.087625 2.145061 13 H 3.400629 2.159344 1.087541 2.160684 3.413621 14 H 2.151047 1.087435 2.159508 3.401365 3.889561 15 H 1.088952 2.147869 3.397077 3.864761 3.407997 16 H 2.490717 3.882311 4.731419 4.547695 3.448906 17 H 4.453143 5.790577 6.315966 5.689457 4.326735 18 O 4.825448 5.653829 5.396955 4.188096 2.978154 19 H 6.899427 7.924228 7.828427 6.667261 5.408057 20 H 6.388589 7.568523 7.754364 6.806700 5.465292 21 H 6.511922 7.707796 7.880685 6.900496 5.533816 11 12 13 14 15 11 H 0.000000 12 H 2.474485 0.000000 13 H 4.307884 2.487050 0.000000 14 H 4.971834 4.302098 2.492618 0.000000 15 H 4.303630 4.952377 4.296354 2.468374 0.000000 16 H 3.856096 5.526175 5.791483 4.525798 2.179879 17 H 4.147573 6.438292 7.402808 6.591182 4.377107 18 O 2.037893 4.411392 6.330565 6.718660 5.457548 19 H 4.527143 6.882822 8.792590 8.944232 7.287406 20 H 4.846508 7.256510 8.785205 8.490756 6.551070 21 H 4.868749 7.335335 8.919786 8.645608 6.680302 16 17 18 19 20 16 H 0.000000 17 H 2.229252 0.000000 18 O 4.164449 3.302200 0.000000 19 H 5.481415 3.629651 2.493957 0.000000 20 H 4.597449 2.587791 3.109589 1.787100 0.000000 21 H 4.636833 2.540177 3.103477 1.786415 1.764864 21 21 H 0.000000 Stoichiometry C10H10O Framework group C1[X(C10H10O)] Deg. of freedom 57 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 -4.057439 -0.072233 0.130711 2 6 0 -2.556522 -0.244220 -0.000046 3 6 0 -1.800391 1.026078 -0.077619 4 6 0 -0.469189 1.307612 -0.090853 5 6 0 0.771647 0.529676 -0.043356 6 6 0 1.962328 1.283297 0.033574 7 6 0 3.207863 0.663923 0.085818 8 6 0 3.293471 -0.729442 0.055601 9 6 0 2.122719 -1.487236 -0.026229 10 6 0 0.871573 -0.874713 -0.076592 11 1 0 -0.030830 -1.468686 -0.141307 12 1 0 2.181891 -2.572900 -0.053843 13 1 0 4.263442 -1.219813 0.093543 14 1 0 4.110320 1.267521 0.147094 15 1 0 1.903920 2.370442 0.056367 16 1 0 -0.267461 2.380139 -0.135694 17 1 0 -2.445050 1.903691 -0.109964 18 8 0 -2.063877 -1.375605 -0.036124 19 1 0 -4.527112 -1.054663 0.185882 20 1 0 -4.299921 0.504390 1.029367 21 1 0 -4.454546 0.478272 -0.728516 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0520031 0.5826701 0.4915101 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 348 primitive gaussians, 185 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 536.1270110838 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 185 RedAO= T EigKep= 4.50D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "/scratch/webmo-13362/200528/Gau-16405.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000058 -0.000019 -0.000024 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -459.347731851 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -V/T= 2.0023 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 12 185 NBasis= 185 NAE= 39 NBE= 39 NFC= 11 NFV= 0 NROrb= 174 NOA= 28 NOB= 28 NVA= 146 NVB= 146 **** Warning!!: The largest alpha MO coefficient is 0.10587735D+02 Disk-based method using ON**2 memory for 28 occupieds at a time. Estimated scratch disk usage= 308441274 words. Actual scratch disk usage= 286081210 words. GetIJB would need an additional 47604884 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 12 to 39 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7010733832D-01 E2= -0.1913057752D+00 alpha-beta T2 = 0.3745427990D+00 E2= -0.1059663381D+01 beta-beta T2 = 0.7010733832D-01 E2= -0.1913057752D+00 ANorm= 0.1230754840D+01 E2 = -0.1442274932D+01 EUMP2 = -0.46079000678267D+03 IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.44D-03 Max=8.59D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.50D-03 Max=3.46D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=6.00D-04 Max=1.20D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.04D-04 Max=1.05D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.82D-05 Max=1.86D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.69D-05 Max=1.14D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.45D-05 Max=4.89D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=5.14D-06 Max=2.05D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.06D-06 Max=5.00D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=6.62D-07 Max=2.13D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.89D-07 Max=4.00D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.35D-08 Max=9.30D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.29D-08 Max=1.88D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=3.88D-09 Max=4.55D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=9.91D-10 Max=1.72D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=2.66D-10 Max=6.34D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=1.20D-10 Max=4.19D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=4.81D-11 Max=1.15D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=1.36D-11 Max=2.35D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 18 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 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 0.000028481 0.000031629 -0.000021604 2 6 -0.000067523 0.000091695 0.000064745 3 6 0.000024519 -0.000016355 0.000044961 4 6 -0.000031922 -0.000025299 -0.000024616 5 6 -0.000006234 0.000075278 0.000021863 6 6 -0.000006542 0.000041256 -0.000052254 7 6 -0.000017212 0.000010750 -0.000018238 8 6 -0.000015093 -0.000030247 -0.000009559 9 6 -0.000010694 0.000003909 0.000003696 10 6 0.000065914 -0.000052831 -0.000010474 11 1 -0.000042414 -0.000002681 -0.000069050 12 1 -0.000004924 -0.000002741 0.000004490 13 1 -0.000013658 0.000016122 0.000002589 14 1 0.000009470 -0.000003426 0.000006330 15 1 0.000008783 -0.000006378 -0.000012213 16 1 0.000019446 -0.000037097 0.000000554 17 1 0.000008422 -0.000030342 -0.000023942 18 8 0.000045910 -0.000057202 0.000092969 19 1 -0.000021351 0.000005776 0.000007416 20 1 0.000009887 0.000058924 0.000003509 21 1 0.000016736 -0.000070742 -0.000011172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092969 RMS 0.000035408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000368788 RMS 0.000076831 Search for a local minimum. Step number 5 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.65D-06 DEPred=-1.97D-06 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 1.91D-02 DXNew= 2.5227D-01 5.7378D-02 Trust test= 1.35D+00 RLast= 1.91D-02 DXMaxT set to 1.50D-01 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00045 0.00498 0.01108 0.01733 0.01788 Eigenvalues --- 0.01928 0.01972 0.02045 0.02075 0.02112 Eigenvalues --- 0.02129 0.02136 0.02152 0.02161 0.02493 Eigenvalues --- 0.03618 0.07304 0.07350 0.15943 0.15997 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16007 0.16433 0.16499 0.21999 0.22001 Eigenvalues --- 0.22199 0.23433 0.24600 0.24969 0.25790 Eigenvalues --- 0.30180 0.33003 0.34062 0.34432 0.34523 Eigenvalues --- 0.34629 0.34853 0.34919 0.35007 0.35039 Eigenvalues --- 0.35056 0.35405 0.36041 0.40885 0.41511 Eigenvalues --- 0.44970 0.45336 0.46411 0.46598 0.51079 Eigenvalues --- 0.87674 1.13890 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.53586946D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.93386 0.33840 -0.47794 -0.95585 0.16152 Iteration 1 RMS(Cart)= 0.07150739 RMS(Int)= 0.00116412 Iteration 2 RMS(Cart)= 0.00287603 RMS(Int)= 0.00001592 Iteration 3 RMS(Cart)= 0.00000359 RMS(Int)= 0.00001583 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001583 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86556 0.00002 0.00222 -0.00190 0.00031 2.86587 R2 2.06041 0.00002 0.00060 -0.00028 0.00032 2.06074 R3 2.06912 0.00005 0.00076 -0.00026 0.00051 2.06963 R4 2.06925 0.00007 0.00166 0.00003 0.00169 2.07094 R5 2.79744 -0.00007 0.00135 -0.00024 0.00111 2.79855 R6 2.33290 0.00001 0.00061 0.00069 0.00131 2.33421 R7 2.57137 -0.00016 0.00024 0.00003 0.00028 2.57165 R8 2.05871 0.00002 0.00011 -0.00002 0.00009 2.05880 R9 2.76902 -0.00010 0.00072 0.00035 0.00106 2.77009 R10 2.06406 0.00002 0.00037 -0.00024 0.00013 2.06419 R11 2.66685 -0.00007 0.00145 0.00031 0.00176 2.66861 R12 2.66136 -0.00003 0.00033 0.00013 0.00047 2.66183 R13 2.63053 0.00002 0.00040 -0.00009 0.00031 2.63084 R14 2.05782 0.00001 0.00003 0.00002 0.00005 2.05787 R15 2.63866 0.00004 0.00017 0.00017 0.00034 2.63900 R16 2.05495 0.00001 0.00071 -0.00006 0.00065 2.05561 R17 2.63995 -0.00001 0.00129 0.00010 0.00139 2.64134 R18 2.05516 0.00001 0.00029 -0.00003 0.00026 2.05541 R19 2.63418 -0.00001 0.00052 0.00021 0.00072 2.63490 R20 2.05531 0.00001 0.00016 -0.00002 0.00014 2.05545 R21 2.04521 0.00008 0.00086 -0.00018 0.00068 2.04589 A1 1.90555 -0.00002 0.00152 0.00093 0.00245 1.90800 A2 1.92805 -0.00002 0.00033 0.00213 0.00245 1.93050 A3 1.92657 -0.00001 0.00036 0.00029 0.00065 1.92721 A4 1.91515 0.00001 -0.00094 0.00047 -0.00048 1.91468 A5 1.91397 0.00001 -0.00059 -0.00071 -0.00129 1.91268 A6 1.87439 0.00003 -0.00073 -0.00318 -0.00391 1.87048 A7 1.99628 0.00003 0.00146 0.00178 0.00320 1.99948 A8 2.09607 0.00011 -0.00011 0.00010 -0.00006 2.09602 A9 2.19083 -0.00014 -0.00120 -0.00189 -0.00314 2.18769 A10 2.31551 -0.00035 0.00035 -0.00141 -0.00113 2.31438 A11 1.97206 0.00016 0.00036 0.00148 0.00177 1.97382 A12 1.99539 0.00019 -0.00076 -0.00046 -0.00130 1.99409 A13 2.37213 -0.00037 0.00009 -0.00162 -0.00154 2.37059 A14 1.96519 0.00018 -0.00007 0.00103 0.00096 1.96615 A15 1.94577 0.00019 -0.00002 0.00050 0.00048 1.94625 A16 2.01831 0.00013 0.00046 0.00048 0.00093 2.01924 A17 2.20029 -0.00019 -0.00037 -0.00047 -0.00085 2.19944 A18 2.06456 0.00007 -0.00010 -0.00005 -0.00016 2.06440 A19 2.11691 -0.00005 0.00060 0.00021 0.00082 2.11773 A20 2.08176 0.00002 0.00020 0.00002 0.00022 2.08198 A21 2.08451 0.00004 -0.00080 -0.00025 -0.00104 2.08347 A22 2.09215 0.00001 -0.00062 -0.00024 -0.00086 2.09129 A23 2.09175 -0.00001 0.00046 0.00024 0.00070 2.09244 A24 2.09929 0.00000 0.00016 0.00000 0.00016 2.09945 A25 2.08424 0.00000 0.00018 0.00014 0.00032 2.08456 A26 2.09887 0.00001 -0.00065 -0.00036 -0.00101 2.09786 A27 2.10007 -0.00001 0.00047 0.00021 0.00067 2.10074 A28 2.11292 -0.00003 0.00039 0.00005 0.00045 2.11336 A29 2.09135 0.00001 0.00020 0.00016 0.00036 2.09171 A30 2.07892 0.00002 -0.00060 -0.00021 -0.00081 2.07811 A31 2.09557 0.00000 -0.00046 -0.00015 -0.00060 2.09497 A32 2.08235 -0.00001 0.00020 -0.00006 0.00013 2.08248 A33 2.10527 0.00001 0.00026 0.00021 0.00047 2.10573 D1 -3.13645 0.00000 0.00253 0.00086 0.00339 -3.13306 D2 0.00741 0.00001 -0.00064 0.00203 0.00139 0.00880 D3 -1.02888 -0.00001 0.00254 0.00338 0.00592 -1.02296 D4 2.11497 -0.00001 -0.00063 0.00455 0.00392 2.11889 D5 1.04156 0.00001 0.00206 0.00096 0.00302 1.04458 D6 -2.09777 0.00001 -0.00111 0.00213 0.00102 -2.09675 D7 3.03538 -0.00005 -0.01342 -0.07480 -0.08823 2.94715 D8 -0.08111 -0.00003 -0.01051 -0.05370 -0.06420 -0.14532 D9 -0.10862 -0.00006 -0.01005 -0.07604 -0.08610 -0.19471 D10 3.05807 -0.00004 -0.00713 -0.05495 -0.06207 2.99600 D11 0.00568 0.00000 0.00206 0.01031 0.01237 0.01805 D12 -3.11968 0.00002 0.00162 0.01831 0.01992 -3.09976 D13 3.12192 -0.00002 -0.00087 -0.01098 -0.01184 3.11008 D14 -0.00344 0.00000 -0.00131 -0.00298 -0.00428 -0.00772 D15 -3.04916 0.00006 0.00868 0.06046 0.06914 -2.98002 D16 0.10034 0.00006 0.01073 0.06689 0.07763 0.17797 D17 0.07633 0.00004 0.00912 0.05252 0.06164 0.13797 D18 -3.05735 0.00004 0.01117 0.05896 0.07013 -2.98722 D19 3.14059 0.00000 0.00190 0.00152 0.00343 -3.13916 D20 0.00323 0.00000 0.00032 0.00409 0.00441 0.00764 D21 -0.00826 0.00000 0.00002 -0.00439 -0.00437 -0.01263 D22 3.13756 0.00000 -0.00157 -0.00182 -0.00339 3.13417 D23 3.13971 0.00000 -0.00194 -0.00366 -0.00560 3.13411 D24 -0.00197 0.00000 -0.00012 -0.00308 -0.00319 -0.00516 D25 0.00622 0.00000 0.00016 0.00293 0.00309 0.00930 D26 -3.13546 0.00000 0.00198 0.00351 0.00549 -3.12997 D27 0.00554 0.00000 0.00028 0.00277 0.00304 0.00859 D28 -3.13914 0.00000 -0.00055 0.00244 0.00190 -3.13724 D29 -3.14029 0.00000 0.00187 0.00020 0.00206 -3.13822 D30 -0.00178 0.00000 0.00104 -0.00013 0.00092 -0.00087 D31 -0.00067 0.00000 -0.00075 0.00036 -0.00039 -0.00106 D32 3.13889 0.00001 -0.00073 -0.00439 -0.00512 3.13377 D33 -3.13916 0.00000 0.00007 0.00069 0.00077 -3.13840 D34 0.00040 0.00001 0.00010 -0.00406 -0.00396 -0.00357 D35 -0.00129 0.00000 0.00095 -0.00179 -0.00084 -0.00214 D36 3.13771 0.00000 -0.00020 -0.00186 -0.00206 3.13565 D37 -3.14085 -0.00001 0.00093 0.00297 0.00389 -3.13695 D38 -0.00184 -0.00001 -0.00022 0.00290 0.00268 0.00084 D39 -0.00157 0.00000 -0.00065 0.00010 -0.00055 -0.00212 D40 3.14011 0.00000 -0.00250 -0.00049 -0.00299 3.13712 D41 -3.14059 0.00000 0.00049 0.00017 0.00065 -3.13994 D42 0.00108 0.00000 -0.00136 -0.00043 -0.00178 -0.00070 Item Value Threshold Converged? Maximum Force 0.000369 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.235100 0.001800 NO RMS Displacement 0.071661 0.001200 NO Predicted change in Energy=-1.967166D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005991 0.093283 0.010825 2 6 0 0.001184 -0.026926 1.522599 3 6 0 1.345970 -0.098161 2.138737 4 6 0 1.774381 -0.013618 3.427631 5 6 0 1.139243 0.158535 4.737489 6 6 0 2.017812 0.393787 5.817761 7 6 0 1.540769 0.571220 7.113568 8 6 0 0.168252 0.507209 7.363187 9 6 0 -0.711981 0.266179 6.304530 10 6 0 -0.242373 0.091188 5.003375 11 1 0 -0.930209 -0.099248 4.189299 12 1 0 -1.781846 0.209473 6.492301 13 1 0 -0.210589 0.637694 8.374373 14 1 0 2.238470 0.755100 7.927611 15 1 0 3.089726 0.442029 5.631894 16 1 0 2.861871 -0.069086 3.513979 17 1 0 2.146582 -0.198741 1.406723 18 8 0 -1.069352 -0.058489 2.137981 19 1 0 -1.021621 0.147781 -0.350038 20 1 0 0.555460 0.987156 -0.303077 21 1 0 0.508346 -0.770163 -0.439823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516553 0.000000 3 C 2.521944 1.480928 0.000000 4 C 3.848791 2.602605 1.360857 0.000000 5 C 4.861057 3.415420 2.619570 1.465867 0.000000 6 C 6.152905 4.763634 3.772083 2.436793 1.412167 7 C 7.282371 5.829840 5.023441 3.739350 2.444848 8 C 7.365793 5.867341 5.389654 4.282466 2.821114 9 C 6.336884 4.843695 4.660658 3.812719 2.427804 10 C 4.998725 3.491286 3.280982 2.561494 1.408579 11 H 4.286395 2.825600 3.063624 2.811098 2.156292 12 H 6.724537 5.285170 5.369487 4.699864 3.408037 13 H 8.384046 6.887190 6.468966 5.369783 3.908780 14 H 8.252119 6.829436 5.919094 4.588695 3.426523 15 H 6.420862 5.161910 3.941401 2.607014 2.164419 16 H 4.522666 3.485815 2.046972 1.092323 2.125144 17 H 2.572147 2.155383 1.089468 2.063219 3.498054 18 O 2.388345 1.235209 2.415648 3.122824 3.417958 19 H 1.090495 2.140893 3.443831 4.702601 5.527421 20 H 1.095198 2.160712 2.786624 4.050370 5.141471 21 H 1.095893 2.158868 2.793236 4.139131 5.297648 6 7 8 9 10 6 C 0.000000 7 C 1.392181 0.000000 8 C 2.412898 1.396499 0.000000 9 C 2.775788 2.412980 1.397734 0.000000 10 C 2.421411 2.804093 2.431131 1.394330 0.000000 11 H 3.403792 3.886722 3.412913 2.157629 1.082637 12 H 3.863467 3.399500 2.156380 1.087697 2.144963 13 H 3.400224 2.159005 1.087678 2.161867 3.415158 14 H 2.151906 1.087780 2.160052 3.402734 3.891852 15 H 1.088978 2.147397 3.396562 3.864755 3.408960 16 H 2.496818 3.887460 4.733297 4.546647 3.446784 17 H 4.452520 5.790331 6.315981 5.689995 4.327479 18 O 4.824513 5.653824 5.399487 4.194431 2.986098 19 H 6.880438 7.902566 7.812735 6.662820 5.410126 20 H 6.321015 7.493361 7.691027 6.766586 5.440380 21 H 6.541455 7.740731 7.914184 6.931775 5.561826 11 12 13 14 15 11 H 0.000000 12 H 2.474755 0.000000 13 H 4.309963 2.488859 0.000000 14 H 4.974476 4.303576 2.492242 0.000000 15 H 4.305106 4.952433 4.295527 2.468393 0.000000 16 H 3.851862 5.523776 5.793356 4.532996 2.190598 17 H 4.149611 6.439122 7.402974 6.590921 4.376320 18 O 2.056436 4.420357 6.333619 6.717397 5.454895 19 H 4.546973 6.884719 8.775713 8.917202 7.264521 20 H 4.854784 7.228067 8.718205 8.404201 6.476384 21 H 4.893704 7.366071 8.954830 8.679499 6.708105 16 17 18 19 20 16 H 0.000000 17 H 2.229121 0.000000 18 O 4.165093 3.301006 0.000000 19 H 5.482625 3.639202 2.497011 0.000000 20 H 4.583132 2.619434 3.113222 1.787159 0.000000 21 H 4.654368 2.533786 3.104946 1.786472 1.763260 21 21 H 0.000000 Stoichiometry C10H10O Framework group C1[X(C10H10O)] Deg. of freedom 57 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 -4.044413 -0.070092 0.230934 2 6 0 -2.555898 -0.245016 -0.000709 3 6 0 -1.801933 1.021702 -0.142522 4 6 0 -0.470876 1.304286 -0.161631 5 6 0 0.769923 0.528604 -0.075015 6 6 0 1.955438 1.283376 0.063151 7 6 0 3.200200 0.666415 0.153110 8 6 0 3.290887 -0.725987 0.096524 9 6 0 2.126171 -1.484886 -0.048971 10 6 0 0.875471 -0.874691 -0.135961 11 1 0 -0.021759 -1.469209 -0.252713 12 1 0 2.189602 -2.569562 -0.099366 13 1 0 4.260910 -1.214054 0.158895 14 1 0 4.097993 1.270671 0.263144 15 1 0 1.893480 2.369787 0.104927 16 1 0 -0.269193 2.374687 -0.243699 17 1 0 -2.446380 1.897997 -0.203635 18 8 0 -2.066885 -1.377872 -0.057665 19 1 0 -4.511583 -1.050333 0.331227 20 1 0 -4.227095 0.520252 1.135135 21 1 0 -4.500721 0.470479 -0.606054 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0263456 0.5831240 0.4927959 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 348 primitive gaussians, 185 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 535.9769094704 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 185 RedAO= T EigKep= 4.53D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "/scratch/webmo-13362/200528/Gau-16405.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000392 -0.000234 -0.000350 Ang= 0.07 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -459.347520115 A.U. after 14 cycles NFock= 14 Conv=0.45D-08 -V/T= 2.0023 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 12 185 NBasis= 185 NAE= 39 NBE= 39 NFC= 11 NFV= 0 NROrb= 174 NOA= 28 NOB= 28 NVA= 146 NVB= 146 **** Warning!!: The largest alpha MO coefficient is 0.10022184D+02 Disk-based method using ON**2 memory for 28 occupieds at a time. Estimated scratch disk usage= 308709424 words. Actual scratch disk usage= 286264880 words. GetIJB would need an additional 47605120 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 12 to 39 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7013055913D-01 E2= -0.1913058306D+00 alpha-beta T2 = 0.3748052031D+00 E2= -0.1059895962D+01 beta-beta T2 = 0.7013055913D-01 E2= -0.1913058306D+00 ANorm= 0.1230880303D+01 E2 = -0.1442507624D+01 EUMP2 = -0.46079002773895D+03 IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.43D-03 Max=8.41D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.50D-03 Max=3.42D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=5.98D-04 Max=1.19D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.02D-04 Max=1.04D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.79D-05 Max=1.85D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.68D-05 Max=1.13D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.45D-05 Max=4.88D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=5.15D-06 Max=2.05D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.06D-06 Max=4.97D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=6.62D-07 Max=2.12D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.90D-07 Max=4.02D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.37D-08 Max=9.56D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.32D-08 Max=1.86D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=3.97D-09 Max=4.58D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.05D-09 Max=1.81D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=2.99D-10 Max=8.44D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=1.02D-10 Max=2.01D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 0 RMS=3.73D-11 Max=6.78D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 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 0.000874870 -0.000427719 -0.000587672 2 6 -0.001112946 0.000519882 0.001002004 3 6 0.000261407 0.000139006 -0.000122461 4 6 -0.000210286 -0.000224242 -0.000011671 5 6 0.000112568 0.000202241 0.000524168 6 6 -0.000224174 -0.000046862 -0.000538394 7 6 -0.000257025 0.000023891 -0.000271520 8 6 -0.000262270 -0.000222218 -0.000344812 9 6 0.000217707 0.000081303 0.000204939 10 6 0.000418053 -0.000094344 -0.000044055 11 1 0.000017982 0.000120571 -0.000045095 12 1 0.000067382 -0.000031085 0.000100538 13 1 -0.000135608 0.000119519 -0.000167025 14 1 -0.000124686 -0.000099837 -0.000209209 15 1 -0.000010086 -0.000009159 -0.000162354 16 1 -0.000043284 -0.000011318 -0.000016977 17 1 -0.000117315 -0.000070691 -0.000215891 18 8 0.000962719 -0.000198658 -0.000147354 19 1 0.000019777 -0.000020763 0.000328909 20 1 -0.000142323 0.000089548 0.000356687 21 1 -0.000312464 0.000160934 0.000367245 ------------------------------------------------------------------- Cartesian Forces: Max 0.001112946 RMS 0.000335731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002078675 RMS 0.000482045 Search for a local minimum. Step number 6 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.10D-05 DEPred=-1.97D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 2.09D-01 DXNew= 2.5227D-01 6.2788D-01 Trust test= 1.07D+00 RLast= 2.09D-01 DXMaxT set to 2.52D-01 ITU= 1 1 1 -1 1 0 Eigenvalues --- 0.00017 0.00499 0.01110 0.01742 0.01799 Eigenvalues --- 0.01927 0.01974 0.02051 0.02073 0.02114 Eigenvalues --- 0.02136 0.02142 0.02160 0.02194 0.02506 Eigenvalues --- 0.03589 0.07320 0.07448 0.15995 0.15997 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16007 Eigenvalues --- 0.16011 0.16415 0.16924 0.22000 0.22003 Eigenvalues --- 0.22215 0.23435 0.24631 0.24996 0.26766 Eigenvalues --- 0.30319 0.34029 0.34246 0.34438 0.34544 Eigenvalues --- 0.34672 0.34879 0.34978 0.35008 0.35050 Eigenvalues --- 0.35072 0.35383 0.36112 0.40959 0.41514 Eigenvalues --- 0.44979 0.45843 0.46590 0.46840 0.51053 Eigenvalues --- 0.88949 1.86221 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.01372571D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.13645 0.00000 -1.39618 0.40950 0.85023 Iteration 1 RMS(Cart)= 0.19341500 RMS(Int)= 0.01446002 Iteration 2 RMS(Cart)= 0.04687935 RMS(Int)= 0.00057832 Iteration 3 RMS(Cart)= 0.00107692 RMS(Int)= 0.00012697 Iteration 4 RMS(Cart)= 0.00000047 RMS(Int)= 0.00012697 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86587 -0.00048 -0.00068 -0.00806 -0.00873 2.85714 R2 2.06074 -0.00013 -0.00012 -0.00155 -0.00167 2.05906 R3 2.06963 -0.00010 -0.00006 -0.00230 -0.00236 2.06726 R4 2.07094 -0.00042 -0.00018 -0.00233 -0.00250 2.06843 R5 2.79855 -0.00081 -0.00035 -0.00138 -0.00173 2.79682 R6 2.33421 -0.00090 -0.00008 0.00184 0.00176 2.33597 R7 2.57165 -0.00108 -0.00005 -0.00034 -0.00039 2.57126 R8 2.05880 0.00007 0.00003 -0.00044 -0.00041 2.05839 R9 2.77009 -0.00077 -0.00013 0.00117 0.00104 2.77113 R10 2.06419 -0.00004 -0.00005 -0.00139 -0.00144 2.06275 R11 2.66861 -0.00116 -0.00040 0.00039 -0.00001 2.66860 R12 2.66183 -0.00042 -0.00005 -0.00007 -0.00012 2.66171 R13 2.63084 -0.00014 -0.00008 -0.00074 -0.00081 2.63003 R14 2.05787 0.00002 0.00003 -0.00021 -0.00018 2.05769 R15 2.63900 0.00004 0.00002 0.00015 0.00017 2.63917 R16 2.05561 -0.00025 -0.00014 -0.00091 -0.00105 2.05455 R17 2.64134 -0.00080 -0.00033 -0.00052 -0.00084 2.64050 R18 2.05541 -0.00009 -0.00004 -0.00054 -0.00058 2.05483 R19 2.63490 -0.00035 -0.00008 0.00036 0.00028 2.63518 R20 2.05545 -0.00005 -0.00002 -0.00033 -0.00035 2.05510 R21 2.04589 0.00000 -0.00019 -0.00163 -0.00181 2.04407 A1 1.90800 -0.00038 -0.00037 0.00276 0.00237 1.91037 A2 1.93050 -0.00035 0.00002 0.00742 0.00743 1.93793 A3 1.92721 -0.00014 -0.00005 0.00050 0.00045 1.92767 A4 1.91468 0.00026 0.00024 0.00256 0.00276 1.91744 A5 1.91268 0.00021 0.00010 -0.00232 -0.00222 1.91046 A6 1.87048 0.00041 0.00008 -0.01118 -0.01110 1.85938 A7 1.99948 -0.00039 -0.00037 0.00611 0.00578 2.00526 A8 2.09602 0.00062 0.00000 0.00070 0.00074 2.09676 A9 2.18769 -0.00024 0.00024 -0.00681 -0.00653 2.18116 A10 2.31438 -0.00206 -0.00001 -0.00863 -0.00934 2.30504 A11 1.97382 0.00078 -0.00012 0.00590 0.00508 1.97891 A12 1.99409 0.00127 0.00005 0.00009 -0.00055 1.99353 A13 2.37059 -0.00208 0.00012 -0.00918 -0.00915 2.36144 A14 1.96615 0.00102 -0.00005 0.00553 0.00538 1.97153 A15 1.94625 0.00105 -0.00009 0.00319 0.00300 1.94925 A16 2.01924 0.00055 -0.00030 0.00277 0.00241 2.02164 A17 2.19944 -0.00095 0.00027 -0.00301 -0.00281 2.19663 A18 2.06440 0.00039 0.00002 -0.00007 -0.00012 2.06428 A19 2.11773 -0.00046 -0.00015 0.00036 0.00020 2.11792 A20 2.08198 0.00006 -0.00009 0.00009 -0.00002 2.08196 A21 2.08347 0.00039 0.00023 -0.00050 -0.00029 2.08318 A22 2.09129 0.00022 0.00016 -0.00061 -0.00044 2.09085 A23 2.09244 -0.00016 -0.00012 0.00074 0.00062 2.09306 A24 2.09945 -0.00007 -0.00004 -0.00014 -0.00018 2.09926 A25 2.08456 -0.00003 -0.00006 0.00057 0.00046 2.08503 A26 2.09786 0.00018 0.00017 -0.00112 -0.00100 2.09686 A27 2.10074 -0.00016 -0.00011 0.00043 0.00027 2.10101 A28 2.11336 -0.00025 -0.00010 -0.00008 -0.00018 2.11318 A29 2.09171 0.00002 -0.00004 0.00045 0.00040 2.09211 A30 2.07811 0.00023 0.00015 -0.00037 -0.00022 2.07788 A31 2.09497 0.00012 0.00012 -0.00035 -0.00023 2.09474 A32 2.08248 -0.00010 -0.00002 -0.00035 -0.00038 2.08210 A33 2.10573 -0.00002 -0.00010 0.00070 0.00060 2.10634 D1 -3.13306 -0.00003 -0.00094 0.00374 0.00279 -3.13027 D2 0.00880 0.00008 0.00113 0.00605 0.00717 0.01597 D3 -1.02296 -0.00017 -0.00087 0.01341 0.01255 -1.01041 D4 2.11889 -0.00006 0.00120 0.01572 0.01694 2.13583 D5 1.04458 0.00003 -0.00079 0.00453 0.00373 1.04831 D6 -2.09675 0.00015 0.00128 0.00684 0.00812 -2.08863 D7 2.94715 0.00005 -0.00627 -0.26880 -0.27510 2.67205 D8 -0.14532 0.00000 -0.00410 -0.19658 -0.20066 -0.34598 D9 -0.19471 -0.00007 -0.00847 -0.27124 -0.27973 -0.47445 D10 2.99600 -0.00013 -0.00630 -0.19903 -0.20529 2.79071 D11 0.01805 -0.00010 0.00068 0.03419 0.03480 0.05285 D12 -3.09976 -0.00004 0.00226 0.06167 0.06388 -3.03588 D13 3.11008 -0.00006 -0.00151 -0.03855 -0.04000 3.07008 D14 -0.00772 0.00001 0.00007 -0.01106 -0.01093 -0.01865 D15 -2.98002 0.00009 0.00651 0.21610 0.22260 -2.75742 D16 0.17797 0.00002 0.00669 0.23847 0.24514 0.42311 D17 0.13797 0.00002 0.00494 0.18886 0.19381 0.33178 D18 -2.98722 -0.00004 0.00512 0.21123 0.21636 -2.77086 D19 -3.13916 -0.00006 -0.00024 0.00298 0.00277 -3.13639 D20 0.00764 -0.00003 0.00029 0.01431 0.01463 0.02227 D21 -0.01263 -0.00001 -0.00041 -0.01760 -0.01801 -0.03064 D22 3.13417 0.00002 0.00012 -0.00626 -0.00615 3.12802 D23 3.13411 0.00007 0.00003 -0.01106 -0.01101 3.12311 D24 -0.00516 0.00000 -0.00036 -0.01043 -0.01076 -0.01592 D25 0.00930 0.00000 0.00022 0.01180 0.01201 0.02132 D26 -3.12997 -0.00007 -0.00017 0.01243 0.01226 -3.11771 D27 0.00859 0.00000 0.00023 0.01076 0.01099 0.01958 D28 -3.13724 0.00000 0.00035 0.00945 0.00981 -3.12744 D29 -3.13822 -0.00002 -0.00030 -0.00058 -0.00087 -3.13909 D30 -0.00087 -0.00002 -0.00018 -0.00189 -0.00206 -0.00292 D31 -0.00106 0.00000 0.00014 0.00205 0.00219 0.00113 D32 3.13377 0.00007 -0.00001 -0.01648 -0.01649 3.11729 D33 -3.13840 0.00001 0.00002 0.00336 0.00338 -3.13502 D34 -0.00357 0.00007 -0.00013 -0.01517 -0.01530 -0.01886 D35 -0.00214 -0.00001 -0.00033 -0.00771 -0.00804 -0.01018 D36 3.13565 0.00001 -0.00001 -0.00830 -0.00831 3.12734 D37 -3.13695 -0.00008 -0.00018 0.01086 0.01069 -3.12627 D38 0.00084 -0.00005 0.00014 0.01027 0.01041 0.01125 D39 -0.00212 0.00001 0.00014 0.00060 0.00075 -0.00138 D40 3.13712 0.00009 0.00054 -0.00005 0.00050 3.13762 D41 -3.13994 -0.00001 -0.00017 0.00118 0.00102 -3.13893 D42 -0.00070 0.00006 0.00022 0.00054 0.00077 0.00007 Item Value Threshold Converged? Maximum Force 0.002079 0.000450 NO RMS Force 0.000482 0.000300 NO Maximum Displacement 0.730519 0.001800 NO RMS Displacement 0.230282 0.001200 NO Predicted change in Energy=-4.576670D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050199 0.329616 0.076100 2 6 0 0.000279 -0.090115 1.527745 3 6 0 1.319797 -0.340198 2.149652 4 6 0 1.750138 -0.261010 3.438026 5 6 0 1.123229 0.036004 4.729980 6 6 0 1.994296 0.479811 5.749039 7 6 0 1.522348 0.788143 7.021505 8 6 0 0.165067 0.637047 7.313767 9 6 0 -0.704282 0.175439 6.322016 10 6 0 -0.240854 -0.125397 5.041664 11 1 0 -0.918820 -0.485822 4.279770 12 1 0 -1.760111 0.042672 6.546259 13 1 0 -0.205932 0.854676 8.312452 14 1 0 2.211581 1.140496 7.784957 15 1 0 3.054278 0.598024 5.529657 16 1 0 2.826229 -0.414612 3.537729 17 1 0 2.111527 -0.524280 1.424570 18 8 0 -1.087579 -0.205740 2.103278 19 1 0 -0.962697 0.500554 -0.287315 20 1 0 0.648345 1.236836 -0.049982 21 1 0 0.529052 -0.445945 -0.529941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511932 0.000000 3 C 2.521933 1.480013 0.000000 4 C 3.813289 2.596226 1.360651 0.000000 5 C 4.784997 3.395767 2.615006 1.466417 0.000000 6 C 5.998692 4.703217 3.752726 2.439101 1.412163 7 C 7.114500 5.767966 5.004911 3.740847 2.444606 8 C 7.245103 5.833864 5.381123 4.282560 2.820511 9 C 6.293208 4.853036 4.665983 3.812094 2.427718 10 C 4.994854 3.522360 3.293251 2.560097 1.408517 11 H 4.390305 2.928305 3.093544 2.807563 2.155215 12 H 6.724768 5.319970 5.381688 4.698423 3.407721 13 H 8.257044 6.853277 6.460315 5.369450 3.907813 14 H 8.047085 6.749590 5.894438 4.590530 3.425974 15 H 6.231999 5.080920 3.913197 2.610295 2.164324 16 H 4.499232 3.483005 2.049788 1.091561 2.127141 17 H 2.607025 2.157895 1.089251 2.062503 3.495195 18 O 2.385497 1.236140 2.411574 3.136438 3.441755 19 H 1.089610 2.137909 3.443175 4.670934 5.453452 20 H 1.093949 2.161020 2.788597 3.952681 4.951317 21 H 1.094568 2.154133 2.795833 4.155721 5.315270 6 7 8 9 10 6 C 0.000000 7 C 1.391752 0.000000 8 C 2.412296 1.396588 0.000000 9 C 2.775476 2.413001 1.397291 0.000000 10 C 2.421271 2.804141 2.430750 1.394478 0.000000 11 H 3.402564 3.885794 3.411859 2.157327 1.081677 12 H 3.862929 3.399430 2.156076 1.087514 2.144806 13 H 3.398914 2.158223 1.087371 2.161378 3.414647 14 H 2.151437 1.087223 2.159560 3.402028 3.891347 15 H 1.088882 2.146757 3.395896 3.864348 3.408720 16 H 2.526262 3.909402 4.737745 4.534856 3.428187 17 H 4.441056 5.778864 6.310311 5.692395 4.333149 18 O 4.822811 5.655836 5.424814 4.253230 3.059005 19 H 6.721742 7.725090 7.685501 6.622366 5.413953 20 H 6.001109 7.139407 7.403924 6.599888 5.345204 21 H 6.513798 7.715825 7.926481 6.989745 5.633675 11 12 13 14 15 11 H 0.000000 12 H 2.474681 0.000000 13 H 4.309021 2.488827 0.000000 14 H 4.972993 4.302782 2.490847 0.000000 15 H 4.303771 4.951791 4.294041 2.467953 0.000000 16 H 3.818519 5.504078 5.796816 4.564548 2.246156 17 H 4.163730 6.445363 7.396963 6.575410 4.358909 18 O 2.200919 4.500454 6.360474 6.706586 5.435171 19 H 4.672593 6.895162 8.640260 8.697537 7.069848 20 H 4.916331 7.122996 8.414638 7.989947 6.109743 21 H 5.023071 7.453296 8.967705 8.630483 6.647207 16 17 18 19 20 16 H 0.000000 17 H 2.233443 0.000000 18 O 4.173628 3.285786 0.000000 19 H 5.461177 3.664927 2.495873 0.000000 20 H 4.510224 2.723367 3.119453 1.787148 0.000000 21 H 4.671610 2.516044 3.099199 1.783267 1.753951 21 21 H 0.000000 Stoichiometry C10H10O Framework group C1[X(C10H10O)] Deg. of freedom 57 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 -3.939496 -0.039267 0.544316 2 6 0 -2.543835 -0.256238 0.004881 3 6 0 -1.811444 0.981586 -0.344165 4 6 0 -0.483100 1.272725 -0.390125 5 6 0 0.757101 0.518524 -0.181658 6 6 0 1.897085 1.286331 0.142551 7 6 0 3.135238 0.688534 0.358398 8 6 0 3.269019 -0.695845 0.231690 9 6 0 2.154695 -1.465357 -0.112627 10 6 0 0.908499 -0.874979 -0.320033 11 1 0 0.050868 -1.476338 -0.589964 12 1 0 2.254341 -2.542335 -0.226093 13 1 0 4.238561 -1.166260 0.376857 14 1 0 3.994881 1.300709 0.619756 15 1 0 1.801405 2.366528 0.240965 16 1 0 -0.285006 2.327380 -0.590043 17 1 0 -2.462869 1.841584 -0.494217 18 8 0 -2.098062 -1.402398 -0.120203 19 1 0 -4.390654 -1.002276 0.781632 20 1 0 -3.921577 0.592835 1.436981 21 1 0 -4.558025 0.481277 -0.193612 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8692556 0.5886509 0.5035709 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 348 primitive gaussians, 185 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 536.0928490723 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 185 RedAO= T EigKep= 4.62D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "/scratch/webmo-13362/200528/Gau-16405.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.004440 -0.000993 -0.002772 Ang= 0.61 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -459.346909154 A.U. after 16 cycles NFock= 16 Conv=0.86D-08 -V/T= 2.0023 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 12 185 NBasis= 185 NAE= 39 NBE= 39 NFC= 11 NFV= 0 NROrb= 174 NOA= 28 NOB= 28 NVA= 146 NVB= 146 Disk-based method using ON**2 memory for 28 occupieds at a time. Estimated scratch disk usage= 309127387 words. Actual scratch disk usage= 286642395 words. GetIJB would need an additional 47606692 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 12 to 39 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7007694702D-01 E2= -0.1912449362D+00 alpha-beta T2 = 0.3750587797D+00 E2= -0.1060298670D+01 beta-beta T2 = 0.7007694702D-01 E2= -0.1912449362D+00 ANorm= 0.1230939752D+01 E2 = -0.1442788542D+01 EUMP2 = -0.46078969769611D+03 IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.38D-03 Max=7.45D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.48D-03 Max=3.13D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=5.76D-04 Max=9.88D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.85D-04 Max=9.40D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.44D-05 Max=1.76D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.53D-05 Max=1.07D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.40D-05 Max=4.74D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=5.10D-06 Max=2.05D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.01D-06 Max=4.73D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=6.48D-07 Max=2.01D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.92D-07 Max=4.08D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.36D-08 Max=1.03D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.43D-08 Max=1.68D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=4.74D-09 Max=8.15D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.53D-09 Max=3.28D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=6.96D-10 Max=1.66D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.82D-10 Max=6.80D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=8.21D-11 Max=1.65D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=2.51D-11 Max=4.71D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 18 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 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 0.002049442 -0.000321370 -0.002833622 2 6 -0.005008785 -0.000072920 0.004163340 3 6 0.002653074 0.001303908 0.001391511 4 6 -0.000470521 -0.000846200 -0.001844993 5 6 -0.000795696 0.000743467 0.001710151 6 6 -0.000247180 0.000097669 -0.001324569 7 6 -0.000806954 0.000097734 -0.000419772 8 6 0.000011888 -0.001192554 -0.000143203 9 6 -0.000550946 0.000244734 0.000106975 10 6 0.002180949 0.000547619 -0.001412571 11 1 -0.001127615 -0.000108583 -0.001701232 12 1 -0.000012140 -0.000084042 0.000196058 13 1 -0.000433665 0.000547363 -0.000205024 14 1 0.000174853 -0.000171545 0.000096834 15 1 0.000086148 -0.000229784 -0.000303065 16 1 0.000396744 -0.000289425 -0.000013160 17 1 -0.000099986 -0.000291260 -0.000790426 18 8 0.002896042 -0.000079584 0.002021546 19 1 -0.000585599 0.000145014 0.000339578 20 1 -0.000106644 0.001164339 0.001033056 21 1 -0.000203409 -0.001204581 -0.000067413 ------------------------------------------------------------------- Cartesian Forces: Max 0.005008785 RMS 0.001310786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012454918 RMS 0.002489873 Search for a local minimum. Step number 7 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 7 6 DE= 3.30D-04 DEPred=-4.58D-05 R=-7.21D+00 Trust test=-7.21D+00 RLast= 6.64D-01 DXMaxT set to 1.26D-01 ITU= -1 1 1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00211 0.00499 0.01126 0.01745 0.01842 Eigenvalues --- 0.01950 0.01980 0.02051 0.02072 0.02113 Eigenvalues --- 0.02133 0.02142 0.02160 0.02201 0.02516 Eigenvalues --- 0.03697 0.07284 0.07425 0.15947 0.15966 Eigenvalues --- 0.15995 0.15996 0.15998 0.16000 0.16000 Eigenvalues --- 0.16009 0.16435 0.16968 0.22000 0.22015 Eigenvalues --- 0.22201 0.23427 0.24598 0.24986 0.26540 Eigenvalues --- 0.29551 0.33479 0.34084 0.34425 0.34601 Eigenvalues --- 0.34648 0.34874 0.34931 0.35013 0.35050 Eigenvalues --- 0.35068 0.35356 0.36278 0.41010 0.41513 Eigenvalues --- 0.45006 0.45726 0.46530 0.46659 0.51138 Eigenvalues --- 0.89263 1.97975 RFO step: Lambda=-5.87623727D-05 EMin= 2.10881789D-03 Quartic linear search produced a step of -0.78253. Iteration 1 RMS(Cart)= 0.16090664 RMS(Int)= 0.00578061 Iteration 2 RMS(Cart)= 0.01326349 RMS(Int)= 0.00004507 Iteration 3 RMS(Cart)= 0.00007133 RMS(Int)= 0.00002868 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002868 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85714 0.00145 0.00683 -0.00368 0.00316 2.86029 R2 2.05906 0.00045 0.00131 -0.00093 0.00038 2.05944 R3 2.06726 0.00079 0.00185 -0.00143 0.00041 2.06768 R4 2.06843 0.00080 0.00196 -0.00236 -0.00040 2.06804 R5 2.79682 -0.00116 0.00135 -0.00129 0.00007 2.79689 R6 2.33597 -0.00160 -0.00138 -0.00037 -0.00175 2.33422 R7 2.57126 -0.00552 0.00030 -0.00067 -0.00037 2.57089 R8 2.05839 0.00050 0.00032 -0.00023 0.00009 2.05847 R9 2.77113 -0.00225 -0.00081 -0.00015 -0.00097 2.77016 R10 2.06275 0.00043 0.00113 -0.00069 0.00043 2.06318 R11 2.66860 -0.00219 0.00001 -0.00136 -0.00135 2.66725 R12 2.66171 -0.00153 0.00009 -0.00054 -0.00044 2.66127 R13 2.63003 0.00041 0.00063 -0.00053 0.00011 2.63013 R14 2.05769 0.00012 0.00014 -0.00012 0.00002 2.05771 R15 2.63917 0.00077 -0.00013 -0.00015 -0.00029 2.63888 R16 2.05455 0.00012 0.00082 -0.00091 -0.00009 2.05447 R17 2.64050 -0.00048 0.00066 -0.00134 -0.00069 2.63981 R18 2.05483 0.00007 0.00045 -0.00044 0.00001 2.05484 R19 2.63518 -0.00033 -0.00022 -0.00037 -0.00059 2.63459 R20 2.05510 0.00006 0.00027 -0.00025 0.00003 2.05513 R21 2.04407 0.00194 0.00142 -0.00120 0.00022 2.04430 A1 1.91037 -0.00058 -0.00186 -0.00084 -0.00269 1.90768 A2 1.93793 -0.00121 -0.00581 0.00093 -0.00488 1.93305 A3 1.92767 -0.00033 -0.00035 -0.00001 -0.00037 1.92730 A4 1.91744 0.00041 -0.00216 0.00150 -0.00065 1.91678 A5 1.91046 0.00039 0.00174 0.00013 0.00187 1.91233 A6 1.85938 0.00138 0.00869 -0.00170 0.00698 1.86636 A7 2.00526 0.00040 -0.00452 0.00000 -0.00452 2.00074 A8 2.09676 0.00340 -0.00058 0.00070 0.00012 2.09688 A9 2.18116 -0.00380 0.00511 -0.00071 0.00440 2.18556 A10 2.30504 -0.01143 0.00731 -0.00388 0.00358 2.30863 A11 1.97891 0.00508 -0.00398 0.00178 -0.00203 1.97687 A12 1.99353 0.00638 0.00043 0.00186 0.00245 1.99598 A13 2.36144 -0.01245 0.00716 -0.00414 0.00304 2.36448 A14 1.97153 0.00617 -0.00421 0.00246 -0.00174 1.96979 A15 1.94925 0.00629 -0.00234 0.00170 -0.00063 1.94861 A16 2.02164 0.00440 -0.00188 0.00086 -0.00101 2.02063 A17 2.19663 -0.00641 0.00220 -0.00109 0.00111 2.19774 A18 2.06428 0.00203 0.00009 0.00025 0.00035 2.06463 A19 2.11792 -0.00165 -0.00015 -0.00062 -0.00077 2.11716 A20 2.08196 0.00047 0.00002 -0.00015 -0.00012 2.08184 A21 2.08318 0.00118 0.00023 0.00072 0.00096 2.08414 A22 2.09085 0.00031 0.00035 0.00046 0.00080 2.09165 A23 2.09306 -0.00024 -0.00048 -0.00026 -0.00074 2.09232 A24 2.09926 -0.00007 0.00014 -0.00020 -0.00005 2.09921 A25 2.08503 0.00021 -0.00036 0.00003 -0.00032 2.08471 A26 2.09686 0.00023 0.00078 0.00031 0.00112 2.09798 A27 2.10101 -0.00043 -0.00021 -0.00041 -0.00060 2.10041 A28 2.11318 -0.00088 0.00014 -0.00052 -0.00038 2.11281 A29 2.09211 0.00028 -0.00032 -0.00006 -0.00038 2.09173 A30 2.07788 0.00060 0.00018 0.00058 0.00076 2.07864 A31 2.09474 -0.00002 0.00018 0.00037 0.00055 2.09529 A32 2.08210 -0.00025 0.00029 -0.00022 0.00007 2.08217 A33 2.10634 0.00027 -0.00047 -0.00014 -0.00062 2.10572 D1 -3.13027 0.00025 -0.00218 -0.00137 -0.00354 -3.13381 D2 0.01597 0.00014 -0.00561 0.00092 -0.00469 0.01128 D3 -1.01041 -0.00040 -0.00982 0.00055 -0.00927 -1.01968 D4 2.13583 -0.00051 -0.01326 0.00284 -0.01042 2.12541 D5 1.04831 0.00035 -0.00292 -0.00099 -0.00390 1.04441 D6 -2.08863 0.00023 -0.00635 0.00130 -0.00505 -2.09369 D7 2.67205 0.00088 0.21527 -0.02588 0.18940 2.86145 D8 -0.34598 -0.00009 0.15702 -0.02353 0.13349 -0.21249 D9 -0.47445 0.00102 0.21890 -0.02830 0.19060 -0.28384 D10 2.79071 0.00005 0.16065 -0.02594 0.13470 2.92540 D11 0.05285 -0.00072 -0.02723 0.00122 -0.02600 0.02685 D12 -3.03588 -0.00115 -0.04999 0.00075 -0.04923 -3.08511 D13 3.07008 0.00017 0.03130 -0.00116 0.03014 3.10022 D14 -0.01865 -0.00026 0.00855 -0.00163 0.00691 -0.01174 D15 -2.75742 -0.00081 -0.17419 0.01774 -0.15645 -2.91387 D16 0.42311 -0.00128 -0.19183 0.01727 -0.17455 0.24856 D17 0.33178 -0.00038 -0.15166 0.01822 -0.13345 0.19834 D18 -2.77086 -0.00085 -0.16931 0.01776 -0.15155 -2.92241 D19 -3.13639 0.00002 -0.00217 -0.00169 -0.00388 -3.14027 D20 0.02227 -0.00017 -0.01144 0.00138 -0.01008 0.01219 D21 -0.03064 0.00024 0.01409 -0.00130 0.01279 -0.01785 D22 3.12802 0.00005 0.00481 0.00178 0.00659 3.13461 D23 3.12311 0.00032 0.00861 0.00088 0.00948 3.13259 D24 -0.01592 0.00004 0.00842 -0.00214 0.00627 -0.00965 D25 0.02132 -0.00020 -0.00940 0.00040 -0.00901 0.01231 D26 -3.11771 -0.00048 -0.00959 -0.00262 -0.01222 -3.12993 D27 0.01958 -0.00009 -0.00860 0.00076 -0.00784 0.01174 D28 -3.12744 -0.00014 -0.00767 0.00175 -0.00593 -3.13336 D29 -3.13909 0.00009 0.00068 -0.00232 -0.00165 -3.14074 D30 -0.00292 0.00004 0.00161 -0.00134 0.00027 -0.00266 D31 0.00113 -0.00012 -0.00171 0.00070 -0.00101 0.00012 D32 3.11729 0.00030 0.01290 -0.00241 0.01050 3.12778 D33 -3.13502 -0.00007 -0.00264 -0.00028 -0.00293 -3.13795 D34 -0.01886 0.00035 0.01197 -0.00339 0.00858 -0.01029 D35 -0.01018 0.00015 0.00629 -0.00162 0.00467 -0.00551 D36 3.12734 0.00021 0.00650 -0.00026 0.00625 3.13359 D37 -3.12627 -0.00029 -0.00836 0.00148 -0.00688 -3.13315 D38 0.01125 -0.00022 -0.00815 0.00285 -0.00530 0.00595 D39 -0.00138 0.00004 -0.00058 0.00107 0.00048 -0.00089 D40 3.13762 0.00033 -0.00039 0.00413 0.00373 3.14135 D41 -3.13893 -0.00003 -0.00079 -0.00028 -0.00108 -3.14001 D42 0.00007 0.00026 -0.00060 0.00278 0.00217 0.00224 Item Value Threshold Converged? Maximum Force 0.012455 0.000450 NO RMS Force 0.002490 0.000300 NO Maximum Displacement 0.515378 0.001800 NO RMS Displacement 0.160733 0.001200 NO Predicted change in Energy=-1.887966D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009231 0.167880 0.034425 2 6 0 0.003709 -0.049398 1.532340 3 6 0 1.346333 -0.173726 2.142623 4 6 0 1.777552 -0.090768 3.430259 5 6 0 1.141232 0.119433 4.734019 6 6 0 2.014338 0.418068 5.802049 7 6 0 1.533394 0.637412 7.089570 8 6 0 0.163156 0.549202 7.343932 9 6 0 -0.710834 0.240574 6.298804 10 6 0 -0.237526 0.025762 5.005155 11 1 0 -0.920238 -0.213095 4.200710 12 1 0 -1.778406 0.162861 6.491067 13 1 0 -0.217716 0.706783 8.350160 14 1 0 2.226052 0.873423 7.893608 15 1 0 3.084201 0.487843 5.611739 16 1 0 2.862012 -0.178743 3.520887 17 1 0 2.141935 -0.301850 1.409705 18 8 0 -1.066455 -0.113731 2.145825 19 1 0 -1.017400 0.254857 -0.320753 20 1 0 0.569179 1.071627 -0.224231 21 1 0 0.502337 -0.668211 -0.470966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513602 0.000000 3 C 2.519730 1.480048 0.000000 4 C 3.837388 2.598140 1.360455 0.000000 5 C 4.834249 3.401942 2.615978 1.465905 0.000000 6 C 6.111345 4.742528 3.766676 2.437287 1.411448 7 C 7.233160 5.804692 5.016494 3.739039 2.443504 8 C 7.321065 5.844514 5.382950 4.281667 2.820103 9 C 6.306047 4.828440 4.655902 3.811876 2.427627 10 C 4.978880 3.481994 3.277574 2.560159 1.408283 11 H 4.285673 2.828546 3.061800 2.808315 2.155146 12 H 6.699545 5.273515 5.365282 4.698693 3.407842 13 H 8.336268 6.863199 6.461815 5.368669 3.907453 14 H 8.196270 6.801186 5.911366 4.588278 3.424666 15 H 6.376852 5.139995 3.936067 2.607868 2.163619 16 H 4.518177 3.484386 2.048638 1.091790 2.126425 17 H 2.580788 2.156567 1.089297 2.063970 3.497135 18 O 2.386298 1.235214 2.413537 3.120686 3.409839 19 H 1.089811 2.137566 3.440806 4.690556 5.498069 20 H 1.094168 2.159165 2.785116 4.020775 5.081158 21 H 1.094358 2.155179 2.790644 4.144777 5.302871 6 7 8 9 10 6 C 0.000000 7 C 1.391807 0.000000 8 C 2.412774 1.396437 0.000000 9 C 2.775758 2.412333 1.396925 0.000000 10 C 2.420710 2.802688 2.429900 1.394164 0.000000 11 H 3.402116 3.884480 3.410965 2.156772 1.081795 12 H 3.863261 3.398739 2.155528 1.087527 2.145005 13 H 3.399748 2.158770 1.087377 2.160688 3.413684 14 H 2.150997 1.087177 2.159353 3.401352 3.889846 15 H 1.088895 2.147407 3.396582 3.864646 3.408127 16 H 2.505681 3.894462 4.735969 4.545094 3.442674 17 H 4.452780 5.789076 6.313075 5.686458 4.323936 18 O 4.810622 5.635960 5.382541 4.183209 2.980327 19 H 6.834237 7.846387 7.760654 6.626668 5.387577 20 H 6.231507 7.389854 7.597031 6.699184 5.393615 21 H 6.543460 7.741410 7.916424 6.937396 5.569281 11 12 13 14 15 11 H 0.000000 12 H 2.474577 0.000000 13 H 4.307858 2.487535 0.000000 14 H 4.971635 4.302058 2.491628 0.000000 15 H 4.303238 4.952149 4.295293 2.468201 0.000000 16 H 3.843014 5.520158 5.795753 4.542267 2.205758 17 H 4.144212 6.434693 7.399676 6.590094 4.378192 18 O 2.062476 4.411860 6.315645 6.697170 5.440809 19 H 4.546653 6.854815 8.719430 8.853154 7.216085 20 H 4.842415 7.171628 8.618149 8.287570 6.381589 21 H 4.904631 7.373085 8.956637 8.678360 6.708337 16 17 18 19 20 16 H 0.000000 17 H 2.234000 0.000000 18 O 4.162677 3.297125 0.000000 19 H 5.476865 3.644970 2.494448 0.000000 20 H 4.565788 2.651367 3.114087 1.787083 0.000000 21 H 4.662889 2.521791 3.100992 1.784438 1.758517 21 21 H 0.000000 Stoichiometry C10H10O Framework group C1[X(C10H10O)] Deg. of freedom 57 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 -4.011716 -0.072698 0.332589 2 6 0 -2.545617 -0.247060 -0.000791 3 6 0 -1.804009 1.017899 -0.201891 4 6 0 -0.474437 1.304831 -0.229218 5 6 0 0.764484 0.530794 -0.107493 6 6 0 1.942085 1.284049 0.087570 7 6 0 3.182650 0.666338 0.216258 8 6 0 3.277679 -0.724697 0.138627 9 6 0 2.121872 -1.481499 -0.068165 10 6 0 0.874762 -0.870637 -0.191689 11 1 0 -0.016070 -1.463105 -0.351937 12 1 0 2.189332 -2.564738 -0.137145 13 1 0 4.245554 -1.212607 0.225513 14 1 0 4.073940 1.268696 0.373483 15 1 0 1.876176 2.369242 0.148436 16 1 0 -0.273028 2.371307 -0.347837 17 1 0 -2.453363 1.888051 -0.289879 18 8 0 -2.060037 -1.379376 -0.089263 19 1 0 -4.468986 -1.052403 0.469594 20 1 0 -4.134399 0.524395 1.241233 21 1 0 -4.525391 0.462250 -0.472140 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9852297 0.5873062 0.4971761 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 348 primitive gaussians, 185 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 536.5605726233 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 185 RedAO= T EigKep= 4.53D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/200528/Gau-16405.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000037 -0.000323 -0.000566 Ang= 0.07 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.004875 0.000661 0.002217 Ang= -0.62 deg. 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(RHF) = -459.347611253 A.U. after 13 cycles NFock= 13 Conv=0.63D-08 -V/T= 2.0023 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 12 185 NBasis= 185 NAE= 39 NBE= 39 NFC= 11 NFV= 0 NROrb= 174 NOA= 28 NOB= 28 NVA= 146 NVB= 146 Disk-based method using ON**2 memory for 28 occupieds at a time. Estimated scratch disk usage= 309096862 words. Actual scratch disk usage= 286611870 words. GetIJB would need an additional 47606380 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 12 to 39 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7010010665D-01 E2= -0.1913157319D+00 alpha-beta T2 = 0.3746179390D+00 E2= -0.1059830954D+01 beta-beta T2 = 0.7010010665D-01 E2= -0.1913157319D+00 ANorm= 0.1230779490D+01 E2 = -0.1442462418D+01 EUMP2 = -0.46079007367073D+03 IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.42D-03 Max=8.14D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.50D-03 Max=3.36D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=5.93D-04 Max=1.15D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.98D-04 Max=1.02D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.71D-05 Max=1.84D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.64D-05 Max=1.12D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.43D-05 Max=4.84D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=5.13D-06 Max=2.04D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.04D-06 Max=4.89D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=6.57D-07 Max=2.09D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.90D-07 Max=4.01D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.36D-08 Max=9.80D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.34D-08 Max=1.81D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=4.08D-09 Max=4.61D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.11D-09 Max=2.21D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=3.68D-10 Max=9.91D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=1.65D-10 Max=4.36D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=6.13D-11 Max=1.18D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=1.92D-11 Max=3.43D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 18 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 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 0.000736849 -0.000168713 -0.001446513 2 6 -0.001470333 0.000246788 0.002044692 3 6 0.000868259 0.000259032 0.000391386 4 6 -0.000623868 -0.000604333 -0.000151152 5 6 -0.000134219 0.000359168 0.000385260 6 6 0.000059732 0.000147524 -0.000583728 7 6 -0.000385088 0.000120627 -0.000217531 8 6 0.000032295 -0.000580192 0.000048117 9 6 -0.000068487 0.000180621 -0.000016921 10 6 0.000644234 0.000154422 -0.000037064 11 1 -0.000353864 -0.000217896 -0.000394445 12 1 -0.000049861 -0.000079992 0.000081235 13 1 -0.000180338 0.000334415 0.000008444 14 1 0.000154708 -0.000085435 0.000133226 15 1 0.000082289 -0.000123600 -0.000116184 16 1 0.000299006 0.000047908 -0.000026246 17 1 -0.000053866 -0.000000533 -0.000398676 18 8 0.000811711 -0.000089601 -0.000112019 19 1 -0.000374596 0.000131389 0.000056008 20 1 -0.000014813 0.000860587 0.000402232 21 1 0.000020248 -0.000892185 -0.000050122 ------------------------------------------------------------------- Cartesian Forces: Max 0.002044692 RMS 0.000502011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001737019 RMS 0.000427170 Search for a local minimum. Step number 8 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 7 6 8 DE= -4.59D-05 DEPred=-1.89D-04 R= 2.43D-01 Trust test= 2.43D-01 RLast= 2.07D-01 DXMaxT set to 1.26D-01 ITU= 0 -1 1 1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00049 0.00499 0.01130 0.01732 0.01776 Eigenvalues --- 0.01955 0.01981 0.02050 0.02104 0.02126 Eigenvalues --- 0.02139 0.02154 0.02161 0.02462 0.02533 Eigenvalues --- 0.03721 0.07324 0.07825 0.15961 0.15993 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16004 Eigenvalues --- 0.16249 0.16437 0.17685 0.22000 0.22017 Eigenvalues --- 0.22195 0.23420 0.24492 0.24991 0.26933 Eigenvalues --- 0.31864 0.33379 0.34058 0.34416 0.34596 Eigenvalues --- 0.34816 0.34911 0.34981 0.35030 0.35054 Eigenvalues --- 0.35154 0.35715 0.40831 0.41495 0.44776 Eigenvalues --- 0.44889 0.46173 0.46585 0.49999 0.61842 Eigenvalues --- 0.76870 0.92784 RFO step: Lambda=-3.93889543D-05 EMin= 4.93061318D-04 Quartic linear search produced a step of 0.73428. Iteration 1 RMS(Cart)= 0.08640323 RMS(Int)= 0.00166483 Iteration 2 RMS(Cart)= 0.00393338 RMS(Int)= 0.00001688 Iteration 3 RMS(Cart)= 0.00000650 RMS(Int)= 0.00001658 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001658 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86029 0.00102 -0.00410 0.00065 -0.00344 2.85685 R2 2.05944 0.00035 -0.00095 0.00028 -0.00066 2.05878 R3 2.06768 0.00061 -0.00143 0.00031 -0.00112 2.06656 R4 2.06804 0.00071 -0.00213 0.00061 -0.00152 2.06652 R5 2.79689 -0.00010 -0.00122 0.00076 -0.00046 2.79643 R6 2.33422 -0.00075 0.00001 -0.00016 -0.00015 2.33406 R7 2.57089 -0.00103 -0.00056 -0.00089 -0.00145 2.56944 R8 2.05847 0.00023 -0.00024 0.00017 -0.00007 2.05840 R9 2.77016 -0.00051 0.00005 0.00069 0.00074 2.77090 R10 2.06318 0.00029 -0.00074 0.00011 -0.00063 2.06256 R11 2.66725 -0.00062 -0.00100 -0.00014 -0.00113 2.66612 R12 2.66127 -0.00027 -0.00041 -0.00035 -0.00076 2.66051 R13 2.63013 0.00021 -0.00052 0.00015 -0.00037 2.62976 R14 2.05771 0.00009 -0.00011 0.00005 -0.00006 2.05765 R15 2.63888 0.00020 -0.00009 0.00019 0.00011 2.63899 R16 2.05447 0.00018 -0.00084 0.00021 -0.00063 2.05384 R17 2.63981 -0.00011 -0.00112 0.00011 -0.00101 2.63879 R18 2.05484 0.00012 -0.00042 0.00009 -0.00033 2.05451 R19 2.63459 -0.00002 -0.00023 0.00036 0.00013 2.63472 R20 2.05513 0.00007 -0.00024 0.00004 -0.00020 2.05493 R21 2.04430 0.00056 -0.00117 0.00030 -0.00087 2.04342 A1 1.90768 -0.00017 -0.00023 0.00024 0.00000 1.90769 A2 1.93305 -0.00063 0.00187 -0.00056 0.00131 1.93436 A3 1.92730 -0.00025 0.00006 0.00006 0.00013 1.92743 A4 1.91678 0.00014 0.00155 0.00002 0.00157 1.91835 A5 1.91233 0.00017 -0.00026 -0.00023 -0.00049 1.91184 A6 1.86636 0.00076 -0.00302 0.00046 -0.00256 1.86380 A7 2.00074 -0.00047 0.00092 0.00025 0.00117 2.00191 A8 2.09688 0.00061 0.00064 0.00106 0.00170 2.09858 A9 2.18556 -0.00014 -0.00156 -0.00132 -0.00288 2.18268 A10 2.30863 -0.00174 -0.00422 -0.00447 -0.00878 2.29984 A11 1.97687 0.00053 0.00224 0.00154 0.00369 1.98056 A12 1.99598 0.00121 0.00139 0.00255 0.00386 1.99983 A13 2.36448 -0.00170 -0.00449 -0.00489 -0.00940 2.35508 A14 1.96979 0.00080 0.00267 0.00275 0.00540 1.97519 A15 1.94861 0.00089 0.00174 0.00199 0.00371 1.95232 A16 2.02063 0.00036 0.00102 0.00088 0.00190 2.02253 A17 2.19774 -0.00079 -0.00125 -0.00145 -0.00270 2.19504 A18 2.06463 0.00043 0.00017 0.00054 0.00071 2.06534 A19 2.11716 -0.00037 -0.00042 -0.00032 -0.00074 2.11641 A20 2.08184 0.00006 -0.00010 -0.00002 -0.00013 2.08170 A21 2.08414 0.00031 0.00049 0.00034 0.00083 2.08497 A22 2.09165 0.00013 0.00026 -0.00003 0.00024 2.09189 A23 2.09232 -0.00010 -0.00009 0.00007 -0.00002 2.09231 A24 2.09921 -0.00003 -0.00017 -0.00005 -0.00022 2.09899 A25 2.08471 -0.00004 0.00011 0.00015 0.00025 2.08497 A26 2.09798 0.00013 0.00008 -0.00015 -0.00008 2.09790 A27 2.10041 -0.00009 -0.00024 0.00000 -0.00026 2.10016 A28 2.11281 -0.00016 -0.00041 -0.00018 -0.00059 2.11222 A29 2.09173 0.00003 0.00002 0.00012 0.00014 2.09187 A30 2.07864 0.00014 0.00039 0.00006 0.00045 2.07909 A31 2.09529 0.00001 0.00023 -0.00019 0.00004 2.09533 A32 2.08217 0.00001 -0.00022 0.00030 0.00007 2.08225 A33 2.10572 -0.00002 -0.00001 -0.00010 -0.00011 2.10561 D1 -3.13381 0.00008 -0.00055 0.00191 0.00135 -3.13246 D2 0.01128 0.00014 0.00182 0.00258 0.00441 0.01568 D3 -1.01968 -0.00027 0.00241 0.00173 0.00414 -1.01554 D4 2.12541 -0.00021 0.00479 0.00241 0.00720 2.13261 D5 1.04441 0.00013 -0.00013 0.00200 0.00187 1.04628 D6 -2.09369 0.00019 0.00225 0.00267 0.00493 -2.08876 D7 2.86145 0.00004 -0.06293 -0.03763 -0.10056 2.76089 D8 -0.21249 0.00002 -0.04932 -0.03041 -0.07974 -0.29222 D9 -0.28384 -0.00002 -0.06544 -0.03834 -0.10378 -0.38762 D10 2.92540 -0.00004 -0.05184 -0.03112 -0.08295 2.84245 D11 0.02685 -0.00014 0.00646 0.00033 0.00679 0.03364 D12 -3.08511 0.00005 0.01076 0.00766 0.01842 -3.06669 D13 3.10022 -0.00014 -0.00725 -0.00698 -0.01422 3.08599 D14 -0.01174 0.00004 -0.00295 0.00035 -0.00260 -0.01434 D15 -2.91387 0.00017 0.04857 0.03422 0.08279 -2.83108 D16 0.24856 0.00013 0.05183 0.03601 0.08784 0.33640 D17 0.19834 -0.00001 0.04432 0.02697 0.07130 0.26964 D18 -2.92241 -0.00006 0.04759 0.02876 0.07635 -2.84606 D19 -3.14027 -0.00002 -0.00081 0.00003 -0.00077 -3.14105 D20 0.01219 -0.00007 0.00334 0.00009 0.00344 0.01563 D21 -0.01785 0.00000 -0.00383 -0.00164 -0.00547 -0.02332 D22 3.13461 -0.00005 0.00033 -0.00158 -0.00126 3.13335 D23 3.13259 0.00005 -0.00112 -0.00047 -0.00158 3.13100 D24 -0.00965 0.00008 -0.00330 0.00130 -0.00199 -0.01164 D25 0.01231 0.00001 0.00221 0.00136 0.00357 0.01588 D26 -3.12993 0.00003 0.00003 0.00313 0.00316 -3.12677 D27 0.01174 0.00000 0.00231 0.00106 0.00337 0.01511 D28 -3.13336 -0.00004 0.00285 0.00041 0.00326 -3.13011 D29 -3.14074 0.00005 -0.00185 0.00100 -0.00085 -3.14159 D30 -0.00266 0.00001 -0.00131 0.00035 -0.00096 -0.00362 D31 0.00012 -0.00002 0.00086 -0.00017 0.00069 0.00081 D32 3.12778 0.00014 -0.00440 -0.00035 -0.00475 3.12303 D33 -3.13795 0.00002 0.00033 0.00047 0.00080 -3.13714 D34 -0.01029 0.00018 -0.00494 0.00029 -0.00464 -0.01493 D35 -0.00551 0.00003 -0.00247 -0.00009 -0.00257 -0.00807 D36 3.13359 0.00000 -0.00152 -0.00162 -0.00314 3.13045 D37 -3.13315 -0.00013 0.00280 0.00009 0.00288 -3.13026 D38 0.00595 -0.00016 0.00375 -0.00144 0.00231 0.00826 D39 -0.00089 -0.00002 0.00090 -0.00051 0.00039 -0.00050 D40 3.14135 -0.00005 0.00311 -0.00231 0.00080 -3.14103 D41 -3.14001 0.00001 -0.00005 0.00100 0.00096 -3.13905 D42 0.00224 -0.00001 0.00216 -0.00079 0.00137 0.00361 Item Value Threshold Converged? Maximum Force 0.001737 0.000450 NO RMS Force 0.000427 0.000300 NO Maximum Displacement 0.267302 0.001800 NO RMS Displacement 0.086801 0.001200 NO Predicted change in Energy=-3.262844D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016980 0.257724 0.071649 2 6 0 0.006461 -0.075334 1.546247 3 6 0 1.345546 -0.263862 2.147191 4 6 0 1.780542 -0.185142 3.433010 5 6 0 1.142883 0.071698 4.728176 6 6 0 2.008448 0.447322 5.777079 7 6 0 1.522502 0.716900 7.052917 8 6 0 0.155996 0.599210 7.315598 9 6 0 -0.709266 0.209999 6.291031 10 6 0 -0.231196 -0.053490 5.008102 11 1 0 -0.906818 -0.353998 4.219108 12 1 0 -1.773083 0.106239 6.491070 13 1 0 -0.227450 0.791686 8.314562 14 1 0 2.208230 1.014873 7.841728 15 1 0 3.075102 0.541128 5.579415 16 1 0 2.860559 -0.309870 3.529393 17 1 0 2.132753 -0.423734 1.411504 18 8 0 -1.064366 -0.177687 2.153212 19 1 0 -1.007552 0.386204 -0.275845 20 1 0 0.591357 1.168967 -0.117125 21 1 0 0.498459 -0.542631 -0.497094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511780 0.000000 3 C 2.518931 1.479805 0.000000 4 C 3.821653 2.592160 1.359688 0.000000 5 C 4.794320 3.381973 2.610586 1.466298 0.000000 6 C 6.045976 4.709677 3.757833 2.438567 1.410848 7 C 7.156503 5.766231 5.005932 3.739517 2.442297 8 C 7.253325 5.810574 5.373300 4.281220 2.819036 9 C 6.261822 4.806938 4.649538 3.810979 2.427365 10 C 4.952475 3.470071 3.273405 2.558385 1.407879 11 H 4.292903 2.838294 3.061716 2.805061 2.154448 12 H 6.666051 5.258423 5.360234 4.697327 3.407616 13 H 8.263805 6.827629 6.451741 5.368032 3.906195 14 H 8.108574 6.757914 5.899758 4.589089 3.423265 15 H 6.306181 5.105196 3.926772 2.609676 2.162971 16 H 4.512659 3.483353 2.051308 1.091459 2.129105 17 H 2.595398 2.158854 1.089261 2.065785 3.496514 18 O 2.385748 1.235133 2.411459 3.119526 3.400674 19 H 1.089460 2.135711 3.439586 4.674988 5.455594 20 H 1.093576 2.158053 2.783689 3.981360 4.998512 21 H 1.093554 2.153062 2.790611 4.149369 5.300579 6 7 8 9 10 6 C 0.000000 7 C 1.391610 0.000000 8 C 2.412818 1.396493 0.000000 9 C 2.776048 2.412097 1.396388 0.000000 10 C 2.420360 2.801825 2.429089 1.394233 0.000000 11 H 3.401200 3.883155 3.409755 2.156382 1.081333 12 H 3.863430 3.398449 2.155043 1.087422 2.145256 13 H 3.399506 2.158627 1.087201 2.159904 3.412772 14 H 2.150535 1.086846 2.158994 3.400628 3.888655 15 H 1.088863 2.147713 3.396894 3.864905 3.407577 16 H 2.520223 3.906389 4.740932 4.543189 3.436751 17 H 4.453362 5.787831 6.309699 5.682294 4.319820 18 O 4.792205 5.612422 5.361257 4.171084 2.976574 19 H 6.762978 7.760237 7.683047 6.576008 5.358745 20 H 6.104961 7.244370 7.467230 6.608759 5.332817 21 H 6.528807 7.722548 7.903116 6.935683 5.574840 11 12 13 14 15 11 H 0.000000 12 H 2.474681 0.000000 13 H 4.306609 2.486753 0.000000 14 H 4.969981 4.301249 2.491168 0.000000 15 H 4.302020 4.952287 4.295422 2.468595 0.000000 16 H 3.830246 5.515008 5.800609 4.558148 2.229982 17 H 4.138417 6.429495 7.395945 6.589618 4.380693 18 O 2.079383 4.404533 6.293040 6.670180 5.421325 19 H 4.556604 6.815831 8.635280 8.753940 7.139758 20 H 4.833928 7.098464 8.479748 8.122891 6.246098 21 H 4.924728 7.376678 8.941623 8.653617 6.688617 16 17 18 19 20 16 H 0.000000 17 H 2.242347 0.000000 18 O 4.161296 3.291236 0.000000 19 H 5.470524 3.655770 2.494297 0.000000 20 H 4.542392 2.692453 3.115978 1.787293 0.000000 21 H 4.674002 2.515512 3.098343 1.783186 1.755726 21 21 H 0.000000 Stoichiometry C10H10O Framework group C1[X(C10H10O)] Deg. of freedom 57 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 -3.961145 -0.074061 0.454249 2 6 0 -2.530097 -0.251138 0.000129 3 6 0 -1.807124 1.010959 -0.272345 4 6 0 -0.480024 1.304178 -0.312100 5 6 0 0.756342 0.533271 -0.147394 6 6 0 1.920388 1.285266 0.117167 7 6 0 3.154994 0.667466 0.292238 8 6 0 3.258355 -0.721332 0.188565 9 6 0 2.117286 -1.475912 -0.091562 10 6 0 0.875331 -0.865063 -0.259774 11 1 0 -0.004445 -1.455408 -0.476036 12 1 0 2.192301 -2.556799 -0.183993 13 1 0 4.223128 -1.208310 0.307191 14 1 0 4.035458 1.267832 0.505728 15 1 0 1.847181 2.368547 0.199411 16 1 0 -0.279211 2.364969 -0.472354 17 1 0 -2.464957 1.871019 -0.390842 18 8 0 -2.052642 -1.383412 -0.124550 19 1 0 -4.404413 -1.052217 0.637680 20 1 0 -4.008562 0.532668 1.362841 21 1 0 -4.541190 0.453190 -0.308256 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9185073 0.5933369 0.5038725 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 348 primitive gaussians, 185 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 537.2381200242 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 185 RedAO= T EigKep= 4.55D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "/scratch/webmo-13362/200528/Gau-16405.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000236 -0.000496 -0.000932 Ang= 0.12 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -459.347587872 A.U. after 15 cycles NFock= 15 Conv=0.48D-08 -V/T= 2.0023 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 12 185 NBasis= 185 NAE= 39 NBE= 39 NFC= 11 NFV= 0 NROrb= 174 NOA= 28 NOB= 28 NVA= 146 NVB= 146 Disk-based method using ON**2 memory for 28 occupieds at a time. Estimated scratch disk usage= 309168087 words. Actual scratch disk usage= 286725079 words. GetIJB would need an additional 47607600 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 12 to 39 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7007202509D-01 E2= -0.1913191005D+00 alpha-beta T2 = 0.3745472634D+00 E2= -0.1059893234D+01 beta-beta T2 = 0.7007202509D-01 E2= -0.1913191005D+00 ANorm= 0.1230727961D+01 E2 = -0.1442531435D+01 EUMP2 = -0.46079011930637D+03 IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.40D-03 Max=7.63D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.49D-03 Max=3.26D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=5.85D-04 Max=1.08D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.92D-04 Max=9.78D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.57D-05 Max=1.81D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.57D-05 Max=1.10D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.41D-05 Max=4.77D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=5.09D-06 Max=2.03D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.01D-06 Max=4.76D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=6.50D-07 Max=2.04D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.90D-07 Max=4.02D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.33D-08 Max=1.01D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.37D-08 Max=1.72D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=4.31D-09 Max=5.99D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.25D-09 Max=2.33D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=5.11D-10 Max=1.39D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.35D-10 Max=5.61D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=7.27D-11 Max=1.57D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=2.23D-11 Max=4.62D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 18 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 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 0.000708313 0.000107395 -0.001976003 2 6 -0.001797585 -0.000199108 0.002660374 3 6 0.001273574 0.000351059 0.000667187 4 6 -0.000878198 -0.000715326 -0.000211105 5 6 -0.000246865 0.000479989 0.000285329 6 6 0.000212552 0.000232427 -0.000628451 7 6 -0.000472845 0.000184635 -0.000197082 8 6 0.000225709 -0.000769100 0.000299825 9 6 -0.000247445 0.000180093 -0.000151989 10 6 0.000771833 0.000246632 -0.000075198 11 1 -0.000573492 -0.000414947 -0.000614481 12 1 -0.000115713 -0.000094436 0.000072711 13 1 -0.000226687 0.000480778 0.000079037 14 1 0.000314053 -0.000057981 0.000326323 15 1 0.000137446 -0.000186405 -0.000076477 16 1 0.000489695 0.000009064 -0.000039685 17 1 -0.000022127 0.000048513 -0.000502562 18 8 0.000802611 0.000042625 -0.000002442 19 1 -0.000591670 0.000250821 -0.000065512 20 1 0.000057611 0.001275360 0.000519323 21 1 0.000179229 -0.001452088 -0.000369122 ------------------------------------------------------------------- Cartesian Forces: Max 0.002660374 RMS 0.000668552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001887241 RMS 0.000521150 Search for a local minimum. Step number 9 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 6 8 9 DE= -4.56D-05 DEPred=-3.26D-05 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 2.47D-01 DXNew= 2.1213D-01 7.3967D-01 Trust test= 1.40D+00 RLast= 2.47D-01 DXMaxT set to 2.12D-01 ITU= 1 0 -1 1 1 1 -1 1 0 Eigenvalues --- 0.00052 0.00499 0.01142 0.01733 0.01794 Eigenvalues --- 0.01962 0.01979 0.02050 0.02105 0.02125 Eigenvalues --- 0.02137 0.02148 0.02161 0.02471 0.02509 Eigenvalues --- 0.03737 0.07321 0.07810 0.15887 0.15988 Eigenvalues --- 0.15997 0.15997 0.16000 0.16000 0.16005 Eigenvalues --- 0.16228 0.16440 0.17401 0.22000 0.22020 Eigenvalues --- 0.22233 0.23224 0.23884 0.24985 0.25342 Eigenvalues --- 0.31907 0.33758 0.34118 0.34418 0.34596 Eigenvalues --- 0.34807 0.34905 0.34985 0.35022 0.35047 Eigenvalues --- 0.35062 0.35852 0.40970 0.41430 0.44521 Eigenvalues --- 0.44939 0.45796 0.46404 0.47141 0.53214 Eigenvalues --- 0.86893 0.94201 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-3.21484069D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.71472 -0.71472 Iteration 1 RMS(Cart)= 0.08475485 RMS(Int)= 0.00154155 Iteration 2 RMS(Cart)= 0.00364332 RMS(Int)= 0.00001541 Iteration 3 RMS(Cart)= 0.00000543 RMS(Int)= 0.00001518 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001518 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85685 0.00189 -0.00246 0.00096 -0.00150 2.85535 R2 2.05878 0.00061 -0.00047 0.00028 -0.00019 2.05859 R3 2.06656 0.00100 -0.00080 0.00028 -0.00052 2.06604 R4 2.06652 0.00133 -0.00109 0.00028 -0.00081 2.06571 R5 2.79643 0.00027 -0.00033 0.00072 0.00039 2.79682 R6 2.33406 -0.00070 -0.00011 -0.00069 -0.00081 2.33326 R7 2.56944 -0.00110 -0.00104 -0.00125 -0.00228 2.56715 R8 2.05840 0.00032 -0.00005 0.00017 0.00012 2.05853 R9 2.77090 -0.00046 0.00053 0.00047 0.00100 2.77190 R10 2.06256 0.00048 -0.00045 0.00013 -0.00032 2.06224 R11 2.66612 -0.00034 -0.00081 -0.00071 -0.00152 2.66460 R12 2.66051 -0.00019 -0.00055 -0.00052 -0.00107 2.65944 R13 2.62976 0.00042 -0.00027 0.00013 -0.00014 2.62963 R14 2.05765 0.00013 -0.00004 0.00005 0.00001 2.05766 R15 2.63899 0.00030 0.00008 0.00017 0.00025 2.63924 R16 2.05384 0.00042 -0.00045 0.00009 -0.00035 2.05349 R17 2.63879 0.00028 -0.00073 -0.00027 -0.00100 2.63779 R18 2.05451 0.00024 -0.00024 0.00005 -0.00019 2.05432 R19 2.63472 0.00014 0.00009 0.00024 0.00033 2.63505 R20 2.05493 0.00014 -0.00014 0.00002 -0.00012 2.05481 R21 2.04342 0.00092 -0.00062 0.00021 -0.00042 2.04301 A1 1.90769 -0.00007 0.00000 -0.00055 -0.00055 1.90713 A2 1.93436 -0.00076 0.00094 -0.00137 -0.00044 1.93392 A3 1.92743 -0.00035 0.00009 -0.00046 -0.00037 1.92706 A4 1.91835 0.00006 0.00112 0.00006 0.00118 1.91953 A5 1.91184 0.00017 -0.00035 0.00025 -0.00010 1.91174 A6 1.86380 0.00098 -0.00183 0.00214 0.00031 1.86411 A7 2.00191 -0.00048 0.00084 -0.00076 0.00007 2.00198 A8 2.09858 0.00069 0.00121 0.00154 0.00275 2.10133 A9 2.18268 -0.00021 -0.00206 -0.00078 -0.00284 2.17984 A10 2.29984 -0.00187 -0.00628 -0.00588 -0.01223 2.28761 A11 1.98056 0.00054 0.00264 0.00167 0.00423 1.98479 A12 1.99983 0.00133 0.00276 0.00415 0.00683 2.00666 A13 2.35508 -0.00185 -0.00672 -0.00642 -0.01317 2.34191 A14 1.97519 0.00084 0.00386 0.00344 0.00727 1.98246 A15 1.95232 0.00100 0.00265 0.00285 0.00546 1.95778 A16 2.02253 0.00042 0.00136 0.00112 0.00247 2.02499 A17 2.19504 -0.00092 -0.00193 -0.00194 -0.00388 2.19116 A18 2.06534 0.00050 0.00051 0.00081 0.00130 2.06665 A19 2.11641 -0.00036 -0.00053 -0.00075 -0.00128 2.11513 A20 2.08170 0.00008 -0.00009 -0.00001 -0.00010 2.08160 A21 2.08497 0.00028 0.00059 0.00075 0.00135 2.08632 A22 2.09189 0.00008 0.00017 0.00026 0.00043 2.09231 A23 2.09231 -0.00008 -0.00001 -0.00014 -0.00015 2.09215 A24 2.09899 0.00000 -0.00016 -0.00012 -0.00028 2.09871 A25 2.08497 -0.00003 0.00018 0.00012 0.00030 2.08527 A26 2.09790 0.00010 -0.00006 0.00015 0.00009 2.09799 A27 2.10016 -0.00007 -0.00018 -0.00024 -0.00042 2.09973 A28 2.11222 -0.00013 -0.00042 -0.00039 -0.00081 2.11141 A29 2.09187 0.00004 0.00010 0.00006 0.00016 2.09203 A30 2.07909 0.00009 0.00032 0.00034 0.00066 2.07974 A31 2.09533 -0.00005 0.00003 -0.00008 -0.00005 2.09528 A32 2.08225 0.00005 0.00005 0.00038 0.00043 2.08267 A33 2.10561 0.00000 -0.00008 -0.00029 -0.00037 2.10523 D1 -3.13246 0.00015 0.00096 0.00142 0.00238 -3.13008 D2 0.01568 0.00015 0.00315 0.00195 0.00510 0.02078 D3 -1.01554 -0.00031 0.00296 0.00025 0.00321 -1.01233 D4 2.13261 -0.00032 0.00515 0.00077 0.00592 2.13853 D5 1.04628 0.00020 0.00134 0.00176 0.00309 1.04937 D6 -2.08876 0.00020 0.00352 0.00229 0.00581 -2.08295 D7 2.76089 0.00009 -0.07187 -0.01868 -0.09055 2.67034 D8 -0.29222 0.00005 -0.05699 -0.01799 -0.07499 -0.36722 D9 -0.38762 0.00010 -0.07417 -0.01922 -0.09338 -0.48100 D10 2.84245 0.00005 -0.05929 -0.01853 -0.07782 2.76463 D11 0.03364 -0.00017 0.00485 -0.00258 0.00227 0.03591 D12 -3.06669 0.00003 0.01316 0.00186 0.01504 -3.05165 D13 3.08599 -0.00015 -0.01016 -0.00339 -0.01356 3.07243 D14 -0.01434 0.00004 -0.00186 0.00106 -0.00080 -0.01513 D15 -2.83108 0.00015 0.05917 0.02255 0.08171 -2.74937 D16 0.33640 0.00013 0.06278 0.02336 0.08613 0.42253 D17 0.26964 -0.00004 0.05096 0.01816 0.06912 0.33876 D18 -2.84606 -0.00007 0.05457 0.01896 0.07353 -2.77253 D19 -3.14105 0.00000 -0.00055 -0.00106 -0.00159 3.14055 D20 0.01563 -0.00010 0.00246 -0.00106 0.00140 0.01703 D21 -0.02332 0.00001 -0.00391 -0.00185 -0.00576 -0.02908 D22 3.13335 -0.00009 -0.00090 -0.00185 -0.00276 3.13059 D23 3.13100 0.00005 -0.00113 0.00108 -0.00004 3.13096 D24 -0.01164 0.00009 -0.00142 0.00106 -0.00035 -0.01200 D25 0.01588 0.00002 0.00255 0.00190 0.00446 0.02033 D26 -3.12677 0.00007 0.00226 0.00189 0.00414 -3.12263 D27 0.01511 0.00000 0.00241 0.00077 0.00318 0.01829 D28 -3.13011 -0.00006 0.00233 0.00010 0.00243 -3.12768 D29 -3.14159 0.00009 -0.00061 0.00077 0.00017 -3.14142 D30 -0.00362 0.00003 -0.00069 0.00010 -0.00059 -0.00421 D31 0.00081 -0.00003 0.00049 0.00026 0.00075 0.00156 D32 3.12303 0.00019 -0.00340 0.00210 -0.00129 3.12173 D33 -3.13714 0.00003 0.00057 0.00094 0.00151 -3.13563 D34 -0.01493 0.00026 -0.00332 0.00278 -0.00054 -0.01546 D35 -0.00807 0.00005 -0.00184 -0.00019 -0.00203 -0.01010 D36 3.13045 0.00001 -0.00224 -0.00080 -0.00303 3.12742 D37 -3.13026 -0.00017 0.00206 -0.00204 0.00002 -3.13025 D38 0.00826 -0.00022 0.00165 -0.00265 -0.00099 0.00727 D39 -0.00050 -0.00004 0.00028 -0.00091 -0.00063 -0.00113 D40 -3.14103 -0.00009 0.00057 -0.00089 -0.00031 -3.14134 D41 -3.13905 0.00000 0.00068 -0.00031 0.00037 -3.13868 D42 0.00361 -0.00005 0.00098 -0.00029 0.00069 0.00430 Item Value Threshold Converged? Maximum Force 0.001887 0.000450 NO RMS Force 0.000521 0.000300 NO Maximum Displacement 0.258801 0.001800 NO RMS Displacement 0.085280 0.001200 NO Predicted change in Energy=-3.531452D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025687 0.343199 0.121184 2 6 0 0.009964 -0.097277 1.566455 3 6 0 1.346241 -0.347526 2.151413 4 6 0 1.786378 -0.276153 3.434631 5 6 0 1.146382 0.025147 4.719624 6 6 0 2.001867 0.474312 5.746571 7 6 0 1.508258 0.792005 7.008237 8 6 0 0.145956 0.646407 7.279335 9 6 0 -0.707643 0.180264 6.278084 10 6 0 -0.222156 -0.130541 5.008410 11 1 0 -0.888467 -0.490950 4.237085 12 1 0 -1.767150 0.051953 6.486243 13 1 0 -0.242376 0.875433 8.268544 14 1 0 2.184928 1.148585 7.780115 15 1 0 3.064969 0.589785 5.541365 16 1 0 2.861038 -0.435853 3.537184 17 1 0 2.120852 -0.537332 1.409402 18 8 0 -1.060524 -0.233449 2.166466 19 1 0 -0.996816 0.512789 -0.214124 20 1 0 0.614911 1.256103 -0.000175 21 1 0 0.493788 -0.420701 -0.505127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510985 0.000000 3 C 2.518490 1.480012 0.000000 4 C 3.802967 2.584130 1.358479 0.000000 5 C 4.743708 3.353940 2.602794 1.466828 0.000000 6 C 5.963846 4.665594 3.745721 2.440225 1.410044 7 C 7.059104 5.713904 4.991345 3.740183 2.440651 8 C 7.165579 5.762687 5.359494 4.280637 2.817612 9 C 6.202559 4.774037 4.639657 3.809683 2.426987 10 C 4.916384 3.449933 3.266402 2.555815 1.407314 11 H 4.297921 2.845069 3.060150 2.800869 2.154021 12 H 6.619144 5.233041 5.351966 4.695482 3.407393 13 H 8.169125 6.777008 6.437284 5.367374 3.904672 14 H 7.998137 6.700166 5.884219 4.590420 3.421593 15 H 6.219036 5.060141 3.914634 2.612082 2.162187 16 H 4.507238 3.482389 2.054939 1.091290 2.133244 17 H 2.612385 2.161981 1.089325 2.069212 3.496218 18 O 2.386537 1.234706 2.409514 3.116876 3.384660 19 H 1.089360 2.134537 3.438869 4.656395 5.401200 20 H 1.093300 2.156833 2.781330 3.939294 4.906548 21 H 1.093127 2.151776 2.790920 4.148901 5.284192 6 7 8 9 10 6 C 0.000000 7 C 1.391538 0.000000 8 C 2.413169 1.396625 0.000000 9 C 2.776763 2.411964 1.395860 0.000000 10 C 2.420125 2.800845 2.428221 1.394406 0.000000 11 H 3.400633 3.881952 3.408650 2.156131 1.081114 12 H 3.864064 3.398302 2.154610 1.087358 2.145764 13 H 3.399687 2.158716 1.087101 2.159089 3.411871 14 H 2.150223 1.086659 2.158789 3.400105 3.887489 15 H 1.088867 2.148477 3.397703 3.865626 3.407067 16 H 2.539285 3.922481 4.748331 4.541763 3.429840 17 H 4.455178 5.786999 6.305360 5.676212 4.313701 18 O 4.764065 5.576105 5.326459 4.147419 2.964809 19 H 6.672591 7.649566 7.581274 6.507146 5.318725 20 H 5.963215 7.080346 7.320035 6.505621 5.263970 21 H 6.493003 7.677919 7.864958 6.914951 5.567393 11 12 13 14 15 11 H 0.000000 12 H 2.474983 0.000000 13 H 4.305473 2.485890 0.000000 14 H 4.968591 4.300654 2.490980 0.000000 15 H 4.301022 4.952922 4.296235 2.469561 0.000000 16 H 3.814666 5.509539 5.808306 4.579305 2.260589 17 H 4.129641 6.421692 7.391114 6.590327 4.385757 18 O 2.093650 4.386485 6.255744 6.629935 5.393269 19 H 4.564263 6.760230 8.523869 8.627607 7.044834 20 H 4.823558 7.014115 8.321752 7.937848 6.095526 21 H 4.940054 7.363050 8.899393 8.600457 6.647716 16 17 18 19 20 16 H 0.000000 17 H 2.255134 0.000000 18 O 4.159144 3.284303 0.000000 19 H 5.463998 3.668576 2.495624 0.000000 20 H 4.518928 2.733345 3.117720 1.787723 0.000000 21 H 4.684483 2.515227 3.096508 1.782691 1.755368 21 21 H 0.000000 Stoichiometry C10H10O Framework group C1[X(C10H10O)] Deg. of freedom 57 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 -3.897171 -0.078230 0.568567 2 6 0 -2.507523 -0.256983 0.002883 3 6 0 -1.810905 1.003961 -0.336500 4 6 0 -0.487477 1.305605 -0.391406 5 6 0 0.745394 0.537774 -0.186346 6 6 0 1.892870 1.287027 0.145534 7 6 0 3.119469 0.667529 0.364748 8 6 0 3.231953 -0.718517 0.235188 9 6 0 2.108580 -1.468972 -0.115918 10 6 0 0.873825 -0.856557 -0.327333 11 1 0 0.007388 -1.443383 -0.598865 12 1 0 2.192037 -2.546949 -0.231454 13 1 0 4.191708 -1.205933 0.387127 14 1 0 3.987192 1.264519 0.632120 15 1 0 1.811549 2.368014 0.247922 16 1 0 -0.287795 2.359836 -0.590499 17 1 0 -2.481805 1.849683 -0.482361 18 8 0 -2.037865 -1.387944 -0.154749 19 1 0 -4.320995 -1.055525 0.796544 20 1 0 -3.872689 0.538146 1.471222 21 1 0 -4.537758 0.439315 -0.150268 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8388066 0.6018165 0.5129519 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 348 primitive gaussians, 185 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 538.1855567027 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 185 RedAO= T EigKep= 4.57D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "/scratch/webmo-13362/200528/Gau-16405.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000056 -0.000646 -0.001226 Ang= -0.16 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -459.347533665 A.U. after 14 cycles NFock= 14 Conv=0.55D-08 -V/T= 2.0022 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 12 185 NBasis= 185 NAE= 39 NBE= 39 NFC= 11 NFV= 0 NROrb= 174 NOA= 28 NOB= 28 NVA= 146 NVB= 146 Disk-based method using ON**2 memory for 28 occupieds at a time. Estimated scratch disk usage= 309986475 words. Actual scratch disk usage= 287502507 words. GetIJB would need an additional 47610238 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 12 to 39 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7003988393D-01 E2= -0.1913224746D+00 alpha-beta T2 = 0.3744814056D+00 E2= -0.1059986601D+01 beta-beta T2 = 0.7003988393D-01 E2= -0.1913224746D+00 ANorm= 0.1230675089D+01 E2 = -0.1442631550D+01 EUMP2 = -0.46079016521576D+03 IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.38D-03 Max=7.38D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.48D-03 Max=3.14D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=5.75D-04 Max=1.01D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.85D-04 Max=9.30D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.41D-05 Max=1.76D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.48D-05 Max=1.07D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.39D-05 Max=4.63D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=5.03D-06 Max=2.02D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.98D-06 Max=4.61D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=6.39D-07 Max=1.98D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.90D-07 Max=4.05D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.30D-08 Max=1.03D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.42D-08 Max=1.61D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=4.65D-09 Max=8.80D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.42D-09 Max=3.03D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=5.91D-10 Max=1.48D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.27D-10 Max=5.04D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=7.05D-11 Max=1.79D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=2.30D-11 Max=6.09D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 18 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 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 0.000456516 0.000397129 -0.001956110 2 6 -0.001562340 -0.000656741 0.002489717 3 6 0.001296708 0.000293486 0.000723762 4 6 -0.000931202 -0.000656291 -0.000122302 5 6 -0.000261850 0.000430212 0.000079339 6 6 0.000314308 0.000274022 -0.000501328 7 6 -0.000449036 0.000232338 -0.000125828 8 6 0.000392127 -0.000744519 0.000514004 9 6 -0.000356936 0.000137053 -0.000276151 10 6 0.000660337 0.000240294 -0.000014483 11 1 -0.000613497 -0.000515588 -0.000608568 12 1 -0.000152941 -0.000105778 0.000048649 13 1 -0.000214419 0.000515753 0.000128083 14 1 0.000399342 0.000003455 0.000444126 15 1 0.000160510 -0.000184831 -0.000006652 16 1 0.000563990 -0.000028007 -0.000055486 17 1 0.000023935 0.000107388 -0.000459611 18 8 0.000516094 0.000181897 -0.000000995 19 1 -0.000658171 0.000335616 -0.000171964 20 1 0.000123656 0.001365156 0.000530790 21 1 0.000292868 -0.001622044 -0.000658990 ------------------------------------------------------------------- Cartesian Forces: Max 0.002489717 RMS 0.000667136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002299105 RMS 0.000455644 Search for a local minimum. Step number 10 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 DE= -4.59D-05 DEPred=-3.53D-05 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 2.33D-01 DXNew= 3.5676D-01 6.9757D-01 Trust test= 1.30D+00 RLast= 2.33D-01 DXMaxT set to 3.57D-01 ITU= 1 1 0 -1 1 1 1 -1 1 0 Eigenvalues --- 0.00076 0.00499 0.01164 0.01754 0.01820 Eigenvalues --- 0.01966 0.01977 0.02051 0.02107 0.02127 Eigenvalues --- 0.02138 0.02146 0.02161 0.02440 0.02521 Eigenvalues --- 0.03749 0.07328 0.07734 0.15886 0.15986 Eigenvalues --- 0.15997 0.15998 0.16000 0.16000 0.16005 Eigenvalues --- 0.16275 0.16455 0.16919 0.22000 0.22029 Eigenvalues --- 0.22234 0.23386 0.23961 0.24947 0.25182 Eigenvalues --- 0.31910 0.34014 0.34405 0.34435 0.34599 Eigenvalues --- 0.34813 0.34906 0.35021 0.35051 0.35058 Eigenvalues --- 0.35097 0.36103 0.40988 0.41467 0.44557 Eigenvalues --- 0.45490 0.46207 0.46397 0.49353 0.59709 Eigenvalues --- 0.84678 0.90839 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-2.54606111D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.46869 -3.55373 2.08503 Iteration 1 RMS(Cart)= 0.04965848 RMS(Int)= 0.00064464 Iteration 2 RMS(Cart)= 0.00125960 RMS(Int)= 0.00004292 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00004291 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85535 0.00230 0.00497 0.00064 0.00561 2.86096 R2 2.05859 0.00072 0.00110 0.00019 0.00129 2.05988 R3 2.06604 0.00115 0.00157 0.00024 0.00181 2.06785 R4 2.06571 0.00164 0.00199 0.00036 0.00235 2.06806 R5 2.79682 0.00066 0.00153 0.00030 0.00183 2.79865 R6 2.33326 -0.00047 -0.00086 -0.00018 -0.00104 2.33221 R7 2.56715 -0.00065 -0.00033 -0.00003 -0.00037 2.56679 R8 2.05853 0.00031 0.00032 0.00005 0.00037 2.05890 R9 2.77190 -0.00017 -0.00008 0.00013 0.00006 2.77196 R10 2.06224 0.00055 0.00083 0.00015 0.00099 2.06323 R11 2.66460 0.00010 0.00013 -0.00012 0.00001 2.66461 R12 2.65944 -0.00001 0.00002 -0.00011 -0.00009 2.65934 R13 2.62963 0.00053 0.00058 0.00012 0.00070 2.63033 R14 2.05766 0.00014 0.00014 0.00003 0.00017 2.05783 R15 2.63924 0.00030 0.00014 0.00001 0.00015 2.63939 R16 2.05349 0.00057 0.00079 0.00012 0.00090 2.05439 R17 2.63779 0.00062 0.00065 0.00003 0.00068 2.63847 R18 2.05432 0.00030 0.00041 0.00006 0.00047 2.05480 R19 2.63505 0.00028 0.00021 0.00001 0.00023 2.63527 R20 2.05481 0.00017 0.00024 0.00004 0.00027 2.05508 R21 2.04301 0.00098 0.00121 0.00015 0.00136 2.04437 A1 1.90713 0.00007 -0.00082 -0.00016 -0.00099 1.90615 A2 1.93392 -0.00069 -0.00337 -0.00044 -0.00382 1.93010 A3 1.92706 -0.00037 -0.00081 -0.00025 -0.00106 1.92600 A4 1.91953 -0.00005 -0.00154 -0.00022 -0.00177 1.91776 A5 1.91174 0.00012 0.00086 0.00012 0.00098 1.91272 A6 1.86411 0.00094 0.00580 0.00098 0.00678 1.87090 A7 2.00198 -0.00043 -0.00234 -0.00024 -0.00257 1.99941 A8 2.10133 0.00045 0.00050 0.00012 0.00063 2.10195 A9 2.17984 -0.00002 0.00183 0.00012 0.00196 2.18180 A10 2.28761 -0.00101 0.00034 -0.00039 0.00017 2.28778 A11 1.98479 0.00016 -0.00148 -0.00016 -0.00142 1.98337 A12 2.00666 0.00084 0.00199 0.00028 0.00249 2.00915 A13 2.34191 -0.00096 0.00025 -0.00049 -0.00015 2.34176 A14 1.98246 0.00037 -0.00059 -0.00005 -0.00056 1.98190 A15 1.95778 0.00058 0.00030 0.00042 0.00080 1.95858 A16 2.02499 0.00019 -0.00033 0.00026 -0.00005 2.02494 A17 2.19116 -0.00055 -0.00006 -0.00036 -0.00041 2.19075 A18 2.06665 0.00036 0.00044 0.00007 0.00052 2.06717 A19 2.11513 -0.00020 -0.00033 -0.00012 -0.00044 2.11469 A20 2.08160 0.00006 0.00012 0.00001 0.00014 2.08174 A21 2.08632 0.00014 0.00025 0.00011 0.00036 2.08668 A22 2.09231 0.00000 0.00013 0.00007 0.00021 2.09252 A23 2.09215 -0.00002 -0.00019 -0.00006 -0.00025 2.09190 A24 2.09871 0.00002 0.00006 -0.00002 0.00003 2.09874 A25 2.08527 -0.00003 -0.00009 -0.00002 -0.00011 2.08515 A26 2.09799 0.00005 0.00029 0.00008 0.00037 2.09836 A27 2.09973 -0.00001 -0.00009 -0.00003 -0.00012 2.09962 A28 2.11141 -0.00004 0.00003 -0.00008 -0.00005 2.11135 A29 2.09203 0.00003 -0.00006 0.00000 -0.00006 2.09196 A30 2.07974 0.00001 0.00003 0.00008 0.00011 2.07985 A31 2.09528 -0.00009 -0.00016 0.00008 -0.00008 2.09520 A32 2.08267 0.00010 0.00048 0.00005 0.00053 2.08320 A33 2.10523 -0.00001 -0.00031 -0.00013 -0.00045 2.10478 D1 -3.13008 0.00018 0.00069 -0.00017 0.00053 -3.12955 D2 0.02078 0.00012 -0.00170 -0.00015 -0.00186 0.01892 D3 -1.01233 -0.00028 -0.00392 -0.00083 -0.00474 -1.01707 D4 2.13853 -0.00034 -0.00631 -0.00081 -0.00713 2.13140 D5 1.04937 0.00021 0.00065 -0.00005 0.00061 1.04998 D6 -2.08295 0.00016 -0.00174 -0.00003 -0.00178 -2.08473 D7 2.67034 0.00011 0.07668 -0.00638 0.07029 2.74064 D8 -0.36722 0.00008 0.05612 -0.00303 0.05312 -0.31409 D9 -0.48100 0.00017 0.07923 -0.00640 0.07280 -0.40820 D10 2.76463 0.00015 0.05867 -0.00305 0.05563 2.82026 D11 0.03591 -0.00012 -0.01083 0.00155 -0.00928 0.02663 D12 -3.05165 0.00006 -0.01632 0.00466 -0.01168 -3.06333 D13 3.07243 -0.00013 0.00974 -0.00186 0.00790 3.08033 D14 -0.01513 0.00005 0.00425 0.00125 0.00550 -0.00963 D15 -2.74937 0.00015 -0.05261 0.01447 -0.03813 -2.78750 D16 0.42253 0.00016 -0.05665 0.01595 -0.04068 0.38185 D17 0.33876 -0.00002 -0.04714 0.01138 -0.03578 0.30298 D18 -2.77253 -0.00001 -0.05119 0.01286 -0.03834 -2.81087 D19 3.14055 0.00002 -0.00073 0.00064 -0.00013 3.14042 D20 0.01703 -0.00009 -0.00510 0.00080 -0.00433 0.01270 D21 -0.02908 0.00000 0.00295 -0.00073 0.00222 -0.02686 D22 3.13059 -0.00011 -0.00142 -0.00057 -0.00198 3.12861 D23 3.13096 0.00001 0.00324 -0.00105 0.00216 3.13312 D24 -0.01200 0.00008 0.00363 -0.00137 0.00224 -0.00975 D25 0.02033 0.00003 -0.00089 0.00046 -0.00044 0.01989 D26 -3.12263 0.00009 -0.00050 0.00014 -0.00036 -3.12298 D27 0.01829 0.00000 -0.00236 0.00104 -0.00132 0.01698 D28 -3.12768 -0.00007 -0.00323 -0.00036 -0.00360 -3.13127 D29 -3.14142 0.00012 0.00202 0.00088 0.00289 -3.13854 D30 -0.00421 0.00004 0.00114 -0.00053 0.00061 -0.00360 D31 0.00156 -0.00004 -0.00034 -0.00105 -0.00139 0.00018 D32 3.12173 0.00019 0.00801 0.00066 0.00868 3.13041 D33 -3.13563 0.00004 0.00054 0.00036 0.00090 -3.13473 D34 -0.01546 0.00027 0.00889 0.00207 0.01096 -0.00450 D35 -0.01010 0.00007 0.00238 0.00079 0.00317 -0.00693 D36 3.12742 0.00001 0.00208 -0.00042 0.00166 3.12908 D37 -3.13025 -0.00017 -0.00599 -0.00093 -0.00690 -3.13715 D38 0.00727 -0.00023 -0.00628 -0.00213 -0.00842 -0.00114 D39 -0.00113 -0.00006 -0.00174 -0.00049 -0.00224 -0.00337 D40 -3.14134 -0.00012 -0.00213 -0.00018 -0.00232 3.13952 D41 -3.13868 0.00000 -0.00144 0.00070 -0.00074 -3.13941 D42 0.00430 -0.00006 -0.00184 0.00102 -0.00082 0.00348 Item Value Threshold Converged? Maximum Force 0.002299 0.000450 NO RMS Force 0.000456 0.000300 NO Maximum Displacement 0.158486 0.001800 NO RMS Displacement 0.049669 0.001200 NO Predicted change in Energy=-2.482318D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011633 0.292616 0.101507 2 6 0 0.011026 -0.074175 1.570356 3 6 0 1.355775 -0.295057 2.150161 4 6 0 1.796593 -0.227906 3.433168 5 6 0 1.153020 0.048897 4.721914 6 6 0 2.008593 0.458192 5.765328 7 6 0 1.511141 0.749936 7.032150 8 6 0 0.144818 0.618982 7.290603 9 6 0 -0.709597 0.194977 6.270983 10 6 0 -0.219921 -0.091505 4.997072 11 1 0 -0.887168 -0.421456 4.212038 12 1 0 -1.772782 0.079602 6.468432 13 1 0 -0.248142 0.835430 8.281091 14 1 0 2.188762 1.072971 7.818498 15 1 0 3.075208 0.559417 5.570629 16 1 0 2.874456 -0.370919 3.532234 17 1 0 2.129830 -0.470780 1.403825 18 8 0 -1.052114 -0.176036 2.188816 19 1 0 -1.015245 0.446368 -0.230272 20 1 0 0.597412 1.201214 -0.067947 21 1 0 0.472789 -0.504568 -0.489662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513953 0.000000 3 C 2.519734 1.480983 0.000000 4 C 3.815363 2.584947 1.358285 0.000000 5 C 4.765535 3.354342 2.602561 1.466857 0.000000 6 C 6.007840 4.676695 3.750065 2.440214 1.410050 7 C 7.105735 5.723696 4.994994 3.740364 2.440676 8 C 7.197733 5.763644 5.359667 4.280816 2.817736 9 C 6.212257 4.763154 4.635414 3.809594 2.426993 10 C 4.916068 3.434534 3.260238 2.555529 1.407264 11 H 4.267811 2.811733 3.049279 2.801191 2.154895 12 H 6.615682 5.215052 5.345625 4.695512 3.407578 13 H 8.201690 6.777057 6.437301 5.367865 3.905078 14 H 8.056103 6.715486 5.890281 4.590991 3.422035 15 H 6.274389 5.078664 3.922521 2.612177 2.162349 16 H 4.517291 3.483712 2.054817 1.091813 2.134227 17 H 2.601070 2.162027 1.089522 2.070814 3.497704 18 O 2.389153 1.234154 2.411138 3.109057 3.365976 19 H 1.090044 2.136927 3.440626 4.667105 5.420655 20 H 1.094259 2.157430 2.780997 3.967143 4.957751 21 H 1.094371 2.154562 2.791456 4.149410 5.284843 6 7 8 9 10 6 C 0.000000 7 C 1.391908 0.000000 8 C 2.413705 1.396705 0.000000 9 C 2.777323 2.412267 1.396220 0.000000 10 C 2.420466 2.801096 2.428603 1.394526 0.000000 11 H 3.401752 3.882921 3.409556 2.156566 1.081834 12 H 3.864774 3.398717 2.155015 1.087502 2.146056 13 H 3.400621 2.159222 1.087351 2.159549 3.412445 14 H 2.150795 1.087137 2.159279 3.400906 3.888214 15 H 1.088955 2.149103 3.398388 3.866272 3.407424 16 H 2.534532 3.919738 4.749333 4.546033 3.434966 17 H 4.460987 5.792319 6.307299 5.674047 4.310059 18 O 4.749906 5.557480 5.300277 4.113278 2.930187 19 H 6.714980 7.695294 7.611774 6.513289 5.314788 20 H 6.047364 7.172860 7.395410 6.550024 5.290895 21 H 6.512335 7.696077 7.867812 6.898820 5.545694 11 12 13 14 15 11 H 0.000000 12 H 2.475214 0.000000 13 H 4.306426 2.486269 0.000000 14 H 4.970031 4.301546 2.491771 0.000000 15 H 4.302127 4.953714 4.297376 2.470312 0.000000 16 H 3.822892 5.515528 5.810123 4.574609 2.249640 17 H 4.121987 6.417442 7.393086 6.598081 4.395145 18 O 2.044717 4.347393 6.227780 6.614878 5.386310 19 H 4.528095 6.751372 8.554713 8.685677 7.098946 20 H 4.811997 7.042733 8.399713 8.046419 6.192326 21 H 4.895138 7.334775 8.901766 8.628947 6.680702 16 17 18 19 20 16 H 0.000000 17 H 2.257114 0.000000 18 O 4.154600 3.290571 0.000000 19 H 5.473041 3.661002 2.498146 0.000000 20 H 4.540686 2.703697 3.116205 1.787961 0.000000 21 H 4.686312 2.516391 3.099598 1.784883 1.761552 21 21 H 0.000000 Stoichiometry C10H10O Framework group C1[X(C10H10O)] Deg. of freedom 57 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 -3.929139 -0.091895 0.495024 2 6 0 -2.506067 -0.255144 0.004850 3 6 0 -1.808345 1.016518 -0.294100 4 6 0 -0.484877 1.317649 -0.345949 5 6 0 0.747516 0.542840 -0.165533 6 6 0 1.907338 1.286440 0.134653 7 6 0 3.134803 0.659442 0.328594 8 6 0 3.234587 -0.728317 0.206312 9 6 0 2.097180 -1.473513 -0.110575 10 6 0 0.862326 -0.853416 -0.298500 11 1 0 -0.014697 -1.436562 -0.545758 12 1 0 2.170028 -2.553159 -0.218839 13 1 0 4.192864 -1.222692 0.346425 14 1 0 4.013627 1.252672 0.568622 15 1 0 1.836349 2.369017 0.228513 16 1 0 -0.284890 2.376686 -0.520596 17 1 0 -2.480834 1.864017 -0.422794 18 8 0 -2.015003 -1.379840 -0.125728 19 1 0 -4.353304 -1.075086 0.699018 20 1 0 -3.955982 0.520321 1.401597 21 1 0 -4.535069 0.419884 -0.259017 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8794443 0.6015091 0.5107004 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 348 primitive gaussians, 185 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 538.3207407903 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 185 RedAO= T EigKep= 4.56D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "/scratch/webmo-13362/200528/Gau-16405.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.002006 0.000360 0.000543 Ang= -0.24 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -459.347522461 A.U. after 14 cycles NFock= 14 Conv=0.51D-08 -V/T= 2.0023 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 12 185 NBasis= 185 NAE= 39 NBE= 39 NFC= 11 NFV= 0 NROrb= 174 NOA= 28 NOB= 28 NVA= 146 NVB= 146 Disk-based method using ON**2 memory for 28 occupieds at a time. Estimated scratch disk usage= 309966125 words. Actual scratch disk usage= 287482157 words. GetIJB would need an additional 47609184 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 12 to 39 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7006787623D-01 E2= -0.1913510772D+00 alpha-beta T2 = 0.3744687585D+00 E2= -0.1059921851D+01 beta-beta T2 = 0.7006787623D-01 E2= -0.1913510772D+00 ANorm= 0.1230692696D+01 E2 = -0.1442624005D+01 EUMP2 = -0.46079014646582D+03 IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.39D-03 Max=7.57D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.49D-03 Max=3.22D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=5.82D-04 Max=1.07D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.90D-04 Max=9.56D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.52D-05 Max=1.79D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.52D-05 Max=1.08D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.40D-05 Max=4.66D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=5.05D-06 Max=2.02D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.99D-06 Max=4.65D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=6.44D-07 Max=2.01D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.89D-07 Max=4.03D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.32D-08 Max=1.01D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.39D-08 Max=1.66D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=4.47D-09 Max=7.91D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.32D-09 Max=2.85D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=5.41D-10 Max=1.55D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.20D-10 Max=4.77D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=6.83D-11 Max=1.66D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=2.19D-11 Max=5.62D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 18 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 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 0.000041203 0.000229388 -0.000722663 2 6 0.000269258 -0.000252933 0.000848948 3 6 0.000015604 -0.000135536 -0.000165572 4 6 -0.000660398 -0.000250030 0.000612106 5 6 0.000149390 0.000234755 -0.000368786 6 6 0.000245205 0.000095891 -0.000072464 7 6 -0.000118236 0.000169727 -0.000084484 8 6 0.000142496 -0.000242793 0.000281901 9 6 0.000062462 0.000135988 -0.000119112 10 6 -0.000147941 -0.000179314 0.000580935 11 1 0.000058237 -0.000178029 0.000427116 12 1 -0.000062084 -0.000080596 0.000016436 13 1 -0.000049038 0.000194939 0.000094663 14 1 0.000166880 -0.000010498 0.000186686 15 1 0.000079148 -0.000063357 0.000021830 16 1 0.000227495 0.000032782 0.000008380 17 1 0.000009844 0.000183453 -0.000115047 18 8 -0.000355190 0.000078161 -0.001244027 19 1 -0.000234528 0.000140054 -0.000105390 20 1 0.000049365 0.000534684 0.000127849 21 1 0.000110829 -0.000636735 -0.000209305 ------------------------------------------------------------------- Cartesian Forces: Max 0.001244027 RMS 0.000315237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004500206 RMS 0.000894355 Search for a local minimum. Step number 11 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 6 8 9 10 11 DE= 1.87D-05 DEPred=-2.48D-05 R=-7.55D-01 Trust test=-7.55D-01 RLast= 1.52D-01 DXMaxT set to 1.78D-01 ITU= -1 1 1 0 -1 1 1 1 -1 1 0 Eigenvalues --- 0.00026 0.00499 0.01058 0.01752 0.01833 Eigenvalues --- 0.01958 0.01966 0.02050 0.02104 0.02117 Eigenvalues --- 0.02128 0.02146 0.02160 0.02320 0.02525 Eigenvalues --- 0.03739 0.07342 0.07490 0.15630 0.15988 Eigenvalues --- 0.15999 0.15999 0.16000 0.16001 0.16002 Eigenvalues --- 0.16151 0.16307 0.16462 0.22000 0.22028 Eigenvalues --- 0.22187 0.23467 0.23808 0.24749 0.25058 Eigenvalues --- 0.31672 0.34040 0.34414 0.34588 0.34670 Eigenvalues --- 0.34827 0.34903 0.35015 0.35049 0.35062 Eigenvalues --- 0.35196 0.36448 0.40998 0.41495 0.42960 Eigenvalues --- 0.45108 0.46126 0.46486 0.51031 0.57376 Eigenvalues --- 0.88097 1.74458 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-6.45018937D-05. DidBck=T Rises=F RFO-DIIS coefs: -0.31643 3.94427 -7.02497 4.39713 Iteration 1 RMS(Cart)= 0.09879222 RMS(Int)= 0.00219616 Iteration 2 RMS(Cart)= 0.00495372 RMS(Int)= 0.00006287 Iteration 3 RMS(Cart)= 0.00001010 RMS(Int)= 0.00006267 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006267 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86096 0.00095 0.00381 -0.00036 0.00344 2.86440 R2 2.05988 0.00027 0.00072 -0.00004 0.00068 2.06056 R3 2.06785 0.00045 0.00117 -0.00012 0.00105 2.06890 R4 2.06806 0.00062 0.00147 -0.00020 0.00127 2.06933 R5 2.79865 0.00063 0.00064 -0.00003 0.00061 2.79926 R6 2.33221 -0.00032 -0.00006 -0.00020 -0.00027 2.33195 R7 2.56679 0.00152 0.00085 0.00008 0.00093 2.56772 R8 2.05890 0.00006 0.00013 -0.00004 0.00009 2.05899 R9 2.77196 0.00063 -0.00070 0.00006 -0.00065 2.77131 R10 2.06323 0.00022 0.00061 0.00000 0.00060 2.06383 R11 2.66461 0.00043 0.00098 -0.00042 0.00057 2.66517 R12 2.65934 0.00040 0.00067 -0.00019 0.00047 2.65982 R13 2.63033 0.00011 0.00036 0.00001 0.00038 2.63070 R14 2.05783 0.00007 0.00007 -0.00001 0.00006 2.05789 R15 2.63939 -0.00012 -0.00001 -0.00011 -0.00012 2.63927 R16 2.05439 0.00024 0.00063 -0.00011 0.00052 2.05491 R17 2.63847 0.00021 0.00094 -0.00026 0.00069 2.63916 R18 2.05480 0.00014 0.00034 -0.00005 0.00029 2.05508 R19 2.63527 0.00022 0.00000 -0.00018 -0.00018 2.63509 R20 2.05508 0.00007 0.00020 -0.00002 0.00017 2.05526 R21 2.04437 -0.00029 0.00095 -0.00007 0.00088 2.04525 A1 1.90615 0.00008 -0.00017 -0.00030 -0.00048 1.90567 A2 1.93010 -0.00020 -0.00188 -0.00035 -0.00224 1.92786 A3 1.92600 -0.00018 -0.00014 -0.00009 -0.00023 1.92578 A4 1.91776 -0.00007 -0.00147 0.00010 -0.00139 1.91637 A5 1.91272 0.00003 0.00058 0.00019 0.00076 1.91348 A6 1.87090 0.00034 0.00315 0.00048 0.00363 1.87453 A7 1.99941 -0.00100 -0.00158 -0.00007 -0.00164 1.99777 A8 2.10195 -0.00093 -0.00105 -0.00012 -0.00116 2.10079 A9 2.18180 0.00193 0.00262 0.00019 0.00281 2.18462 A10 2.28778 0.00391 0.00625 -0.00001 0.00652 2.29430 A11 1.98337 -0.00205 -0.00324 -0.00010 -0.00305 1.98032 A12 2.00915 -0.00187 -0.00229 0.00006 -0.00194 2.00721 A13 2.34176 0.00450 0.00691 -0.00032 0.00675 2.34850 A14 1.98190 -0.00227 -0.00392 -0.00025 -0.00401 1.97790 A15 1.95858 -0.00224 -0.00299 0.00050 -0.00233 1.95625 A16 2.02494 -0.00193 -0.00178 0.00050 -0.00127 2.02367 A17 2.19075 0.00243 0.00224 -0.00046 0.00179 2.19255 A18 2.06717 -0.00050 -0.00038 -0.00003 -0.00037 2.06680 A19 2.11469 0.00040 0.00048 -0.00015 0.00035 2.11504 A20 2.08174 -0.00019 0.00013 -0.00002 0.00011 2.08185 A21 2.08668 -0.00022 -0.00059 0.00017 -0.00041 2.08627 A22 2.09252 -0.00002 -0.00020 0.00018 0.00000 2.09252 A23 2.09190 0.00000 0.00000 -0.00013 -0.00013 2.09177 A24 2.09874 0.00002 0.00020 -0.00006 0.00013 2.09888 A25 2.08515 -0.00016 -0.00019 -0.00007 -0.00025 2.08490 A26 2.09836 0.00005 0.00008 0.00018 0.00024 2.09860 A27 2.09962 0.00011 0.00017 -0.00010 0.00006 2.09967 A28 2.11135 0.00024 0.00051 -0.00017 0.00035 2.11171 A29 2.09196 -0.00010 -0.00012 -0.00005 -0.00017 2.09179 A30 2.07985 -0.00014 -0.00039 0.00021 -0.00018 2.07967 A31 2.09520 0.00003 -0.00022 0.00026 0.00005 2.09525 A32 2.08320 0.00020 0.00011 -0.00020 -0.00010 2.08311 A33 2.10478 -0.00024 0.00011 -0.00006 0.00004 2.10483 D1 -3.12955 0.00003 -0.00036 -0.00160 -0.00195 -3.13150 D2 0.01892 0.00008 -0.00353 -0.00094 -0.00450 0.01443 D3 -1.01707 -0.00013 -0.00354 -0.00189 -0.00540 -1.02247 D4 2.13140 -0.00008 -0.00670 -0.00124 -0.00795 2.12346 D5 1.04998 0.00005 -0.00089 -0.00158 -0.00245 1.04753 D6 -2.08473 0.00010 -0.00405 -0.00092 -0.00499 -2.08972 D7 2.74064 -0.00030 0.11170 0.00398 0.11565 2.85628 D8 -0.31409 0.00007 0.08362 0.00472 0.08842 -0.22567 D9 -0.40820 -0.00038 0.11510 0.00329 0.11831 -0.28989 D10 2.82026 0.00000 0.08703 0.00403 0.09109 2.91135 D11 0.02663 0.00012 -0.01168 0.00153 -0.01018 0.01645 D12 -3.06333 0.00048 -0.02610 0.00347 -0.02269 -3.08603 D13 3.08033 -0.00026 0.01650 0.00077 0.01734 3.09768 D14 -0.00963 0.00010 0.00209 0.00272 0.00483 -0.00480 D15 -2.78750 0.00055 -0.09912 0.00558 -0.09353 -2.88102 D16 0.38185 0.00072 -0.10636 0.00520 -0.10112 0.28073 D17 0.30298 0.00019 -0.08477 0.00364 -0.08117 0.22181 D18 -2.81087 0.00036 -0.09201 0.00326 -0.08876 -2.89962 D19 3.14042 -0.00002 -0.00062 0.00080 0.00010 3.14051 D20 0.01270 0.00000 -0.00573 0.00105 -0.00473 0.00798 D21 -0.02686 -0.00012 0.00600 0.00114 0.00715 -0.01971 D22 3.12861 -0.00010 0.00090 0.00139 0.00233 3.13094 D23 3.13312 -0.00008 0.00401 -0.00094 0.00301 3.13614 D24 -0.00975 0.00003 0.00487 -0.00141 0.00342 -0.00633 D25 0.01989 0.00011 -0.00339 -0.00133 -0.00474 0.01515 D26 -3.12298 0.00022 -0.00253 -0.00180 -0.00433 -3.12732 D27 0.01698 0.00007 -0.00473 0.00031 -0.00443 0.01255 D28 -3.13127 0.00001 -0.00322 -0.00073 -0.00395 -3.13522 D29 -3.13854 0.00005 0.00037 0.00005 0.00041 -3.13812 D30 -0.00360 -0.00001 0.00188 -0.00099 0.00089 -0.00271 D31 0.00018 0.00001 0.00076 -0.00156 -0.00078 -0.00060 D32 3.13041 0.00004 0.00608 -0.00001 0.00609 3.13649 D33 -3.13473 0.00006 -0.00075 -0.00051 -0.00126 -3.13599 D34 -0.00450 0.00009 0.00457 0.00104 0.00561 0.00111 D35 -0.00693 -0.00001 0.00179 0.00136 0.00315 -0.00377 D36 3.12908 -0.00008 0.00363 -0.00011 0.00351 3.13259 D37 -3.13715 -0.00005 -0.00354 -0.00019 -0.00372 -3.14087 D38 -0.00114 -0.00012 -0.00170 -0.00166 -0.00337 -0.00451 D39 -0.00337 -0.00005 -0.00042 0.00011 -0.00033 -0.00370 D40 3.13952 -0.00017 -0.00129 0.00058 -0.00074 3.13878 D41 -3.13941 0.00002 -0.00224 0.00157 -0.00068 -3.14010 D42 0.00348 -0.00010 -0.00312 0.00204 -0.00109 0.00238 Item Value Threshold Converged? Maximum Force 0.004500 0.000450 NO RMS Force 0.000894 0.000300 NO Maximum Displacement 0.308395 0.001800 NO RMS Displacement 0.098795 0.001200 NO Predicted change in Energy=-2.816660D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005866 0.190854 0.065162 2 6 0 0.010311 -0.044548 1.562458 3 6 0 1.363921 -0.193297 2.145449 4 6 0 1.803088 -0.122787 3.429364 5 6 0 1.157462 0.101596 4.726855 6 6 0 2.018092 0.422506 5.797098 7 6 0 1.521063 0.658550 7.075850 8 6 0 0.148768 0.564034 7.317666 9 6 0 -0.712191 0.233128 6.269002 10 6 0 -0.222602 0.000324 4.984271 11 1 0 -0.895319 -0.258261 4.176833 12 1 0 -1.781023 0.149534 6.451953 13 1 0 -0.245132 0.742618 8.315471 14 1 0 2.203772 0.910216 7.883958 15 1 0 3.089461 0.494610 5.615817 16 1 0 2.886399 -0.225693 3.522106 17 1 0 2.144571 -0.335913 1.398850 18 8 0 -1.046939 -0.103753 2.196103 19 1 0 -1.038078 0.297616 -0.269681 20 1 0 0.560851 1.093138 -0.186497 21 1 0 0.465479 -0.648273 -0.457161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515775 0.000000 3 C 2.520215 1.481305 0.000000 4 C 3.832564 2.589500 1.358778 0.000000 5 C 4.805485 3.369083 2.606385 1.466514 0.000000 6 C 6.083187 4.709723 3.760544 2.439207 1.410349 7 C 7.190271 5.759705 5.005915 3.739904 2.441348 8 C 7.263745 5.788951 5.366747 4.281050 2.818442 9 C 6.244063 4.769766 4.636353 3.810099 2.427163 10 C 4.927567 3.430024 3.257829 2.556621 1.407514 11 H 4.230683 2.775031 3.038899 2.803295 2.155442 12 H 6.629027 5.210922 5.343612 4.696388 3.407779 13 H 8.272200 6.803533 6.444700 5.368256 3.905937 14 H 8.156810 6.759009 5.903691 4.590321 3.422853 15 H 6.362632 5.118747 3.936262 2.610844 2.162714 16 H 4.526497 3.484956 2.052845 1.092133 2.132548 17 H 2.584684 2.160261 1.089571 2.070029 3.498774 18 O 2.389882 1.234013 2.413053 3.105471 3.362478 19 H 1.090403 2.138441 3.441431 4.683151 5.461153 20 H 1.094813 2.157839 2.781692 4.011992 5.047785 21 H 1.095044 2.156507 2.790659 4.143719 5.283481 6 7 8 9 10 6 C 0.000000 7 C 1.392107 0.000000 8 C 2.413821 1.396639 0.000000 9 C 2.777230 2.412345 1.396583 0.000000 10 C 2.420668 2.801487 2.429077 1.394428 0.000000 11 H 3.402450 3.883779 3.410442 2.156889 1.082298 12 H 3.864794 3.398840 2.155310 1.087594 2.145934 13 H 3.401009 2.159438 1.087504 2.160036 3.412975 14 H 2.151121 1.087412 2.159530 3.401377 3.888878 15 H 1.088987 2.149057 3.398350 3.866210 3.407774 16 H 2.519862 3.908340 4.746006 4.550364 3.443094 17 H 4.464950 5.797072 6.310746 5.674794 4.309502 18 O 4.757996 5.566657 5.301515 4.100495 2.909338 19 H 6.794231 7.786931 7.684231 6.547117 5.325166 20 H 6.194893 7.338430 7.534071 6.635791 5.342741 21 H 6.532452 7.718050 7.875146 6.885132 5.522981 11 12 13 14 15 11 H 0.000000 12 H 2.475266 0.000000 13 H 4.307298 2.486646 0.000000 14 H 4.971164 4.302077 2.492273 0.000000 15 H 4.303017 4.953768 4.297575 2.470149 0.000000 16 H 3.838114 5.523553 5.806932 4.558730 2.223442 17 H 4.118757 6.417150 7.396861 6.604011 4.400613 18 O 1.992525 4.326118 6.229439 6.629249 5.400211 19 H 4.483399 6.764190 8.633170 8.795834 7.191277 20 H 4.794305 7.102379 8.547276 8.238015 6.357590 21 H 4.845388 7.308839 8.910590 8.661686 6.713607 16 17 18 19 20 16 H 0.000000 17 H 2.251816 0.000000 18 O 4.152626 3.297764 0.000000 19 H 5.482064 3.648919 2.498252 0.000000 20 H 4.571785 2.657758 3.113570 1.787834 0.000000 21 H 4.676964 2.522240 3.102212 1.786208 1.764898 21 21 H 0.000000 Stoichiometry C10H10O Framework group C1[X(C10H10O)] Deg. of freedom 57 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 -3.983019 -0.099818 0.357712 2 6 0 -2.516813 -0.249552 0.003604 3 6 0 -1.804004 1.030911 -0.212225 4 6 0 -0.478467 1.327093 -0.251045 5 6 0 0.754974 0.544610 -0.120636 6 6 0 1.934897 1.284842 0.100548 7 6 0 3.166878 0.652191 0.241751 8 6 0 3.249562 -0.738958 0.149729 9 6 0 2.090174 -1.481953 -0.083130 10 6 0 0.851723 -0.856019 -0.220512 11 1 0 -0.042343 -1.437873 -0.403439 12 1 0 2.148426 -2.564947 -0.164320 13 1 0 4.209758 -1.238685 0.254423 14 1 0 4.062135 1.243856 0.417572 15 1 0 1.877648 2.370096 0.170113 16 1 0 -0.277076 2.392971 -0.377920 17 1 0 -2.470339 1.887741 -0.307114 18 8 0 -2.008795 -1.370295 -0.089347 19 1 0 -4.418409 -1.088330 0.506910 20 1 0 -4.097757 0.497218 1.268206 21 1 0 -4.517109 0.420236 -0.444419 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9554248 0.5970869 0.5043283 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 348 primitive gaussians, 185 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 538.0068522805 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 185 RedAO= T EigKep= 4.52D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "/scratch/webmo-13362/200528/Gau-16405.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001427 0.000515 0.001325 Ang= -0.23 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -459.347438572 A.U. after 15 cycles NFock= 15 Conv=0.55D-08 -V/T= 2.0023 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 12 185 NBasis= 185 NAE= 39 NBE= 39 NFC= 11 NFV= 0 NROrb= 174 NOA= 28 NOB= 28 NVA= 146 NVB= 146 Disk-based method using ON**2 memory for 28 occupieds at a time. Estimated scratch disk usage= 309700275 words. Actual scratch disk usage= 287377075 words. GetIJB would need an additional 47607774 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 12 to 39 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7009823965D-01 E2= -0.1913764607D+00 alpha-beta T2 = 0.3744040288D+00 E2= -0.1059757512D+01 beta-beta T2 = 0.7009823965D-01 E2= -0.1913764607D+00 ANorm= 0.1230691069D+01 E2 = -0.1442510433D+01 EUMP2 = -0.46078994900529D+03 IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.42D-03 Max=7.98D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.50D-03 Max=3.35D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=5.92D-04 Max=1.13D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.97D-04 Max=1.00D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.68D-05 Max=1.82D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.60D-05 Max=1.11D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.42D-05 Max=4.69D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=5.08D-06 Max=2.02D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.02D-06 Max=4.77D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=6.52D-07 Max=2.06D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.89D-07 Max=3.99D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.33D-08 Max=9.79D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.34D-08 Max=1.75D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=4.10D-09 Max=4.81D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.12D-09 Max=1.90D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=3.98D-10 Max=1.19D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=1.96D-10 Max=5.17D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=6.51D-11 Max=1.33D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=1.98D-11 Max=4.06D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 18 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 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 -0.000186605 0.000148984 -0.000027314 2 6 0.001423603 0.000034371 -0.000110469 3 6 -0.000768589 -0.000446297 -0.000703273 4 6 -0.000604703 -0.000065646 0.001160701 5 6 0.000455287 0.000199474 -0.000644728 6 6 0.000209715 -0.000020879 0.000133332 7 6 0.000068883 0.000106563 -0.000079487 8 6 -0.000021796 0.000052865 0.000164224 9 6 0.000415727 0.000100173 0.000014153 10 6 -0.000692135 -0.000320415 0.001147113 11 1 0.000530608 -0.000010618 0.001302594 12 1 -0.000017187 -0.000056776 0.000001244 13 1 0.000036082 0.000013119 0.000076965 14 1 0.000034394 -0.000012455 0.000031336 15 1 0.000046733 -0.000002428 0.000036295 16 1 0.000038330 0.000069991 0.000051031 17 1 -0.000014670 0.000235156 0.000061172 18 8 -0.000976624 -0.000044356 -0.002525326 19 1 0.000003708 0.000026883 -0.000052613 20 1 0.000008758 0.000070719 -0.000045353 21 1 0.000010482 -0.000078427 0.000008404 ------------------------------------------------------------------- Cartesian Forces: Max 0.002525326 RMS 0.000525102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009725667 RMS 0.001901458 Search for a local minimum. Step number 12 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 9 11 12 10 DE= 2.16D-04 DEPred=-2.82D-04 R=-7.68D-01 Trust test=-7.68D-01 RLast= 4.29D-01 DXMaxT set to 8.92D-02 ITU= -1 -1 1 1 0 -1 1 1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00039 0.00499 0.00891 0.01736 0.01812 Eigenvalues --- 0.01961 0.01967 0.02049 0.02084 0.02112 Eigenvalues --- 0.02130 0.02145 0.02159 0.02290 0.02524 Eigenvalues --- 0.03734 0.07342 0.07411 0.15783 0.15974 Eigenvalues --- 0.15996 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16119 0.16283 0.16480 0.22000 0.22023 Eigenvalues --- 0.22222 0.23461 0.24347 0.24642 0.25120 Eigenvalues --- 0.31284 0.34043 0.34414 0.34589 0.34695 Eigenvalues --- 0.34838 0.34904 0.35022 0.35051 0.35069 Eigenvalues --- 0.35249 0.36508 0.40968 0.41134 0.41519 Eigenvalues --- 0.45085 0.46093 0.46504 0.50886 0.51603 Eigenvalues --- 0.87876 1.19022 RFO step: Lambda=-9.73066526D-05 EMin= 3.86299666D-04 Quartic linear search produced a step of -0.88709. Iteration 1 RMS(Cart)= 0.19711094 RMS(Int)= 0.01264846 Iteration 2 RMS(Cart)= 0.04157322 RMS(Int)= 0.00041655 Iteration 3 RMS(Cart)= 0.00078594 RMS(Int)= 0.00004783 Iteration 4 RMS(Cart)= 0.00000027 RMS(Int)= 0.00004783 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86440 0.00014 -0.00803 0.00358 -0.00445 2.85995 R2 2.06056 0.00002 -0.00175 0.00100 -0.00075 2.05982 R3 2.06890 0.00007 -0.00254 0.00125 -0.00128 2.06761 R4 2.06933 0.00006 -0.00321 0.00174 -0.00147 2.06786 R5 2.79926 0.00084 -0.00217 0.00200 -0.00016 2.79910 R6 2.33195 -0.00046 0.00116 -0.00143 -0.00026 2.33168 R7 2.56772 0.00337 -0.00050 -0.00218 -0.00268 2.56504 R8 2.05899 -0.00008 -0.00041 0.00047 0.00006 2.05905 R9 2.77131 0.00147 0.00053 0.00118 0.00171 2.77302 R10 2.06383 0.00004 -0.00141 0.00065 -0.00076 2.06307 R11 2.66517 0.00067 -0.00051 -0.00109 -0.00160 2.66357 R12 2.65982 0.00072 -0.00034 -0.00103 -0.00136 2.65846 R13 2.63070 -0.00017 -0.00095 0.00054 -0.00042 2.63028 R14 2.05789 0.00004 -0.00020 0.00018 -0.00002 2.05786 R15 2.63927 -0.00046 -0.00002 0.00046 0.00043 2.63970 R16 2.05491 0.00004 -0.00126 0.00060 -0.00066 2.05425 R17 2.63916 -0.00014 -0.00121 -0.00014 -0.00135 2.63781 R18 2.05508 0.00006 -0.00067 0.00029 -0.00038 2.05470 R19 2.63509 0.00021 -0.00004 0.00064 0.00061 2.63570 R20 2.05526 0.00002 -0.00040 0.00016 -0.00024 2.05502 R21 2.04525 -0.00130 -0.00199 0.00070 -0.00129 2.04396 A1 1.90567 0.00008 0.00130 -0.00108 0.00023 1.90590 A2 1.92786 0.00005 0.00537 -0.00259 0.00279 1.93066 A3 1.92578 -0.00008 0.00114 -0.00162 -0.00048 1.92529 A4 1.91637 -0.00006 0.00280 -0.00062 0.00220 1.91857 A5 1.91348 -0.00001 -0.00155 0.00044 -0.00111 1.91237 A6 1.87453 0.00002 -0.00924 0.00555 -0.00369 1.87084 A7 1.99777 -0.00178 0.00374 -0.00181 0.00192 1.99969 A8 2.10079 -0.00217 0.00048 0.00307 0.00354 2.10433 A9 2.18462 0.00395 -0.00424 -0.00125 -0.00549 2.17912 A10 2.29430 0.00862 -0.00594 -0.01076 -0.01693 2.27737 A11 1.98032 -0.00429 0.00397 0.00253 0.00626 1.98658 A12 2.00721 -0.00435 -0.00049 0.00731 0.00658 2.01379 A13 2.34850 0.00973 -0.00585 -0.01152 -0.01746 2.33104 A14 1.97790 -0.00482 0.00405 0.00569 0.00964 1.98754 A15 1.95625 -0.00491 0.00136 0.00534 0.00661 1.96286 A16 2.02367 -0.00407 0.00117 0.00203 0.00317 2.02684 A17 2.19255 0.00534 -0.00123 -0.00369 -0.00495 2.18760 A18 2.06680 -0.00128 -0.00013 0.00149 0.00132 2.06811 A19 2.11504 0.00094 0.00008 -0.00139 -0.00133 2.11371 A20 2.08185 -0.00043 -0.00022 0.00002 -0.00020 2.08165 A21 2.08627 -0.00051 0.00004 0.00137 0.00141 2.08768 A22 2.09252 -0.00002 -0.00019 0.00044 0.00023 2.09276 A23 2.09177 0.00000 0.00034 -0.00027 0.00008 2.09184 A24 2.09888 0.00002 -0.00015 -0.00019 -0.00034 2.09854 A25 2.08490 -0.00032 0.00032 0.00019 0.00052 2.08542 A26 2.09860 0.00009 -0.00055 0.00025 -0.00027 2.09833 A27 2.09967 0.00022 0.00005 -0.00041 -0.00032 2.09935 A28 2.11171 0.00049 -0.00027 -0.00075 -0.00103 2.11068 A29 2.09179 -0.00023 0.00021 0.00018 0.00039 2.09218 A30 2.07967 -0.00026 0.00006 0.00056 0.00062 2.08030 A31 2.09525 0.00019 0.00002 -0.00012 -0.00010 2.09515 A32 2.08311 0.00032 -0.00038 0.00110 0.00072 2.08382 A33 2.10483 -0.00051 0.00036 -0.00099 -0.00062 2.10420 D1 -3.13150 -0.00006 0.00126 0.00432 0.00558 -3.12592 D2 0.01443 0.00006 0.00564 0.00454 0.01019 0.02462 D3 -1.02247 -0.00005 0.00900 0.00124 0.01022 -1.01225 D4 2.12346 0.00007 0.01337 0.00146 0.01483 2.13829 D5 1.04753 -0.00005 0.00163 0.00547 0.00710 1.05464 D6 -2.08972 0.00007 0.00601 0.00570 0.01171 -2.07801 D7 2.85628 -0.00051 -0.16494 -0.08826 -0.25317 2.60311 D8 -0.22567 0.00007 -0.12556 -0.06830 -0.19390 -0.41957 D9 -0.28989 -0.00066 -0.16953 -0.08848 -0.25798 -0.54787 D10 2.91135 -0.00007 -0.13015 -0.06852 -0.19871 2.71264 D11 0.01645 0.00024 0.01727 0.00314 0.02042 0.03687 D12 -3.08603 0.00070 0.03050 0.02063 0.05115 -3.03488 D13 3.09768 -0.00035 -0.02239 -0.01720 -0.03962 3.05805 D14 -0.00480 0.00012 -0.00916 0.00028 -0.00890 -0.01370 D15 -2.88102 0.00075 0.11679 0.10612 0.22291 -2.65812 D16 0.28073 0.00100 0.12579 0.11598 0.24176 0.52248 D17 0.22181 0.00029 0.10374 0.08880 0.19256 0.41437 D18 -2.89962 0.00054 0.11274 0.09867 0.21141 -2.68821 D19 3.14051 -0.00004 0.00003 -0.00033 -0.00026 3.14025 D20 0.00798 0.00005 0.00803 0.00148 0.00954 0.01752 D21 -0.01971 -0.00018 -0.00831 -0.00951 -0.01783 -0.03754 D22 3.13094 -0.00010 -0.00031 -0.00770 -0.00803 3.12291 D23 3.13614 -0.00013 -0.00459 -0.00209 -0.00665 3.12949 D24 -0.00633 0.00002 -0.00502 -0.00401 -0.00901 -0.01534 D25 0.01515 0.00015 0.00459 0.00799 0.01259 0.02774 D26 -3.12732 0.00030 0.00416 0.00607 0.01023 -3.11709 D27 0.01255 0.00010 0.00510 0.00626 0.01136 0.02390 D28 -3.13522 0.00006 0.00669 0.00088 0.00757 -3.12766 D29 -3.13812 0.00001 -0.00293 0.00443 0.00151 -3.13661 D30 -0.00271 -0.00003 -0.00133 -0.00095 -0.00228 -0.00499 D31 -0.00060 0.00004 0.00192 -0.00137 0.00054 -0.00006 D32 3.13649 -0.00004 -0.01310 0.00435 -0.00875 3.12774 D33 -3.13599 0.00008 0.00032 0.00403 0.00434 -3.13165 D34 0.00111 -0.00001 -0.01470 0.00975 -0.00495 -0.00385 D35 -0.00377 -0.00006 -0.00561 -0.00006 -0.00567 -0.00944 D36 3.13259 -0.00013 -0.00458 -0.00312 -0.00770 3.12489 D37 -3.14087 0.00002 0.00942 -0.00578 0.00363 -3.13724 D38 -0.00451 -0.00005 0.01045 -0.00885 0.00161 -0.00290 D39 -0.00370 -0.00004 0.00228 -0.00334 -0.00105 -0.00475 D40 3.13878 -0.00019 0.00272 -0.00140 0.00134 3.14012 D41 -3.14010 0.00003 0.00126 -0.00030 0.00096 -3.13913 D42 0.00238 -0.00012 0.00170 0.00165 0.00335 0.00574 Item Value Threshold Converged? Maximum Force 0.009726 0.000450 NO RMS Force 0.001901 0.000300 NO Maximum Displacement 0.719502 0.001800 NO RMS Displacement 0.228492 0.001200 NO Predicted change in Energy=-3.675124D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.046263 0.420259 0.161600 2 6 0 0.010566 -0.101974 1.581612 3 6 0 1.339075 -0.418433 2.155133 4 6 0 1.781887 -0.361166 3.436952 5 6 0 1.143333 -0.018876 4.713039 6 6 0 1.990256 0.506509 5.709728 7 6 0 1.493171 0.867751 6.958630 8 6 0 0.139177 0.684321 7.248959 9 6 0 -0.703627 0.138599 6.279260 10 6 0 -0.215044 -0.215321 5.021741 11 1 0 -0.873211 -0.639005 4.275279 12 1 0 -1.755544 -0.021419 6.503882 13 1 0 -0.252097 0.952709 8.227273 14 1 0 2.162327 1.283116 7.707900 15 1 0 3.047523 0.647251 5.490079 16 1 0 2.850638 -0.556342 3.544423 17 1 0 2.100916 -0.635809 1.407082 18 8 0 -1.064102 -0.245464 2.170630 19 1 0 -0.970277 0.638431 -0.165763 20 1 0 0.660270 1.323675 0.098644 21 1 0 0.494587 -0.322609 -0.505158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513418 0.000000 3 C 2.519710 1.481219 0.000000 4 C 3.788264 2.578187 1.357359 0.000000 5 C 4.702340 3.331052 2.596314 1.467417 0.000000 6 C 5.879479 4.618524 3.730241 2.441677 1.409502 7 C 6.963720 5.661343 4.975098 3.741097 2.439502 8 C 7.092885 5.723078 5.348167 4.280529 2.816683 9 C 6.169880 4.757714 4.635876 3.808708 2.426748 10 C 4.908484 3.449382 3.267106 2.553538 1.406795 11 H 4.346243 2.885361 3.072114 2.798130 2.154679 12 H 6.608035 5.230141 5.352187 4.694135 3.407435 13 H 8.088732 6.733955 6.425165 5.367544 3.903977 14 H 7.884725 6.639274 5.865683 4.592319 3.420924 15 H 6.119785 5.006053 3.895683 2.614205 2.161817 16 H 4.501307 3.482110 2.057661 1.091729 2.137621 17 H 2.624519 2.164487 1.089603 2.073061 3.496703 18 O 2.390041 1.233873 2.409444 3.117148 3.374605 19 H 1.090009 2.136251 3.440440 4.642537 5.357435 20 H 1.094134 2.157263 2.779364 3.903974 4.829952 21 H 1.094264 2.153501 2.792757 4.147151 5.267135 6 7 8 9 10 6 C 0.000000 7 C 1.391885 0.000000 8 C 2.413989 1.396867 0.000000 9 C 2.777901 2.412287 1.395868 0.000000 10 C 2.420271 2.800461 2.428029 1.394750 0.000000 11 H 3.401366 3.882067 3.408649 2.156238 1.081618 12 H 3.865282 3.398760 2.154803 1.087469 2.146505 13 H 3.400775 2.159313 1.087302 2.159029 3.411905 14 H 2.150679 1.087062 2.159241 3.400680 3.887500 15 H 1.088975 2.149714 3.399045 3.866867 3.407009 16 H 2.560948 3.940503 4.755507 4.538180 3.420112 17 H 4.453078 5.783574 6.302277 5.674794 4.313495 18 O 4.734953 5.541104 5.301114 4.142256 2.975003 19 H 6.580543 7.541759 7.497405 6.469872 5.311258 20 H 5.824164 6.925387 7.197729 6.439303 5.231784 21 H 6.445872 7.623795 7.827295 6.904836 5.573303 11 12 13 14 15 11 H 0.000000 12 H 2.475196 0.000000 13 H 4.305530 2.485831 0.000000 14 H 4.969097 4.301301 2.491658 0.000000 15 H 4.301435 4.954227 4.298025 2.471158 0.000000 16 H 3.795792 5.501041 5.816637 4.603467 2.296296 17 H 4.131828 6.420836 7.387493 6.586832 4.383284 18 O 2.149619 4.393787 6.227190 6.588457 5.359211 19 H 4.622133 6.748052 8.429567 8.498435 6.937675 20 H 4.862916 6.976569 8.188078 7.756197 5.934989 21 H 4.982325 7.367527 8.856597 8.533114 6.587942 16 17 18 19 20 16 H 0.000000 17 H 2.266413 0.000000 18 O 4.160426 3.279133 0.000000 19 H 5.458237 3.678281 2.499761 0.000000 20 H 4.495061 2.761711 3.119100 1.788338 0.000000 21 H 4.690919 2.516952 3.097629 1.784549 1.761329 21 21 H 0.000000 Stoichiometry C10H10O Framework group C1[X(C10H10O)] Deg. of freedom 57 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 -3.842409 -0.071935 0.659800 2 6 0 -2.488285 -0.266988 0.012702 3 6 0 -1.816057 0.986980 -0.399225 4 6 0 -0.496462 1.296194 -0.473251 5 6 0 0.735248 0.537728 -0.226407 6 6 0 1.856863 1.289695 0.177597 7 6 0 3.077659 0.675172 0.440968 8 6 0 3.211785 -0.705660 0.278026 9 6 0 2.115416 -1.456820 -0.148802 10 6 0 0.885914 -0.849679 -0.403818 11 1 0 0.040662 -1.437335 -0.735644 12 1 0 2.217055 -2.529919 -0.292737 13 1 0 4.166528 -1.189274 0.469880 14 1 0 3.926021 1.273260 0.763887 15 1 0 1.758887 2.367128 0.301713 16 1 0 -0.300673 2.343014 -0.713475 17 1 0 -2.500648 1.816512 -0.573709 18 8 0 -2.026450 -1.399971 -0.146990 19 1 0 -4.248599 -1.043547 0.941045 20 1 0 -3.758491 0.567214 1.543868 21 1 0 -4.527172 0.424592 -0.034444 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7614853 0.6081627 0.5213212 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 348 primitive gaussians, 185 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 538.6751236215 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 185 RedAO= T EigKep= 4.62D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/200528/Gau-16405.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001917 -0.000410 -0.002091 Ang= 0.33 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.005302 -0.001258 -0.003952 Ang= 0.77 deg. 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(RHF) = -459.347423646 A.U. after 15 cycles NFock= 15 Conv=0.46D-08 -V/T= 2.0023 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 12 185 NBasis= 185 NAE= 39 NBE= 39 NFC= 11 NFV= 0 NROrb= 174 NOA= 28 NOB= 28 NVA= 146 NVB= 146 Disk-based method using ON**2 memory for 28 occupieds at a time. Estimated scratch disk usage= 309986475 words. Actual scratch disk usage= 287502507 words. GetIJB would need an additional 47611306 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 12 to 39 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7001144406D-01 E2= -0.1912795261D+00 alpha-beta T2 = 0.3746369556D+00 E2= -0.1060206881D+01 beta-beta T2 = 0.7001144406D-01 E2= -0.1912795261D+00 ANorm= 0.1230715176D+01 E2 = -0.1442765933D+01 EUMP2 = -0.46079018957910D+03 IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.36D-03 Max=6.99D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.47D-03 Max=2.99D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=5.64D-04 Max=9.54D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.76D-04 Max=8.70D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.22D-05 Max=1.68D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.39D-05 Max=1.03D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.36D-05 Max=4.46D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.97D-06 Max=2.01D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.94D-06 Max=4.46D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=6.29D-07 Max=1.92D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.90D-07 Max=4.14D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.29D-08 Max=1.03D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.48D-08 Max=1.52D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=5.22D-09 Max=1.18D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.68D-09 Max=3.39D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=6.35D-10 Max=1.26D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.03D-10 Max=2.85D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=6.01D-11 Max=1.19D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=2.05D-11 Max=6.27D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 18 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 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 0.000153456 0.000220993 -0.000862401 2 6 -0.001032372 -0.000458130 0.001105663 3 6 0.000826075 0.000260724 0.000530791 4 6 -0.000194580 -0.000412332 -0.000482375 5 6 -0.000351330 0.000267846 0.000168539 6 6 0.000144023 0.000117955 -0.000143895 7 6 -0.000182199 0.000151868 0.000021267 8 6 0.000298844 -0.000335957 0.000296705 9 6 -0.000423789 0.000056121 -0.000212396 10 6 0.000498043 0.000157057 -0.000494344 11 1 -0.000496438 -0.000238154 -0.000727518 12 1 -0.000059862 -0.000073262 0.000014158 13 1 -0.000076650 0.000218712 0.000054967 14 1 0.000197620 0.000044149 0.000228533 15 1 0.000058188 -0.000064751 0.000015611 16 1 0.000249632 -0.000085231 -0.000004684 17 1 0.000048540 0.000013272 -0.000149661 18 8 0.000406429 0.000093620 0.000947687 19 1 -0.000289717 0.000178831 -0.000123592 20 1 0.000078682 0.000545421 0.000215981 21 1 0.000147403 -0.000658751 -0.000399035 ------------------------------------------------------------------- Cartesian Forces: Max 0.001105663 RMS 0.000386687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003412187 RMS 0.000704604 Search for a local minimum. Step number 13 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 9 11 10 13 DE= -2.44D-05 DEPred=-3.68D-05 R= 6.63D-01 TightC=F SS= 1.41D+00 RLast= 2.17D-01 DXNew= 1.5000D-01 6.5237D-01 Trust test= 6.63D-01 RLast= 2.17D-01 DXMaxT set to 1.50D-01 ITU= 1 -1 -1 1 1 0 -1 1 1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00138 0.00499 0.00757 0.01732 0.01836 Eigenvalues --- 0.01955 0.01979 0.02049 0.02058 0.02112 Eigenvalues --- 0.02129 0.02149 0.02160 0.02255 0.02543 Eigenvalues --- 0.03762 0.07144 0.07351 0.14973 0.15952 Eigenvalues --- 0.15983 0.15998 0.15999 0.16000 0.16001 Eigenvalues --- 0.16041 0.16325 0.16462 0.22000 0.22031 Eigenvalues --- 0.22244 0.23448 0.23493 0.24556 0.25058 Eigenvalues --- 0.30789 0.34035 0.34415 0.34571 0.34681 Eigenvalues --- 0.34782 0.34902 0.35019 0.35052 0.35086 Eigenvalues --- 0.35151 0.36562 0.37887 0.41105 0.41508 Eigenvalues --- 0.45075 0.46080 0.46493 0.49548 0.51731 Eigenvalues --- 0.82956 0.93833 RFO step: Lambda=-9.93325834D-05 EMin= 1.37893928D-03 Quartic linear search produced a step of -0.29796. Iteration 1 RMS(Cart)= 0.03937342 RMS(Int)= 0.00044035 Iteration 2 RMS(Cart)= 0.00080905 RMS(Int)= 0.00000552 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000552 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85995 0.00120 -0.00137 0.00763 0.00626 2.86620 R2 2.05982 0.00034 -0.00037 0.00174 0.00138 2.06120 R3 2.06761 0.00048 -0.00047 0.00240 0.00193 2.06954 R4 2.06786 0.00075 -0.00064 0.00309 0.00245 2.07031 R5 2.79910 0.00012 -0.00068 0.00239 0.00171 2.80081 R6 2.33168 0.00009 0.00047 -0.00165 -0.00118 2.33050 R7 2.56504 -0.00131 0.00063 -0.00105 -0.00042 2.56461 R8 2.05905 0.00013 -0.00016 0.00054 0.00038 2.05943 R9 2.77302 -0.00044 -0.00033 0.00030 -0.00003 2.77299 R10 2.06307 0.00026 -0.00025 0.00135 0.00110 2.06417 R11 2.66357 0.00009 0.00031 -0.00033 -0.00003 2.66355 R12 2.65846 -0.00023 0.00029 -0.00050 -0.00021 2.65825 R13 2.63028 0.00032 -0.00020 0.00090 0.00071 2.63099 R14 2.05786 0.00004 -0.00006 0.00025 0.00019 2.05806 R15 2.63970 0.00028 -0.00014 0.00030 0.00017 2.63987 R16 2.05425 0.00030 -0.00023 0.00119 0.00096 2.05521 R17 2.63781 0.00056 0.00000 0.00075 0.00074 2.63855 R18 2.05470 0.00013 -0.00011 0.00061 0.00050 2.05520 R19 2.63570 0.00015 -0.00019 0.00046 0.00027 2.63596 R20 2.05502 0.00007 -0.00006 0.00034 0.00028 2.05530 R21 2.04396 0.00090 -0.00028 0.00165 0.00136 2.04532 A1 1.90590 0.00009 0.00037 -0.00153 -0.00117 1.90473 A2 1.93066 -0.00027 0.00097 -0.00512 -0.00415 1.92651 A3 1.92529 -0.00008 0.00053 -0.00164 -0.00111 1.92418 A4 1.91857 -0.00006 0.00028 -0.00219 -0.00192 1.91666 A5 1.91237 0.00000 -0.00019 0.00118 0.00100 1.91337 A6 1.87084 0.00032 -0.00200 0.00947 0.00746 1.87830 A7 1.99969 0.00048 0.00068 -0.00378 -0.00310 1.99659 A8 2.10433 0.00085 -0.00090 0.00158 0.00069 2.10502 A9 2.17912 -0.00132 0.00021 0.00222 0.00243 2.18155 A10 2.27737 -0.00307 0.00305 -0.00267 0.00036 2.27773 A11 1.98658 0.00146 -0.00053 -0.00105 -0.00160 1.98498 A12 2.01379 0.00163 -0.00213 0.00457 0.00243 2.01622 A13 2.33104 -0.00341 0.00324 -0.00287 0.00038 2.33142 A14 1.98754 0.00168 -0.00151 0.00076 -0.00075 1.98679 A15 1.96286 0.00173 -0.00151 0.00186 0.00035 1.96321 A16 2.02684 0.00136 -0.00055 0.00004 -0.00050 2.02633 A17 2.18760 -0.00192 0.00106 -0.00117 -0.00010 2.18750 A18 2.06811 0.00057 -0.00044 0.00109 0.00065 2.06877 A19 2.11371 -0.00032 0.00042 -0.00093 -0.00050 2.11321 A20 2.08165 0.00016 -0.00001 0.00011 0.00009 2.08173 A21 2.08768 0.00016 -0.00041 0.00088 0.00047 2.08814 A22 2.09276 -0.00006 -0.00013 0.00032 0.00020 2.09295 A23 2.09184 0.00003 0.00009 -0.00039 -0.00030 2.09154 A24 2.09854 0.00003 0.00005 0.00002 0.00007 2.09861 A25 2.08542 0.00011 -0.00005 -0.00005 -0.00011 2.08531 A26 2.09833 -0.00007 -0.00010 0.00048 0.00035 2.09869 A27 2.09935 -0.00004 0.00011 -0.00026 -0.00016 2.09919 A28 2.11068 -0.00014 0.00022 -0.00028 -0.00006 2.11063 A29 2.09218 0.00009 -0.00005 -0.00003 -0.00008 2.09210 A30 2.08030 0.00005 -0.00016 0.00029 0.00012 2.08042 A31 2.09515 -0.00016 0.00004 -0.00019 -0.00015 2.09500 A32 2.08382 -0.00002 -0.00034 0.00108 0.00074 2.08457 A33 2.10420 0.00018 0.00031 -0.00090 -0.00059 2.10361 D1 -3.12592 0.00014 -0.00124 0.00291 0.00166 -3.12426 D2 0.02462 0.00000 -0.00114 0.00018 -0.00096 0.02366 D3 -1.01225 -0.00005 -0.00002 -0.00406 -0.00408 -1.01633 D4 2.13829 -0.00019 0.00007 -0.00678 -0.00670 2.13159 D5 1.05464 0.00013 -0.00157 0.00343 0.00186 1.05650 D6 -2.07801 -0.00001 -0.00147 0.00071 -0.00076 -2.07877 D7 2.60311 0.00031 0.02003 0.04026 0.06028 2.66339 D8 -0.41957 0.00003 0.01560 0.03077 0.04638 -0.37319 D9 -0.54787 0.00047 0.01992 0.04311 0.06303 -0.48484 D10 2.71264 0.00019 0.01549 0.03362 0.04912 2.76176 D11 0.03687 -0.00019 -0.00029 -0.00944 -0.00974 0.02713 D12 -3.03488 -0.00034 -0.00500 -0.00449 -0.00950 -3.04438 D13 3.05805 0.00008 0.00429 -0.00016 0.00414 3.06219 D14 -0.01370 -0.00007 -0.00043 0.00480 0.00438 -0.00932 D15 -2.65812 -0.00032 -0.02719 0.00194 -0.02525 -2.68336 D16 0.52248 -0.00043 -0.02978 0.00305 -0.02674 0.49575 D17 0.41437 -0.00017 -0.02253 -0.00299 -0.02552 0.38885 D18 -2.68821 -0.00027 -0.02512 -0.00188 -0.02701 -2.71522 D19 3.14025 0.00004 0.00009 -0.00056 -0.00048 3.13978 D20 0.01752 -0.00004 -0.00015 -0.00382 -0.00397 0.01355 D21 -0.03754 0.00008 0.00252 -0.00163 0.00089 -0.03665 D22 3.12291 0.00000 0.00229 -0.00490 -0.00260 3.12031 D23 3.12949 0.00006 0.00044 0.00141 0.00185 3.13134 D24 -0.01534 0.00000 0.00100 -0.00028 0.00071 -0.01463 D25 0.02774 -0.00006 -0.00221 0.00256 0.00035 0.02809 D26 -3.11709 -0.00012 -0.00165 0.00087 -0.00078 -3.11787 D27 0.02390 -0.00002 -0.00167 0.00187 0.00020 0.02410 D28 -3.12766 -0.00006 -0.00001 -0.00348 -0.00349 -3.13114 D29 -3.13661 0.00006 -0.00143 0.00513 0.00370 -3.13291 D30 -0.00499 0.00002 0.00023 -0.00021 0.00002 -0.00497 D31 -0.00006 -0.00007 0.00048 -0.00301 -0.00253 -0.00259 D32 3.12774 0.00008 -0.00179 0.01050 0.00871 3.13645 D33 -3.13165 -0.00003 -0.00119 0.00236 0.00117 -3.13048 D34 -0.00385 0.00012 -0.00346 0.01587 0.01241 0.00856 D35 -0.00944 0.00009 -0.00020 0.00399 0.00379 -0.00565 D36 3.12489 0.00006 0.00075 0.00038 0.00114 3.12603 D37 -3.13724 -0.00006 0.00208 -0.00954 -0.00745 3.13850 D38 -0.00290 -0.00009 0.00303 -0.01314 -0.01011 -0.01301 D39 -0.00475 -0.00001 0.00108 -0.00377 -0.00269 -0.00744 D40 3.14012 0.00004 0.00051 -0.00206 -0.00155 3.13857 D41 -3.13913 0.00001 0.00014 -0.00019 -0.00006 -3.13919 D42 0.00574 0.00007 -0.00043 0.00152 0.00109 0.00683 Item Value Threshold Converged? Maximum Force 0.003412 0.000450 NO RMS Force 0.000705 0.000300 NO Maximum Displacement 0.134726 0.001800 NO RMS Displacement 0.039406 0.001200 NO Predicted change in Energy=-5.935180D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.034699 0.380843 0.140418 2 6 0 0.011367 -0.081128 1.584892 3 6 0 1.347241 -0.376875 2.154693 4 6 0 1.789775 -0.325593 3.436624 5 6 0 1.148310 -0.001742 4.716042 6 6 0 1.996126 0.494825 5.726629 7 6 0 1.496225 0.837282 6.980108 8 6 0 0.138790 0.662977 7.260244 9 6 0 -0.705587 0.147943 6.274691 10 6 0 -0.213883 -0.188248 5.013371 11 1 0 -0.873735 -0.589633 4.255121 12 1 0 -1.760660 -0.003989 6.490662 13 1 0 -0.256506 0.924226 8.239169 14 1 0 2.167004 1.227767 7.741941 15 1 0 3.056637 0.624956 5.515753 16 1 0 2.861409 -0.509388 3.541340 17 1 0 2.108864 -0.582963 1.402940 18 8 0 -1.056683 -0.192821 2.191266 19 1 0 -0.985270 0.590104 -0.184519 20 1 0 0.649164 1.281561 0.037938 21 1 0 0.472803 -0.393903 -0.498398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516729 0.000000 3 C 2.520756 1.482126 0.000000 4 C 3.800568 2.579032 1.357134 0.000000 5 C 4.724704 3.332122 2.596306 1.467401 0.000000 6 C 5.921651 4.628712 3.733583 2.441268 1.409489 7 C 7.008977 5.670682 4.978052 3.740953 2.439468 8 C 7.126174 5.725343 5.348673 4.280548 2.816727 9 C 6.183168 4.749812 4.632917 3.808633 2.426669 10 C 4.912365 3.437540 3.262626 2.553358 1.406684 11 H 4.324102 2.858690 3.064278 2.798918 2.155628 12 H 6.610371 5.216571 5.347777 4.694269 3.407549 13 H 8.122181 6.735124 6.425396 5.367843 3.904273 14 H 7.940224 6.653513 5.870624 4.592492 3.421330 15 H 6.171380 5.022339 3.901592 2.613668 2.161944 16 H 4.510994 3.483365 2.057438 1.092312 2.138303 17 H 2.612479 2.164356 1.089805 2.074592 3.498160 18 O 2.392944 1.233247 2.411237 3.109802 3.357528 19 H 1.090739 2.138844 3.442030 4.653176 5.377540 20 H 1.095154 2.157955 2.778197 3.928741 4.876543 21 H 1.095560 2.156582 2.793532 4.150118 5.272616 6 7 8 9 10 6 C 0.000000 7 C 1.392260 0.000000 8 C 2.414528 1.396957 0.000000 9 C 2.778480 2.412629 1.396262 0.000000 10 C 2.420634 2.800757 2.428457 1.394892 0.000000 11 H 3.402571 3.883086 3.409546 2.156607 1.082339 12 H 3.866006 3.399205 2.155229 1.087615 2.146825 13 H 3.401704 2.159828 1.087567 2.159505 3.412505 14 H 2.151252 1.087572 2.159785 3.401561 3.888293 15 H 1.089076 2.150420 3.399784 3.867539 3.407344 16 H 2.555905 3.937306 4.755770 4.541668 3.424534 17 H 4.457424 5.787679 6.304092 5.673563 4.311168 18 O 4.721366 5.523718 5.277886 4.112632 2.945269 19 H 6.621138 7.586224 7.529496 6.480364 5.312149 20 H 5.898684 7.007755 7.266694 6.482093 5.259289 21 H 6.470032 7.647958 7.837416 6.896153 5.558185 11 12 13 14 15 11 H 0.000000 12 H 2.475330 0.000000 13 H 4.306435 2.486230 0.000000 14 H 4.970609 4.302263 2.492543 0.000000 15 H 4.302586 4.955035 4.299241 2.471992 0.000000 16 H 3.803581 5.506129 5.817752 4.598365 2.285423 17 H 4.126849 6.418204 7.389223 6.592804 4.390054 18 O 2.109603 4.360739 6.202032 6.574209 5.351670 19 H 4.595065 6.746274 8.461752 8.554076 6.987942 20 H 4.858521 7.006964 8.258820 7.852287 6.019429 21 H 4.944433 7.347608 8.866477 8.567574 6.624521 16 17 18 19 20 16 H 0.000000 17 H 2.268147 0.000000 18 O 4.156243 3.285477 0.000000 19 H 5.466978 3.670119 2.502484 0.000000 20 H 4.513907 2.733204 3.117778 1.788568 0.000000 21 H 4.694492 2.515456 3.100654 1.786832 1.768032 21 21 H 0.000000 Stoichiometry C10H10O Framework group C1[X(C10H10O)] Deg. of freedom 57 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 -3.874627 -0.084495 0.600698 2 6 0 -2.487392 -0.265730 0.014864 3 6 0 -1.813695 0.998344 -0.365858 4 6 0 -0.494038 1.306502 -0.439045 5 6 0 0.737476 0.541859 -0.211100 6 6 0 1.869498 1.289212 0.171849 7 6 0 3.091370 0.668371 0.416741 8 6 0 3.215320 -0.713711 0.255576 9 6 0 2.106791 -1.460571 -0.148049 10 6 0 0.876880 -0.846957 -0.385791 11 1 0 0.022518 -1.431819 -0.701161 12 1 0 2.199904 -2.534915 -0.289544 13 1 0 4.168507 -1.203541 0.440788 14 1 0 3.949413 1.263532 0.720646 15 1 0 1.780026 2.368043 0.291041 16 1 0 -0.297916 2.358021 -0.660385 17 1 0 -2.499630 1.829923 -0.525993 18 8 0 -2.005188 -1.392710 -0.120383 19 1 0 -4.281395 -1.061354 0.865268 20 1 0 -3.832776 0.553446 1.489878 21 1 0 -4.532646 0.403388 -0.126786 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7971873 0.6075364 0.5189906 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 348 primitive gaussians, 185 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 538.7404476593 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 185 RedAO= T EigKep= 4.61D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "/scratch/webmo-13362/200528/Gau-16405.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.002030 0.000380 0.000403 Ang= -0.24 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -459.347456258 A.U. after 14 cycles NFock= 14 Conv=0.46D-08 -V/T= 2.0023 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 12 185 NBasis= 185 NAE= 39 NBE= 39 NFC= 11 NFV= 0 NROrb= 174 NOA= 28 NOB= 28 NVA= 146 NVB= 146 Disk-based method using ON**2 memory for 28 occupieds at a time. Estimated scratch disk usage= 309986475 words. Actual scratch disk usage= 287502507 words. GetIJB would need an additional 47610718 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 12 to 39 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7003860390D-01 E2= -0.1913011146D+00 alpha-beta T2 = 0.3746587527D+00 E2= -0.1060172656D+01 beta-beta T2 = 0.7003860390D-01 E2= -0.1913011146D+00 ANorm= 0.1230746099D+01 E2 = -0.1442774885D+01 EUMP2 = -0.46079023114335D+03 IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.37D-03 Max=7.26D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.48D-03 Max=3.06D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=5.69D-04 Max=1.03D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.80D-04 Max=8.94D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.32D-05 Max=1.72D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.44D-05 Max=1.04D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.37D-05 Max=4.49D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=5.00D-06 Max=2.01D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.96D-06 Max=4.49D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=6.34D-07 Max=1.94D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.90D-07 Max=4.12D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.31D-08 Max=1.01D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.46D-08 Max=1.57D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=5.11D-09 Max=1.15D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.62D-09 Max=3.42D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=6.20D-10 Max=1.38D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.03D-10 Max=3.17D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=6.12D-11 Max=1.27D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=2.08D-11 Max=6.19D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 18 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 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 -0.000322248 0.000047809 0.000516137 2 6 0.000760549 0.000049591 -0.000727427 3 6 -0.000455990 -0.000162655 -0.000277702 4 6 0.000247568 -0.000006683 0.000146151 5 6 0.000015493 0.000067655 -0.000278902 6 6 0.000046141 -0.000068640 0.000324708 7 6 0.000173526 0.000064756 0.000092634 8 6 0.000016699 0.000199063 -0.000004099 9 6 -0.000047888 0.000034324 -0.000052251 10 6 -0.000274426 -0.000270016 -0.000042427 11 1 0.000121718 0.000089083 0.000114204 12 1 0.000032321 -0.000025954 -0.000026214 13 1 0.000100300 -0.000129059 0.000025175 14 1 -0.000055689 0.000025082 -0.000042182 15 1 -0.000042796 0.000058971 0.000043137 16 1 -0.000112347 0.000009490 0.000038882 17 1 0.000037931 0.000038472 0.000205534 18 8 -0.000387354 -0.000013908 0.000180595 19 1 0.000151363 -0.000048829 -0.000064775 20 1 -0.000011950 -0.000333522 -0.000241580 21 1 0.000007079 0.000374971 0.000070402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000760549 RMS 0.000217343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000425524 RMS 0.000143750 Search for a local minimum. Step number 14 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 11 12 10 13 14 DE= -4.16D-05 DEPred=-5.94D-05 R= 7.00D-01 TightC=F SS= 1.41D+00 RLast= 1.26D-01 DXNew= 2.5227D-01 3.7756D-01 Trust test= 7.00D-01 RLast= 1.26D-01 DXMaxT set to 2.52D-01 ITU= 1 1 -1 -1 1 1 0 -1 1 1 1 -1 1 0 Eigenvalues --- 0.00030 0.00499 0.00692 0.01722 0.01859 Eigenvalues --- 0.01933 0.01971 0.02051 0.02103 0.02111 Eigenvalues --- 0.02128 0.02158 0.02163 0.02237 0.02564 Eigenvalues --- 0.03758 0.07353 0.07389 0.15598 0.15963 Eigenvalues --- 0.15988 0.15998 0.16000 0.16000 0.16001 Eigenvalues --- 0.16065 0.16404 0.16558 0.22004 0.22022 Eigenvalues --- 0.22302 0.23447 0.24033 0.24690 0.25113 Eigenvalues --- 0.30511 0.34043 0.34415 0.34577 0.34710 Eigenvalues --- 0.34777 0.34905 0.35023 0.35052 0.35094 Eigenvalues --- 0.35152 0.36623 0.38495 0.41210 0.41559 Eigenvalues --- 0.45119 0.46074 0.46565 0.49107 0.52468 Eigenvalues --- 0.88217 1.45496 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 RFO step: Lambda=-3.61030620D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.79752 0.20248 Iteration 1 RMS(Cart)= 0.00483502 RMS(Int)= 0.00000694 Iteration 2 RMS(Cart)= 0.00001095 RMS(Int)= 0.00000084 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86620 -0.00026 -0.00127 -0.00064 -0.00191 2.86429 R2 2.06120 -0.00013 -0.00028 -0.00024 -0.00052 2.06068 R3 2.06954 -0.00026 -0.00039 -0.00039 -0.00078 2.06876 R4 2.07031 -0.00030 -0.00050 -0.00039 -0.00088 2.06943 R5 2.80081 -0.00006 -0.00035 -0.00042 -0.00077 2.80005 R6 2.33050 0.00043 0.00024 0.00056 0.00080 2.33130 R7 2.56461 0.00039 0.00009 0.00057 0.00065 2.56526 R8 2.05943 -0.00012 -0.00008 -0.00020 -0.00028 2.05916 R9 2.77299 0.00011 0.00001 -0.00014 -0.00013 2.77285 R10 2.06417 -0.00011 -0.00022 -0.00017 -0.00039 2.06378 R11 2.66355 0.00035 0.00001 0.00065 0.00065 2.66420 R12 2.65825 0.00012 0.00004 0.00031 0.00036 2.65860 R13 2.63099 -0.00008 -0.00014 -0.00011 -0.00025 2.63074 R14 2.05806 -0.00004 -0.00004 -0.00006 -0.00010 2.05796 R15 2.63987 -0.00006 -0.00003 -0.00006 -0.00009 2.63977 R16 2.05521 -0.00005 -0.00020 -0.00006 -0.00026 2.05495 R17 2.63855 0.00016 -0.00015 0.00036 0.00021 2.63876 R18 2.05520 -0.00004 -0.00010 -0.00006 -0.00016 2.05505 R19 2.63596 0.00004 -0.00005 0.00001 -0.00005 2.63592 R20 2.05530 -0.00003 -0.00006 -0.00004 -0.00010 2.05520 R21 2.04532 -0.00019 -0.00028 -0.00014 -0.00042 2.04490 A1 1.90473 0.00011 0.00024 0.00082 0.00106 1.90579 A2 1.92651 0.00027 0.00084 0.00116 0.00200 1.92851 A3 1.92418 0.00012 0.00023 0.00054 0.00077 1.92495 A4 1.91666 -0.00008 0.00039 0.00008 0.00047 1.91712 A5 1.91337 -0.00010 -0.00020 -0.00038 -0.00059 1.91278 A6 1.87830 -0.00034 -0.00151 -0.00226 -0.00377 1.87453 A7 1.99659 0.00030 0.00063 0.00114 0.00177 1.99836 A8 2.10502 -0.00020 -0.00014 -0.00064 -0.00078 2.10424 A9 2.18155 -0.00010 -0.00049 -0.00050 -0.00099 2.18056 A10 2.27773 0.00040 -0.00007 0.00163 0.00156 2.27929 A11 1.98498 -0.00003 0.00032 0.00021 0.00054 1.98551 A12 2.01622 -0.00038 -0.00049 -0.00180 -0.00228 2.01394 A13 2.33142 0.00041 -0.00008 0.00175 0.00167 2.33310 A14 1.98679 -0.00016 0.00015 -0.00070 -0.00055 1.98625 A15 1.96321 -0.00025 -0.00007 -0.00094 -0.00101 1.96220 A16 2.02633 -0.00004 0.00010 -0.00010 0.00001 2.02634 A17 2.18750 0.00015 0.00002 0.00035 0.00037 2.18787 A18 2.06877 -0.00010 -0.00013 -0.00025 -0.00038 2.06838 A19 2.11321 0.00013 0.00010 0.00044 0.00054 2.11375 A20 2.08173 -0.00001 -0.00002 0.00005 0.00004 2.08177 A21 2.08814 -0.00012 -0.00009 -0.00050 -0.00060 2.08755 A22 2.09295 -0.00008 -0.00004 -0.00033 -0.00037 2.09258 A23 2.09154 0.00006 0.00006 0.00023 0.00029 2.09183 A24 2.09861 0.00002 -0.00001 0.00010 0.00009 2.09870 A25 2.08531 0.00005 0.00002 0.00011 0.00014 2.08545 A26 2.09869 -0.00009 -0.00007 -0.00034 -0.00041 2.09827 A27 2.09919 0.00004 0.00003 0.00022 0.00026 2.09945 A28 2.11063 0.00007 0.00001 0.00024 0.00025 2.11088 A29 2.09210 0.00000 0.00002 0.00003 0.00004 2.09215 A30 2.08042 -0.00006 -0.00002 -0.00028 -0.00030 2.08012 A31 2.09500 -0.00007 0.00003 -0.00020 -0.00017 2.09484 A32 2.08457 0.00002 -0.00015 -0.00016 -0.00031 2.08426 A33 2.10361 0.00005 0.00012 0.00035 0.00047 2.10408 D1 -3.12426 -0.00003 -0.00034 -0.00001 -0.00035 -3.12461 D2 0.02366 -0.00006 0.00019 -0.00112 -0.00092 0.02273 D3 -1.01633 0.00012 0.00083 0.00134 0.00217 -1.01416 D4 2.13159 0.00009 0.00136 0.00023 0.00159 2.13318 D5 1.05650 -0.00005 -0.00038 -0.00039 -0.00077 1.05573 D6 -2.07877 -0.00008 0.00015 -0.00150 -0.00135 -2.08012 D7 2.66339 -0.00008 -0.01221 0.00894 -0.00327 2.66013 D8 -0.37319 0.00001 -0.00939 0.00857 -0.00083 -0.37401 D9 -0.48484 -0.00005 -0.01276 0.01011 -0.00266 -0.48750 D10 2.76176 0.00004 -0.00995 0.00973 -0.00022 2.76155 D11 0.02713 0.00007 0.00197 0.00125 0.00322 0.03035 D12 -3.04438 0.00008 0.00192 -0.00110 0.00083 -3.04355 D13 3.06219 0.00000 -0.00084 0.00173 0.00089 3.06308 D14 -0.00932 0.00000 -0.00089 -0.00062 -0.00151 -0.01083 D15 -2.68336 0.00004 0.00511 -0.01264 -0.00752 -2.69089 D16 0.49575 0.00010 0.00541 -0.01264 -0.00723 0.48852 D17 0.38885 0.00004 0.00517 -0.01031 -0.00514 0.38371 D18 -2.71522 0.00009 0.00547 -0.01031 -0.00485 -2.72007 D19 3.13978 0.00001 0.00010 0.00054 0.00064 3.14042 D20 0.01355 0.00005 0.00080 0.00115 0.00195 0.01550 D21 -0.03665 -0.00004 -0.00018 0.00056 0.00038 -0.03627 D22 3.12031 0.00001 0.00053 0.00117 0.00170 3.12200 D23 3.13134 -0.00003 -0.00037 -0.00068 -0.00106 3.13028 D24 -0.01463 -0.00003 -0.00014 -0.00070 -0.00084 -0.01547 D25 0.02809 0.00002 -0.00007 -0.00069 -0.00076 0.02733 D26 -3.11787 0.00002 0.00016 -0.00071 -0.00055 -3.11842 D27 0.02410 0.00003 -0.00004 0.00003 -0.00001 0.02409 D28 -3.13114 0.00002 0.00071 0.00036 0.00107 -3.13008 D29 -3.13291 -0.00001 -0.00075 -0.00057 -0.00132 -3.13423 D30 -0.00497 -0.00002 0.00000 -0.00024 -0.00024 -0.00522 D31 -0.00259 -0.00001 0.00051 -0.00051 0.00000 -0.00258 D32 3.13645 -0.00008 -0.00176 -0.00258 -0.00434 3.13211 D33 -3.13048 0.00000 -0.00024 -0.00084 -0.00108 -3.13155 D34 0.00856 -0.00007 -0.00251 -0.00291 -0.00542 0.00314 D35 -0.00565 0.00000 -0.00077 0.00039 -0.00038 -0.00603 D36 3.12603 -0.00003 -0.00023 -0.00012 -0.00035 3.12568 D37 3.13850 0.00007 0.00151 0.00246 0.00397 -3.14072 D38 -0.01301 0.00004 0.00205 0.00195 0.00400 -0.00901 D39 -0.00744 -0.00001 0.00055 0.00021 0.00076 -0.00669 D40 3.13857 0.00000 0.00031 0.00023 0.00054 3.13911 D41 -3.13919 0.00002 0.00001 0.00072 0.00073 -3.13846 D42 0.00683 0.00003 -0.00022 0.00074 0.00052 0.00734 Item Value Threshold Converged? Maximum Force 0.000426 0.000450 YES RMS Force 0.000144 0.000300 YES Maximum Displacement 0.017962 0.001800 NO RMS Displacement 0.004837 0.001200 NO Predicted change in Energy=-4.492065D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.034206 0.378056 0.137917 2 6 0 0.011273 -0.084015 1.581306 3 6 0 1.346183 -0.376037 2.154224 4 6 0 1.788330 -0.321041 3.436501 5 6 0 1.147352 0.001396 4.716439 6 6 0 1.996310 0.493702 5.728636 7 6 0 1.497773 0.833926 6.983119 8 6 0 0.140071 0.661615 7.262953 9 6 0 -0.705677 0.150892 6.276178 10 6 0 -0.215401 -0.182647 5.013626 11 1 0 -0.876046 -0.580128 4.254327 12 1 0 -1.760898 0.000246 6.492064 13 1 0 -0.253386 0.917354 8.243978 14 1 0 2.169235 1.221909 7.745433 15 1 0 3.056818 0.623497 5.517808 16 1 0 2.860156 -0.502410 3.541327 17 1 0 2.110334 -0.580796 1.404889 18 8 0 -1.057679 -0.198551 2.186420 19 1 0 -0.985572 0.583924 -0.188852 20 1 0 0.646911 1.279263 0.033646 21 1 0 0.475794 -0.393953 -0.501013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515720 0.000000 3 C 2.520998 1.481721 0.000000 4 C 3.800834 2.579895 1.357480 0.000000 5 C 4.726926 3.335721 2.597486 1.467331 0.000000 6 C 5.926159 4.634056 3.735710 2.441505 1.409835 7 C 7.014744 5.677314 4.980484 3.741240 2.440028 8 C 7.131462 5.731812 5.350751 4.280667 2.816955 9 C 6.186863 4.755106 4.634467 3.808748 2.426696 10 C 4.914186 3.441211 3.263759 2.553706 1.406872 11 H 4.323367 2.859809 3.064374 2.799083 2.155425 12 H 6.613646 5.221421 5.349055 4.694328 3.407457 13 H 8.129070 6.742699 6.427798 5.367874 3.904431 14 H 7.946366 6.660233 5.873028 4.592677 3.421797 15 H 6.175730 5.027123 3.903720 2.614011 2.162234 16 H 4.510478 3.483227 2.057216 1.092106 2.137383 17 H 2.614368 2.164248 1.089659 2.073308 3.497520 18 O 2.391872 1.233670 2.410621 3.110864 3.362015 19 H 1.090462 2.138528 3.442182 4.653673 5.380575 20 H 1.094739 2.158197 2.779542 3.929788 4.879748 21 H 1.095094 2.155897 2.794313 4.151154 5.275329 6 7 8 9 10 6 C 0.000000 7 C 1.392128 0.000000 8 C 2.414114 1.396909 0.000000 9 C 2.778139 2.412777 1.396371 0.000000 10 C 2.420816 2.801302 2.428706 1.394868 0.000000 11 H 3.402517 3.883410 3.409729 2.156687 1.082117 12 H 3.865609 3.399279 2.155311 1.087563 2.146576 13 H 3.401112 2.159464 1.087484 2.159692 3.412715 14 H 2.151199 1.087435 2.159681 3.401603 3.888706 15 H 1.089024 2.149893 3.399176 3.867150 3.407563 16 H 2.553975 3.935456 4.754400 4.541078 3.424758 17 H 4.456718 5.787342 6.304161 5.674042 4.311676 18 O 4.727934 5.532149 5.286368 4.119726 2.950047 19 H 6.626947 7.593858 7.536744 6.485559 5.314750 20 H 5.905158 7.015516 7.273325 6.486287 5.261270 21 H 6.473672 7.652736 7.842583 6.900946 5.561802 11 12 13 14 15 11 H 0.000000 12 H 2.475331 0.000000 13 H 4.306678 2.486541 0.000000 14 H 4.970804 4.302249 2.492066 0.000000 15 H 4.302617 4.954594 4.298349 2.471480 0.000000 16 H 3.804421 5.505784 5.815910 4.596211 2.283159 17 H 4.127683 6.418987 7.389504 6.592095 4.388878 18 O 2.110647 4.367220 6.211775 6.582804 5.357517 19 H 4.594437 6.751033 8.471121 8.562284 6.993457 20 H 4.857044 7.010320 8.267471 7.860815 6.026086 21 H 4.947261 7.352640 8.872773 8.572200 6.627449 16 17 18 19 20 16 H 0.000000 17 H 2.265556 0.000000 18 O 4.156626 3.285302 0.000000 19 H 5.466625 3.671678 2.501876 0.000000 20 H 4.514049 2.735276 3.118332 1.788296 0.000000 21 H 4.694407 2.517755 3.100326 1.785856 1.764878 21 21 H 0.000000 Stoichiometry C10H10O Framework group C1[X(C10H10O)] Deg. of freedom 57 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 -3.877036 -0.082741 0.599181 2 6 0 -2.491037 -0.264372 0.013158 3 6 0 -1.813647 0.997981 -0.365131 4 6 0 -0.493259 1.305268 -0.435140 5 6 0 0.738472 0.540750 -0.208393 6 6 0 1.872168 1.288856 0.169372 7 6 0 3.094805 0.668962 0.412085 8 6 0 3.218081 -0.713473 0.253881 9 6 0 2.108239 -1.461377 -0.144542 10 6 0 0.877367 -0.848733 -0.379659 11 1 0 0.021960 -1.434118 -0.690435 12 1 0 2.200954 -2.535968 -0.284013 13 1 0 4.172906 -1.202006 0.433508 14 1 0 3.953446 1.264613 0.712835 15 1 0 1.783123 2.367787 0.287489 16 1 0 -0.296463 2.356786 -0.654858 17 1 0 -2.496547 1.831980 -0.524659 18 8 0 -2.010860 -1.392437 -0.124097 19 1 0 -4.286197 -1.058952 0.861301 20 1 0 -3.836676 0.554253 1.488598 21 1 0 -4.534551 0.408395 -0.125864 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8015073 0.6065302 0.5181254 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 348 primitive gaussians, 185 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 538.6145833648 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 185 RedAO= T EigKep= 4.61D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "/scratch/webmo-13362/200528/Gau-16405.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000221 0.000000 0.000188 Ang= 0.03 deg. 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(RHF) = -459.347452758 A.U. after 11 cycles NFock= 11 Conv=0.78D-08 -V/T= 2.0023 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 12 185 NBasis= 185 NAE= 39 NBE= 39 NFC= 11 NFV= 0 NROrb= 174 NOA= 28 NOB= 28 NVA= 146 NVB= 146 Disk-based method using ON**2 memory for 28 occupieds at a time. Estimated scratch disk usage= 309986475 words. Actual scratch disk usage= 287502507 words. GetIJB would need an additional 47610616 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 12 to 39 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7004313641D-01 E2= -0.1913049216D+00 alpha-beta T2 = 0.3746688262D+00 E2= -0.1060172112D+01 beta-beta T2 = 0.7004313641D-01 E2= -0.1913049216D+00 ANorm= 0.1230753874D+01 E2 = -0.1442781955D+01 EUMP2 = -0.46079023471247D+03 IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.37D-03 Max=7.27D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.48D-03 Max=3.07D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=5.70D-04 Max=1.03D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.81D-04 Max=8.99D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.33D-05 Max=1.73D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.44D-05 Max=1.05D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.37D-05 Max=4.52D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=5.01D-06 Max=2.01D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.96D-06 Max=4.51D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=6.35D-07 Max=1.95D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.91D-07 Max=4.11D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.32D-08 Max=1.01D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.46D-08 Max=1.58D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=5.06D-09 Max=1.12D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.61D-09 Max=3.39D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=6.22D-10 Max=1.39D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.09D-10 Max=3.62D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=6.36D-11 Max=1.45D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=2.16D-11 Max=6.42D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 18 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 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 -0.000039144 0.000023752 -0.000018474 2 6 0.000058570 0.000018819 0.000063898 3 6 -0.000000814 -0.000016822 -0.000048874 4 6 -0.000032404 -0.000084710 0.000034116 5 6 -0.000022461 0.000139594 -0.000049944 6 6 0.000023134 -0.000010296 0.000013301 7 6 -0.000007719 0.000043410 -0.000008474 8 6 0.000018117 -0.000055904 0.000030498 9 6 -0.000031539 0.000041613 -0.000019158 10 6 0.000023655 -0.000092508 -0.000006197 11 1 -0.000030239 -0.000010478 -0.000040487 12 1 -0.000004874 -0.000016248 0.000005856 13 1 -0.000006208 0.000025986 0.000009981 14 1 0.000019147 0.000002412 0.000026339 15 1 0.000006180 -0.000001516 -0.000001847 16 1 0.000020872 -0.000015247 0.000000314 17 1 0.000023579 0.000013421 0.000007140 18 8 -0.000041139 -0.000005288 0.000070038 19 1 -0.000024284 0.000017596 -0.000016295 20 1 0.000018837 0.000058034 -0.000003200 21 1 0.000028733 -0.000075620 -0.000048534 ------------------------------------------------------------------- Cartesian Forces: Max 0.000139594 RMS 0.000038028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000159301 RMS 0.000036619 Search for a local minimum. Step number 15 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 11 12 10 13 14 15 DE= -3.57D-06 DEPred=-4.49D-06 R= 7.95D-01 TightC=F SS= 1.41D+00 RLast= 1.86D-02 DXNew= 4.2426D-01 5.5748D-02 Trust test= 7.95D-01 RLast= 1.86D-02 DXMaxT set to 2.52D-01 ITU= 1 1 1 -1 -1 1 1 0 -1 1 1 1 -1 1 0 Eigenvalues --- 0.00057 0.00499 0.00710 0.01677 0.01806 Eigenvalues --- 0.01939 0.01962 0.02048 0.02090 0.02108 Eigenvalues --- 0.02123 0.02128 0.02159 0.02232 0.02541 Eigenvalues --- 0.03742 0.07242 0.07357 0.14976 0.15938 Eigenvalues --- 0.15977 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16050 0.16255 0.16447 0.21909 0.22010 Eigenvalues --- 0.22254 0.23429 0.23755 0.24570 0.25052 Eigenvalues --- 0.30128 0.34033 0.34416 0.34586 0.34698 Eigenvalues --- 0.34797 0.34905 0.35027 0.35053 0.35078 Eigenvalues --- 0.35232 0.36653 0.38390 0.41095 0.41522 Eigenvalues --- 0.45098 0.45859 0.46472 0.47363 0.51635 Eigenvalues --- 0.86330 1.19064 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 RFO step: Lambda=-4.55634188D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.20245 0.56343 0.23412 Iteration 1 RMS(Cart)= 0.03067965 RMS(Int)= 0.00019652 Iteration 2 RMS(Cart)= 0.00047919 RMS(Int)= 0.00000145 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86429 0.00009 0.00006 0.00151 0.00157 2.86586 R2 2.06068 0.00003 0.00009 0.00020 0.00030 2.06097 R3 2.06876 0.00006 0.00017 0.00005 0.00022 2.06898 R4 2.06943 0.00009 0.00013 0.00030 0.00043 2.06986 R5 2.80005 -0.00001 0.00021 0.00034 0.00055 2.80060 R6 2.33130 0.00007 -0.00036 0.00011 -0.00025 2.33105 R7 2.56526 -0.00001 -0.00042 -0.00025 -0.00068 2.56459 R8 2.05916 0.00001 0.00013 -0.00013 0.00000 2.05916 R9 2.77285 -0.00001 0.00011 0.00034 0.00045 2.77331 R10 2.06378 0.00002 0.00005 0.00014 0.00019 2.06397 R11 2.66420 0.00004 -0.00052 0.00060 0.00009 2.66429 R12 2.65860 0.00001 -0.00023 -0.00005 -0.00028 2.65832 R13 2.63074 0.00003 0.00003 0.00014 0.00017 2.63091 R14 2.05796 0.00001 0.00003 -0.00001 0.00003 2.05799 R15 2.63977 0.00003 0.00003 0.00015 0.00019 2.63996 R16 2.05495 0.00003 -0.00002 0.00028 0.00026 2.05521 R17 2.63876 0.00005 -0.00034 0.00069 0.00035 2.63911 R18 2.05505 0.00002 0.00001 0.00009 0.00010 2.05514 R19 2.63592 0.00003 -0.00003 0.00042 0.00039 2.63631 R20 2.05520 0.00001 0.00001 0.00001 0.00003 2.05522 R21 2.04490 0.00005 0.00002 0.00023 0.00024 2.04515 A1 1.90579 0.00001 -0.00057 0.00085 0.00028 1.90607 A2 1.92851 0.00000 -0.00062 0.00014 -0.00048 1.92802 A3 1.92495 -0.00001 -0.00035 0.00017 -0.00018 1.92477 A4 1.91712 -0.00001 0.00008 -0.00035 -0.00027 1.91685 A5 1.91278 0.00000 0.00023 -0.00037 -0.00014 1.91264 A6 1.87453 0.00001 0.00126 -0.00046 0.00080 1.87533 A7 1.99836 0.00005 -0.00068 0.00082 0.00013 1.99849 A8 2.10424 0.00002 0.00046 0.00061 0.00106 2.10531 A9 2.18056 -0.00007 0.00022 -0.00141 -0.00119 2.17937 A10 2.27929 -0.00016 -0.00133 -0.00342 -0.00476 2.27454 A11 1.98551 0.00010 -0.00005 0.00192 0.00187 1.98738 A12 2.01394 0.00006 0.00125 0.00107 0.00232 2.01626 A13 2.33310 -0.00013 -0.00142 -0.00352 -0.00495 2.32815 A14 1.98625 0.00006 0.00061 0.00206 0.00266 1.98891 A15 1.96220 0.00007 0.00072 0.00125 0.00197 1.96417 A16 2.02634 0.00006 0.00011 0.00092 0.00103 2.02737 A17 2.18787 -0.00008 -0.00027 -0.00158 -0.00185 2.18602 A18 2.06838 0.00003 0.00015 0.00052 0.00068 2.06906 A19 2.11375 -0.00001 -0.00031 -0.00006 -0.00037 2.11338 A20 2.08177 0.00000 -0.00005 0.00010 0.00005 2.08183 A21 2.08755 0.00001 0.00037 -0.00007 0.00029 2.08784 A22 2.09258 -0.00001 0.00025 -0.00040 -0.00015 2.09243 A23 2.09183 0.00001 -0.00016 0.00026 0.00010 2.09193 A24 2.09870 0.00000 -0.00009 0.00010 0.00002 2.09872 A25 2.08545 0.00001 -0.00008 0.00036 0.00028 2.08573 A26 2.09827 -0.00001 0.00025 -0.00053 -0.00028 2.09800 A27 2.09945 0.00000 -0.00017 0.00017 0.00000 2.09945 A28 2.11088 0.00000 -0.00019 0.00002 -0.00017 2.11071 A29 2.09215 0.00000 -0.00002 0.00012 0.00010 2.09225 A30 2.08012 0.00000 0.00021 -0.00017 0.00004 2.08015 A31 2.09484 -0.00002 0.00017 -0.00054 -0.00038 2.09446 A32 2.08426 0.00001 0.00007 0.00042 0.00049 2.08475 A33 2.10408 0.00001 -0.00024 0.00012 -0.00012 2.10396 D1 -3.12461 0.00000 -0.00011 0.00274 0.00263 -3.12198 D2 0.02273 0.00000 0.00096 0.00017 0.00113 0.02387 D3 -1.01416 0.00000 -0.00078 0.00294 0.00217 -1.01199 D4 2.13318 -0.00001 0.00030 0.00037 0.00067 2.13385 D5 1.05573 0.00001 0.00018 0.00256 0.00274 1.05847 D6 -2.08012 0.00000 0.00125 -0.00001 0.00124 -2.07888 D7 2.66013 0.00000 -0.01151 -0.01264 -0.02415 2.63598 D8 -0.37401 0.00002 -0.01020 -0.00752 -0.01772 -0.39173 D9 -0.48750 0.00001 -0.01264 -0.00993 -0.02257 -0.51007 D10 2.76155 0.00002 -0.01133 -0.00481 -0.01614 2.74540 D11 0.03035 0.00001 -0.00029 0.00084 0.00055 0.03090 D12 -3.04355 0.00002 0.00157 0.00506 0.00662 -3.03693 D13 3.06308 -0.00001 -0.00168 -0.00431 -0.00600 3.05709 D14 -0.01083 0.00001 0.00017 -0.00010 0.00008 -0.01075 D15 -2.69089 0.00003 0.01191 0.02174 0.03365 -2.65724 D16 0.48852 0.00005 0.01203 0.02593 0.03796 0.52647 D17 0.38371 0.00001 0.01007 0.01759 0.02766 0.41137 D18 -2.72007 0.00003 0.01019 0.02178 0.03197 -2.68810 D19 3.14042 0.00001 -0.00040 0.00051 0.00011 3.14053 D20 0.01550 0.00001 -0.00063 0.00235 0.00173 0.01723 D21 -0.03627 -0.00001 -0.00052 -0.00343 -0.00395 -0.04022 D22 3.12200 -0.00001 -0.00074 -0.00159 -0.00233 3.11967 D23 3.13028 -0.00001 0.00041 -0.00166 -0.00125 3.12903 D24 -0.01547 -0.00001 0.00050 -0.00345 -0.00295 -0.01842 D25 0.02733 0.00001 0.00053 0.00262 0.00315 0.03048 D26 -3.11842 0.00001 0.00062 0.00083 0.00145 -3.11697 D27 0.02409 0.00001 -0.00004 0.00347 0.00343 0.02752 D28 -3.13008 0.00000 -0.00003 0.00060 0.00056 -3.12951 D29 -3.13423 0.00001 0.00019 0.00162 0.00180 -3.13243 D30 -0.00522 0.00000 0.00019 -0.00125 -0.00106 -0.00628 D31 -0.00258 -0.00001 0.00059 -0.00266 -0.00207 -0.00465 D32 3.13211 0.00000 0.00142 -0.00165 -0.00023 3.13188 D33 -3.13155 0.00000 0.00058 0.00022 0.00081 -3.13075 D34 0.00314 0.00001 0.00142 0.00123 0.00265 0.00579 D35 -0.00603 0.00001 -0.00059 0.00191 0.00132 -0.00471 D36 3.12568 0.00000 0.00001 -0.00176 -0.00174 3.12393 D37 -3.14072 0.00000 -0.00142 0.00090 -0.00052 -3.14124 D38 -0.00901 -0.00002 -0.00082 -0.00277 -0.00359 -0.01260 D39 -0.00669 -0.00001 0.00003 -0.00191 -0.00189 -0.00857 D40 3.13911 0.00000 -0.00007 -0.00010 -0.00017 3.13894 D41 -3.13846 0.00000 -0.00057 0.00173 0.00116 -3.13730 D42 0.00734 0.00001 -0.00067 0.00354 0.00287 0.01021 Item Value Threshold Converged? Maximum Force 0.000159 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.100999 0.001800 NO RMS Displacement 0.030754 0.001200 NO Predicted change in Energy=-4.496495D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.041010 0.406452 0.154054 2 6 0 0.012599 -0.085054 1.588467 3 6 0 1.344261 -0.403309 2.155695 4 6 0 1.787461 -0.353670 3.437448 5 6 0 1.146565 -0.014751 4.713439 6 6 0 1.991884 0.505358 5.714781 7 6 0 1.491460 0.862446 6.963914 8 6 0 0.136963 0.675808 7.250498 9 6 0 -0.704407 0.136220 6.275143 10 6 0 -0.212445 -0.213610 5.017436 11 1 0 -0.869582 -0.633574 4.267066 12 1 0 -1.756470 -0.027020 6.497269 13 1 0 -0.257647 0.944523 8.227641 14 1 0 2.159557 1.272299 7.717889 15 1 0 3.050177 0.644737 5.498916 16 1 0 2.856701 -0.548886 3.544846 17 1 0 2.103582 -0.618453 1.404359 18 8 0 -1.056834 -0.199265 2.192524 19 1 0 -0.976131 0.632671 -0.167973 20 1 0 0.665423 1.301708 0.068416 21 1 0 0.471961 -0.358429 -0.500904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516550 0.000000 3 C 2.522051 1.482011 0.000000 4 C 3.795860 2.577018 1.357122 0.000000 5 C 4.710377 3.325097 2.594631 1.467571 0.000000 6 C 5.893842 4.614393 3.729904 2.442532 1.409881 7 C 6.977530 5.655106 4.974211 3.741994 2.439891 8 C 7.102202 5.714278 5.345941 4.280575 2.816530 9 C 6.172228 4.746367 4.632277 3.808138 2.426482 10 C 4.909297 3.438750 3.263262 2.552568 1.406722 11 H 4.339089 2.872979 3.067899 2.797586 2.155699 12 H 6.607209 5.218171 5.348401 4.693469 3.407318 13 H 8.097006 6.723964 6.422716 5.367841 3.904053 14 H 7.902502 6.634882 5.866036 4.593954 3.421897 15 H 6.138356 5.005106 3.896881 2.615515 2.162322 16 H 4.509796 3.483027 2.058739 1.092208 2.139036 17 H 2.620667 2.165784 1.089661 2.074487 3.497191 18 O 2.393222 1.233538 2.410031 3.108648 3.353211 19 H 1.090620 2.139579 3.443386 4.648588 5.362198 20 H 1.094856 2.158667 2.779324 3.917859 4.851886 21 H 1.095323 2.156668 2.796505 4.152250 5.269020 6 7 8 9 10 6 C 0.000000 7 C 1.392218 0.000000 8 C 2.414170 1.397007 0.000000 9 C 2.778536 2.413223 1.396559 0.000000 10 C 2.421213 2.801780 2.428934 1.395076 0.000000 11 H 3.403092 3.884017 3.410056 2.156905 1.082244 12 H 3.865990 3.399700 2.155554 1.087577 2.146797 13 H 3.401135 2.159425 1.087535 2.159906 3.413024 14 H 2.151455 1.087571 2.159894 3.402129 3.889315 15 H 1.089039 2.150166 3.399385 3.867560 3.407827 16 H 2.562802 3.942812 4.756964 4.539316 3.420612 17 H 4.455914 5.785880 6.302384 5.672643 4.310708 18 O 4.711419 5.512459 5.270105 4.111513 2.948444 19 H 6.590305 7.550207 7.501637 6.467924 5.309225 20 H 5.854495 6.958677 7.228646 6.462063 5.249727 21 H 6.456859 7.632393 7.827267 6.895168 5.562504 11 12 13 14 15 11 H 0.000000 12 H 2.475538 0.000000 13 H 4.307088 2.486876 0.000000 14 H 4.971541 4.302722 2.492019 0.000000 15 H 4.303027 4.954979 4.298547 2.472019 0.000000 16 H 3.796572 5.501863 5.818763 4.606193 2.297947 17 H 4.127351 6.417751 7.387521 6.590808 4.388291 18 O 2.127772 4.364629 6.194318 6.560513 5.339673 19 H 4.613491 6.743113 8.432069 8.510493 6.951614 20 H 4.871367 6.997231 8.219038 7.794084 5.967327 21 H 4.960744 7.351882 8.855365 8.547269 6.606919 16 17 18 19 20 16 H 0.000000 17 H 2.270179 0.000000 18 O 4.155330 3.284076 0.000000 19 H 5.465501 3.677250 2.504112 0.000000 20 H 4.506879 2.745917 3.119443 1.788348 0.000000 21 H 4.700144 2.521869 3.101145 1.786084 1.765675 21 21 H 0.000000 Stoichiometry C10H10O Framework group C1[X(C10H10O)] Deg. of freedom 57 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 -3.856045 -0.083297 0.632242 2 6 0 -2.482427 -0.267954 0.016611 3 6 0 -1.815983 0.992197 -0.388641 4 6 0 -0.497108 1.302758 -0.465457 5 6 0 0.733785 0.541353 -0.222699 6 6 0 1.857947 1.289717 0.182240 7 6 0 3.077957 0.671122 0.441445 8 6 0 3.209213 -0.708974 0.269011 9 6 0 2.109421 -1.456451 -0.157737 10 6 0 0.880729 -0.845252 -0.408714 11 1 0 0.033199 -1.430194 -0.741564 12 1 0 2.209242 -2.528705 -0.309823 13 1 0 4.162291 -1.196214 0.461293 14 1 0 3.929236 1.266398 0.763595 15 1 0 1.762782 2.367061 0.309835 16 1 0 -0.301349 2.351380 -0.699954 17 1 0 -2.503918 1.820094 -0.558031 18 8 0 -2.001468 -1.395621 -0.119997 19 1 0 -4.256414 -1.057531 0.915130 20 1 0 -3.796837 0.563934 1.513318 21 1 0 -4.531433 0.397437 -0.083634 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7724996 0.6094415 0.5217290 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 348 primitive gaussians, 185 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 538.8808240594 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 185 RedAO= T EigKep= 4.63D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "/scratch/webmo-13362/200528/Gau-16405.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000433 -0.000136 -0.000894 Ang= 0.11 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -459.347363055 A.U. after 13 cycles NFock= 13 Conv=0.38D-08 -V/T= 2.0023 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 12 185 NBasis= 185 NAE= 39 NBE= 39 NFC= 11 NFV= 0 NROrb= 174 NOA= 28 NOB= 28 NVA= 146 NVB= 146 Disk-based method using ON**2 memory for 28 occupieds at a time. Estimated scratch disk usage= 309986475 words. Actual scratch disk usage= 287502507 words. GetIJB would need an additional 47611252 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 12 to 39 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7003955065D-01 E2= -0.1912990388D+00 alpha-beta T2 = 0.3747456567D+00 E2= -0.1060274999D+01 beta-beta T2 = 0.7003955065D-01 E2= -0.1912990388D+00 ANorm= 0.1230782173D+01 E2 = -0.1442873077D+01 EUMP2 = -0.46079023613201D+03 IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.36D-03 Max=7.13D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.47D-03 Max=3.02D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=5.67D-04 Max=1.02D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.78D-04 Max=8.77D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.27D-05 Max=1.70D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.42D-05 Max=1.03D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.36D-05 Max=4.46D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.99D-06 Max=2.01D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.95D-06 Max=4.47D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=6.32D-07 Max=1.93D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.91D-07 Max=4.15D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.33D-08 Max=1.01D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.49D-08 Max=1.55D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=5.31D-09 Max=1.23D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.71D-09 Max=3.41D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=6.32D-10 Max=1.28D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=1.97D-10 Max=2.72D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 0 RMS=5.71D-11 Max=8.97D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 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 -0.000055405 -0.000128048 0.000282049 2 6 0.000042594 0.000203036 -0.000250488 3 6 -0.000057253 0.000010441 -0.000076176 4 6 0.000136448 0.000094615 -0.000047598 5 6 0.000006336 0.000040342 0.000120168 6 6 -0.000104805 -0.000041348 -0.000044813 7 6 0.000007206 -0.000054978 -0.000015026 8 6 -0.000099719 -0.000017093 -0.000108382 9 6 0.000075179 -0.000028946 0.000084124 10 6 0.000058252 0.000006371 0.000013655 11 1 0.000015342 0.000053915 -0.000027848 12 1 0.000002763 0.000044703 0.000004460 13 1 -0.000013946 -0.000018090 -0.000027874 14 1 -0.000044961 -0.000014319 -0.000048020 15 1 -0.000010792 0.000015910 -0.000026351 16 1 -0.000057008 -0.000042467 -0.000032627 17 1 0.000015895 -0.000060325 0.000012431 18 8 0.000026638 -0.000031638 0.000123751 19 1 0.000043276 -0.000040986 0.000054672 20 1 0.000006509 -0.000056307 -0.000029388 21 1 0.000007449 0.000065212 0.000039280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000282049 RMS 0.000077008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000517524 RMS 0.000118884 Search for a local minimum. Step number 16 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 9 11 12 10 13 14 15 16 DE= -1.42D-06 DEPred=-4.50D-06 R= 3.16D-01 Trust test= 3.16D-01 RLast= 7.95D-02 DXMaxT set to 2.52D-01 ITU= 0 1 1 1 -1 -1 1 1 0 -1 1 1 1 -1 1 0 Eigenvalues --- 0.00132 0.00499 0.00630 0.01583 0.01740 Eigenvalues --- 0.01943 0.01997 0.02035 0.02052 0.02096 Eigenvalues --- 0.02122 0.02138 0.02161 0.02260 0.02529 Eigenvalues --- 0.03787 0.06721 0.07357 0.13127 0.15933 Eigenvalues --- 0.15988 0.15996 0.15998 0.16000 0.16006 Eigenvalues --- 0.16028 0.16269 0.16449 0.21799 0.22011 Eigenvalues --- 0.22112 0.22825 0.23512 0.24579 0.25039 Eigenvalues --- 0.31166 0.34026 0.34426 0.34557 0.34687 Eigenvalues --- 0.34740 0.34900 0.35015 0.35051 0.35092 Eigenvalues --- 0.35118 0.36509 0.37733 0.40966 0.41519 Eigenvalues --- 0.44984 0.46001 0.46496 0.48575 0.51583 Eigenvalues --- 0.86950 1.29128 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 RFO step: Lambda=-1.39089680D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.65169 0.36432 0.02250 -0.03851 Iteration 1 RMS(Cart)= 0.00985071 RMS(Int)= 0.00002232 Iteration 2 RMS(Cart)= 0.00004632 RMS(Int)= 0.00000043 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86586 -0.00038 -0.00034 -0.00042 -0.00076 2.86510 R2 2.06097 -0.00007 -0.00006 -0.00004 -0.00010 2.06088 R3 2.06898 -0.00004 -0.00002 0.00005 0.00003 2.06901 R4 2.06986 -0.00007 -0.00007 0.00008 0.00000 2.06986 R5 2.80060 -0.00015 -0.00014 -0.00013 -0.00026 2.80033 R6 2.33105 0.00004 0.00005 0.00006 0.00011 2.33116 R7 2.56459 -0.00016 0.00023 0.00000 0.00023 2.56482 R8 2.05916 0.00001 0.00001 0.00002 0.00003 2.05919 R9 2.77331 -0.00002 -0.00016 0.00015 -0.00001 2.77330 R10 2.06397 -0.00005 -0.00003 -0.00004 -0.00007 2.06391 R11 2.66429 -0.00020 -0.00002 -0.00012 -0.00014 2.66415 R12 2.65832 -0.00007 0.00010 -0.00002 0.00007 2.65839 R13 2.63091 -0.00003 -0.00004 0.00000 -0.00003 2.63088 R14 2.05799 0.00000 0.00000 0.00001 0.00001 2.05799 R15 2.63996 0.00001 -0.00006 0.00003 -0.00003 2.63993 R16 2.05521 -0.00007 -0.00006 -0.00003 -0.00009 2.05512 R17 2.63911 -0.00020 -0.00009 -0.00016 -0.00025 2.63887 R18 2.05514 -0.00002 -0.00002 0.00000 -0.00002 2.05513 R19 2.63631 -0.00007 -0.00013 0.00001 -0.00012 2.63619 R20 2.05522 -0.00001 0.00000 0.00000 0.00000 2.05522 R21 2.04515 -0.00001 -0.00004 -0.00005 -0.00009 2.04505 A1 1.90607 -0.00006 -0.00013 -0.00006 -0.00019 1.90588 A2 1.92802 0.00005 0.00004 0.00024 0.00028 1.92830 A3 1.92477 0.00001 0.00003 -0.00009 -0.00006 1.92471 A4 1.91685 0.00003 0.00003 0.00008 0.00011 1.91695 A5 1.91264 0.00003 0.00008 0.00003 0.00010 1.91275 A6 1.87533 -0.00004 -0.00005 -0.00019 -0.00024 1.87509 A7 1.99849 0.00012 -0.00014 0.00024 0.00011 1.99860 A8 2.10531 0.00008 -0.00036 -0.00001 -0.00036 2.10494 A9 2.17937 -0.00021 0.00049 -0.00024 0.00025 2.17963 A10 2.27454 -0.00049 0.00170 -0.00072 0.00098 2.27551 A11 1.98738 0.00027 -0.00070 0.00053 -0.00017 1.98721 A12 2.01626 0.00022 -0.00075 0.00017 -0.00058 2.01567 A13 2.32815 -0.00052 0.00176 -0.00055 0.00122 2.32937 A14 1.98891 0.00023 -0.00097 0.00022 -0.00075 1.98816 A15 1.96417 0.00030 -0.00069 0.00038 -0.00031 1.96386 A16 2.02737 0.00025 -0.00038 0.00022 -0.00016 2.02721 A17 2.18602 -0.00027 0.00065 -0.00024 0.00041 2.18643 A18 2.06906 0.00002 -0.00022 -0.00003 -0.00024 2.06882 A19 2.11338 -0.00007 0.00012 -0.00005 0.00006 2.11344 A20 2.08183 0.00001 -0.00001 -0.00005 -0.00007 2.08176 A21 2.08784 0.00005 -0.00009 0.00010 0.00000 2.08784 A22 2.09243 0.00004 0.00006 0.00005 0.00010 2.09253 A23 2.09193 -0.00002 -0.00004 0.00000 -0.00004 2.09189 A24 2.09872 -0.00002 0.00000 -0.00005 -0.00005 2.09866 A25 2.08573 0.00000 -0.00010 0.00000 -0.00010 2.08562 A26 2.09800 0.00003 0.00010 0.00004 0.00014 2.09814 A27 2.09945 -0.00003 0.00000 -0.00003 -0.00004 2.09941 A28 2.11071 -0.00005 0.00006 -0.00006 0.00000 2.11071 A29 2.09225 0.00000 -0.00004 -0.00003 -0.00007 2.09218 A30 2.08015 0.00005 -0.00001 0.00009 0.00008 2.08023 A31 2.09446 0.00006 0.00012 0.00008 0.00020 2.09466 A32 2.08475 -0.00006 -0.00015 -0.00003 -0.00018 2.08457 A33 2.10396 0.00000 0.00003 -0.00004 -0.00002 2.10394 D1 -3.12198 -0.00003 -0.00086 -0.00013 -0.00099 -3.12297 D2 0.02387 0.00000 -0.00045 0.00008 -0.00037 0.02350 D3 -1.01199 0.00000 -0.00088 0.00007 -0.00080 -1.01280 D4 2.13385 0.00002 -0.00047 0.00028 -0.00018 2.13367 D5 1.05847 -0.00002 -0.00089 -0.00007 -0.00096 1.05751 D6 -2.07888 0.00000 -0.00048 0.00014 -0.00034 -2.07922 D7 2.63598 0.00009 0.01068 -0.00003 0.01065 2.64663 D8 -0.39173 0.00002 0.00794 0.00018 0.00813 -0.38360 D9 -0.51007 0.00006 0.01025 -0.00025 0.00999 -0.50007 D10 2.74540 -0.00001 0.00751 -0.00003 0.00748 2.75288 D11 0.03090 0.00002 -0.00051 0.00127 0.00075 0.03166 D12 -3.03693 -0.00007 -0.00266 0.00039 -0.00227 -3.03920 D13 3.05709 0.00009 0.00226 0.00107 0.00333 3.06042 D14 -0.01075 0.00000 0.00012 0.00019 0.00031 -0.01044 D15 -2.65724 -0.00008 -0.01281 0.00314 -0.00967 -2.66691 D16 0.52647 -0.00010 -0.01437 0.00441 -0.00996 0.51652 D17 0.41137 0.00001 -0.01070 0.00400 -0.00670 0.40468 D18 -2.68810 0.00000 -0.01225 0.00527 -0.00698 -2.69508 D19 3.14053 0.00001 -0.00005 0.00044 0.00039 3.14092 D20 0.01723 0.00001 -0.00072 0.00101 0.00029 0.01752 D21 -0.04022 0.00001 0.00142 -0.00075 0.00067 -0.03955 D22 3.11967 0.00002 0.00074 -0.00017 0.00057 3.12024 D23 3.12903 0.00001 0.00049 -0.00052 -0.00004 3.12899 D24 -0.01842 -0.00002 0.00104 -0.00130 -0.00026 -0.01868 D25 0.03048 -0.00001 -0.00109 0.00077 -0.00033 0.03015 D26 -3.11697 -0.00004 -0.00054 -0.00001 -0.00056 -3.11753 D27 0.02752 -0.00001 -0.00119 0.00044 -0.00074 0.02678 D28 -3.12951 0.00000 -0.00031 0.00036 0.00005 -3.12946 D29 -3.13243 -0.00002 -0.00051 -0.00013 -0.00064 -3.13307 D30 -0.00628 0.00000 0.00037 -0.00022 0.00015 -0.00613 D31 -0.00465 0.00001 0.00062 -0.00015 0.00047 -0.00418 D32 3.13188 0.00001 0.00034 0.00018 0.00052 3.13241 D33 -3.13075 -0.00001 -0.00025 -0.00007 -0.00032 -3.13107 D34 0.00579 -0.00001 -0.00053 0.00026 -0.00027 0.00552 D35 -0.00471 0.00000 -0.00032 0.00018 -0.00014 -0.00485 D36 3.12393 0.00003 0.00065 0.00014 0.00079 3.12472 D37 -3.14124 -0.00001 -0.00004 -0.00015 -0.00019 -3.14143 D38 -0.01260 0.00002 0.00092 -0.00019 0.00074 -0.01186 D39 -0.00857 0.00000 0.00057 -0.00049 0.00007 -0.00850 D40 3.13894 0.00003 0.00001 0.00029 0.00030 3.13924 D41 -3.13730 -0.00003 -0.00039 -0.00046 -0.00085 -3.13815 D42 0.01021 0.00001 -0.00095 0.00033 -0.00062 0.00959 Item Value Threshold Converged? Maximum Force 0.000518 0.000450 NO RMS Force 0.000119 0.000300 YES Maximum Displacement 0.029218 0.001800 NO RMS Displacement 0.009844 0.001200 NO Predicted change in Energy=-1.374956D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.038671 0.396842 0.148502 2 6 0 0.012687 -0.081606 1.586945 3 6 0 1.345203 -0.393770 2.155186 4 6 0 1.788208 -0.343118 3.437097 5 6 0 1.147087 -0.009298 4.714313 6 6 0 1.993165 0.502438 5.719216 7 6 0 1.492971 0.853776 6.970052 8 6 0 0.137585 0.670429 7.254478 9 6 0 -0.704715 0.139374 6.275437 10 6 0 -0.212884 -0.204987 5.016239 11 1 0 -0.870852 -0.618113 4.262879 12 1 0 -1.757706 -0.020637 6.495511 13 1 0 -0.257020 0.935101 8.232716 14 1 0 2.161776 1.257267 7.726758 15 1 0 3.052037 0.639799 5.504894 16 1 0 2.857955 -0.535749 3.543758 17 1 0 2.105524 -0.607278 1.404371 18 8 0 -1.056122 -0.191636 2.193002 19 1 0 -0.979229 0.618378 -0.174208 20 1 0 0.661585 1.292243 0.053741 21 1 0 0.470162 -0.373256 -0.499960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516148 0.000000 3 C 2.521680 1.481871 0.000000 4 C 3.797799 2.577582 1.357246 0.000000 5 C 4.715948 3.327540 2.595419 1.467566 0.000000 6 C 5.904579 4.619423 3.731670 2.442343 1.409806 7 C 6.989801 5.660744 4.976057 3.741856 2.439855 8 C 7.111929 5.718574 5.347302 4.280681 2.816658 9 C 6.177236 4.748205 4.632804 3.808363 2.426599 10 C 4.911247 3.438919 3.263265 2.552869 1.406761 11 H 4.334220 2.868642 3.066529 2.797881 2.155581 12 H 6.609522 5.218432 5.348429 4.693761 3.407435 13 H 8.107507 6.728500 6.424126 5.367938 3.904173 14 H 7.916936 6.641421 5.868146 4.593689 3.421785 15 H 6.150637 5.010828 3.898986 2.615181 2.162216 16 H 4.510637 3.482946 2.058327 1.092173 2.138789 17 H 2.618653 2.165555 1.089677 2.074234 3.497413 18 O 2.392668 1.233599 2.410114 3.108205 3.353265 19 H 1.090569 2.139050 3.442891 4.650237 5.367759 20 H 1.094872 2.158528 2.779576 3.923109 4.863194 21 H 1.095325 2.156273 2.795696 4.151936 5.270611 6 7 8 9 10 6 C 0.000000 7 C 1.392201 0.000000 8 C 2.414214 1.396992 0.000000 9 C 2.778444 2.413024 1.396428 0.000000 10 C 2.421008 2.801483 2.428764 1.395012 0.000000 11 H 3.402815 3.883672 3.409832 2.156798 1.082196 12 H 3.865911 3.399512 2.155395 1.087578 2.146789 13 H 3.401207 2.159491 1.087527 2.159758 3.412839 14 H 2.151377 1.087525 2.159810 3.401880 3.888973 15 H 1.089042 2.150154 3.399414 3.867473 3.407661 16 H 2.560920 3.941250 4.756545 4.539876 3.421645 17 H 4.456679 5.786770 6.303100 5.672937 4.310736 18 O 4.713181 5.514614 5.271303 4.110879 2.946506 19 H 6.601592 7.563573 7.512347 6.473231 5.310928 20 H 5.873203 6.979887 7.246506 6.473437 5.256690 21 H 6.462549 7.638903 7.831424 6.895588 5.560874 11 12 13 14 15 11 H 0.000000 12 H 2.475507 0.000000 13 H 4.306840 2.486639 0.000000 14 H 4.971152 4.302481 2.492059 0.000000 15 H 4.302790 4.954909 4.298613 2.471945 0.000000 16 H 3.798410 5.502954 5.818316 4.604027 2.294697 17 H 4.126742 6.417819 7.388291 6.591834 4.389234 18 O 2.121461 4.362688 6.195664 6.563280 5.341992 19 H 4.607428 6.745333 8.443830 8.526392 6.964464 20 H 4.869771 7.005214 8.238144 7.818375 5.987905 21 H 4.954080 7.350126 8.860035 8.555645 6.614426 16 17 18 19 20 16 H 0.000000 17 H 2.268974 0.000000 18 O 4.154871 3.284921 0.000000 19 H 5.466192 3.675574 2.503142 0.000000 20 H 4.510634 2.741777 3.119111 1.788386 0.000000 21 H 4.698895 2.521042 3.100738 1.786109 1.765535 21 21 H 0.000000 Stoichiometry C10H10O Framework group C1[X(C10H10O)] Deg. of freedom 57 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 -3.863749 -0.084522 0.618926 2 6 0 -2.484352 -0.266968 0.016696 3 6 0 -1.815526 0.994107 -0.381180 4 6 0 -0.496256 1.304055 -0.455838 5 6 0 0.734920 0.541573 -0.217977 6 6 0 1.861919 1.289453 0.179645 7 6 0 3.082713 0.670164 0.433352 8 6 0 3.211657 -0.710450 0.263454 9 6 0 2.108918 -1.457588 -0.155784 10 6 0 0.879629 -0.845628 -0.401576 11 1 0 0.029690 -1.430401 -0.728367 12 1 0 2.206621 -2.530414 -0.305193 13 1 0 4.165144 -1.198365 0.451910 14 1 0 3.936185 1.265190 0.749954 15 1 0 1.768460 2.367114 0.305831 16 1 0 -0.300399 2.353411 -0.686777 17 1 0 -2.502277 1.823354 -0.548867 18 8 0 -2.001285 -1.394213 -0.116462 19 1 0 -4.265847 -1.059597 0.896212 20 1 0 -3.814099 0.561466 1.501523 21 1 0 -4.532443 0.396773 -0.102838 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7826359 0.6087045 0.5207180 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 348 primitive gaussians, 185 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 538.8381494238 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 185 RedAO= T EigKep= 4.63D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "/scratch/webmo-13362/200528/Gau-16405.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000254 0.000074 0.000188 Ang= -0.04 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -459.347389938 A.U. after 11 cycles NFock= 11 Conv=0.78D-08 -V/T= 2.0023 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 12 185 NBasis= 185 NAE= 39 NBE= 39 NFC= 11 NFV= 0 NROrb= 174 NOA= 28 NOB= 28 NVA= 146 NVB= 146 Disk-based method using ON**2 memory for 28 occupieds at a time. Estimated scratch disk usage= 309986475 words. Actual scratch disk usage= 287502507 words. GetIJB would need an additional 47610934 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 12 to 39 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7004092222D-01 E2= -0.1913030213D+00 alpha-beta T2 = 0.3747173881D+00 E2= -0.1060241692D+01 beta-beta T2 = 0.7004092222D-01 E2= -0.1913030213D+00 ANorm= 0.1230771804D+01 E2 = -0.1442847735D+01 EUMP2 = -0.46079023767311D+03 IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.37D-03 Max=7.18D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.48D-03 Max=3.04D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=5.68D-04 Max=1.03D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.79D-04 Max=8.84D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.30D-05 Max=1.71D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.43D-05 Max=1.04D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.37D-05 Max=4.48D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=5.00D-06 Max=2.01D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.95D-06 Max=4.48D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=6.33D-07 Max=1.93D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.91D-07 Max=4.14D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.33D-08 Max=1.01D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.49D-08 Max=1.56D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=5.26D-09 Max=1.21D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.69D-09 Max=3.42D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=6.31D-10 Max=1.31D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.01D-10 Max=2.78D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=5.96D-11 Max=1.13D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=2.03D-11 Max=6.06D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 18 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 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 -0.000015360 -0.000047498 0.000112484 2 6 0.000035371 0.000085739 -0.000129159 3 6 -0.000032699 -0.000017522 -0.000020407 4 6 0.000039285 -0.000000811 -0.000014871 5 6 0.000004143 0.000033425 0.000038255 6 6 -0.000041544 -0.000006600 -0.000003590 7 6 0.000011561 -0.000015209 -0.000006692 8 6 -0.000031823 0.000014133 -0.000040520 9 6 0.000024086 -0.000021919 0.000026223 10 6 0.000018583 -0.000026487 -0.000009140 11 1 0.000013632 0.000039458 0.000003384 12 1 0.000005933 0.000011970 -0.000002350 13 1 0.000002596 -0.000014970 -0.000013156 14 1 -0.000020023 -0.000009615 -0.000023147 15 1 -0.000006624 0.000009920 -0.000006647 16 1 -0.000027133 -0.000008011 -0.000003442 17 1 0.000001800 -0.000007370 0.000013605 18 8 0.000005589 -0.000010265 0.000048133 19 1 0.000027607 -0.000018661 0.000019204 20 1 -0.000007995 -0.000049642 -0.000021789 21 1 -0.000006986 0.000059934 0.000033620 ------------------------------------------------------------------- Cartesian Forces: Max 0.000129159 RMS 0.000033530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000164852 RMS 0.000041479 Search for a local minimum. Step number 17 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 9 11 12 10 13 14 15 16 17 DE= -1.54D-06 DEPred=-1.37D-06 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 2.55D-02 DXNew= 4.2426D-01 7.6600D-02 Trust test= 1.12D+00 RLast= 2.55D-02 DXMaxT set to 2.52D-01 ITU= 1 0 1 1 1 -1 -1 1 1 0 -1 1 1 1 -1 1 0 Eigenvalues --- 0.00131 0.00499 0.00533 0.01537 0.01769 Eigenvalues --- 0.01936 0.02021 0.02048 0.02063 0.02118 Eigenvalues --- 0.02124 0.02148 0.02168 0.02180 0.02518 Eigenvalues --- 0.03677 0.06807 0.07357 0.13408 0.15953 Eigenvalues --- 0.15991 0.15993 0.15998 0.16000 0.16004 Eigenvalues --- 0.16073 0.16310 0.16431 0.21796 0.22014 Eigenvalues --- 0.22256 0.22718 0.23522 0.24544 0.25006 Eigenvalues --- 0.29765 0.34032 0.34405 0.34583 0.34695 Eigenvalues --- 0.34782 0.34908 0.35026 0.35052 0.35093 Eigenvalues --- 0.35177 0.36536 0.37644 0.41076 0.41525 Eigenvalues --- 0.45098 0.46020 0.46630 0.48024 0.51043 Eigenvalues --- 0.87635 1.12655 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-2.44305004D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.20996 -0.69894 -0.42374 -0.10821 0.02094 Iteration 1 RMS(Cart)= 0.00631456 RMS(Int)= 0.00001035 Iteration 2 RMS(Cart)= 0.00002197 RMS(Int)= 0.00000070 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86510 -0.00015 -0.00041 -0.00018 -0.00060 2.86451 R2 2.06088 -0.00004 -0.00004 -0.00006 -0.00009 2.06078 R3 2.06901 -0.00004 0.00004 -0.00013 -0.00009 2.06892 R4 2.06986 -0.00006 0.00010 -0.00020 -0.00010 2.06976 R5 2.80033 -0.00005 -0.00014 0.00003 -0.00012 2.80021 R6 2.33116 0.00002 0.00011 -0.00005 0.00005 2.33122 R7 2.56482 -0.00005 0.00000 -0.00012 -0.00011 2.56471 R8 2.05919 -0.00001 0.00001 -0.00003 -0.00003 2.05917 R9 2.77330 -0.00002 0.00021 -0.00005 0.00016 2.77346 R10 2.06391 -0.00003 -0.00004 -0.00003 -0.00007 2.06384 R11 2.66415 -0.00006 -0.00007 -0.00011 -0.00017 2.66397 R12 2.65839 -0.00004 -0.00002 -0.00013 -0.00015 2.65824 R13 2.63088 -0.00003 0.00001 -0.00007 -0.00006 2.63082 R14 2.05799 0.00000 0.00001 -0.00001 0.00000 2.05799 R15 2.63993 0.00000 0.00005 -0.00002 0.00003 2.63996 R16 2.05512 -0.00003 -0.00002 -0.00006 -0.00007 2.05505 R17 2.63887 -0.00006 -0.00012 -0.00004 -0.00016 2.63871 R18 2.05513 -0.00002 0.00001 -0.00004 -0.00004 2.05509 R19 2.63619 -0.00003 0.00005 -0.00006 -0.00001 2.63618 R20 2.05522 -0.00001 0.00000 -0.00002 -0.00002 2.05520 R21 2.04505 -0.00003 -0.00005 -0.00009 -0.00015 2.04491 A1 1.90588 -0.00002 0.00003 -0.00006 -0.00003 1.90586 A2 1.92830 0.00003 0.00035 0.00005 0.00041 1.92871 A3 1.92471 0.00001 -0.00007 -0.00001 -0.00009 1.92462 A4 1.91695 0.00001 0.00007 0.00005 0.00012 1.91707 A5 1.91275 0.00001 -0.00002 0.00001 -0.00001 1.91274 A6 1.87509 -0.00003 -0.00037 -0.00005 -0.00041 1.87468 A7 1.99860 0.00005 0.00042 -0.00001 0.00040 1.99900 A8 2.10494 0.00003 0.00002 0.00009 0.00011 2.10506 A9 2.17963 -0.00008 -0.00044 -0.00007 -0.00051 2.17912 A10 2.27551 -0.00016 -0.00112 -0.00020 -0.00132 2.27419 A11 1.98721 0.00009 0.00083 -0.00003 0.00079 1.98800 A12 2.01567 0.00007 0.00023 0.00017 0.00040 2.01607 A13 2.32937 -0.00016 -0.00091 -0.00026 -0.00117 2.32820 A14 1.98816 0.00008 0.00042 0.00020 0.00062 1.98878 A15 1.96386 0.00009 0.00053 0.00003 0.00056 1.96442 A16 2.02721 0.00009 0.00034 0.00010 0.00044 2.02765 A17 2.18643 -0.00010 -0.00041 -0.00018 -0.00059 2.18584 A18 2.06882 0.00001 0.00001 0.00008 0.00009 2.06890 A19 2.11344 -0.00002 -0.00005 -0.00006 -0.00011 2.11333 A20 2.08176 0.00001 -0.00005 0.00003 -0.00002 2.08174 A21 2.08784 0.00001 0.00009 0.00003 0.00012 2.08796 A22 2.09253 0.00001 0.00001 0.00001 0.00002 2.09256 A23 2.09189 0.00000 0.00004 -0.00003 0.00000 2.09190 A24 2.09866 0.00000 -0.00005 0.00002 -0.00003 2.09863 A25 2.08562 0.00000 0.00003 0.00001 0.00004 2.08567 A26 2.09814 0.00000 -0.00001 0.00000 -0.00001 2.09813 A27 2.09941 -0.00001 -0.00002 -0.00001 -0.00003 2.09938 A28 2.11071 -0.00002 -0.00006 -0.00004 -0.00011 2.11060 A29 2.09218 0.00001 -0.00002 0.00006 0.00003 2.09221 A30 2.08023 0.00001 0.00008 -0.00001 0.00008 2.08031 A31 2.09466 0.00001 0.00004 0.00001 0.00004 2.09470 A32 2.08457 -0.00001 -0.00001 0.00005 0.00004 2.08461 A33 2.10394 0.00000 -0.00003 -0.00006 -0.00009 2.10385 D1 -3.12297 -0.00001 0.00008 -0.00019 -0.00011 -3.12307 D2 0.02350 0.00000 0.00007 -0.00023 -0.00016 0.02333 D3 -1.01280 0.00001 0.00041 -0.00013 0.00028 -1.01252 D4 2.13367 0.00001 0.00040 -0.00017 0.00023 2.13389 D5 1.05751 -0.00001 0.00013 -0.00016 -0.00003 1.05747 D6 -2.07922 0.00000 0.00012 -0.00021 -0.00009 -2.07930 D7 2.64663 0.00002 -0.00100 -0.00028 -0.00128 2.64534 D8 -0.38360 0.00001 -0.00026 0.00049 0.00022 -0.38338 D9 -0.50007 0.00001 -0.00099 -0.00023 -0.00123 -0.50130 D10 2.75288 0.00001 -0.00025 0.00053 0.00028 2.75316 D11 0.03166 0.00001 0.00168 0.00029 0.00196 0.03362 D12 -3.03920 -0.00001 0.00091 0.00094 0.00185 -3.03735 D13 3.06042 0.00002 0.00095 -0.00050 0.00046 3.06087 D14 -0.01044 0.00000 0.00019 0.00015 0.00034 -0.01010 D15 -2.66691 -0.00001 0.00536 0.00177 0.00713 -2.65978 D16 0.51652 -0.00001 0.00728 0.00164 0.00891 0.52543 D17 0.40468 0.00001 0.00612 0.00113 0.00725 0.41193 D18 -2.69508 0.00001 0.00803 0.00100 0.00903 -2.68605 D19 3.14092 0.00001 0.00060 0.00032 0.00091 -3.14135 D20 0.01752 0.00001 0.00149 0.00013 0.00162 0.01914 D21 -0.03955 0.00000 -0.00119 0.00043 -0.00076 -0.04031 D22 3.12024 0.00001 -0.00030 0.00024 -0.00006 3.12018 D23 3.12899 0.00000 -0.00081 -0.00048 -0.00129 3.12770 D24 -0.01868 -0.00002 -0.00191 -0.00064 -0.00255 -0.02123 D25 0.03015 -0.00001 0.00114 -0.00062 0.00052 0.03067 D26 -3.11753 -0.00002 0.00004 -0.00078 -0.00074 -3.11827 D27 0.02678 0.00000 0.00085 -0.00018 0.00066 0.02744 D28 -3.12946 0.00000 0.00051 -0.00027 0.00025 -3.12921 D29 -3.13307 -0.00001 -0.00005 0.00001 -0.00004 -3.13311 D30 -0.00613 0.00000 -0.00038 -0.00007 -0.00046 -0.00658 D31 -0.00418 0.00000 -0.00043 0.00011 -0.00032 -0.00450 D32 3.13241 0.00000 -0.00005 -0.00011 -0.00015 3.13225 D33 -3.13107 0.00000 -0.00010 0.00019 0.00010 -3.13097 D34 0.00552 0.00000 0.00029 -0.00003 0.00026 0.00578 D35 -0.00485 0.00000 0.00039 -0.00030 0.00009 -0.00476 D36 3.12472 0.00001 0.00001 0.00016 0.00017 3.12489 D37 -3.14143 0.00000 0.00000 -0.00008 -0.00008 -3.14151 D38 -0.01186 0.00001 -0.00038 0.00038 0.00000 -0.01186 D39 -0.00850 0.00001 -0.00076 0.00056 -0.00019 -0.00869 D40 3.13924 0.00002 0.00036 0.00072 0.00108 3.14032 D41 -3.13815 -0.00001 -0.00037 0.00010 -0.00027 -3.13842 D42 0.00959 0.00001 0.00074 0.00026 0.00100 0.01059 Item Value Threshold Converged? Maximum Force 0.000165 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.019589 0.001800 NO RMS Displacement 0.006316 0.001200 NO Predicted change in Energy=-4.233709D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.040040 0.401095 0.150963 2 6 0 0.013515 -0.078056 1.588827 3 6 0 1.344816 -0.397942 2.155458 4 6 0 1.788173 -0.348725 3.437241 5 6 0 1.147040 -0.011697 4.713704 6 6 0 1.992006 0.505731 5.716497 7 6 0 1.491274 0.859262 6.966467 8 6 0 0.136759 0.671736 7.252382 9 6 0 -0.704234 0.134695 6.275604 10 6 0 -0.211892 -0.211643 5.017156 11 1 0 -0.869021 -0.628479 4.265219 12 1 0 -1.756493 -0.028410 6.496843 13 1 0 -0.258165 0.937988 8.230040 14 1 0 2.159064 1.267376 7.721531 15 1 0 3.050193 0.646379 5.500924 16 1 0 2.857043 -0.545631 3.544486 17 1 0 2.103787 -0.615100 1.404344 18 8 0 -1.054965 -0.182689 2.196477 19 1 0 -0.977079 0.628231 -0.170147 20 1 0 0.667773 1.292984 0.055415 21 1 0 0.466452 -0.370904 -0.498505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515831 0.000000 3 C 2.521686 1.481809 0.000000 4 C 3.797081 2.576685 1.357187 0.000000 5 C 4.713221 3.324776 2.594788 1.467650 0.000000 6 C 5.898838 4.614422 3.730480 2.442672 1.409713 7 C 6.983344 5.655205 4.974718 3.742033 2.439673 8 C 7.107233 5.714300 5.346237 4.280632 2.816493 9 C 6.175446 4.746188 4.632268 3.808160 2.426556 10 C 4.911084 3.438326 3.263030 2.552485 1.406682 11 H 4.337455 2.871394 3.066808 2.797228 2.155472 12 H 6.609251 5.217663 5.348112 4.693444 3.407398 13 H 8.102386 6.723976 6.422990 5.367872 3.903987 14 H 7.909122 6.635030 5.866640 4.593962 3.421585 15 H 6.143555 5.005070 3.897571 2.615667 2.162122 16 H 4.510853 3.482654 2.058651 1.092135 2.139222 17 H 2.619669 2.166031 1.089664 2.074425 3.497332 18 O 2.392482 1.233627 2.409764 3.106525 3.348805 19 H 1.090519 2.138716 3.442769 4.649118 5.364083 20 H 1.094825 2.158508 2.779891 3.922659 4.861229 21 H 1.095270 2.155891 2.795670 4.151811 5.268715 6 7 8 9 10 6 C 0.000000 7 C 1.392171 0.000000 8 C 2.414217 1.397006 0.000000 9 C 2.778485 2.412995 1.396345 0.000000 10 C 2.420923 2.801326 2.428611 1.395006 0.000000 11 H 3.402662 3.883440 3.409589 2.156672 1.082118 12 H 3.865940 3.399485 2.155330 1.087566 2.146821 13 H 3.401178 2.159480 1.087506 2.159648 3.412685 14 H 2.151320 1.087485 2.159770 3.401786 3.888776 15 H 1.089043 2.150200 3.399463 3.867515 3.407555 16 H 2.563451 3.943222 4.757144 4.539223 3.420332 17 H 4.456840 5.786720 6.302753 5.672420 4.310169 18 O 4.706218 5.506523 5.264259 4.106460 2.944119 19 H 6.594167 7.554958 7.505762 6.470372 5.310273 20 H 5.866959 6.973443 7.243222 6.474163 5.258953 21 H 6.459261 7.634747 7.827646 6.893089 5.559498 11 12 13 14 15 11 H 0.000000 12 H 2.475447 0.000000 13 H 4.306596 2.486540 0.000000 14 H 4.970881 4.302384 2.492002 0.000000 15 H 4.302612 4.954940 4.298644 2.472013 0.000000 16 H 3.796034 5.501695 5.818940 4.606721 2.299097 17 H 4.125818 6.417127 7.387897 6.591937 4.389645 18 O 2.124381 4.359942 6.188270 6.554304 5.334702 19 H 4.611232 6.744436 8.436582 8.516013 6.955594 20 H 4.876085 7.008220 8.234554 7.809862 5.978930 21 H 4.954079 7.348039 8.855832 8.550900 6.610880 16 17 18 19 20 16 H 0.000000 17 H 2.269896 0.000000 18 O 4.153633 3.285144 0.000000 19 H 5.465980 3.676496 2.502911 0.000000 20 H 4.510768 2.742723 3.119228 1.788382 0.000000 21 H 4.700131 2.522168 3.100494 1.786020 1.765185 21 21 H 0.000000 Stoichiometry C10H10O Framework group C1[X(C10H10O)] Deg. of freedom 57 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 -3.861079 -0.085910 0.621298 2 6 0 -2.482090 -0.267777 0.018757 3 6 0 -1.816285 0.992679 -0.385856 4 6 0 -0.497392 1.303757 -0.461409 5 6 0 0.733694 0.541997 -0.220274 6 6 0 1.858455 1.289555 0.183908 7 6 0 3.078815 0.670446 0.439965 8 6 0 3.209791 -0.709377 0.265155 9 6 0 2.109439 -1.455997 -0.160947 10 6 0 0.880487 -0.844235 -0.408869 11 1 0 0.032142 -1.428725 -0.740022 12 1 0 2.208753 -2.528146 -0.314024 13 1 0 4.163038 -1.197060 0.455302 14 1 0 3.930540 1.265060 0.761868 15 1 0 1.763328 2.366612 0.313963 16 1 0 -0.301964 2.352322 -0.696092 17 1 0 -2.504223 1.820230 -0.556937 18 8 0 -1.996238 -1.394419 -0.109550 19 1 0 -4.260530 -1.060627 0.903431 20 1 0 -3.812676 0.564510 1.500646 21 1 0 -4.531512 0.390348 -0.102108 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7788812 0.6094014 0.5215247 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 348 primitive gaussians, 185 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 538.9423631908 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 185 RedAO= T EigKep= 4.63D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "/scratch/webmo-13362/200528/Gau-16405.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000012 0.000017 -0.000291 Ang= 0.03 deg. 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(RHF) = -459.347387291 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -V/T= 2.0023 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 12 185 NBasis= 185 NAE= 39 NBE= 39 NFC= 11 NFV= 0 NROrb= 174 NOA= 28 NOB= 28 NVA= 146 NVB= 146 Disk-based method using ON**2 memory for 28 occupieds at a time. Estimated scratch disk usage= 309986475 words. Actual scratch disk usage= 287502507 words. GetIJB would need an additional 47611150 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 12 to 39 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7003777268D-01 E2= -0.1913038148D+00 alpha-beta T2 = 0.3747058710D+00 E2= -0.1060243289D+01 beta-beta T2 = 0.7003777268D-01 E2= -0.1913038148D+00 ANorm= 0.1230764566D+01 E2 = -0.1442850919D+01 EUMP2 = -0.46079023820975D+03 IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.37D-03 Max=7.16D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.48D-03 Max=3.03D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=5.68D-04 Max=1.04D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.79D-04 Max=8.80D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.29D-05 Max=1.71D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.42D-05 Max=1.03D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.37D-05 Max=4.47D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=5.00D-06 Max=2.01D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.95D-06 Max=4.48D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=6.33D-07 Max=1.93D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.91D-07 Max=4.15D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.34D-08 Max=1.01D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.50D-08 Max=1.56D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=5.33D-09 Max=1.24D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.72D-09 Max=3.41D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=6.36D-10 Max=1.28D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.00D-10 Max=2.69D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=5.88D-11 Max=1.05D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=1.99D-11 Max=5.93D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 18 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 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 0.000019219 -0.000009120 -0.000012277 2 6 -0.000047588 -0.000008170 0.000009811 3 6 0.000021978 0.000009752 0.000016079 4 6 0.000004761 0.000015143 -0.000026180 5 6 -0.000000307 -0.000008212 0.000027512 6 6 -0.000004195 0.000009916 -0.000014283 7 6 -0.000001342 -0.000017077 0.000007083 8 6 -0.000003247 0.000020498 -0.000007210 9 6 -0.000005112 -0.000015632 0.000009915 10 6 0.000014238 0.000009472 -0.000021725 11 1 -0.000003830 0.000000995 -0.000004279 12 1 0.000000715 0.000004093 -0.000001505 13 1 0.000001366 -0.000008610 0.000000347 14 1 -0.000003258 0.000004863 -0.000005181 15 1 -0.000000220 -0.000003122 0.000001301 16 1 -0.000002822 -0.000011568 0.000003869 17 1 -0.000005359 -0.000003751 -0.000004164 18 8 0.000024367 0.000005506 0.000005683 19 1 0.000002226 -0.000000852 0.000003156 20 1 -0.000006028 -0.000005596 0.000003088 21 1 -0.000005561 0.000011473 0.000008960 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047588 RMS 0.000012163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000063167 RMS 0.000013135 Search for a local minimum. Step number 18 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 9 11 12 10 13 14 15 16 17 18 DE= -5.37D-07 DEPred=-4.23D-07 R= 1.27D+00 Trust test= 1.27D+00 RLast= 1.73D-02 DXMaxT set to 2.52D-01 ITU= 0 1 0 1 1 1 -1 -1 1 1 0 -1 1 1 1 -1 1 0 Eigenvalues --- 0.00119 0.00371 0.00501 0.01537 0.01740 Eigenvalues --- 0.01923 0.01970 0.02048 0.02062 0.02109 Eigenvalues --- 0.02128 0.02151 0.02168 0.02185 0.02532 Eigenvalues --- 0.03758 0.06691 0.07359 0.13400 0.15956 Eigenvalues --- 0.15989 0.15995 0.15998 0.16000 0.16008 Eigenvalues --- 0.16066 0.16292 0.16437 0.21931 0.22026 Eigenvalues --- 0.22113 0.22944 0.23545 0.24656 0.25011 Eigenvalues --- 0.30396 0.34031 0.34445 0.34550 0.34703 Eigenvalues --- 0.34760 0.34906 0.35019 0.35052 0.35110 Eigenvalues --- 0.35237 0.36355 0.36591 0.41050 0.41520 Eigenvalues --- 0.45046 0.46022 0.46527 0.48527 0.51151 Eigenvalues --- 0.87424 1.06351 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-2.03906435D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.05252 0.06497 -0.09226 -0.03756 0.01233 Iteration 1 RMS(Cart)= 0.00059120 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86451 0.00000 -0.00006 0.00005 -0.00001 2.86449 R2 2.06078 0.00000 0.00000 0.00000 -0.00001 2.06078 R3 2.06892 -0.00001 0.00001 -0.00003 -0.00002 2.06890 R4 2.06976 -0.00002 0.00002 -0.00005 -0.00003 2.06973 R5 2.80021 0.00000 -0.00001 0.00004 0.00003 2.80024 R6 2.33122 -0.00002 0.00000 -0.00002 -0.00002 2.33119 R7 2.56471 -0.00003 0.00000 -0.00002 -0.00003 2.56469 R8 2.05917 0.00000 0.00001 -0.00001 0.00000 2.05916 R9 2.77346 -0.00001 0.00002 0.00000 0.00002 2.77348 R10 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R11 2.66397 -0.00001 -0.00003 0.00000 -0.00003 2.66394 R12 2.65824 -0.00001 -0.00001 -0.00002 -0.00003 2.65821 R13 2.63082 0.00000 0.00000 0.00000 0.00000 2.63083 R14 2.05799 0.00000 0.00000 0.00000 0.00000 2.05799 R15 2.63996 0.00000 0.00000 0.00000 0.00000 2.63996 R16 2.05505 0.00000 0.00000 0.00000 -0.00001 2.05504 R17 2.63871 0.00000 -0.00003 0.00002 -0.00001 2.63870 R18 2.05509 0.00000 0.00000 -0.00001 0.00000 2.05508 R19 2.63618 0.00000 0.00000 0.00001 0.00001 2.63619 R20 2.05520 0.00000 0.00000 -0.00001 0.00000 2.05520 R21 2.04491 0.00000 -0.00001 0.00000 -0.00001 2.04490 A1 1.90586 0.00000 -0.00003 0.00001 -0.00002 1.90584 A2 1.92871 0.00000 0.00002 -0.00003 -0.00001 1.92870 A3 1.92462 0.00000 -0.00003 0.00003 0.00001 1.92463 A4 1.91707 0.00000 0.00001 -0.00002 -0.00001 1.91706 A5 1.91274 0.00000 0.00002 0.00000 0.00001 1.91275 A6 1.87468 0.00000 0.00002 0.00000 0.00002 1.87469 A7 1.99900 -0.00001 0.00002 -0.00005 -0.00004 1.99896 A8 2.10506 0.00002 0.00000 0.00004 0.00004 2.10510 A9 2.17912 -0.00001 -0.00001 0.00001 0.00000 2.17912 A10 2.27419 -0.00005 -0.00009 -0.00001 -0.00011 2.27409 A11 1.98800 0.00002 0.00006 -0.00003 0.00003 1.98803 A12 2.01607 0.00003 0.00004 0.00005 0.00009 2.01616 A13 2.32820 -0.00006 -0.00006 -0.00006 -0.00012 2.32807 A14 1.98878 0.00003 0.00002 0.00007 0.00009 1.98887 A15 1.96442 0.00003 0.00005 0.00000 0.00005 1.96447 A16 2.02765 0.00003 0.00003 0.00004 0.00007 2.02772 A17 2.18584 -0.00004 -0.00003 -0.00007 -0.00010 2.18574 A18 2.06890 0.00001 0.00000 0.00003 0.00003 2.06893 A19 2.11333 -0.00001 -0.00001 -0.00002 -0.00003 2.11330 A20 2.08174 0.00000 -0.00001 0.00002 0.00001 2.08175 A21 2.08796 0.00000 0.00002 0.00000 0.00002 2.08798 A22 2.09256 0.00000 0.00001 0.00000 0.00002 2.09257 A23 2.09190 0.00000 -0.00001 0.00000 -0.00001 2.09189 A24 2.09863 0.00000 -0.00001 0.00000 -0.00001 2.09863 A25 2.08567 0.00000 0.00000 0.00001 0.00000 2.08567 A26 2.09813 0.00000 0.00001 -0.00001 0.00000 2.09813 A27 2.09938 0.00000 -0.00001 0.00000 -0.00001 2.09938 A28 2.11060 -0.00001 -0.00001 -0.00001 -0.00002 2.11058 A29 2.09221 0.00000 0.00000 0.00002 0.00001 2.09222 A30 2.08031 0.00000 0.00002 0.00000 0.00001 2.08032 A31 2.09470 0.00000 0.00002 -0.00001 0.00001 2.09471 A32 2.08461 0.00000 0.00000 0.00003 0.00002 2.08463 A33 2.10385 0.00000 -0.00002 -0.00002 -0.00003 2.10382 D1 -3.12307 0.00000 -0.00005 -0.00003 -0.00008 -3.12316 D2 0.02333 0.00000 -0.00001 -0.00018 -0.00019 0.02315 D3 -1.01252 0.00000 -0.00005 -0.00006 -0.00011 -1.01263 D4 2.13389 0.00000 -0.00001 -0.00021 -0.00022 2.13367 D5 1.05747 0.00000 -0.00004 -0.00006 -0.00009 1.05738 D6 -2.07930 0.00000 0.00000 -0.00020 -0.00020 -2.07950 D7 2.64534 0.00001 0.00061 -0.00010 0.00051 2.64585 D8 -0.38338 0.00000 0.00053 -0.00017 0.00036 -0.38302 D9 -0.50130 0.00001 0.00057 0.00005 0.00062 -0.50068 D10 2.75316 0.00000 0.00049 -0.00001 0.00048 2.75364 D11 0.03362 0.00000 0.00017 0.00008 0.00025 0.03386 D12 -3.03735 -0.00001 -0.00001 -0.00017 -0.00019 -3.03754 D13 3.06087 0.00001 0.00025 0.00014 0.00039 3.06126 D14 -0.01010 0.00000 0.00007 -0.00012 -0.00004 -0.01014 D15 -2.65978 -0.00001 0.00018 0.00033 0.00051 -2.65927 D16 0.52543 -0.00001 0.00034 0.00021 0.00055 0.52598 D17 0.41193 0.00001 0.00036 0.00058 0.00094 0.41286 D18 -2.68605 0.00000 0.00052 0.00046 0.00098 -2.68507 D19 -3.14135 0.00000 0.00009 0.00001 0.00010 -3.14125 D20 0.01914 0.00000 0.00014 -0.00012 0.00002 0.01916 D21 -0.04031 0.00000 -0.00007 0.00012 0.00005 -0.04026 D22 3.12018 0.00000 -0.00002 -0.00001 -0.00002 3.12015 D23 3.12770 0.00000 -0.00009 -0.00006 -0.00015 3.12755 D24 -0.02123 0.00000 -0.00023 0.00007 -0.00016 -0.02139 D25 0.03067 0.00000 0.00008 -0.00018 -0.00010 0.03056 D26 -3.11827 0.00000 -0.00006 -0.00005 -0.00011 -3.11838 D27 0.02744 0.00000 0.00003 -0.00007 -0.00004 0.02740 D28 -3.12921 0.00000 0.00002 0.00004 0.00006 -3.12915 D29 -3.13311 0.00000 -0.00002 0.00005 0.00004 -3.13307 D30 -0.00658 0.00000 -0.00003 0.00017 0.00014 -0.00644 D31 -0.00450 0.00000 -0.00001 0.00009 0.00008 -0.00442 D32 3.13225 0.00000 0.00010 -0.00019 -0.00009 3.13216 D33 -3.13097 0.00000 0.00000 -0.00003 -0.00002 -3.13100 D34 0.00578 -0.00001 0.00012 -0.00031 -0.00020 0.00558 D35 -0.00476 0.00000 0.00003 -0.00016 -0.00013 -0.00490 D36 3.12489 0.00000 0.00006 -0.00005 0.00001 3.12489 D37 -3.14151 0.00000 -0.00009 0.00013 0.00004 -3.14148 D38 -0.01186 0.00001 -0.00005 0.00023 0.00018 -0.01168 D39 -0.00869 0.00000 -0.00006 0.00021 0.00015 -0.00854 D40 3.14032 0.00000 0.00008 0.00008 0.00016 3.14048 D41 -3.13842 0.00000 -0.00009 0.00010 0.00001 -3.13842 D42 0.01059 0.00000 0.00005 -0.00003 0.00002 0.01061 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.003366 0.001800 NO RMS Displacement 0.000591 0.001200 YES Predicted change in Energy=-2.725676D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.040091 0.401123 0.150989 2 6 0 0.013567 -0.077369 1.589067 3 6 0 1.344815 -0.397905 2.155491 4 6 0 1.788260 -0.348879 3.437237 5 6 0 1.147127 -0.011756 4.713690 6 6 0 1.991954 0.506051 5.716380 7 6 0 1.491115 0.859558 6.966316 8 6 0 0.136656 0.671672 7.252268 9 6 0 -0.704175 0.134205 6.275590 10 6 0 -0.211735 -0.212050 5.017152 11 1 0 -0.868773 -0.629080 4.265252 12 1 0 -1.756385 -0.029178 6.496848 13 1 0 -0.258317 0.937827 8.229929 14 1 0 2.158771 1.268029 7.721301 15 1 0 3.050104 0.646947 5.500789 16 1 0 2.857002 -0.546450 3.544545 17 1 0 2.103550 -0.615558 1.404284 18 8 0 -1.054801 -0.180908 2.197077 19 1 0 -0.976959 0.628727 -0.169994 20 1 0 0.668317 1.292598 0.054932 21 1 0 0.465903 -0.371402 -0.498216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515824 0.000000 3 C 2.521662 1.481824 0.000000 4 C 3.797106 2.576623 1.357173 0.000000 5 C 4.713198 3.324535 2.594720 1.467663 0.000000 6 C 5.898674 4.614013 3.730396 2.442722 1.409697 7 C 6.983145 5.654714 4.974601 3.742060 2.439640 8 C 7.107086 5.713848 5.346099 4.280628 2.816470 9 C 6.175428 4.745884 4.632139 3.808130 2.426552 10 C 4.911103 3.438120 3.262896 2.552417 1.406667 11 H 4.337570 2.871390 3.066677 2.797132 2.155467 12 H 6.609267 5.217410 5.347970 4.693393 3.407395 13 H 8.102245 6.723511 6.422851 5.367866 3.903962 14 H 7.908853 6.634478 5.866524 4.594004 3.421549 15 H 6.143368 5.004675 3.897531 2.615755 2.162115 16 H 4.510998 3.482680 2.058700 1.092135 2.139269 17 H 2.619590 2.166062 1.089662 2.074469 3.497355 18 O 2.392493 1.233615 2.409767 3.106317 3.348200 19 H 1.090516 2.138693 3.442744 4.649114 5.363984 20 H 1.094816 2.158489 2.779892 3.922844 4.861546 21 H 1.095252 2.155879 2.795595 4.151738 5.268527 6 7 8 9 10 6 C 0.000000 7 C 1.392173 0.000000 8 C 2.414231 1.397007 0.000000 9 C 2.778506 2.412994 1.396341 0.000000 10 C 2.420916 2.801300 2.428597 1.395011 0.000000 11 H 3.402654 3.883409 3.409561 2.156653 1.082112 12 H 3.865960 3.399486 2.155331 1.087564 2.146832 13 H 3.401188 2.159481 1.087504 2.159639 3.412671 14 H 2.151313 1.087481 2.159764 3.401778 3.888747 15 H 1.089042 2.150214 3.399481 3.867536 3.407547 16 H 2.563773 3.943479 4.757238 4.539150 3.420167 17 H 4.456976 5.786817 6.302741 5.672309 4.310009 18 O 4.705329 5.505443 5.263214 4.105667 2.943562 19 H 6.593853 7.554574 7.505461 6.470279 5.310269 20 H 5.867084 6.973647 7.243608 6.474735 5.259476 21 H 6.459099 7.634498 7.827286 6.892689 5.559125 11 12 13 14 15 11 H 0.000000 12 H 2.475431 0.000000 13 H 4.306567 2.486539 0.000000 14 H 4.970847 4.302380 2.491997 0.000000 15 H 4.302604 4.954959 4.298659 2.472021 0.000000 16 H 3.795741 5.501546 5.819031 4.607076 2.299647 17 H 4.125534 6.416943 7.387886 6.592090 4.389902 18 O 2.124339 4.359275 6.187185 6.553130 5.333865 19 H 4.611420 6.744415 8.436273 8.515518 6.955239 20 H 4.876709 7.008891 8.234992 7.809947 5.978892 21 H 4.953624 7.347558 8.855456 8.550672 6.610840 16 17 18 19 20 16 H 0.000000 17 H 2.270062 0.000000 18 O 4.153492 3.285213 0.000000 19 H 5.466086 3.676429 2.502917 0.000000 20 H 4.511080 2.742573 3.119157 1.788365 0.000000 21 H 4.700204 2.522104 3.100553 1.786011 1.765173 21 21 H 0.000000 Stoichiometry C10H10O Framework group C1[X(C10H10O)] Deg. of freedom 57 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 -3.861155 -0.086154 0.620836 2 6 0 -2.481838 -0.267888 0.019020 3 6 0 -1.816331 0.992609 -0.386012 4 6 0 -0.497493 1.303849 -0.461610 5 6 0 0.733610 0.542123 -0.220374 6 6 0 1.858220 1.289567 0.184380 7 6 0 3.078544 0.670383 0.440440 8 6 0 3.209612 -0.709367 0.265106 9 6 0 2.109409 -1.455846 -0.161613 10 6 0 0.880473 -0.844016 -0.409479 11 1 0 0.032212 -1.428424 -0.740971 12 1 0 2.208786 -2.527929 -0.315094 13 1 0 4.162858 -1.197077 0.455174 14 1 0 3.930154 1.264880 0.762850 15 1 0 1.763030 2.366572 0.314810 16 1 0 -0.302108 2.352307 -0.696812 17 1 0 -2.504457 1.819912 -0.557524 18 8 0 -1.995453 -1.394395 -0.108333 19 1 0 -4.260405 -1.060862 0.903270 20 1 0 -3.813347 0.564695 1.499887 21 1 0 -4.531400 0.389527 -0.103095 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7788699 0.6094690 0.5215867 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 348 primitive gaussians, 185 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 538.9545586675 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 185 RedAO= T EigKep= 4.63D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "/scratch/webmo-13362/200528/Gau-16405.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000020 0.000006 -0.000027 Ang= 0.00 deg. 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(RHF) = -459.347389398 A.U. after 8 cycles NFock= 8 Conv=0.93D-08 -V/T= 2.0023 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 12 185 NBasis= 185 NAE= 39 NBE= 39 NFC= 11 NFV= 0 NROrb= 174 NOA= 28 NOB= 28 NVA= 146 NVB= 146 Disk-based method using ON**2 memory for 28 occupieds at a time. Estimated scratch disk usage= 309986475 words. Actual scratch disk usage= 287502507 words. GetIJB would need an additional 47611036 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 12 to 39 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7003734180D-01 E2= -0.1913037277D+00 alpha-beta T2 = 0.3747028930D+00 E2= -0.1060241377D+01 beta-beta T2 = 0.7003734180D-01 E2= -0.1913037277D+00 ANorm= 0.1230763006D+01 E2 = -0.1442848832D+01 EUMP2 = -0.46079023823006D+03 IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.37D-03 Max=7.16D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.47D-03 Max=3.03D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=5.68D-04 Max=1.04D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.79D-04 Max=8.80D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.29D-05 Max=1.71D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.42D-05 Max=1.03D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.37D-05 Max=4.47D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=5.00D-06 Max=2.01D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.95D-06 Max=4.47D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=6.33D-07 Max=1.93D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.91D-07 Max=4.16D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.34D-08 Max=1.01D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.50D-08 Max=1.56D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=5.34D-09 Max=1.24D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.72D-09 Max=3.41D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=6.36D-10 Max=1.27D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.00D-10 Max=2.69D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=5.88D-11 Max=1.05D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=1.99D-11 Max=5.93D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 18 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 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 0.000004439 -0.000004044 -0.000006692 2 6 -0.000020349 0.000000019 0.000006169 3 6 0.000008323 -0.000000423 0.000011552 4 6 0.000002049 -0.000005523 -0.000011406 5 6 0.000000381 -0.000002367 0.000011169 6 6 -0.000001697 0.000008864 -0.000007182 7 6 0.000000561 -0.000012508 0.000005433 8 6 -0.000001247 0.000012115 -0.000004638 9 6 -0.000000254 -0.000010078 0.000005072 10 6 0.000001629 0.000006669 -0.000008737 11 1 -0.000000354 -0.000000720 0.000000704 12 1 -0.000000219 0.000002840 -0.000001128 13 1 0.000001032 -0.000004206 0.000001056 14 1 -0.000001286 0.000004137 -0.000001915 15 1 -0.000000013 -0.000002370 0.000001168 16 1 -0.000000032 0.000001074 0.000000525 17 1 -0.000001871 0.000000894 -0.000001403 18 8 0.000011230 0.000002468 -0.000003550 19 1 0.000000135 0.000000162 -0.000000344 20 1 -0.000001517 -0.000000814 0.000002064 21 1 -0.000000941 0.000003808 0.000002084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020349 RMS 0.000005649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012011 RMS 0.000002940 Search for a local minimum. Step number 19 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 9 11 12 10 13 14 15 16 17 18 19 DE= -2.03D-08 DEPred=-2.73D-08 R= 7.45D-01 Trust test= 7.45D-01 RLast= 2.04D-03 DXMaxT set to 2.52D-01 ITU= 0 0 1 0 1 1 1 -1 -1 1 1 0 -1 1 1 1 -1 1 0 Eigenvalues --- 0.00114 0.00391 0.00507 0.01335 0.01660 Eigenvalues --- 0.01853 0.01970 0.02002 0.02083 0.02111 Eigenvalues --- 0.02137 0.02153 0.02174 0.02391 0.02571 Eigenvalues --- 0.03780 0.06634 0.07356 0.13208 0.15939 Eigenvalues --- 0.15976 0.15990 0.15998 0.15999 0.16005 Eigenvalues --- 0.16049 0.16327 0.16441 0.21814 0.21997 Eigenvalues --- 0.22225 0.22754 0.23540 0.24438 0.24983 Eigenvalues --- 0.30363 0.34003 0.34424 0.34571 0.34602 Eigenvalues --- 0.34738 0.34884 0.34990 0.35051 0.35063 Eigenvalues --- 0.35150 0.35583 0.36733 0.41024 0.41505 Eigenvalues --- 0.45024 0.46014 0.46615 0.48946 0.51053 Eigenvalues --- 0.83258 0.93038 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-1.71284564D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.38470 -0.37084 -0.07021 0.03991 0.01644 Iteration 1 RMS(Cart)= 0.00029178 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86449 0.00000 0.00000 0.00001 0.00001 2.86450 R2 2.06078 0.00000 0.00000 0.00000 0.00000 2.06078 R3 2.06890 0.00000 -0.00001 0.00001 -0.00001 2.06890 R4 2.06973 0.00000 -0.00002 0.00000 -0.00002 2.06971 R5 2.80024 0.00001 0.00002 0.00002 0.00003 2.80028 R6 2.33119 -0.00001 -0.00001 -0.00001 -0.00002 2.33117 R7 2.56469 -0.00001 -0.00001 -0.00001 -0.00003 2.56466 R8 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R9 2.77348 0.00000 0.00000 0.00002 0.00002 2.77350 R10 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R11 2.66394 0.00000 -0.00001 -0.00001 -0.00002 2.66392 R12 2.65821 0.00000 -0.00001 0.00000 -0.00001 2.65820 R13 2.63083 0.00000 0.00000 0.00000 0.00000 2.63083 R14 2.05799 0.00000 0.00000 0.00000 0.00000 2.05799 R15 2.63996 0.00000 0.00000 0.00000 0.00000 2.63996 R16 2.05504 0.00000 0.00000 0.00000 0.00000 2.05504 R17 2.63870 0.00000 0.00000 -0.00001 -0.00001 2.63870 R18 2.05508 0.00000 0.00000 0.00000 0.00000 2.05508 R19 2.63619 0.00000 0.00000 0.00000 0.00001 2.63620 R20 2.05520 0.00000 0.00000 0.00000 0.00000 2.05520 R21 2.04490 0.00000 0.00000 0.00000 -0.00001 2.04489 A1 1.90584 0.00000 0.00000 0.00000 0.00000 1.90584 A2 1.92870 0.00000 -0.00001 -0.00003 -0.00004 1.92867 A3 1.92463 0.00000 0.00001 0.00001 0.00001 1.92464 A4 1.91706 0.00000 0.00000 0.00000 -0.00001 1.91706 A5 1.91275 0.00000 0.00000 0.00001 0.00001 1.91276 A6 1.87469 0.00000 0.00000 0.00001 0.00001 1.87471 A7 1.99896 0.00000 -0.00002 -0.00002 -0.00003 1.99893 A8 2.10510 0.00000 0.00002 0.00001 0.00003 2.10512 A9 2.17912 0.00000 0.00000 0.00001 0.00001 2.17912 A10 2.27409 0.00000 -0.00004 0.00000 -0.00004 2.27405 A11 1.98803 0.00000 0.00000 -0.00001 -0.00001 1.98802 A12 2.01616 0.00000 0.00003 0.00001 0.00004 2.01620 A13 2.32807 -0.00001 -0.00005 -0.00003 -0.00008 2.32799 A14 1.98887 0.00001 0.00004 0.00001 0.00005 1.98892 A15 1.96447 0.00001 0.00001 0.00002 0.00003 1.96450 A16 2.02772 0.00001 0.00002 0.00001 0.00003 2.02775 A17 2.18574 -0.00001 -0.00004 -0.00001 -0.00005 2.18569 A18 2.06893 0.00000 0.00001 0.00000 0.00002 2.06895 A19 2.11330 0.00000 -0.00001 -0.00001 -0.00002 2.11328 A20 2.08175 0.00000 0.00001 0.00000 0.00001 2.08176 A21 2.08798 0.00000 0.00000 0.00001 0.00001 2.08799 A22 2.09257 0.00000 0.00000 0.00001 0.00001 2.09258 A23 2.09189 0.00000 0.00000 0.00000 0.00000 2.09189 A24 2.09863 0.00000 0.00000 0.00000 0.00000 2.09862 A25 2.08567 0.00000 0.00000 0.00000 0.00000 2.08567 A26 2.09813 0.00000 0.00000 0.00000 0.00000 2.09813 A27 2.09938 0.00000 0.00000 0.00000 0.00000 2.09937 A28 2.11058 0.00000 -0.00001 0.00000 -0.00001 2.11057 A29 2.09222 0.00000 0.00001 0.00000 0.00001 2.09223 A30 2.08032 0.00000 0.00000 0.00001 0.00001 2.08033 A31 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A32 2.08463 0.00000 0.00001 0.00000 0.00001 2.08465 A33 2.10382 0.00000 -0.00001 -0.00001 -0.00002 2.10380 D1 -3.12316 0.00000 -0.00002 -0.00012 -0.00014 -3.12330 D2 0.02315 0.00000 -0.00007 -0.00012 -0.00019 0.02296 D3 -1.01263 0.00000 -0.00003 -0.00014 -0.00017 -1.01280 D4 2.13367 0.00000 -0.00008 -0.00014 -0.00022 2.13345 D5 1.05738 0.00000 -0.00003 -0.00014 -0.00016 1.05722 D6 -2.07950 0.00000 -0.00008 -0.00013 -0.00021 -2.07971 D7 2.64585 0.00000 -0.00002 0.00002 -0.00001 2.64585 D8 -0.38302 0.00000 -0.00002 0.00007 0.00004 -0.38297 D9 -0.50068 0.00000 0.00003 0.00001 0.00004 -0.50064 D10 2.75364 0.00000 0.00003 0.00006 0.00010 2.75373 D11 0.03386 0.00000 0.00007 -0.00002 0.00005 0.03392 D12 -3.03754 0.00000 -0.00003 0.00012 0.00009 -3.03744 D13 3.06126 0.00000 0.00007 -0.00007 -0.00001 3.06125 D14 -0.01014 0.00000 -0.00003 0.00007 0.00004 -0.01011 D15 -2.65927 0.00000 0.00029 0.00012 0.00041 -2.65886 D16 0.52598 0.00000 0.00027 0.00008 0.00035 0.52634 D17 0.41286 0.00000 0.00038 -0.00001 0.00037 0.41323 D18 -2.68507 0.00000 0.00037 -0.00006 0.00031 -2.68475 D19 -3.14125 0.00000 0.00003 0.00004 0.00007 -3.14118 D20 0.01916 0.00000 -0.00001 -0.00005 -0.00007 0.01909 D21 -0.04026 0.00000 0.00004 0.00008 0.00012 -0.04014 D22 3.12015 0.00000 0.00000 -0.00001 -0.00002 3.12014 D23 3.12755 0.00000 -0.00005 -0.00002 -0.00007 3.12748 D24 -0.02139 0.00000 -0.00003 0.00004 0.00001 -0.02139 D25 0.03056 0.00000 -0.00007 -0.00006 -0.00013 0.03044 D26 -3.11838 0.00000 -0.00005 0.00000 -0.00005 -3.11843 D27 0.02740 0.00000 -0.00002 -0.00011 -0.00013 0.02728 D28 -3.12915 0.00000 0.00002 0.00004 0.00006 -3.12909 D29 -3.13307 0.00000 0.00002 -0.00001 0.00001 -3.13306 D30 -0.00644 0.00000 0.00006 0.00014 0.00020 -0.00624 D31 -0.00442 0.00000 0.00003 0.00010 0.00014 -0.00429 D32 3.13216 0.00000 -0.00006 0.00003 -0.00003 3.13212 D33 -3.13100 0.00000 0.00000 -0.00005 -0.00005 -3.13105 D34 0.00558 0.00000 -0.00010 -0.00012 -0.00022 0.00537 D35 -0.00490 0.00000 -0.00006 -0.00008 -0.00015 -0.00505 D36 3.12489 0.00000 -0.00001 0.00003 0.00002 3.12491 D37 -3.14148 0.00000 0.00003 -0.00001 0.00002 -3.14145 D38 -0.01168 0.00000 0.00009 0.00010 0.00018 -0.01150 D39 -0.00854 0.00000 0.00008 0.00006 0.00014 -0.00840 D40 3.14048 0.00000 0.00006 0.00000 0.00007 3.14055 D41 -3.13842 0.00000 0.00003 -0.00005 -0.00002 -3.13843 D42 0.01061 0.00000 0.00001 -0.00010 -0.00010 0.01052 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000986 0.001800 YES RMS Displacement 0.000292 0.001200 YES Predicted change in Energy=-3.990745D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5158 -DE/DX = 0.0 ! ! R2 R(1,19) 1.0905 -DE/DX = 0.0 ! ! R3 R(1,20) 1.0948 -DE/DX = 0.0 ! ! R4 R(1,21) 1.0953 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4818 -DE/DX = 0.0 ! ! R6 R(2,18) 1.2336 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3572 -DE/DX = 0.0 ! ! R8 R(3,17) 1.0897 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4677 -DE/DX = 0.0 ! ! R10 R(4,16) 1.0921 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4097 -DE/DX = 0.0 ! ! R12 R(5,10) 1.4067 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3922 -DE/DX = 0.0 ! ! R14 R(6,15) 1.089 -DE/DX = 0.0 ! ! R15 R(7,8) 1.397 -DE/DX = 0.0 ! ! R16 R(7,14) 1.0875 -DE/DX = 0.0 ! ! R17 R(8,9) 1.3963 -DE/DX = 0.0 ! ! R18 R(8,13) 1.0875 -DE/DX = 0.0 ! ! R19 R(9,10) 1.395 -DE/DX = 0.0 ! ! R20 R(9,12) 1.0876 -DE/DX = 0.0 ! ! R21 R(10,11) 1.0821 -DE/DX = 0.0 ! ! A1 A(2,1,19) 109.1964 -DE/DX = 0.0 ! ! A2 A(2,1,20) 110.5066 -DE/DX = 0.0 ! ! A3 A(2,1,21) 110.2731 -DE/DX = 0.0 ! ! A4 A(19,1,20) 109.8396 -DE/DX = 0.0 ! ! A5 A(19,1,21) 109.5927 -DE/DX = 0.0 ! ! A6 A(20,1,21) 107.412 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.5322 -DE/DX = 0.0 ! ! A8 A(1,2,18) 120.6131 -DE/DX = 0.0 ! ! A9 A(3,2,18) 124.8542 -DE/DX = 0.0 ! ! A10 A(2,3,4) 130.2955 -DE/DX = 0.0 ! ! A11 A(2,3,17) 113.9059 -DE/DX = 0.0 ! ! A12 A(4,3,17) 115.5174 -DE/DX = 0.0 ! ! A13 A(3,4,5) 133.3888 -DE/DX = 0.0 ! ! A14 A(3,4,16) 113.954 -DE/DX = 0.0 ! ! A15 A(5,4,16) 112.5557 -DE/DX = 0.0 ! ! A16 A(4,5,6) 116.1799 -DE/DX = 0.0 ! ! A17 A(4,5,10) 125.2336 -DE/DX = 0.0 ! ! A18 A(6,5,10) 118.541 -DE/DX = 0.0 ! ! A19 A(5,6,7) 121.0832 -DE/DX = 0.0 ! ! A20 A(5,6,15) 119.2757 -DE/DX = 0.0 ! ! A21 A(7,6,15) 119.6324 -DE/DX = 0.0 ! ! A22 A(6,7,8) 119.8956 -DE/DX = 0.0 ! ! A23 A(6,7,14) 119.8564 -DE/DX = 0.0 ! ! A24 A(8,7,14) 120.2424 -DE/DX = 0.0 ! ! A25 A(7,8,9) 119.5001 -DE/DX = 0.0 ! ! A26 A(7,8,13) 120.2139 -DE/DX = 0.0 ! ! A27 A(9,8,13) 120.2854 -DE/DX = 0.0 ! ! A28 A(8,9,10) 120.9273 -DE/DX = 0.0 ! ! A29 A(8,9,12) 119.8755 -DE/DX = 0.0 ! ! A30 A(10,9,12) 119.1938 -DE/DX = 0.0 ! ! A31 A(5,10,9) 120.0181 -DE/DX = 0.0 ! ! A32 A(5,10,11) 119.4407 -DE/DX = 0.0 ! ! A33 A(9,10,11) 120.5399 -DE/DX = 0.0 ! ! D1 D(19,1,2,3) -178.9437 -DE/DX = 0.0 ! ! D2 D(19,1,2,18) 1.3262 -DE/DX = 0.0 ! ! D3 D(20,1,2,3) -58.0195 -DE/DX = 0.0 ! ! D4 D(20,1,2,18) 122.2504 -DE/DX = 0.0 ! ! D5 D(21,1,2,3) 60.5835 -DE/DX = 0.0 ! ! D6 D(21,1,2,18) -119.1466 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 151.5963 -DE/DX = 0.0 ! ! D8 D(1,2,3,17) -21.9451 -DE/DX = 0.0 ! ! D9 D(18,2,3,4) -28.6867 -DE/DX = 0.0 ! ! D10 D(18,2,3,17) 157.7718 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 1.9403 -DE/DX = 0.0 ! ! D12 D(2,3,4,16) -174.038 -DE/DX = 0.0 ! ! D13 D(17,3,4,5) 175.3972 -DE/DX = 0.0 ! ! D14 D(17,3,4,16) -0.5811 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) -152.365 -DE/DX = 0.0 ! ! D16 D(3,4,5,10) 30.1366 -DE/DX = 0.0 ! ! D17 D(16,4,5,6) 23.6553 -DE/DX = 0.0 ! ! D18 D(16,4,5,10) -153.843 -DE/DX = 0.0 ! ! D19 D(4,5,6,7) -179.9806 -DE/DX = 0.0 ! ! D20 D(4,5,6,15) 1.0976 -DE/DX = 0.0 ! ! D21 D(10,5,6,7) -2.3066 -DE/DX = 0.0 ! ! D22 D(10,5,6,15) 178.7717 -DE/DX = 0.0 ! ! D23 D(4,5,10,9) 179.1955 -DE/DX = 0.0 ! ! D24 D(4,5,10,11) -1.2257 -DE/DX = 0.0 ! ! D25 D(6,5,10,9) 1.7512 -DE/DX = 0.0 ! ! D26 D(6,5,10,11) -178.6701 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) 1.5701 -DE/DX = 0.0 ! ! D28 D(5,6,7,14) -179.2871 -DE/DX = 0.0 ! ! D29 D(15,6,7,8) -179.512 -DE/DX = 0.0 ! ! D30 D(15,6,7,14) -0.3692 -DE/DX = 0.0 ! ! D31 D(6,7,8,9) -0.2534 -DE/DX = 0.0 ! ! D32 D(6,7,8,13) 179.4594 -DE/DX = 0.0 ! ! D33 D(14,7,8,9) -179.3928 -DE/DX = 0.0 ! ! D34 D(14,7,8,13) 0.32 -DE/DX = 0.0 ! ! D35 D(7,8,9,10) -0.2807 -DE/DX = 0.0 ! ! D36 D(7,8,9,12) 179.0432 -DE/DX = 0.0 ! ! D37 D(13,8,9,10) -179.9933 -DE/DX = 0.0 ! ! D38 D(13,8,9,12) -0.6694 -DE/DX = 0.0 ! ! D39 D(8,9,10,5) -0.4895 -DE/DX = 0.0 ! ! D40 D(8,9,10,11) 179.9364 -DE/DX = 0.0 ! ! D41 D(12,9,10,5) -179.8179 -DE/DX = 0.0 ! ! D42 D(12,9,10,11) 0.608 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.040091 0.401123 0.150989 2 6 0 0.013567 -0.077369 1.589067 3 6 0 1.344815 -0.397905 2.155491 4 6 0 1.788260 -0.348879 3.437237 5 6 0 1.147127 -0.011756 4.713690 6 6 0 1.991954 0.506051 5.716380 7 6 0 1.491115 0.859558 6.966316 8 6 0 0.136656 0.671672 7.252268 9 6 0 -0.704175 0.134205 6.275590 10 6 0 -0.211735 -0.212050 5.017152 11 1 0 -0.868773 -0.629080 4.265252 12 1 0 -1.756385 -0.029178 6.496848 13 1 0 -0.258317 0.937827 8.229929 14 1 0 2.158771 1.268029 7.721301 15 1 0 3.050104 0.646947 5.500789 16 1 0 2.857002 -0.546450 3.544545 17 1 0 2.103550 -0.615558 1.404284 18 8 0 -1.054801 -0.180908 2.197077 19 1 0 -0.976959 0.628727 -0.169994 20 1 0 0.668317 1.292598 0.054932 21 1 0 0.465903 -0.371402 -0.498216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515824 0.000000 3 C 2.521662 1.481824 0.000000 4 C 3.797106 2.576623 1.357173 0.000000 5 C 4.713198 3.324535 2.594720 1.467663 0.000000 6 C 5.898674 4.614013 3.730396 2.442722 1.409697 7 C 6.983145 5.654714 4.974601 3.742060 2.439640 8 C 7.107086 5.713848 5.346099 4.280628 2.816470 9 C 6.175428 4.745884 4.632139 3.808130 2.426552 10 C 4.911103 3.438120 3.262896 2.552417 1.406667 11 H 4.337570 2.871390 3.066677 2.797132 2.155467 12 H 6.609267 5.217410 5.347970 4.693393 3.407395 13 H 8.102245 6.723511 6.422851 5.367866 3.903962 14 H 7.908853 6.634478 5.866524 4.594004 3.421549 15 H 6.143368 5.004675 3.897531 2.615755 2.162115 16 H 4.510998 3.482680 2.058700 1.092135 2.139269 17 H 2.619590 2.166062 1.089662 2.074469 3.497355 18 O 2.392493 1.233615 2.409767 3.106317 3.348200 19 H 1.090516 2.138693 3.442744 4.649114 5.363984 20 H 1.094816 2.158489 2.779892 3.922844 4.861546 21 H 1.095252 2.155879 2.795595 4.151738 5.268527 6 7 8 9 10 6 C 0.000000 7 C 1.392173 0.000000 8 C 2.414231 1.397007 0.000000 9 C 2.778506 2.412994 1.396341 0.000000 10 C 2.420916 2.801300 2.428597 1.395011 0.000000 11 H 3.402654 3.883409 3.409561 2.156653 1.082112 12 H 3.865960 3.399486 2.155331 1.087564 2.146832 13 H 3.401188 2.159481 1.087504 2.159639 3.412671 14 H 2.151313 1.087481 2.159764 3.401778 3.888747 15 H 1.089042 2.150214 3.399481 3.867536 3.407547 16 H 2.563773 3.943479 4.757238 4.539150 3.420167 17 H 4.456976 5.786817 6.302741 5.672309 4.310009 18 O 4.705329 5.505443 5.263214 4.105667 2.943562 19 H 6.593853 7.554574 7.505461 6.470279 5.310269 20 H 5.867084 6.973647 7.243608 6.474735 5.259476 21 H 6.459099 7.634498 7.827286 6.892689 5.559125 11 12 13 14 15 11 H 0.000000 12 H 2.475431 0.000000 13 H 4.306567 2.486539 0.000000 14 H 4.970847 4.302380 2.491997 0.000000 15 H 4.302604 4.954959 4.298659 2.472021 0.000000 16 H 3.795741 5.501546 5.819031 4.607076 2.299647 17 H 4.125534 6.416943 7.387886 6.592090 4.389902 18 O 2.124339 4.359275 6.187185 6.553130 5.333865 19 H 4.611420 6.744415 8.436273 8.515518 6.955239 20 H 4.876709 7.008891 8.234992 7.809947 5.978892 21 H 4.953624 7.347558 8.855456 8.550672 6.610840 16 17 18 19 20 16 H 0.000000 17 H 2.270062 0.000000 18 O 4.153492 3.285213 0.000000 19 H 5.466086 3.676429 2.502917 0.000000 20 H 4.511080 2.742573 3.119157 1.788365 0.000000 21 H 4.700204 2.522104 3.100553 1.786011 1.765173 21 21 H 0.000000 Stoichiometry C10H10O Framework group C1[X(C10H10O)] Deg. of freedom 57 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 -3.861155 -0.086154 0.620836 2 6 0 -2.481838 -0.267888 0.019020 3 6 0 -1.816331 0.992609 -0.386012 4 6 0 -0.497493 1.303849 -0.461610 5 6 0 0.733610 0.542123 -0.220374 6 6 0 1.858220 1.289567 0.184380 7 6 0 3.078544 0.670383 0.440440 8 6 0 3.209612 -0.709367 0.265106 9 6 0 2.109409 -1.455846 -0.161613 10 6 0 0.880473 -0.844016 -0.409479 11 1 0 0.032212 -1.428424 -0.740971 12 1 0 2.208786 -2.527929 -0.315094 13 1 0 4.162858 -1.197077 0.455174 14 1 0 3.930154 1.264880 0.762850 15 1 0 1.763030 2.366572 0.314810 16 1 0 -0.302108 2.352307 -0.696812 17 1 0 -2.504457 1.819912 -0.557524 18 8 0 -1.995453 -1.394395 -0.108333 19 1 0 -4.260405 -1.060862 0.903270 20 1 0 -3.813347 0.564695 1.499887 21 1 0 -4.531400 0.389527 -0.103095 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7788699 0.6094690 0.5215867 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.54895 -11.33626 -11.27040 -11.24636 -11.24202 Alpha occ. eigenvalues -- -11.24152 -11.23987 -11.23553 -11.23284 -11.23188 Alpha occ. eigenvalues -- -11.23005 -1.36918 -1.15384 -1.08234 -1.02688 Alpha occ. eigenvalues -- -1.01042 -0.98336 -0.87220 -0.82273 -0.80204 Alpha occ. eigenvalues -- -0.72192 -0.69257 -0.66163 -0.64234 -0.62385 Alpha occ. eigenvalues -- -0.60518 -0.59990 -0.58298 -0.57812 -0.55460 Alpha occ. eigenvalues -- -0.53833 -0.50817 -0.49744 -0.48924 -0.48366 Alpha occ. eigenvalues -- -0.40927 -0.40125 -0.33052 -0.30982 Alpha virt. eigenvalues -- 0.07555 0.14594 0.16084 0.22852 0.24228 Alpha virt. eigenvalues -- 0.24790 0.26296 0.29957 0.30548 0.31567 Alpha virt. eigenvalues -- 0.32533 0.33908 0.35650 0.37131 0.38664 Alpha virt. eigenvalues -- 0.39012 0.43689 0.47289 0.48328 0.49443 Alpha virt. eigenvalues -- 0.50785 0.54599 0.57887 0.62320 0.66598 Alpha virt. eigenvalues -- 0.72385 0.74223 0.74844 0.75811 0.76485 Alpha virt. eigenvalues -- 0.77563 0.78996 0.79686 0.81833 0.82936 Alpha virt. eigenvalues -- 0.83235 0.83907 0.84198 0.84283 0.85701 Alpha virt. eigenvalues -- 0.87542 0.89045 0.91814 0.92809 0.94974 Alpha virt. eigenvalues -- 0.96776 0.99604 1.01232 1.07875 1.09589 Alpha virt. eigenvalues -- 1.10646 1.11264 1.11357 1.12584 1.13752 Alpha virt. eigenvalues -- 1.15899 1.16791 1.18492 1.19710 1.20305 Alpha virt. eigenvalues -- 1.21240 1.21981 1.23647 1.24655 1.26876 Alpha virt. eigenvalues -- 1.29331 1.30690 1.35016 1.37656 1.39790 Alpha virt. eigenvalues -- 1.43421 1.44898 1.49037 1.50790 1.57262 Alpha virt. eigenvalues -- 1.58312 1.64101 1.67711 1.68347 1.70751 Alpha virt. eigenvalues -- 1.71196 1.75068 1.75775 1.77263 1.79541 Alpha virt. eigenvalues -- 1.81010 1.84593 1.95081 1.99585 2.06382 Alpha virt. eigenvalues -- 2.08835 2.10638 2.12010 2.15844 2.17956 Alpha virt. eigenvalues -- 2.18918 2.21464 2.23140 2.26300 2.28326 Alpha virt. eigenvalues -- 2.29189 2.32014 2.34143 2.37687 2.41679 Alpha virt. eigenvalues -- 2.44163 2.46270 2.46694 2.47931 2.50870 Alpha virt. eigenvalues -- 2.54249 2.60136 2.61497 2.63078 2.63957 Alpha virt. eigenvalues -- 2.69561 2.71846 2.74783 2.86126 2.88365 Alpha virt. eigenvalues -- 2.88982 2.92032 2.98070 3.01413 3.04147 Alpha virt. eigenvalues -- 3.08400 3.10072 3.10630 3.12599 3.26175 Alpha virt. eigenvalues -- 3.26998 3.35193 3.43199 3.61106 3.79644 Alpha virt. eigenvalues -- 4.40426 4.50642 4.52446 4.54286 4.59421 Alpha virt. eigenvalues -- 4.62213 4.70838 4.75577 4.83709 4.96912 Alpha virt. eigenvalues -- 5.15443 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.277327 0.352447 -0.118800 0.002362 -0.000086 0.000000 2 C 0.352447 4.367016 0.342191 -0.032793 -0.000986 0.000046 3 C -0.118800 0.342191 5.259991 0.604998 -0.041835 0.002049 4 C 0.002362 -0.032793 0.604998 4.876111 0.391021 -0.044341 5 C -0.000086 -0.000986 -0.041835 0.391021 4.772337 0.538918 6 C 0.000000 0.000046 0.002049 -0.044341 0.538918 4.939330 7 C 0.000000 0.000002 -0.000137 0.003291 -0.040399 0.548271 8 C 0.000000 -0.000002 0.000020 0.000055 -0.025942 -0.046569 9 C 0.000002 -0.000047 -0.000093 0.003989 -0.042812 -0.036779 10 C -0.000027 0.001483 -0.005098 -0.037402 0.564573 -0.039972 11 H 0.000272 -0.002757 0.000392 -0.001563 -0.022629 0.002656 12 H 0.000000 0.000002 0.000001 -0.000106 0.001723 0.000324 13 H 0.000000 0.000000 0.000000 0.000003 0.000199 0.002498 14 H 0.000000 0.000000 0.000001 -0.000105 0.001821 -0.029386 15 H 0.000000 0.000005 0.000230 -0.000979 -0.038025 0.379697 16 H -0.000127 0.002089 -0.039345 0.391651 -0.044240 -0.001756 17 H 0.002218 -0.033295 0.378464 -0.029627 0.001978 -0.000105 18 O -0.068819 0.555895 -0.078932 0.000631 -0.001552 0.000033 19 H 0.382599 -0.034830 0.005335 -0.000028 0.000001 0.000000 20 H 0.373903 -0.029360 0.002383 -0.000505 0.000018 0.000000 21 H 0.374499 -0.031057 0.002393 0.000100 -0.000003 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000002 -0.000027 0.000272 0.000000 2 C 0.000002 -0.000002 -0.000047 0.001483 -0.002757 0.000002 3 C -0.000137 0.000020 -0.000093 -0.005098 0.000392 0.000001 4 C 0.003291 0.000055 0.003989 -0.037402 -0.001563 -0.000106 5 C -0.040399 -0.025942 -0.042812 0.564573 -0.022629 0.001723 6 C 0.548271 -0.046569 -0.036779 -0.039972 0.002656 0.000324 7 C 4.900599 0.547256 -0.042737 -0.034371 -0.000014 0.002368 8 C 0.547256 4.887476 0.545158 -0.044379 0.002068 -0.030832 9 C -0.042737 0.545158 4.930618 0.526764 -0.025443 0.382027 10 C -0.034371 -0.044379 0.526764 4.938036 0.363225 -0.027213 11 H -0.000014 0.002068 -0.025443 0.363225 0.383294 -0.000912 12 H 0.002368 -0.030832 0.382027 -0.027213 -0.000912 0.467496 13 H -0.030116 0.381299 -0.029277 0.002267 -0.000078 -0.001370 14 H 0.381890 -0.029264 0.002381 0.000186 0.000008 -0.000105 15 H -0.027653 0.002418 0.000086 0.002651 -0.000089 0.000010 16 H 0.000244 0.000002 -0.000091 0.002168 -0.000049 0.000002 17 H 0.000002 0.000000 0.000002 0.000035 -0.000027 0.000000 18 O -0.000002 0.000000 0.000438 -0.015054 0.015974 -0.000013 19 H 0.000000 0.000000 0.000000 -0.000001 -0.000004 0.000000 20 H 0.000000 0.000000 0.000000 -0.000001 -0.000003 0.000000 21 H 0.000000 0.000000 0.000000 0.000001 -0.000009 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 -0.000127 0.002218 -0.068819 2 C 0.000000 0.000000 0.000005 0.002089 -0.033295 0.555895 3 C 0.000000 0.000001 0.000230 -0.039345 0.378464 -0.078932 4 C 0.000003 -0.000105 -0.000979 0.391651 -0.029627 0.000631 5 C 0.000199 0.001821 -0.038025 -0.044240 0.001978 -0.001552 6 C 0.002498 -0.029386 0.379697 -0.001756 -0.000105 0.000033 7 C -0.030116 0.381890 -0.027653 0.000244 0.000002 -0.000002 8 C 0.381299 -0.029264 0.002418 0.000002 0.000000 0.000000 9 C -0.029277 0.002381 0.000086 -0.000091 0.000002 0.000438 10 C 0.002267 0.000186 0.002651 0.002168 0.000035 -0.015054 11 H -0.000078 0.000008 -0.000089 -0.000049 -0.000027 0.015974 12 H -0.001370 -0.000105 0.000010 0.000002 0.000000 -0.000013 13 H 0.470240 -0.001349 -0.000104 0.000000 0.000000 0.000000 14 H -0.001349 0.472862 -0.001540 -0.000008 0.000000 0.000000 15 H -0.000104 -0.001540 0.477034 0.003364 -0.000018 0.000000 16 H 0.000000 -0.000008 0.003364 0.487522 -0.004342 -0.000025 17 H 0.000000 0.000000 -0.000018 -0.004342 0.489331 0.002233 18 O 0.000000 0.000000 0.000000 -0.000025 0.002233 8.154450 19 H 0.000000 0.000000 0.000000 0.000002 -0.000033 0.003876 20 H 0.000000 0.000000 0.000000 -0.000006 -0.000051 0.001298 21 H 0.000000 0.000000 0.000000 0.000000 -0.000161 0.001038 19 20 21 1 C 0.382599 0.373903 0.374499 2 C -0.034830 -0.029360 -0.031057 3 C 0.005335 0.002383 0.002393 4 C -0.000028 -0.000505 0.000100 5 C 0.000001 0.000018 -0.000003 6 C 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 10 C -0.000001 -0.000001 0.000001 11 H -0.000004 -0.000003 -0.000009 12 H 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 16 H 0.000002 -0.000006 0.000000 17 H -0.000033 -0.000051 -0.000161 18 O 0.003876 0.001298 0.001038 19 H 0.470489 -0.018245 -0.019051 20 H -0.018245 0.505539 -0.025337 21 H -0.019051 -0.025337 0.513217 Mulliken charges: 1 1 C -0.577770 2 C 0.543951 3 C -0.314208 4 C -0.126764 5 C -0.014080 6 C -0.214913 7 C -0.208493 8 C -0.188765 9 C -0.214186 10 C -0.197870 11 H 0.285689 12 H 0.206599 13 H 0.205787 14 H 0.202608 15 H 0.202914 16 H 0.202945 17 H 0.193397 18 O -0.571469 19 H 0.209891 20 H 0.190367 21 H 0.184368 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006856 2 C 0.543951 3 C -0.120810 4 C 0.076182 5 C -0.014080 6 C -0.011999 7 C -0.005885 8 C 0.017022 9 C -0.007588 10 C 0.087820 18 O -0.571469 Electronic spatial extent (au): = 2140.6532 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1590 Y= 2.7054 Z= 0.3721 Tot= 2.7355 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.3099 YY= -62.3843 ZZ= -68.0213 XY= -5.5994 XZ= 0.6447 YZ= 0.1717 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.9286 YY= -1.1458 ZZ= -6.7828 XY= -5.5994 XZ= 0.6447 YZ= 0.1717 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.0842 YYY= 4.2260 ZZZ= 1.7490 XYY= 11.4975 XXY= 5.2021 XXZ= 12.1143 XZZ= -10.9655 YZZ= -2.3246 YYZ= -2.0263 XYZ= 3.8443 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2054.5356 YYYY= -475.2636 ZZZZ= -138.1273 XXXY= -18.8550 XXXZ= 32.0496 YYYX= -9.7254 YYYZ= 1.0523 ZZZX= -6.6837 ZZZY= 2.6726 XXYY= -449.5016 XXZZ= -414.9511 YYZZ= -109.7975 XXYZ= -0.7152 YYXZ= 2.8882 ZZXY= 6.1652 N-N= 5.389545586675D+02 E-N=-2.150083509422D+03 KE= 4.582985823669D+02 B after Tr= 0.000266 0.218663 0.008478 Rot= 0.999962 -0.007486 0.000196 0.004374 Ang= -0.99 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,7,B7,6,A6,5,D5,0 C,8,B8,7,A7,6,D6,0 C,5,B9,6,A8,7,D7,0 H,10,B10,5,A9,6,D8,0 H,9,B11,10,A10,5,D9,0 H,8,B12,7,A11,6,D10,0 H,7,B13,8,A12,9,D11,0 H,6,B14,7,A13,8,D12,0 H,4,B15,5,A14,6,D13,0 H,3,B16,4,A15,5,D14,0 O,2,B17,3,A16,4,D15,0 H,1,B18,2,A17,3,D16,0 H,1,B19,2,A18,3,D17,0 H,1,B20,2,A19,3,D18,0 Variables: B1=1.51582445 B2=1.48182426 B3=1.35717291 B4=1.46766348 B5=1.40969664 B6=1.39217343 B7=1.39700728 B8=1.39634053 B9=1.40666676 B10=1.08211209 B11=1.08756355 B12=1.08750377 B13=1.08748082 B14=1.08904249 B15=1.09213546 B16=1.08966232 B17=1.2336151 B18=1.09051563 B19=1.09481591 B20=1.09525215 A1=114.53216855 A2=130.29547805 A3=133.38882881 A4=116.17985153 A5=121.08317515 A6=119.89559883 A7=119.50007206 A8=118.54095038 A9=119.44066044 A10=119.19375435 A11=120.21388651 A12=120.24242047 A13=119.6324363 A14=112.55570066 A15=115.51736178 A16=124.85416095 A17=109.19641357 A18=110.50660718 A19=110.27312288 D1=151.59628128 D2=1.94031072 D3=-152.36502965 D4=-179.98062226 D5=1.57008503 D6=-0.25336965 D7=-2.30657625 D8=-178.67007297 D9=-179.81793576 D10=179.45941623 D11=-179.39282775 D12=-179.51196571 D13=23.65533721 D14=175.39722627 D15=-28.6867488 D16=-178.94369756 D17=-58.01947414 D18=60.58351884 1\1\GINC-COMPUTE-0-1\FOpt\RMP2-FC\6-31G(d)\C10H10O1\ZDANOVSKAIA\16-Jan -2018\0\\#N MP2/6-31G(d) OPT FREQ Geom=Connectivity\\cis Benzylideneac etone\\0,1\C,0.0393826149,0.33625679,0.1526849563\C,0.0128580095,-0.14 22350587,1.5907620646\C,1.3441066245,-0.4627712799,2.1571866458\C,1.78 75512302,-0.4137451051,3.4389321793\C,1.1464182066,-0.0766219426,4.715 3852796\C,1.9912453468,0.4411849369,5.7180755376\C,1.4904066251,0.7946 919106,6.9680116392\C,0.1359473983,0.6068055109,7.2539631053\C,-0.7048 837694,0.0693389804,6.277285292\C,-0.21244324,-0.2769161875,5.01884724 53\H,-0.8694820368,-0.6939458462,4.2669477417\H,-1.7570934166,-0.09404 41214,6.4985437492\H,-0.2590255791,0.8729607357,8.2316247003\H,2.15806 21612,1.2031624831,7.7229966735\H,3.049395847,0.5820813645,5.502485024 7\H,2.8562937062,-0.6113161272,3.5462405307\H,2.1028417319,-0.68042413 06,1.4059794548\O,-1.055509745,-0.2457737398,2.1987721811\H,-0.9776672 348,0.5638606725,-0.1682985586\H,0.667608279,1.2277315613,0.0566270937 \H,0.4651940114,-0.436267651,-0.4965206478\\Version=EM64L-G09RevD.01\S tate=1-A\HF=-459.3473894\MP2=-460.7902382\RMSD=9.340e-09\RMSF=5.649e-0 6\Dipole=0.848115,0.1396839,-0.2263256\PG=C01 [X(C10H10O1)]\\@ LOGIC IS A SYSTEMATIC METHOD OF COMING TO THE WRONG CONCLUSION WITH CONFIDENCE. Job cpu time: 0 days 1 hours 46 minutes 35.9 seconds. File lengths (MBytes): RWF= 2218 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 16 14:42:26 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMP2(FC)/6-31G(d) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=3,8=1,10=2,19=11,30=-1/1; 9/15=3,16=-3/6; 11/6=1,8=1,15=11,17=12,24=-1,27=1,28=-2,29=300,32=6,42=3/1,2,10; 10/6=2,21=1/2; 8/6=4,8=1,10=2,19=11,30=-1/11,4; 10/5=1,20=4/2; 11/12=2,14=11,16=1,17=2,28=-2,42=3/2,10,12; 6/7=2,8=2,9=2,10=2/1; 7/8=1,10=1,12=2,25=1,44=2/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/200528/Gau-16405.chk" ---------------------- cis Benzylideneacetone ---------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0400912183,0.4011228622,0.1509894164 C,0,0.0135666129,-0.0773689866,1.5890665247 C,0,1.3448152279,-0.3979052077,2.1554911059 C,0,1.7882598336,-0.3488790329,3.4372366394 C,0,1.1471268101,-0.0117558704,4.7136897397 C,0,1.9919539502,0.5060510091,5.7163799977 C,0,1.4911152286,0.8595579828,6.9663160992 C,0,0.1366560017,0.6716715831,7.2522675654 C,0,-0.704175166,0.1342050526,6.2755897521 C,0,-0.2117346366,-0.2120501154,5.0171517054 H,0,-0.8687734334,-0.6290797741,4.2652522018 H,0,-1.7563848132,-0.0291780492,6.4968482093 H,0,-0.2583169756,0.9378268079,8.2299291604 H,0,2.1587707647,1.2680285553,7.7213011336 H,0,3.0501044504,0.6469474367,5.5007894847 H,0,2.8570023096,-0.546450055,3.5445449907 H,0,2.1035503354,-0.6155580584,1.4042839149 O,0,-1.0548011415,-0.1809076676,2.1970766412 H,0,-0.9769586314,0.6287267447,-0.1699940985 H,0,0.6683168824,1.2925976335,0.0549315538 H,0,0.4659026148,-0.3714015789,-0.4982161878 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5158 calculate D2E/DX2 analytically ! ! R2 R(1,19) 1.0905 calculate D2E/DX2 analytically ! ! R3 R(1,20) 1.0948 calculate D2E/DX2 analytically ! ! R4 R(1,21) 1.0953 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4818 calculate D2E/DX2 analytically ! ! R6 R(2,18) 1.2336 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3572 calculate D2E/DX2 analytically ! ! R8 R(3,17) 1.0897 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4677 calculate D2E/DX2 analytically ! ! R10 R(4,16) 1.0921 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.4097 calculate D2E/DX2 analytically ! ! R12 R(5,10) 1.4067 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3922 calculate D2E/DX2 analytically ! ! R14 R(6,15) 1.089 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.397 calculate D2E/DX2 analytically ! ! R16 R(7,14) 1.0875 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.3963 calculate D2E/DX2 analytically ! ! R18 R(8,13) 1.0875 calculate D2E/DX2 analytically ! ! R19 R(9,10) 1.395 calculate D2E/DX2 analytically ! ! R20 R(9,12) 1.0876 calculate D2E/DX2 analytically ! ! R21 R(10,11) 1.0821 calculate D2E/DX2 analytically ! ! A1 A(2,1,19) 109.1964 calculate D2E/DX2 analytically ! ! A2 A(2,1,20) 110.5066 calculate D2E/DX2 analytically ! ! A3 A(2,1,21) 110.2731 calculate D2E/DX2 analytically ! ! A4 A(19,1,20) 109.8396 calculate D2E/DX2 analytically ! ! A5 A(19,1,21) 109.5927 calculate D2E/DX2 analytically ! ! A6 A(20,1,21) 107.412 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 114.5322 calculate D2E/DX2 analytically ! ! A8 A(1,2,18) 120.6131 calculate D2E/DX2 analytically ! ! A9 A(3,2,18) 124.8542 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 130.2955 calculate D2E/DX2 analytically ! ! A11 A(2,3,17) 113.9059 calculate D2E/DX2 analytically ! ! A12 A(4,3,17) 115.5174 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 133.3888 calculate D2E/DX2 analytically ! ! A14 A(3,4,16) 113.954 calculate D2E/DX2 analytically ! ! A15 A(5,4,16) 112.5557 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 116.1799 calculate D2E/DX2 analytically ! ! A17 A(4,5,10) 125.2336 calculate D2E/DX2 analytically ! ! A18 A(6,5,10) 118.541 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 121.0832 calculate D2E/DX2 analytically ! ! A20 A(5,6,15) 119.2757 calculate D2E/DX2 analytically ! ! A21 A(7,6,15) 119.6324 calculate D2E/DX2 analytically ! ! A22 A(6,7,8) 119.8956 calculate D2E/DX2 analytically ! ! A23 A(6,7,14) 119.8564 calculate D2E/DX2 analytically ! ! A24 A(8,7,14) 120.2424 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 119.5001 calculate D2E/DX2 analytically ! ! A26 A(7,8,13) 120.2139 calculate D2E/DX2 analytically ! ! A27 A(9,8,13) 120.2854 calculate D2E/DX2 analytically ! ! A28 A(8,9,10) 120.9273 calculate D2E/DX2 analytically ! ! A29 A(8,9,12) 119.8755 calculate D2E/DX2 analytically ! ! A30 A(10,9,12) 119.1938 calculate D2E/DX2 analytically ! ! A31 A(5,10,9) 120.0181 calculate D2E/DX2 analytically ! ! A32 A(5,10,11) 119.4407 calculate D2E/DX2 analytically ! ! A33 A(9,10,11) 120.5399 calculate D2E/DX2 analytically ! ! D1 D(19,1,2,3) -178.9437 calculate D2E/DX2 analytically ! ! D2 D(19,1,2,18) 1.3262 calculate D2E/DX2 analytically ! ! D3 D(20,1,2,3) -58.0195 calculate D2E/DX2 analytically ! ! D4 D(20,1,2,18) 122.2504 calculate D2E/DX2 analytically ! ! D5 D(21,1,2,3) 60.5835 calculate D2E/DX2 analytically ! ! D6 D(21,1,2,18) -119.1466 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 151.5963 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,17) -21.9451 calculate D2E/DX2 analytically ! ! D9 D(18,2,3,4) -28.6867 calculate D2E/DX2 analytically ! ! D10 D(18,2,3,17) 157.7718 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) 1.9403 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,16) -174.038 calculate D2E/DX2 analytically ! ! D13 D(17,3,4,5) 175.3972 calculate D2E/DX2 analytically ! ! D14 D(17,3,4,16) -0.5811 calculate D2E/DX2 analytically ! ! D15 D(3,4,5,6) -152.365 calculate D2E/DX2 analytically ! ! D16 D(3,4,5,10) 30.1366 calculate D2E/DX2 analytically ! ! D17 D(16,4,5,6) 23.6553 calculate D2E/DX2 analytically ! ! D18 D(16,4,5,10) -153.843 calculate D2E/DX2 analytically ! ! D19 D(4,5,6,7) -179.9806 calculate D2E/DX2 analytically ! ! D20 D(4,5,6,15) 1.0976 calculate D2E/DX2 analytically ! ! D21 D(10,5,6,7) -2.3066 calculate D2E/DX2 analytically ! ! D22 D(10,5,6,15) 178.7717 calculate D2E/DX2 analytically ! ! D23 D(4,5,10,9) 179.1955 calculate D2E/DX2 analytically ! ! D24 D(4,5,10,11) -1.2257 calculate D2E/DX2 analytically ! ! D25 D(6,5,10,9) 1.7512 calculate D2E/DX2 analytically ! ! D26 D(6,5,10,11) -178.6701 calculate D2E/DX2 analytically ! ! D27 D(5,6,7,8) 1.5701 calculate D2E/DX2 analytically ! ! D28 D(5,6,7,14) -179.2871 calculate D2E/DX2 analytically ! ! D29 D(15,6,7,8) -179.512 calculate D2E/DX2 analytically ! ! D30 D(15,6,7,14) -0.3692 calculate D2E/DX2 analytically ! ! D31 D(6,7,8,9) -0.2534 calculate D2E/DX2 analytically ! ! D32 D(6,7,8,13) 179.4594 calculate D2E/DX2 analytically ! ! D33 D(14,7,8,9) -179.3928 calculate D2E/DX2 analytically ! ! D34 D(14,7,8,13) 0.32 calculate D2E/DX2 analytically ! ! D35 D(7,8,9,10) -0.2807 calculate D2E/DX2 analytically ! ! D36 D(7,8,9,12) 179.0432 calculate D2E/DX2 analytically ! ! D37 D(13,8,9,10) -179.9933 calculate D2E/DX2 analytically ! ! D38 D(13,8,9,12) -0.6694 calculate D2E/DX2 analytically ! ! D39 D(8,9,10,5) -0.4895 calculate D2E/DX2 analytically ! ! D40 D(8,9,10,11) 179.9364 calculate D2E/DX2 analytically ! ! D41 D(12,9,10,5) -179.8179 calculate D2E/DX2 analytically ! ! D42 D(12,9,10,11) 0.608 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.040091 0.401123 0.150989 2 6 0 0.013567 -0.077369 1.589067 3 6 0 1.344815 -0.397905 2.155491 4 6 0 1.788260 -0.348879 3.437237 5 6 0 1.147127 -0.011756 4.713690 6 6 0 1.991954 0.506051 5.716380 7 6 0 1.491115 0.859558 6.966316 8 6 0 0.136656 0.671672 7.252268 9 6 0 -0.704175 0.134205 6.275590 10 6 0 -0.211735 -0.212050 5.017152 11 1 0 -0.868773 -0.629080 4.265252 12 1 0 -1.756385 -0.029178 6.496848 13 1 0 -0.258317 0.937827 8.229929 14 1 0 2.158771 1.268029 7.721301 15 1 0 3.050104 0.646947 5.500789 16 1 0 2.857002 -0.546450 3.544545 17 1 0 2.103550 -0.615558 1.404284 18 8 0 -1.054801 -0.180908 2.197077 19 1 0 -0.976959 0.628727 -0.169994 20 1 0 0.668317 1.292598 0.054932 21 1 0 0.465903 -0.371402 -0.498216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515824 0.000000 3 C 2.521662 1.481824 0.000000 4 C 3.797106 2.576623 1.357173 0.000000 5 C 4.713198 3.324535 2.594720 1.467663 0.000000 6 C 5.898674 4.614013 3.730396 2.442722 1.409697 7 C 6.983145 5.654714 4.974601 3.742060 2.439640 8 C 7.107086 5.713848 5.346099 4.280628 2.816470 9 C 6.175428 4.745884 4.632139 3.808130 2.426552 10 C 4.911103 3.438120 3.262896 2.552417 1.406667 11 H 4.337570 2.871390 3.066677 2.797132 2.155467 12 H 6.609267 5.217410 5.347970 4.693393 3.407395 13 H 8.102245 6.723511 6.422851 5.367866 3.903962 14 H 7.908853 6.634478 5.866524 4.594004 3.421549 15 H 6.143368 5.004675 3.897531 2.615755 2.162115 16 H 4.510998 3.482680 2.058700 1.092135 2.139269 17 H 2.619590 2.166062 1.089662 2.074469 3.497355 18 O 2.392493 1.233615 2.409767 3.106317 3.348200 19 H 1.090516 2.138693 3.442744 4.649114 5.363984 20 H 1.094816 2.158489 2.779892 3.922844 4.861546 21 H 1.095252 2.155879 2.795595 4.151738 5.268527 6 7 8 9 10 6 C 0.000000 7 C 1.392173 0.000000 8 C 2.414231 1.397007 0.000000 9 C 2.778506 2.412994 1.396341 0.000000 10 C 2.420916 2.801300 2.428597 1.395011 0.000000 11 H 3.402654 3.883409 3.409561 2.156653 1.082112 12 H 3.865960 3.399486 2.155331 1.087564 2.146832 13 H 3.401188 2.159481 1.087504 2.159639 3.412671 14 H 2.151313 1.087481 2.159764 3.401778 3.888747 15 H 1.089042 2.150214 3.399481 3.867536 3.407547 16 H 2.563773 3.943479 4.757238 4.539150 3.420167 17 H 4.456976 5.786817 6.302741 5.672309 4.310009 18 O 4.705329 5.505443 5.263214 4.105667 2.943562 19 H 6.593853 7.554574 7.505461 6.470279 5.310269 20 H 5.867084 6.973647 7.243608 6.474735 5.259476 21 H 6.459099 7.634498 7.827286 6.892689 5.559125 11 12 13 14 15 11 H 0.000000 12 H 2.475431 0.000000 13 H 4.306567 2.486539 0.000000 14 H 4.970847 4.302380 2.491997 0.000000 15 H 4.302604 4.954959 4.298659 2.472021 0.000000 16 H 3.795741 5.501546 5.819031 4.607076 2.299647 17 H 4.125534 6.416943 7.387886 6.592090 4.389902 18 O 2.124339 4.359275 6.187185 6.553130 5.333865 19 H 4.611420 6.744415 8.436273 8.515518 6.955239 20 H 4.876709 7.008891 8.234992 7.809947 5.978892 21 H 4.953624 7.347558 8.855456 8.550672 6.610840 16 17 18 19 20 16 H 0.000000 17 H 2.270062 0.000000 18 O 4.153492 3.285213 0.000000 19 H 5.466086 3.676429 2.502917 0.000000 20 H 4.511080 2.742573 3.119157 1.788365 0.000000 21 H 4.700204 2.522104 3.100553 1.786011 1.765173 21 21 H 0.000000 Stoichiometry C10H10O Framework group C1[X(C10H10O)] Deg. of freedom 57 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 -3.861155 -0.086154 0.620836 2 6 0 -2.481838 -0.267888 0.019020 3 6 0 -1.816331 0.992609 -0.386012 4 6 0 -0.497493 1.303849 -0.461610 5 6 0 0.733610 0.542123 -0.220374 6 6 0 1.858220 1.289567 0.184380 7 6 0 3.078544 0.670383 0.440440 8 6 0 3.209612 -0.709367 0.265106 9 6 0 2.109409 -1.455846 -0.161613 10 6 0 0.880473 -0.844016 -0.409479 11 1 0 0.032212 -1.428424 -0.740971 12 1 0 2.208786 -2.527929 -0.315094 13 1 0 4.162858 -1.197077 0.455174 14 1 0 3.930154 1.264880 0.762850 15 1 0 1.763030 2.366572 0.314810 16 1 0 -0.302108 2.352307 -0.696812 17 1 0 -2.504457 1.819912 -0.557524 18 8 0 -1.995453 -1.394395 -0.108333 19 1 0 -4.260405 -1.060862 0.903270 20 1 0 -3.813347 0.564695 1.499887 21 1 0 -4.531400 0.389527 -0.103095 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7788699 0.6094690 0.5215867 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 348 primitive gaussians, 185 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 538.9545586675 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 185 RedAO= T EigKep= 4.63D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "/scratch/webmo-13362/200528/Gau-16405.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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(RHF) = -459.347389398 A.U. after 1 cycles NFock= 1 Conv=0.33D-08 -V/T= 2.0023 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 12 185 NBasis= 185 NAE= 39 NBE= 39 NFC= 11 NFV= 0 NROrb= 174 NOA= 28 NOB= 28 NVA= 146 NVB= 146 Disk-based method using ON**2 memory for 28 occupieds at a time. Permanent disk used for amplitudes= 40265121 words. Estimated scratch disk usage= 319863809 words. Actual scratch disk usage= 297470977 words. GetIJB would need an additional 128226108 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 12 to 39 NPSUse= 2 ParTrn=F ParDer=T DoDerP=T. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7003734302D-01 E2= -0.1913037298D+00 alpha-beta T2 = 0.3747028996D+00 E2= -0.1060241386D+01 beta-beta T2 = 0.7003734302D-01 E2= -0.1913037298D+00 ANorm= 0.1230763010D+01 E2 = -0.1442848846D+01 EUMP2 = -0.46079023824361D+03 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. G2DrvN: will do 11 centers at a time, making 2 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 66. 63 vectors produced by pass 0 Test12= 8.63D-15 1.52D-09 XBig12= 5.32D+01 4.94D+00. AX will form 63 AO Fock derivatives at one time. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. 63 vectors produced by pass 1 Test12= 8.63D-15 1.52D-09 XBig12= 2.51D+00 3.31D-01. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. 63 vectors produced by pass 2 Test12= 8.63D-15 1.52D-09 XBig12= 5.67D-02 3.23D-02. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. 63 vectors produced by pass 3 Test12= 8.63D-15 1.52D-09 XBig12= 5.51D-04 2.41D-03. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. 63 vectors produced by pass 4 Test12= 8.63D-15 1.52D-09 XBig12= 3.56D-06 2.24D-04. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. 63 vectors produced by pass 5 Test12= 8.63D-15 1.52D-09 XBig12= 2.03D-08 1.23D-05. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. 57 vectors produced by pass 6 Test12= 8.63D-15 1.52D-09 XBig12= 1.16D-10 8.67D-07. PrRfSu: requested number of processors reduced to: 11 ShMem 1 Linda. 4 vectors produced by pass 7 Test12= 8.63D-15 1.52D-09 XBig12= 6.63D-13 5.25D-08. 3 vectors produced by pass 8 Test12= 8.63D-15 1.52D-09 XBig12= 3.70D-15 4.27D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 442 with 66 vectors. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. MDV= 33554432. Form MO integral derivatives with frozen-active canonical formalism. Discarding MO integrals. Reordered first order wavefunction length = 64843272 In DefCFB: NBatch= 1 ICI= 39 ICA=146 LFMax= 17 Large arrays: LIAPS= 779508600 LIARS= 110605950 words. Semi-Direct transformation. ModeAB= 4 MOrb= 39 LenV= 32652793 LASXX= 105030276 LTotXX= 105030276 LenRXX= 211974126 LTotAB= 106943850 MaxLAS= 112633365 LenRXY= 0 NonZer= 317004402 LenScr= 480983040 LnRSAI= 112633365 LnScr1= 172004352 LExtra= 0 Total= 977594883 MaxDsk= -1 SrtSym= T ITran= 4 GetIJB would need an additional 6428414 words of memory to use all 12 processors. JobTyp=0 Pass 1: I= 1 to 39. SymMOI: orbitals are not symmetric. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7003734302D-01 E2= -0.1913037298D+00 alpha-beta T2 = 0.3747028996D+00 E2= -0.1060241386D+01 beta-beta T2 = 0.7003734302D-01 E2= -0.1913037298D+00 ANorm= 0.1740561740D+01 E2 = -0.1442848846D+01 EUMP2 = -0.46079023824361D+03 IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.37D-03 Max=7.16D-02 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=1.47D-03 Max=3.03D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=5.68D-04 Max=1.04D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.79D-04 Max=8.80D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.29D-05 Max=1.71D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.42D-05 Max=1.03D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.37D-05 Max=4.47D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=5.00D-06 Max=2.01D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.95D-06 Max=4.47D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=6.33D-07 Max=1.93D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.91D-07 Max=4.16D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.34D-08 Max=1.01D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.50D-08 Max=1.56D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=5.34D-09 Max=1.24D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.72D-09 Max=3.41D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=6.36D-10 Max=1.27D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.00D-10 Max=2.69D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=5.88D-11 Max=1.05D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=1.99D-11 Max=5.93D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 18 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 2 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. Would need an additional 265692488 words for in-memory AO integral storage. DD1Dir will call FoFJK 60 times, MxPair= 26 NAB= 780 NAA= 0 NBB= 0 NumPrc= 11. FoFJK: IHMeth= 1 ICntrl= 200 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 990000000 NMat= 26 IRICut= 32 DoRegI=T DoRafI=T ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 200 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 26 NMatS0= 0 NMatT0= 13 NMatD0= 26 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff turned off since only 6.25% of shell-pairs survive. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. Discarding MO integrals. ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.54895 -11.33626 -11.27040 -11.24636 -11.24202 Alpha occ. eigenvalues -- -11.24152 -11.23987 -11.23553 -11.23284 -11.23188 Alpha occ. eigenvalues -- -11.23005 -1.36918 -1.15384 -1.08234 -1.02688 Alpha occ. eigenvalues -- -1.01042 -0.98336 -0.87220 -0.82273 -0.80204 Alpha occ. eigenvalues -- -0.72192 -0.69257 -0.66163 -0.64234 -0.62385 Alpha occ. eigenvalues -- -0.60518 -0.59990 -0.58298 -0.57812 -0.55460 Alpha occ. eigenvalues -- -0.53833 -0.50817 -0.49744 -0.48924 -0.48366 Alpha occ. eigenvalues -- -0.40927 -0.40125 -0.33052 -0.30982 Alpha virt. eigenvalues -- 0.07555 0.14594 0.16084 0.22852 0.24228 Alpha virt. eigenvalues -- 0.24790 0.26296 0.29957 0.30548 0.31567 Alpha virt. eigenvalues -- 0.32533 0.33908 0.35650 0.37131 0.38664 Alpha virt. eigenvalues -- 0.39012 0.43689 0.47289 0.48328 0.49443 Alpha virt. eigenvalues -- 0.50785 0.54599 0.57887 0.62320 0.66598 Alpha virt. eigenvalues -- 0.72385 0.74223 0.74844 0.75811 0.76485 Alpha virt. eigenvalues -- 0.77563 0.78996 0.79686 0.81833 0.82936 Alpha virt. eigenvalues -- 0.83235 0.83907 0.84198 0.84283 0.85701 Alpha virt. eigenvalues -- 0.87542 0.89045 0.91814 0.92809 0.94974 Alpha virt. eigenvalues -- 0.96776 0.99604 1.01232 1.07875 1.09589 Alpha virt. eigenvalues -- 1.10646 1.11264 1.11357 1.12584 1.13752 Alpha virt. eigenvalues -- 1.15899 1.16791 1.18492 1.19710 1.20305 Alpha virt. eigenvalues -- 1.21240 1.21981 1.23647 1.24655 1.26876 Alpha virt. eigenvalues -- 1.29331 1.30690 1.35016 1.37656 1.39790 Alpha virt. eigenvalues -- 1.43421 1.44898 1.49037 1.50790 1.57262 Alpha virt. eigenvalues -- 1.58312 1.64101 1.67711 1.68347 1.70751 Alpha virt. eigenvalues -- 1.71196 1.75068 1.75775 1.77263 1.79541 Alpha virt. eigenvalues -- 1.81010 1.84593 1.95081 1.99585 2.06382 Alpha virt. eigenvalues -- 2.08835 2.10638 2.12010 2.15844 2.17956 Alpha virt. eigenvalues -- 2.18918 2.21464 2.23140 2.26300 2.28326 Alpha virt. eigenvalues -- 2.29189 2.32014 2.34143 2.37687 2.41679 Alpha virt. eigenvalues -- 2.44163 2.46270 2.46694 2.47931 2.50870 Alpha virt. eigenvalues -- 2.54249 2.60136 2.61497 2.63078 2.63957 Alpha virt. eigenvalues -- 2.69561 2.71846 2.74783 2.86126 2.88365 Alpha virt. eigenvalues -- 2.88982 2.92032 2.98070 3.01413 3.04147 Alpha virt. eigenvalues -- 3.08400 3.10072 3.10630 3.12599 3.26175 Alpha virt. eigenvalues -- 3.26998 3.35193 3.43199 3.61106 3.79644 Alpha virt. eigenvalues -- 4.40426 4.50642 4.52446 4.54286 4.59421 Alpha virt. eigenvalues -- 4.62213 4.70838 4.75577 4.83709 4.96912 Alpha virt. eigenvalues -- 5.15443 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.277327 0.352447 -0.118800 0.002362 -0.000086 0.000000 2 C 0.352447 4.367017 0.342191 -0.032793 -0.000986 0.000046 3 C -0.118800 0.342191 5.259991 0.604998 -0.041835 0.002049 4 C 0.002362 -0.032793 0.604998 4.876111 0.391021 -0.044341 5 C -0.000086 -0.000986 -0.041835 0.391021 4.772337 0.538918 6 C 0.000000 0.000046 0.002049 -0.044341 0.538918 4.939330 7 C 0.000000 0.000002 -0.000137 0.003291 -0.040399 0.548271 8 C 0.000000 -0.000002 0.000020 0.000055 -0.025942 -0.046569 9 C 0.000002 -0.000047 -0.000093 0.003989 -0.042812 -0.036779 10 C -0.000027 0.001483 -0.005098 -0.037402 0.564573 -0.039972 11 H 0.000272 -0.002757 0.000392 -0.001563 -0.022629 0.002656 12 H 0.000000 0.000002 0.000001 -0.000106 0.001723 0.000324 13 H 0.000000 0.000000 0.000000 0.000003 0.000199 0.002498 14 H 0.000000 0.000000 0.000001 -0.000105 0.001821 -0.029386 15 H 0.000000 0.000005 0.000230 -0.000979 -0.038025 0.379697 16 H -0.000127 0.002089 -0.039345 0.391651 -0.044240 -0.001756 17 H 0.002218 -0.033295 0.378464 -0.029627 0.001978 -0.000105 18 O -0.068819 0.555895 -0.078932 0.000631 -0.001552 0.000033 19 H 0.382599 -0.034830 0.005335 -0.000028 0.000001 0.000000 20 H 0.373904 -0.029360 0.002383 -0.000505 0.000018 0.000000 21 H 0.374499 -0.031057 0.002393 0.000100 -0.000003 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000002 -0.000027 0.000272 0.000000 2 C 0.000002 -0.000002 -0.000047 0.001483 -0.002757 0.000002 3 C -0.000137 0.000020 -0.000093 -0.005098 0.000392 0.000001 4 C 0.003291 0.000055 0.003989 -0.037402 -0.001563 -0.000106 5 C -0.040399 -0.025942 -0.042812 0.564573 -0.022629 0.001723 6 C 0.548271 -0.046569 -0.036779 -0.039972 0.002656 0.000324 7 C 4.900598 0.547256 -0.042737 -0.034371 -0.000014 0.002368 8 C 0.547256 4.887476 0.545158 -0.044379 0.002068 -0.030832 9 C -0.042737 0.545158 4.930618 0.526764 -0.025443 0.382027 10 C -0.034371 -0.044379 0.526764 4.938036 0.363225 -0.027213 11 H -0.000014 0.002068 -0.025443 0.363225 0.383294 -0.000912 12 H 0.002368 -0.030832 0.382027 -0.027213 -0.000912 0.467496 13 H -0.030116 0.381299 -0.029277 0.002267 -0.000078 -0.001370 14 H 0.381890 -0.029264 0.002381 0.000186 0.000008 -0.000105 15 H -0.027653 0.002418 0.000086 0.002651 -0.000089 0.000010 16 H 0.000244 0.000002 -0.000091 0.002168 -0.000049 0.000002 17 H 0.000002 0.000000 0.000002 0.000035 -0.000027 0.000000 18 O -0.000002 0.000000 0.000438 -0.015054 0.015974 -0.000013 19 H 0.000000 0.000000 0.000000 -0.000001 -0.000004 0.000000 20 H 0.000000 0.000000 0.000000 -0.000001 -0.000003 0.000000 21 H 0.000000 0.000000 0.000000 0.000001 -0.000009 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 -0.000127 0.002218 -0.068819 2 C 0.000000 0.000000 0.000005 0.002089 -0.033295 0.555895 3 C 0.000000 0.000001 0.000230 -0.039345 0.378464 -0.078932 4 C 0.000003 -0.000105 -0.000979 0.391651 -0.029627 0.000631 5 C 0.000199 0.001821 -0.038025 -0.044240 0.001978 -0.001552 6 C 0.002498 -0.029386 0.379697 -0.001756 -0.000105 0.000033 7 C -0.030116 0.381890 -0.027653 0.000244 0.000002 -0.000002 8 C 0.381299 -0.029264 0.002418 0.000002 0.000000 0.000000 9 C -0.029277 0.002381 0.000086 -0.000091 0.000002 0.000438 10 C 0.002267 0.000186 0.002651 0.002168 0.000035 -0.015054 11 H -0.000078 0.000008 -0.000089 -0.000049 -0.000027 0.015974 12 H -0.001370 -0.000105 0.000010 0.000002 0.000000 -0.000013 13 H 0.470240 -0.001349 -0.000104 0.000000 0.000000 0.000000 14 H -0.001349 0.472862 -0.001540 -0.000008 0.000000 0.000000 15 H -0.000104 -0.001540 0.477034 0.003364 -0.000018 0.000000 16 H 0.000000 -0.000008 0.003364 0.487522 -0.004342 -0.000025 17 H 0.000000 0.000000 -0.000018 -0.004342 0.489331 0.002233 18 O 0.000000 0.000000 0.000000 -0.000025 0.002233 8.154450 19 H 0.000000 0.000000 0.000000 0.000002 -0.000033 0.003876 20 H 0.000000 0.000000 0.000000 -0.000006 -0.000051 0.001298 21 H 0.000000 0.000000 0.000000 0.000000 -0.000161 0.001038 19 20 21 1 C 0.382599 0.373904 0.374499 2 C -0.034830 -0.029360 -0.031057 3 C 0.005335 0.002383 0.002393 4 C -0.000028 -0.000505 0.000100 5 C 0.000001 0.000018 -0.000003 6 C 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 10 C -0.000001 -0.000001 0.000001 11 H -0.000004 -0.000003 -0.000009 12 H 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 16 H 0.000002 -0.000006 0.000000 17 H -0.000033 -0.000051 -0.000161 18 O 0.003876 0.001298 0.001038 19 H 0.470489 -0.018245 -0.019051 20 H -0.018245 0.505539 -0.025337 21 H -0.019051 -0.025337 0.513217 Mulliken charges: 1 1 C -0.577770 2 C 0.543951 3 C -0.314208 4 C -0.126764 5 C -0.014080 6 C -0.214913 7 C -0.208492 8 C -0.188764 9 C -0.214186 10 C -0.197870 11 H 0.285690 12 H 0.206599 13 H 0.205787 14 H 0.202608 15 H 0.202914 16 H 0.202945 17 H 0.193397 18 O -0.571469 19 H 0.209891 20 H 0.190367 21 H 0.184368 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006856 2 C 0.543951 3 C -0.120810 4 C 0.076182 5 C -0.014080 6 C -0.011999 7 C -0.005885 8 C 0.017022 9 C -0.007588 10 C 0.087820 18 O -0.571469 APT charges: 1 1 C -0.136786 2 C 0.787817 3 C -0.351505 4 C 0.238178 5 C -0.067435 6 C -0.030050 7 C -0.033237 8 C -0.037567 9 C -0.024693 10 C -0.097438 11 H 0.121024 12 H 0.028420 13 H 0.031562 14 H 0.025164 15 H 0.034368 16 H 0.003762 17 H 0.010391 18 O -0.553366 19 H 0.016139 20 H 0.019091 21 H 0.016161 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.085395 2 C 0.787817 3 C -0.341114 4 C 0.241940 5 C -0.067435 6 C 0.004318 7 C -0.008073 8 C -0.006005 9 C 0.003727 10 C 0.023587 18 O -0.553366 Electronic spatial extent (au): = 2140.6532 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1590 Y= 2.7054 Z= 0.3721 Tot= 2.7355 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.3099 YY= -62.3843 ZZ= -68.0213 XY= -5.5994 XZ= 0.6447 YZ= 0.1717 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.9286 YY= -1.1458 ZZ= -6.7828 XY= -5.5994 XZ= 0.6447 YZ= 0.1717 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.0842 YYY= 4.2260 ZZZ= 1.7490 XYY= 11.4975 XXY= 5.2021 XXZ= 12.1143 XZZ= -10.9655 YZZ= -2.3246 YYZ= -2.0263 XYZ= 3.8443 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2054.5355 YYYY= -475.2636 ZZZZ= -138.1273 XXXY= -18.8550 XXXZ= 32.0495 YYYX= -9.7254 YYYZ= 1.0523 ZZZX= -6.6837 ZZZY= 2.6726 XXYY= -449.5016 XXZZ= -414.9511 YYZZ= -109.7975 XXYZ= -0.7152 YYXZ= 2.8882 ZZXY= 6.1652 N-N= 5.389545586675D+02 E-N=-2.150083508771D+03 KE= 4.582985816373D+02 Exact polarizability: 156.779 -6.041 106.619 8.912 2.649 48.166 Approx polarizability: 123.489 -4.117 107.490 10.453 4.233 51.952 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. Full mass-weighted force constant matrix: Low frequencies --- -0.0008 -0.0005 -0.0003 0.4559 0.6000 1.0031 Low frequencies --- 22.9646 38.2789 128.6302 Diagonal vibrational polarizability: 20.3745486 3.0598861 84.5474537 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 -- 22.9646 38.2789 128.6302 Red. masses -- 3.7508 4.5558 1.0865 Frc consts -- 0.0012 0.0039 0.0106 IR Inten -- 0.1425 4.2796 0.4863 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.03 0.19 0.13 -0.01 0.24 0.01 -0.02 0.01 2 6 0.06 0.01 0.03 0.00 -0.01 -0.06 0.02 0.00 0.01 3 6 0.00 -0.01 -0.14 0.00 0.00 -0.01 0.00 0.01 0.02 4 6 -0.01 0.00 -0.18 0.00 0.00 -0.01 0.00 0.02 0.01 5 6 -0.02 0.00 -0.09 0.00 0.01 -0.01 0.00 0.02 0.00 6 6 -0.08 -0.02 0.09 0.02 0.03 -0.08 0.01 0.00 -0.01 7 6 -0.10 -0.03 0.19 0.01 0.03 -0.05 0.00 -0.01 -0.01 8 6 -0.07 -0.02 0.10 -0.01 0.01 0.07 -0.01 -0.01 0.01 9 6 -0.02 0.01 -0.09 -0.03 -0.01 0.16 -0.02 0.00 0.01 10 6 0.01 0.02 -0.18 -0.02 -0.01 0.11 -0.01 0.01 0.00 11 1 0.05 0.04 -0.33 -0.03 -0.02 0.15 -0.02 0.02 0.00 12 1 0.01 0.02 -0.17 -0.05 -0.02 0.25 -0.04 0.00 0.02 13 1 -0.09 -0.03 0.17 -0.02 0.01 0.10 -0.02 -0.03 0.01 14 1 -0.14 -0.05 0.34 0.03 0.05 -0.12 0.01 -0.02 -0.01 15 1 -0.10 -0.03 0.17 0.04 0.04 -0.17 0.03 0.01 -0.01 16 1 -0.01 -0.02 -0.27 0.00 0.01 0.01 -0.01 0.02 0.03 17 1 -0.03 -0.05 -0.21 0.00 0.01 0.04 -0.01 0.00 0.04 18 8 0.07 0.01 0.04 -0.11 -0.03 -0.35 0.00 0.00 -0.04 19 1 0.18 0.04 0.30 0.11 -0.03 0.15 0.24 0.02 0.49 20 1 0.25 0.08 0.15 0.37 -0.18 0.35 -0.13 0.44 -0.33 21 1 0.04 -0.02 0.25 0.02 0.17 0.47 -0.12 -0.55 -0.23 4 5 6 A A A Frequencies -- 133.7930 176.9249 208.0692 Red. masses -- 3.8245 4.5017 5.8270 Frc consts -- 0.0403 0.0830 0.1486 IR Inten -- 1.0428 1.1099 2.7606 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.17 0.05 -0.12 0.00 0.02 -0.04 0.14 -0.03 2 6 -0.08 0.00 -0.03 -0.08 0.08 0.08 -0.03 -0.15 0.05 3 6 -0.01 -0.07 -0.13 -0.02 0.08 0.22 0.08 -0.16 0.10 4 6 0.00 -0.10 0.00 0.00 -0.10 -0.04 0.04 0.02 0.03 5 6 -0.01 -0.07 0.13 0.02 -0.14 -0.17 0.12 0.14 -0.11 6 6 -0.05 -0.03 0.16 -0.06 -0.05 -0.11 0.14 0.10 -0.08 7 6 0.02 0.05 0.03 -0.04 0.06 0.07 0.06 0.00 0.07 8 6 0.13 0.09 -0.14 0.07 0.06 0.13 -0.04 -0.02 0.12 9 6 0.14 0.03 -0.08 0.18 -0.02 -0.01 -0.03 0.06 -0.05 10 6 0.07 -0.06 0.08 0.14 -0.13 -0.13 0.04 0.15 -0.16 11 1 0.07 -0.10 0.11 0.20 -0.21 -0.16 -0.01 0.21 -0.17 12 1 0.22 0.04 -0.16 0.28 -0.01 0.02 -0.08 0.05 -0.04 13 1 0.19 0.15 -0.29 0.08 0.13 0.27 -0.11 -0.10 0.28 14 1 -0.01 0.10 0.02 -0.13 0.14 0.16 0.08 -0.07 0.16 15 1 -0.12 -0.04 0.23 -0.15 -0.05 -0.15 0.19 0.10 -0.09 16 1 0.03 -0.12 -0.08 0.06 -0.11 -0.03 -0.13 0.07 0.10 17 1 0.03 -0.07 -0.27 0.05 0.18 0.39 0.04 -0.19 0.17 18 8 -0.18 -0.05 -0.02 -0.07 0.11 -0.07 -0.26 -0.25 0.04 19 1 -0.03 0.25 0.31 -0.06 -0.01 0.03 -0.26 0.23 0.00 20 1 0.08 0.38 -0.11 -0.23 0.05 -0.01 0.04 0.17 -0.06 21 1 -0.06 0.03 0.00 -0.12 -0.09 -0.05 0.10 0.24 -0.09 7 8 9 A A A Frequencies -- 321.0909 343.6357 398.8019 Red. masses -- 3.0784 3.9753 3.4254 Frc consts -- 0.1870 0.2766 0.3210 IR Inten -- 2.7761 0.5795 0.2537 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.17 -0.06 0.06 0.04 -0.08 -0.02 0.01 0.00 2 6 0.09 -0.05 -0.06 0.13 -0.03 0.15 -0.01 0.00 0.02 3 6 0.02 -0.02 0.03 0.12 0.00 0.22 0.00 -0.01 0.02 4 6 -0.01 0.01 0.19 0.07 0.00 -0.22 0.00 -0.01 -0.03 5 6 -0.07 -0.09 -0.01 0.00 0.00 -0.07 0.01 0.00 -0.01 6 6 -0.12 -0.03 -0.05 -0.09 0.01 0.10 -0.05 -0.03 0.22 7 6 -0.09 0.06 -0.05 -0.08 0.02 0.05 0.07 0.03 -0.21 8 6 -0.06 0.06 0.03 -0.04 0.05 -0.15 0.01 0.00 0.00 9 6 -0.01 -0.01 0.00 -0.07 0.00 0.04 -0.05 -0.03 0.22 10 6 -0.04 -0.09 -0.05 -0.09 -0.03 0.12 0.07 0.04 -0.23 11 1 0.00 -0.12 -0.08 -0.11 -0.02 0.17 0.13 0.07 -0.42 12 1 0.06 -0.01 0.03 -0.06 -0.01 0.07 -0.10 -0.07 0.42 13 1 -0.05 0.10 0.08 0.02 0.09 -0.32 0.01 0.00 0.00 14 1 -0.12 0.11 -0.08 -0.09 0.01 0.10 0.12 0.06 -0.39 15 1 -0.19 -0.03 -0.09 -0.14 0.00 0.16 -0.12 -0.06 0.44 16 1 0.03 0.06 0.49 0.06 -0.06 -0.49 -0.02 -0.01 -0.04 17 1 0.00 0.01 0.25 0.06 -0.05 0.21 0.00 -0.01 0.01 18 8 0.09 -0.06 0.00 -0.01 -0.07 -0.07 -0.01 0.00 -0.01 19 1 -0.06 0.29 0.06 -0.10 0.08 -0.19 -0.04 0.01 -0.01 20 1 0.30 0.26 -0.14 -0.10 0.04 -0.07 -0.04 0.01 0.01 21 1 0.23 0.24 -0.10 0.27 0.10 -0.24 0.00 0.02 -0.01 10 11 12 A A A Frequencies -- 455.3503 493.5257 507.7925 Red. masses -- 3.2888 3.9909 7.4787 Frc consts -- 0.4018 0.5727 1.1362 IR Inten -- 5.5259 14.5686 0.2507 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.01 0.05 -0.13 0.00 -0.01 -0.03 0.00 2 6 0.05 0.00 0.12 0.04 0.10 -0.05 0.03 0.05 0.08 3 6 0.02 -0.03 0.05 0.19 0.05 -0.08 0.10 -0.03 -0.02 4 6 0.01 -0.07 -0.05 0.20 0.03 0.05 0.10 -0.11 0.07 5 6 -0.05 -0.03 0.24 0.07 -0.08 -0.04 -0.02 -0.10 0.35 6 6 -0.01 0.02 0.01 -0.05 0.01 0.07 0.07 0.08 -0.28 7 6 0.03 0.04 -0.16 -0.01 0.10 -0.08 -0.09 0.04 0.26 8 6 -0.09 -0.02 0.21 -0.13 0.08 0.07 -0.05 0.11 -0.26 9 6 0.02 0.03 -0.17 -0.04 0.00 -0.08 -0.13 -0.05 0.22 10 6 -0.02 0.01 0.00 -0.08 -0.09 0.00 0.03 0.01 -0.29 11 1 0.03 0.07 -0.22 -0.11 -0.04 -0.03 -0.07 0.05 -0.14 12 1 0.07 0.05 -0.32 0.07 0.00 0.01 0.04 0.01 -0.07 13 1 -0.10 -0.03 0.24 -0.11 0.09 0.01 -0.13 0.06 0.02 14 1 0.09 0.04 -0.30 0.00 0.07 -0.04 0.03 0.04 -0.08 15 1 0.04 0.05 -0.23 -0.15 0.01 -0.03 -0.08 0.05 -0.15 16 1 0.04 -0.16 -0.43 0.27 0.05 0.19 0.18 -0.18 -0.14 17 1 0.00 -0.11 -0.30 0.25 0.11 -0.01 0.15 -0.06 -0.37 18 8 0.03 0.02 -0.07 -0.19 -0.02 0.10 -0.03 0.04 -0.03 19 1 -0.12 0.05 -0.09 0.41 -0.32 -0.12 0.06 -0.09 -0.11 20 1 -0.14 0.04 -0.01 -0.11 -0.26 0.10 -0.18 -0.07 0.04 21 1 0.15 0.06 -0.14 -0.17 -0.27 0.11 0.03 -0.07 -0.06 13 14 15 A A A Frequencies -- 558.0528 620.0990 633.9743 Red. masses -- 5.5279 3.0549 6.2464 Frc consts -- 1.0143 0.6921 1.4792 IR Inten -- 3.1933 8.6188 1.2245 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.06 -0.05 -0.04 0.01 0.05 -0.05 0.01 0.02 2 6 0.14 0.02 0.09 0.08 0.03 0.25 -0.03 -0.03 -0.02 3 6 -0.04 0.16 -0.04 -0.01 -0.09 -0.19 0.00 -0.02 0.02 4 6 -0.09 0.30 -0.03 -0.01 0.01 0.16 0.01 -0.02 -0.03 5 6 -0.21 0.00 0.09 0.04 0.01 -0.14 -0.06 -0.12 -0.04 6 6 -0.05 -0.17 -0.09 0.00 -0.01 0.01 0.12 -0.28 -0.01 7 6 -0.01 -0.09 0.01 0.01 0.01 -0.01 0.31 0.09 0.11 8 6 0.19 -0.05 0.03 0.00 0.01 -0.01 0.06 0.12 0.03 9 6 0.10 0.06 0.06 0.00 0.00 -0.01 -0.13 0.33 0.02 10 6 0.04 0.01 -0.05 -0.02 -0.03 0.02 -0.29 -0.07 -0.07 11 1 0.16 -0.17 -0.05 -0.04 -0.04 0.08 -0.18 -0.20 -0.12 12 1 0.07 0.07 -0.09 -0.03 -0.03 0.18 0.03 0.34 0.03 13 1 0.18 -0.05 0.09 -0.01 0.00 0.02 -0.10 -0.25 -0.11 14 1 -0.09 0.11 -0.14 -0.05 -0.02 0.19 0.23 0.23 0.06 15 1 0.05 -0.16 -0.09 -0.05 -0.03 0.11 -0.01 -0.28 -0.08 16 1 0.04 0.26 -0.11 -0.05 0.02 0.15 0.02 -0.02 -0.05 17 1 -0.24 -0.02 -0.13 -0.02 -0.12 -0.29 0.00 -0.02 0.00 18 8 -0.19 -0.12 0.04 0.01 0.04 -0.09 0.06 0.01 -0.01 19 1 0.20 -0.13 -0.24 -0.17 -0.02 -0.23 -0.11 0.06 0.08 20 1 -0.15 -0.11 0.00 -0.55 0.00 0.08 0.05 0.04 -0.01 21 1 0.25 -0.10 -0.18 0.32 -0.01 -0.31 -0.06 0.04 0.04 16 17 18 A A A Frequencies -- 717.5922 731.5028 776.6228 Red. masses -- 1.6748 1.9295 3.7813 Frc consts -- 0.5081 0.6083 1.3437 IR Inten -- 26.9363 40.7289 7.8461 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.01 0.05 -0.13 0.01 0.04 -0.01 -0.02 0.00 2 6 -0.02 -0.04 0.01 -0.03 -0.05 -0.03 0.00 -0.07 0.00 3 6 0.08 -0.03 -0.04 0.11 0.00 0.04 -0.13 0.18 0.02 4 6 0.07 0.10 -0.02 0.08 0.14 0.03 -0.07 0.16 0.03 5 6 -0.01 0.01 -0.02 -0.03 0.00 0.02 0.08 -0.04 -0.03 6 6 -0.04 -0.02 0.02 -0.04 -0.04 -0.05 0.10 0.08 0.05 7 6 -0.05 -0.02 0.04 -0.04 -0.01 -0.06 0.13 0.11 0.07 8 6 0.00 -0.01 0.03 0.03 0.00 -0.03 -0.14 0.07 -0.02 9 6 0.00 -0.02 0.05 0.03 0.01 -0.03 0.01 -0.20 -0.02 10 6 0.00 -0.01 0.02 0.00 0.00 -0.01 -0.01 -0.18 -0.03 11 1 0.12 0.03 -0.32 -0.03 -0.07 0.20 -0.06 -0.10 -0.05 12 1 0.11 0.05 -0.35 -0.07 -0.04 0.27 0.27 -0.18 0.01 13 1 0.16 0.10 -0.45 -0.07 -0.02 0.40 -0.09 0.11 -0.16 14 1 0.05 0.07 -0.39 -0.18 -0.01 0.30 0.28 -0.06 0.00 15 1 0.09 0.04 -0.40 -0.13 -0.09 0.30 0.03 0.10 -0.10 16 1 0.05 0.14 0.14 0.10 0.07 -0.25 0.03 0.07 -0.34 17 1 0.06 -0.02 0.07 0.05 -0.14 -0.41 -0.27 -0.03 -0.44 18 8 0.05 -0.02 -0.02 0.06 -0.02 -0.01 0.01 -0.08 0.00 19 1 -0.17 0.04 0.08 -0.16 0.05 0.16 -0.20 0.08 0.09 20 1 -0.10 0.02 0.05 0.07 0.03 0.01 0.11 0.06 -0.06 21 1 -0.11 0.02 0.05 -0.22 0.04 0.14 0.08 0.07 -0.02 19 20 21 A A A Frequencies -- 792.0039 834.2252 873.5957 Red. masses -- 1.6822 1.2449 1.2276 Frc consts -- 0.6217 0.5104 0.5520 IR Inten -- 37.2872 2.7153 2.9419 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.01 -0.05 0.00 0.00 0.00 0.01 0.00 -0.01 2 6 -0.02 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 -0.03 0.10 0.00 0.00 0.00 0.00 -0.01 0.01 4 6 -0.02 -0.03 0.13 0.00 0.00 -0.01 -0.01 0.00 0.01 5 6 0.02 0.02 -0.10 0.00 0.00 0.01 0.00 0.00 0.00 6 6 -0.03 -0.02 0.01 -0.03 -0.02 0.09 -0.01 -0.01 0.06 7 6 -0.04 -0.03 0.02 -0.02 -0.01 0.05 0.02 0.01 -0.06 8 6 0.02 -0.02 0.03 0.01 0.00 -0.04 0.02 0.01 -0.08 9 6 -0.01 0.03 0.03 0.02 0.01 -0.06 -0.01 -0.01 0.06 10 6 0.00 0.03 0.00 0.02 0.01 -0.06 -0.01 -0.01 0.03 11 1 0.02 0.02 -0.05 -0.11 -0.05 0.37 0.12 0.06 -0.41 12 1 -0.03 0.05 -0.06 -0.14 -0.08 0.47 0.06 0.03 -0.20 13 1 0.12 0.04 -0.34 -0.06 -0.03 0.21 -0.09 -0.05 0.32 14 1 -0.03 0.04 -0.13 0.07 0.04 -0.27 -0.15 -0.08 0.56 15 1 0.03 0.00 -0.17 0.18 0.09 -0.65 0.15 0.08 -0.51 16 1 -0.06 -0.15 -0.42 0.00 0.01 0.03 -0.02 0.00 -0.01 17 1 -0.01 -0.21 -0.66 0.00 -0.01 -0.01 -0.01 -0.02 -0.04 18 8 -0.02 0.04 0.01 0.01 0.00 0.00 -0.01 0.01 0.00 19 1 0.16 -0.03 0.01 -0.01 0.00 0.01 0.03 -0.01 -0.01 20 1 0.20 -0.02 -0.05 0.00 0.00 0.00 0.01 -0.01 0.00 21 1 -0.05 -0.01 0.06 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 891.0764 905.6061 917.5026 Red. masses -- 1.2269 1.1742 2.9558 Frc consts -- 0.5740 0.5674 1.4660 IR Inten -- 1.7460 5.0994 1.1817 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.03 -0.06 0.05 2 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 -0.07 0.00 3 6 0.00 -0.03 0.01 0.00 -0.01 0.00 -0.06 0.27 -0.05 4 6 -0.01 0.01 0.01 0.00 0.01 0.00 0.08 -0.14 0.06 5 6 0.01 0.01 -0.05 0.01 0.00 -0.03 0.07 -0.03 -0.05 6 6 0.00 0.00 0.01 -0.01 -0.01 0.04 -0.03 0.00 0.01 7 6 -0.01 0.00 0.06 0.01 0.00 -0.04 -0.07 -0.05 -0.02 8 6 0.02 0.01 -0.07 0.00 0.00 0.01 0.03 -0.02 -0.02 9 6 0.00 -0.01 0.00 -0.02 -0.01 0.07 -0.03 0.11 0.02 10 6 -0.02 -0.02 0.07 0.02 0.01 -0.07 0.01 0.08 0.03 11 1 0.06 0.02 -0.22 -0.19 -0.10 0.67 0.03 0.12 -0.06 12 1 0.08 0.02 -0.21 0.19 0.11 -0.65 -0.12 0.13 -0.14 13 1 -0.18 -0.09 0.64 -0.04 -0.02 0.14 -0.04 -0.08 0.15 14 1 0.17 0.08 -0.58 -0.01 0.00 0.02 -0.07 0.01 -0.14 15 1 -0.05 -0.03 0.19 0.01 0.00 -0.03 -0.02 0.00 -0.03 16 1 -0.06 0.01 -0.06 -0.02 0.01 0.01 0.38 -0.24 -0.14 17 1 -0.01 -0.05 -0.01 -0.01 -0.02 0.00 0.12 0.40 -0.15 18 8 -0.01 0.02 0.00 0.01 0.01 0.00 0.01 -0.11 0.01 19 1 0.05 -0.01 -0.01 -0.01 0.00 0.01 -0.40 0.11 0.11 20 1 0.02 -0.01 0.00 0.01 0.00 0.00 -0.01 0.11 -0.07 21 1 -0.02 -0.01 0.01 0.00 0.00 0.00 0.24 0.07 -0.13 25 26 27 A A A Frequencies -- 973.9487 1009.9766 1022.1299 Red. masses -- 1.2094 2.0165 5.8098 Frc consts -- 0.6759 1.2119 3.5762 IR Inten -- 0.5893 39.6195 0.0992 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.02 0.09 -0.16 -0.02 0.01 -0.05 0.00 2 6 0.00 0.00 -0.01 -0.15 -0.02 0.06 -0.03 0.00 0.01 3 6 0.00 0.03 0.08 0.03 -0.05 -0.02 0.02 -0.01 0.00 4 6 0.01 -0.04 -0.10 0.04 0.06 -0.02 0.02 0.01 -0.01 5 6 0.00 0.00 -0.01 0.00 0.01 0.02 0.01 -0.01 0.02 6 6 0.00 0.00 0.00 0.00 -0.05 -0.01 -0.01 0.37 0.04 7 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.06 -0.05 -0.02 8 6 0.00 0.00 0.00 -0.02 0.02 0.00 0.31 -0.16 0.06 9 6 0.00 0.00 0.00 0.01 -0.02 0.00 0.01 0.06 0.01 10 6 0.00 0.00 0.01 0.02 0.01 0.01 -0.29 -0.23 -0.12 11 1 0.01 0.00 -0.01 0.00 0.04 0.00 -0.29 -0.28 -0.11 12 1 0.00 0.01 -0.02 0.02 -0.02 0.02 0.07 0.05 0.03 13 1 -0.01 -0.01 0.03 -0.01 0.06 0.00 0.34 -0.14 0.07 14 1 0.01 0.00 -0.02 -0.03 0.03 0.01 -0.02 -0.06 -0.03 15 1 0.00 0.00 0.04 0.00 -0.05 0.00 0.05 0.39 0.08 16 1 -0.02 0.15 0.74 -0.01 0.09 0.08 -0.04 0.04 0.03 17 1 -0.05 -0.15 -0.61 0.14 0.06 0.05 0.03 0.01 -0.01 18 8 0.00 0.00 0.00 -0.04 0.10 0.01 0.00 0.02 0.00 19 1 -0.02 0.00 -0.04 -0.46 0.14 0.19 -0.16 0.05 0.07 20 1 -0.09 0.02 0.01 0.44 0.16 -0.28 0.12 0.05 -0.08 21 1 0.08 -0.01 -0.06 0.49 0.16 -0.18 0.13 0.05 -0.04 28 29 30 A A A Frequencies -- 1070.7621 1073.5854 1132.4045 Red. masses -- 1.9376 2.0557 1.6475 Frc consts -- 1.3089 1.3960 1.2447 IR Inten -- 6.5723 2.0001 4.4918 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 -0.12 -0.05 -0.02 -0.09 0.00 0.01 -0.01 2 6 0.07 0.01 0.15 0.06 0.01 0.11 0.01 0.00 0.01 3 6 -0.02 0.01 -0.04 0.00 0.03 -0.03 -0.03 0.01 0.00 4 6 -0.01 -0.01 -0.02 0.00 -0.04 0.00 0.00 -0.02 -0.01 5 6 0.02 -0.02 0.00 -0.02 0.00 -0.01 0.06 0.05 0.02 6 6 0.04 0.02 0.01 -0.06 -0.01 -0.02 0.07 -0.10 0.01 7 6 -0.05 -0.09 -0.03 0.08 0.12 0.04 -0.08 -0.03 -0.03 8 6 -0.08 0.04 -0.02 0.10 -0.06 0.02 0.04 0.08 0.02 9 6 0.03 0.11 0.02 -0.04 -0.13 -0.03 0.02 -0.07 -0.01 10 6 0.02 -0.04 0.00 -0.02 0.07 0.01 -0.11 0.01 -0.03 11 1 0.13 -0.18 -0.02 -0.14 0.25 0.00 -0.34 0.35 -0.05 12 1 0.22 0.13 0.09 -0.35 -0.15 -0.13 0.24 -0.06 0.06 13 1 -0.10 0.02 -0.02 0.11 -0.08 0.02 0.24 0.52 0.15 14 1 0.07 -0.29 -0.02 -0.08 0.37 0.03 -0.25 0.20 -0.04 15 1 0.20 0.03 0.06 -0.29 -0.02 -0.08 0.40 -0.09 0.10 16 1 0.03 0.03 0.18 0.05 -0.01 0.16 -0.04 -0.01 0.01 17 1 -0.09 -0.03 0.00 0.00 0.03 -0.04 -0.03 0.02 0.01 18 8 -0.02 0.00 -0.02 -0.01 -0.01 -0.02 0.01 -0.01 0.00 19 1 0.07 0.03 0.24 0.03 0.03 0.20 0.04 -0.01 -0.01 20 1 0.52 -0.08 -0.09 0.40 -0.06 -0.07 0.00 -0.02 0.01 21 1 -0.39 0.12 0.30 -0.30 0.10 0.24 -0.04 -0.01 0.02 31 32 33 A A A Frequencies -- 1214.7030 1219.6930 1240.9773 Red. masses -- 1.4039 1.8077 2.1219 Frc consts -- 1.2204 1.5844 1.9253 IR Inten -- 20.9539 45.7044 66.2949 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.01 -0.05 -0.06 0.03 -0.05 -0.08 0.04 2 6 0.07 0.03 -0.03 0.12 0.06 -0.06 0.18 0.09 -0.11 3 6 0.04 0.00 0.00 0.06 0.00 0.01 -0.03 -0.03 0.01 4 6 -0.02 -0.05 0.01 -0.03 -0.07 0.02 -0.02 0.02 -0.01 5 6 -0.11 0.03 -0.03 -0.13 0.08 -0.03 0.14 -0.06 0.03 6 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 7 6 0.05 -0.02 0.01 0.03 0.03 0.01 -0.04 -0.02 -0.01 8 6 0.01 0.05 0.01 -0.03 -0.02 -0.01 0.01 0.00 0.00 9 6 -0.01 -0.03 -0.01 0.05 -0.05 0.01 -0.02 0.04 0.00 10 6 -0.02 0.01 -0.01 -0.02 0.01 0.00 0.02 -0.01 0.01 11 1 0.09 -0.16 0.01 -0.03 0.01 0.00 -0.05 0.11 -0.03 12 1 -0.28 -0.05 -0.09 0.52 -0.03 0.14 -0.17 0.04 -0.04 13 1 0.25 0.57 0.16 -0.20 -0.40 -0.12 0.02 0.03 0.01 14 1 0.36 -0.47 0.03 -0.12 0.24 0.00 -0.08 0.04 -0.01 15 1 0.00 0.01 0.00 0.39 0.04 0.11 -0.28 -0.04 -0.08 16 1 -0.04 -0.05 -0.01 -0.10 -0.07 -0.02 -0.19 0.05 -0.03 17 1 0.14 0.06 -0.03 0.17 0.07 -0.04 -0.51 -0.42 0.14 18 8 -0.01 0.00 0.01 -0.02 0.00 0.01 -0.05 0.04 0.02 19 1 -0.17 0.04 0.07 -0.30 0.08 0.13 -0.44 0.12 0.16 20 1 0.00 0.04 -0.03 0.00 0.07 -0.06 -0.04 0.10 -0.08 21 1 0.02 0.04 0.02 0.03 0.08 0.03 0.05 0.10 0.04 34 35 36 A A A Frequencies -- 1243.6550 1323.4139 1389.2891 Red. masses -- 1.1355 1.2149 1.2697 Frc consts -- 1.0348 1.2536 1.4439 IR Inten -- 5.4474 2.1711 10.5982 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 2 6 -0.01 0.00 0.00 -0.02 -0.01 -0.01 0.01 0.01 0.00 3 6 0.00 0.00 0.00 -0.02 -0.02 0.00 0.01 0.00 0.00 4 6 0.00 0.00 0.00 0.03 0.01 0.00 -0.04 0.03 0.00 5 6 0.01 0.00 0.00 -0.08 -0.07 -0.04 0.01 -0.09 0.00 6 6 -0.06 -0.01 -0.02 -0.01 0.03 0.00 -0.04 0.00 -0.01 7 6 0.03 -0.04 0.00 0.01 0.03 0.01 -0.02 0.02 0.00 8 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.02 0.05 0.01 9 6 0.05 0.00 0.01 0.02 -0.01 0.01 0.03 0.02 0.01 10 6 -0.03 0.05 0.00 0.00 0.04 0.01 0.05 -0.06 0.00 11 1 -0.27 0.40 -0.02 -0.14 0.25 0.00 -0.31 0.47 -0.02 12 1 0.50 0.02 0.15 -0.03 -0.01 -0.01 -0.37 0.01 -0.10 13 1 -0.01 -0.05 -0.01 -0.01 -0.04 -0.01 -0.12 -0.25 -0.07 14 1 0.26 -0.37 0.02 0.12 -0.13 0.01 0.15 -0.23 0.01 15 1 -0.50 -0.03 -0.14 0.32 0.05 0.09 0.38 0.02 0.11 16 1 -0.03 0.01 0.01 0.68 -0.11 0.03 -0.33 0.08 -0.02 17 1 0.03 0.02 -0.01 -0.41 -0.33 0.10 0.24 0.17 -0.07 18 8 0.00 0.00 0.00 -0.01 0.03 0.00 0.00 -0.01 0.00 19 1 0.02 0.00 -0.01 -0.01 0.00 -0.02 0.00 0.00 0.01 20 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.01 0.00 0.00 0.02 -0.01 -0.02 0.00 0.01 0.01 37 38 39 A A A Frequencies -- 1437.9520 1466.8445 1491.3697 Red. masses -- 1.2892 4.5318 1.8899 Frc consts -- 1.5706 5.7449 2.4766 IR Inten -- 31.8760 4.6258 16.2914 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.01 -0.06 0.02 0.01 0.00 0.03 0.01 -0.01 2 6 -0.03 -0.01 0.02 -0.04 -0.03 0.01 -0.06 -0.03 0.02 3 6 -0.01 -0.01 0.00 0.00 0.06 -0.02 0.05 0.10 -0.03 4 6 0.00 0.01 0.00 0.10 -0.08 0.01 0.10 -0.06 0.02 5 6 0.00 0.00 0.00 0.07 0.29 0.06 -0.03 -0.01 0.00 6 6 0.00 0.00 0.00 -0.24 -0.06 -0.07 0.05 -0.04 0.01 7 6 0.00 0.00 0.00 0.08 -0.11 0.01 -0.07 0.10 -0.01 8 6 0.00 0.00 0.00 0.12 0.22 0.07 0.00 -0.03 -0.01 9 6 0.00 0.00 0.00 -0.15 -0.06 -0.05 0.10 -0.03 0.02 10 6 0.00 0.00 0.00 0.06 -0.15 -0.01 -0.08 0.07 -0.01 11 1 0.00 0.00 0.00 0.04 -0.13 -0.01 0.08 -0.19 0.01 12 1 0.00 0.00 0.00 0.01 -0.07 0.00 -0.10 -0.05 -0.04 13 1 0.00 0.00 0.00 -0.16 -0.41 -0.11 -0.06 -0.17 -0.04 14 1 0.00 0.00 0.00 0.15 -0.21 0.00 0.15 -0.23 0.01 15 1 0.00 0.00 0.00 0.25 -0.03 0.07 0.07 -0.05 0.02 16 1 0.06 0.00 0.01 0.01 -0.06 0.00 -0.64 0.06 -0.04 17 1 0.07 0.05 -0.02 -0.45 -0.28 0.13 -0.46 -0.28 0.12 18 8 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 19 1 -0.42 0.27 0.16 -0.03 0.02 -0.03 -0.05 0.03 -0.05 20 1 -0.58 -0.06 0.02 0.00 -0.03 0.02 0.02 -0.05 0.04 21 1 -0.40 -0.02 0.42 -0.03 -0.07 -0.01 -0.05 -0.12 -0.02 40 41 42 A A A Frequencies -- 1512.4522 1530.8329 1535.4785 Red. masses -- 2.0011 1.0699 1.0543 Frc consts -- 2.6970 1.4772 1.4646 IR Inten -- 7.0919 11.0755 10.2757 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.00 0.01 0.05 0.00 -0.02 0.00 -0.06 2 6 0.04 0.02 -0.02 0.03 -0.01 -0.01 -0.01 -0.01 -0.01 3 6 -0.07 -0.07 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 -0.03 0.01 -0.01 -0.02 0.01 0.00 0.01 0.00 0.00 5 6 0.06 0.10 0.02 0.00 0.01 0.00 0.00 -0.01 0.00 6 6 0.07 -0.07 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 7 6 -0.12 0.06 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 8 6 0.03 0.07 0.02 0.00 0.01 0.00 0.00 -0.01 0.00 9 6 0.11 -0.05 0.02 0.01 0.00 0.00 -0.01 0.00 0.00 10 6 -0.10 0.01 -0.03 0.00 -0.01 0.00 0.00 0.01 0.00 11 1 0.06 -0.25 -0.02 -0.02 0.01 0.00 0.01 -0.01 0.00 12 1 -0.29 -0.09 -0.10 -0.04 0.00 -0.01 0.03 0.00 0.01 13 1 -0.19 -0.43 -0.12 -0.01 -0.02 -0.01 0.01 0.01 0.01 14 1 0.12 -0.30 -0.01 -0.01 0.00 0.00 0.01 -0.01 0.00 15 1 -0.20 -0.10 -0.07 -0.04 0.00 -0.01 0.03 0.00 0.01 16 1 0.48 -0.06 0.03 0.08 -0.01 0.01 -0.04 0.00 -0.01 17 1 0.23 0.16 -0.06 0.08 0.05 -0.02 -0.03 -0.02 0.00 18 8 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 19 1 0.07 -0.03 0.06 -0.35 0.19 0.02 0.24 0.11 0.68 20 1 -0.04 0.04 -0.03 0.29 -0.42 0.32 -0.22 -0.41 0.28 21 1 0.06 0.13 0.02 -0.10 -0.59 -0.31 0.29 0.25 -0.16 43 44 45 A A A Frequencies -- 1554.7595 1646.5248 1674.4256 Red. masses -- 2.2278 5.5823 5.5757 Frc consts -- 3.1729 8.9166 9.2104 IR Inten -- 14.6904 12.6188 0.6164 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.03 0.01 -0.01 -0.01 -0.05 0.00 0.02 -0.01 -0.01 3 6 -0.04 -0.03 0.01 0.11 0.04 -0.01 -0.05 -0.03 0.01 4 6 -0.02 0.04 -0.01 -0.11 0.02 0.00 0.02 0.03 -0.01 5 6 0.12 -0.09 0.02 -0.06 -0.25 -0.05 0.16 -0.11 0.03 6 6 -0.10 -0.04 -0.04 0.16 0.10 0.06 -0.28 0.08 -0.07 7 6 -0.04 0.14 0.01 -0.04 -0.19 -0.04 0.22 -0.21 0.03 8 6 0.08 -0.07 0.01 0.16 0.32 0.10 -0.12 0.07 -0.02 9 6 -0.14 -0.03 -0.04 -0.16 -0.15 -0.07 0.27 -0.06 0.07 10 6 -0.01 0.11 0.02 -0.02 0.20 0.03 -0.22 0.20 -0.03 11 1 0.29 -0.31 0.03 0.26 -0.17 0.05 0.15 -0.35 -0.01 12 1 0.46 0.00 0.13 0.20 -0.16 0.03 -0.31 -0.10 -0.11 13 1 0.14 0.01 0.04 -0.20 -0.47 -0.13 -0.15 0.08 -0.03 14 1 0.28 -0.32 0.03 -0.21 0.01 -0.06 -0.14 0.34 0.01 15 1 0.46 -0.02 0.13 -0.26 0.08 -0.07 0.34 0.12 0.11 16 1 0.00 0.04 0.00 -0.11 0.01 0.01 -0.03 0.05 0.00 17 1 0.15 0.12 -0.04 -0.01 -0.06 0.01 0.07 0.07 -0.03 18 8 -0.01 0.00 0.00 -0.01 0.02 0.00 0.00 0.01 0.00 19 1 -0.04 0.00 -0.05 0.02 -0.01 0.00 0.00 0.00 -0.01 20 1 0.05 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 21 1 -0.02 -0.05 -0.01 0.00 0.01 0.01 -0.01 0.00 0.00 46 47 48 A A A Frequencies -- 1690.7614 1758.5398 3103.9160 Red. masses -- 7.5316 8.5603 1.0364 Frc consts -- 12.6853 15.5970 5.8831 IR Inten -- 103.2603 54.5051 1.6492 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 -0.04 -0.01 0.04 -0.02 -0.01 2 6 0.03 0.20 -0.01 -0.28 0.58 0.06 0.00 0.00 0.00 3 6 -0.44 -0.17 0.06 0.14 -0.01 -0.01 0.00 0.00 0.00 4 6 0.50 0.06 0.01 -0.15 0.00 0.00 0.00 0.00 0.00 5 6 -0.17 -0.06 -0.04 0.06 -0.01 0.01 0.00 0.00 0.00 6 6 0.05 0.05 0.02 -0.02 -0.01 -0.01 0.00 0.00 0.00 7 6 0.00 -0.06 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.04 0.08 0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.06 -0.04 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 10 6 0.04 0.04 0.01 -0.02 0.02 0.00 0.00 0.00 0.00 11 1 0.04 0.03 0.02 0.06 -0.09 -0.02 0.00 0.00 0.00 12 1 0.09 -0.03 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 13 1 -0.04 -0.08 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 14 1 -0.06 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.10 0.05 -0.02 0.02 -0.01 0.00 0.00 0.00 0.00 16 1 -0.40 0.23 -0.13 0.20 -0.06 0.07 0.00 0.00 0.00 17 1 0.11 0.29 -0.14 -0.20 -0.29 0.09 0.01 -0.02 0.00 18 8 0.03 -0.10 -0.01 0.16 -0.36 -0.04 0.00 0.00 0.00 19 1 -0.08 0.03 0.01 -0.24 0.13 0.11 -0.15 -0.39 0.11 20 1 0.11 -0.02 0.01 0.17 -0.12 0.05 0.04 0.36 0.50 21 1 0.02 -0.05 -0.06 0.10 -0.13 -0.14 -0.39 0.28 -0.44 49 50 51 A A A Frequencies -- 3168.7840 3185.8856 3205.1074 Red. masses -- 1.0860 1.1008 1.0913 Frc consts -- 6.4247 6.5831 6.6050 IR Inten -- 7.2603 6.1426 9.9649 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 0.01 0.08 0.00 0.00 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 0.02 0.00 0.00 0.00 0.00 0.05 -0.06 0.01 4 6 -0.02 -0.08 0.02 0.00 0.00 0.00 -0.01 -0.02 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 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 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 14 1 0.01 0.00 0.00 0.00 0.00 0.00 0.05 0.04 0.02 15 1 0.01 -0.06 -0.01 0.00 0.01 0.00 0.02 -0.19 -0.02 16 1 0.17 0.91 -0.20 -0.01 -0.05 0.01 0.05 0.27 -0.06 17 1 0.19 -0.24 0.05 0.04 -0.05 0.01 -0.58 0.71 -0.15 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.01 0.00 0.02 0.04 0.01 -0.02 -0.04 0.01 20 1 0.00 -0.02 -0.02 -0.03 -0.43 -0.56 0.00 -0.03 -0.04 21 1 -0.01 0.01 -0.01 -0.42 0.31 -0.45 -0.03 0.02 -0.03 52 53 54 A A A Frequencies -- 3209.2668 3222.6544 3232.5530 Red. masses -- 1.0885 1.0883 1.1037 Frc consts -- 6.6052 6.6592 6.7951 IR Inten -- 10.2026 1.0056 6.3699 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 -0.01 -0.09 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.08 -0.01 0.00 0.03 0.00 0.00 0.00 0.00 7 6 0.02 0.02 0.01 0.02 0.01 0.01 0.00 0.00 0.00 8 6 -0.01 0.01 0.00 -0.05 0.03 -0.01 0.00 0.00 0.00 9 6 0.00 -0.01 0.00 0.01 -0.05 -0.01 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 -0.01 0.00 -0.04 -0.03 -0.02 0.00 0.00 0.00 12 1 -0.01 0.09 0.01 -0.05 0.57 0.08 0.00 0.00 0.00 13 1 0.13 -0.07 0.03 0.60 -0.31 0.12 0.00 0.00 0.00 14 1 -0.28 -0.20 -0.11 -0.24 -0.17 -0.09 0.00 0.00 0.00 15 1 -0.08 0.87 0.11 0.03 -0.29 -0.04 0.00 0.00 0.00 16 1 0.02 0.12 -0.03 0.00 -0.02 0.00 0.00 0.01 0.00 17 1 -0.11 0.14 -0.03 0.01 -0.01 0.00 -0.03 0.04 -0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.33 0.80 -0.23 20 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.02 0.18 0.26 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.18 0.11 -0.19 55 56 57 A A A Frequencies -- 3233.7493 3244.5389 3300.7901 Red. masses -- 1.0936 1.0989 1.0929 Frc consts -- 6.7377 6.8157 7.0153 IR Inten -- 21.0407 18.5252 13.2323 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 6 -0.05 -0.03 -0.02 -0.04 -0.03 -0.02 0.00 0.00 0.00 8 6 0.02 0.00 0.00 -0.05 0.03 -0.01 0.00 0.00 0.00 9 6 0.00 -0.06 -0.01 0.00 0.04 0.01 0.00 -0.01 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 -0.05 -0.03 11 1 -0.04 -0.03 -0.02 0.03 0.03 0.01 0.78 0.54 0.31 12 1 -0.06 0.67 0.10 0.04 -0.42 -0.06 -0.01 0.09 0.01 13 1 -0.15 0.07 -0.03 0.60 -0.31 0.12 0.00 0.00 0.00 14 1 0.52 0.36 0.20 0.44 0.31 0.17 -0.01 0.00 0.00 15 1 -0.02 0.23 0.03 -0.02 0.15 0.02 0.00 0.00 0.00 16 1 0.00 0.01 0.00 0.00 0.01 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 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 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Molecular mass: 146.07317 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 649.451498 2961.170030 3460.098519 X 0.999949 -0.009464 -0.003543 Y 0.009471 0.999953 0.001872 Z 0.003525 -0.001905 0.999992 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.13336 0.02925 0.02503 Rotational constants (GHZ): 2.77887 0.60947 0.52159 Zero-point vibrational energy 453399.3 (Joules/Mol) 108.36502 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 33.04 55.07 185.07 192.50 254.56 (Kelvin) 299.36 461.98 494.41 573.79 655.15 710.07 730.60 802.91 892.18 912.15 1032.45 1052.47 1117.39 1139.52 1200.26 1256.91 1282.06 1302.96 1320.08 1401.29 1453.13 1470.62 1540.59 1544.65 1629.28 1747.68 1754.86 1785.49 1789.34 1904.10 1998.87 2068.89 2110.46 2145.75 2176.08 2202.52 2209.21 2236.95 2368.98 2409.12 2432.63 2530.14 4465.84 4559.17 4583.77 4611.43 4617.41 4636.68 4650.92 4652.64 4668.16 4749.09 Zero-point correction= 0.172691 (Hartree/Particle) Thermal correction to Energy= 0.183000 Thermal correction to Enthalpy= 0.183944 Thermal correction to Gibbs Free Energy= 0.135233 Sum of electronic and zero-point Energies= -460.617548 Sum of electronic and thermal Energies= -460.607239 Sum of electronic and thermal Enthalpies= -460.606294 Sum of electronic and thermal Free Energies= -460.655005 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 114.834 38.274 102.520 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.848 Rotational 0.889 2.981 30.277 Vibrational 113.057 32.313 31.396 Vibration 1 0.593 1.985 6.360 Vibration 2 0.594 1.982 5.346 Vibration 3 0.611 1.925 2.966 Vibration 4 0.613 1.920 2.891 Vibration 5 0.628 1.871 2.361 Vibration 6 0.641 1.828 2.061 Vibration 7 0.707 1.633 1.305 Vibration 8 0.722 1.588 1.195 Vibration 9 0.765 1.473 0.967 Vibration 10 0.814 1.349 0.780 Vibration 11 0.849 1.264 0.675 Vibration 12 0.863 1.233 0.639 Vibration 13 0.914 1.122 0.528 Vibration 14 0.980 0.989 0.416 Q Log10(Q) Ln(Q) Total Bot 0.626788D-62 -62.202880 -143.227423 Total V=0 0.169488D+18 17.229139 39.671559 Vib (Bot) 0.978169D-76 -76.009586 -175.018540 Vib (Bot) 1 0.901905D+01 0.955161 2.199339 Vib (Bot) 2 0.540587D+01 0.732866 1.687485 Vib (Bot) 3 0.158544D+01 0.200149 0.460860 Vib (Bot) 4 0.152227D+01 0.182491 0.420202 Vib (Bot) 5 0.113643D+01 0.055541 0.127889 Vib (Bot) 6 0.955304D+00 -0.019858 -0.045726 Vib (Bot) 7 0.585067D+00 -0.232794 -0.536028 Vib (Bot) 8 0.539108D+00 -0.268324 -0.617839 Vib (Bot) 9 0.447321D+00 -0.349381 -0.804478 Vib (Bot) 10 0.374965D+00 -0.426009 -0.980922 Vib (Bot) 11 0.334927D+00 -0.475050 -1.093843 Vib (Bot) 12 0.321417D+00 -0.492932 -1.135017 Vib (Bot) 13 0.279036D+00 -0.554339 -1.276413 Vib (Bot) 14 0.235810D+00 -0.627438 -1.444729 Vib (V=0) 0.264504D+04 3.422432 7.880442 Vib (V=0) 1 0.953290D+01 0.979225 2.254749 Vib (V=0) 2 0.592894D+01 0.772977 1.779846 Vib (V=0) 3 0.216241D+01 0.334938 0.771224 Vib (V=0) 4 0.210228D+01 0.322691 0.743022 Vib (V=0) 5 0.174156D+01 0.240938 0.554780 Vib (V=0) 6 0.157824D+01 0.198174 0.456311 Vib (V=0) 7 0.126961D+01 0.103671 0.238712 Vib (V=0) 8 0.123528D+01 0.091766 0.211298 Vib (V=0) 9 0.117089D+01 0.068517 0.157766 Vib (V=0) 10 0.112498D+01 0.051144 0.117765 Vib (V=0) 11 0.110181D+01 0.042107 0.096955 Vib (V=0) 12 0.109440D+01 0.039175 0.090204 Vib (V=0) 13 0.107259D+01 0.030434 0.070078 Vib (V=0) 14 0.105282D+01 0.022353 0.051469 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.693922D+08 7.841311 18.055286 Rotational 0.923412D+06 5.965396 13.735831 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004446 -0.000004075 -0.000006726 2 6 -0.000020426 0.000000001 0.000006203 3 6 0.000008339 -0.000000395 0.000011541 4 6 0.000002059 -0.000005529 -0.000011413 5 6 0.000000396 -0.000002365 0.000011172 6 6 -0.000001688 0.000008886 -0.000007129 7 6 0.000000529 -0.000012517 0.000005425 8 6 -0.000001224 0.000012114 -0.000004656 9 6 -0.000000238 -0.000010061 0.000005110 10 6 0.000001588 0.000006664 -0.000008726 11 1 -0.000000353 -0.000000718 0.000000689 12 1 -0.000000216 0.000002840 -0.000001136 13 1 0.000001035 -0.000004211 0.000001042 14 1 -0.000001290 0.000004129 -0.000001927 15 1 -0.000000009 -0.000002376 0.000001159 16 1 -0.000000022 0.000001073 0.000000530 17 1 -0.000001867 0.000000896 -0.000001410 18 8 0.000011259 0.000002484 -0.000003557 19 1 0.000000134 0.000000162 -0.000000339 20 1 -0.000001510 -0.000000810 0.000002072 21 1 -0.000000939 0.000003807 0.000002074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020426 RMS 0.000005656 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012008 RMS 0.000002942 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00107 0.00114 0.00300 0.00893 0.01180 Eigenvalues --- 0.01466 0.01569 0.02042 0.02068 0.02236 Eigenvalues --- 0.02266 0.02324 0.02584 0.02660 0.02710 Eigenvalues --- 0.03667 0.05995 0.06093 0.11461 0.11840 Eigenvalues --- 0.12071 0.12486 0.12718 0.13015 0.13251 Eigenvalues --- 0.13537 0.13747 0.13943 0.14737 0.17122 Eigenvalues --- 0.19492 0.19601 0.20431 0.20585 0.22958 Eigenvalues --- 0.30717 0.32802 0.33776 0.34799 0.35295 Eigenvalues --- 0.35665 0.35735 0.36333 0.36532 0.36708 Eigenvalues --- 0.36794 0.36837 0.36997 0.37624 0.42161 Eigenvalues --- 0.42864 0.47931 0.48505 0.51880 0.54054 Eigenvalues --- 0.78366 0.82810 Angle between quadratic step and forces= 76.09 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00042206 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86449 0.00000 0.00000 0.00001 0.00001 2.86451 R2 2.06078 0.00000 0.00000 0.00000 0.00000 2.06078 R3 2.06890 0.00000 0.00000 0.00000 0.00000 2.06890 R4 2.06973 0.00000 0.00000 -0.00002 -0.00002 2.06971 R5 2.80024 0.00001 0.00000 0.00004 0.00004 2.80028 R6 2.33119 -0.00001 0.00000 -0.00002 -0.00002 2.33117 R7 2.56469 -0.00001 0.00000 -0.00002 -0.00002 2.56466 R8 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R9 2.77348 0.00000 0.00000 0.00002 0.00002 2.77350 R10 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R11 2.66394 0.00000 0.00000 -0.00002 -0.00002 2.66392 R12 2.65821 0.00000 0.00000 -0.00001 -0.00001 2.65820 R13 2.63083 0.00000 0.00000 0.00000 0.00000 2.63083 R14 2.05799 0.00000 0.00000 0.00000 0.00000 2.05799 R15 2.63996 0.00000 0.00000 0.00000 0.00000 2.63996 R16 2.05504 0.00000 0.00000 0.00000 0.00000 2.05504 R17 2.63870 0.00000 0.00000 0.00000 0.00000 2.63870 R18 2.05508 0.00000 0.00000 0.00000 0.00000 2.05508 R19 2.63619 0.00000 0.00000 0.00001 0.00001 2.63620 R20 2.05520 0.00000 0.00000 0.00000 0.00000 2.05520 R21 2.04490 0.00000 0.00000 0.00000 0.00000 2.04489 A1 1.90584 0.00000 0.00000 0.00001 0.00001 1.90585 A2 1.92870 0.00000 0.00000 -0.00008 -0.00008 1.92863 A3 1.92463 0.00000 0.00000 0.00006 0.00006 1.92469 A4 1.91706 0.00000 0.00000 -0.00003 -0.00003 1.91703 A5 1.91275 0.00000 0.00000 0.00003 0.00003 1.91279 A6 1.87469 0.00000 0.00000 0.00000 0.00000 1.87470 A7 1.99896 0.00000 0.00000 -0.00003 -0.00003 1.99893 A8 2.10510 0.00000 0.00000 0.00003 0.00003 2.10513 A9 2.17912 0.00000 0.00000 0.00000 0.00000 2.17912 A10 2.27409 0.00000 0.00000 -0.00004 -0.00004 2.27404 A11 1.98803 0.00000 0.00000 0.00000 0.00000 1.98803 A12 2.01616 0.00000 0.00000 0.00004 0.00004 2.01620 A13 2.32807 -0.00001 0.00000 -0.00010 -0.00010 2.32798 A14 1.98887 0.00001 0.00000 0.00006 0.00006 1.98893 A15 1.96447 0.00001 0.00000 0.00004 0.00004 1.96451 A16 2.02772 0.00001 0.00000 0.00003 0.00003 2.02775 A17 2.18574 -0.00001 0.00000 -0.00005 -0.00005 2.18569 A18 2.06893 0.00000 0.00000 0.00002 0.00002 2.06895 A19 2.11330 0.00000 0.00000 -0.00002 -0.00002 2.11328 A20 2.08175 0.00000 0.00000 0.00001 0.00001 2.08176 A21 2.08798 0.00000 0.00000 0.00001 0.00001 2.08799 A22 2.09257 0.00000 0.00000 0.00001 0.00001 2.09258 A23 2.09189 0.00000 0.00000 0.00000 0.00000 2.09189 A24 2.09863 0.00000 0.00000 0.00000 0.00000 2.09862 A25 2.08567 0.00000 0.00000 0.00000 0.00000 2.08567 A26 2.09813 0.00000 0.00000 0.00000 0.00000 2.09812 A27 2.09938 0.00000 0.00000 0.00000 0.00000 2.09937 A28 2.11058 0.00000 0.00000 -0.00001 -0.00001 2.11057 A29 2.09222 0.00000 0.00000 0.00001 0.00001 2.09223 A30 2.08032 0.00000 0.00000 0.00001 0.00001 2.08033 A31 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A32 2.08463 0.00000 0.00000 0.00002 0.00002 2.08465 A33 2.10382 0.00000 0.00000 -0.00001 -0.00001 2.10381 D1 -3.12316 0.00000 0.00000 -0.00053 -0.00053 -3.12368 D2 0.02315 0.00000 0.00000 -0.00062 -0.00062 0.02253 D3 -1.01263 0.00000 0.00000 -0.00060 -0.00060 -1.01323 D4 2.13367 0.00000 0.00000 -0.00069 -0.00069 2.13298 D5 1.05738 0.00000 0.00000 -0.00061 -0.00061 1.05677 D6 -2.07950 0.00000 0.00000 -0.00070 -0.00070 -2.08020 D7 2.64585 0.00000 0.00000 -0.00027 -0.00027 2.64559 D8 -0.38302 0.00000 0.00000 -0.00018 -0.00018 -0.38320 D9 -0.50068 0.00000 0.00000 -0.00017 -0.00017 -0.50085 D10 2.75364 0.00000 0.00000 -0.00009 -0.00009 2.75355 D11 0.03386 0.00000 0.00000 0.00007 0.00007 0.03394 D12 -3.03754 0.00000 0.00000 0.00011 0.00011 -3.03743 D13 3.06126 0.00000 0.00000 -0.00002 -0.00002 3.06124 D14 -0.01014 0.00000 0.00000 0.00002 0.00002 -0.01012 D15 -2.65927 0.00000 0.00000 0.00050 0.00050 -2.65878 D16 0.52598 0.00000 0.00000 0.00037 0.00037 0.52635 D17 0.41286 0.00000 0.00000 0.00046 0.00046 0.41332 D18 -2.68507 0.00000 0.00000 0.00033 0.00033 -2.68473 D19 -3.14125 0.00000 0.00000 0.00009 0.00009 -3.14117 D20 0.01916 0.00000 0.00000 -0.00016 -0.00016 0.01900 D21 -0.04026 0.00000 0.00000 0.00020 0.00020 -0.04006 D22 3.12015 0.00000 0.00000 -0.00004 -0.00004 3.12011 D23 3.12755 0.00000 0.00000 -0.00007 -0.00007 3.12748 D24 -0.02139 0.00000 0.00000 0.00012 0.00012 -0.02128 D25 0.03056 0.00000 0.00000 -0.00020 -0.00020 0.03036 D26 -3.11838 0.00000 0.00000 -0.00001 -0.00001 -3.11840 D27 0.02740 0.00000 0.00000 -0.00022 -0.00022 0.02718 D28 -3.12915 0.00000 0.00000 0.00008 0.00008 -3.12907 D29 -3.13307 0.00000 0.00000 0.00002 0.00002 -3.13305 D30 -0.00644 0.00000 0.00000 0.00032 0.00032 -0.00612 D31 -0.00442 0.00000 0.00000 0.00024 0.00024 -0.00419 D32 3.13216 0.00000 0.00000 -0.00006 -0.00006 3.13209 D33 -3.13100 0.00000 0.00000 -0.00006 -0.00006 -3.13106 D34 0.00558 0.00000 0.00000 -0.00036 -0.00036 0.00522 D35 -0.00490 0.00000 0.00000 -0.00024 -0.00024 -0.00514 D36 3.12489 0.00000 0.00000 0.00002 0.00002 3.12491 D37 -3.14148 0.00000 0.00000 0.00006 0.00006 -3.14142 D38 -0.01168 0.00000 0.00000 0.00031 0.00031 -0.01137 D39 -0.00854 0.00000 0.00000 0.00023 0.00023 -0.00831 D40 3.14048 0.00000 0.00000 0.00004 0.00004 3.14052 D41 -3.13842 0.00000 0.00000 -0.00003 -0.00003 -3.13844 D42 0.01061 0.00000 0.00000 -0.00022 -0.00022 0.01039 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001320 0.001800 YES RMS Displacement 0.000422 0.001200 YES Predicted change in Energy=-6.945772D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5158 -DE/DX = 0.0 ! ! R2 R(1,19) 1.0905 -DE/DX = 0.0 ! ! R3 R(1,20) 1.0948 -DE/DX = 0.0 ! ! R4 R(1,21) 1.0953 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4818 -DE/DX = 0.0 ! ! R6 R(2,18) 1.2336 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3572 -DE/DX = 0.0 ! ! R8 R(3,17) 1.0897 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4677 -DE/DX = 0.0 ! ! R10 R(4,16) 1.0921 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4097 -DE/DX = 0.0 ! ! R12 R(5,10) 1.4067 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3922 -DE/DX = 0.0 ! ! R14 R(6,15) 1.089 -DE/DX = 0.0 ! ! R15 R(7,8) 1.397 -DE/DX = 0.0 ! ! R16 R(7,14) 1.0875 -DE/DX = 0.0 ! ! R17 R(8,9) 1.3963 -DE/DX = 0.0 ! ! R18 R(8,13) 1.0875 -DE/DX = 0.0 ! ! R19 R(9,10) 1.395 -DE/DX = 0.0 ! ! R20 R(9,12) 1.0876 -DE/DX = 0.0 ! ! R21 R(10,11) 1.0821 -DE/DX = 0.0 ! ! A1 A(2,1,19) 109.1964 -DE/DX = 0.0 ! ! A2 A(2,1,20) 110.5066 -DE/DX = 0.0 ! ! A3 A(2,1,21) 110.2731 -DE/DX = 0.0 ! ! A4 A(19,1,20) 109.8396 -DE/DX = 0.0 ! ! A5 A(19,1,21) 109.5927 -DE/DX = 0.0 ! ! A6 A(20,1,21) 107.412 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.5322 -DE/DX = 0.0 ! ! A8 A(1,2,18) 120.6131 -DE/DX = 0.0 ! ! A9 A(3,2,18) 124.8542 -DE/DX = 0.0 ! ! A10 A(2,3,4) 130.2955 -DE/DX = 0.0 ! ! A11 A(2,3,17) 113.9059 -DE/DX = 0.0 ! ! A12 A(4,3,17) 115.5174 -DE/DX = 0.0 ! ! A13 A(3,4,5) 133.3888 -DE/DX = 0.0 ! ! A14 A(3,4,16) 113.954 -DE/DX = 0.0 ! ! A15 A(5,4,16) 112.5557 -DE/DX = 0.0 ! ! A16 A(4,5,6) 116.1799 -DE/DX = 0.0 ! ! A17 A(4,5,10) 125.2336 -DE/DX = 0.0 ! ! A18 A(6,5,10) 118.541 -DE/DX = 0.0 ! ! A19 A(5,6,7) 121.0832 -DE/DX = 0.0 ! ! A20 A(5,6,15) 119.2757 -DE/DX = 0.0 ! ! A21 A(7,6,15) 119.6324 -DE/DX = 0.0 ! ! A22 A(6,7,8) 119.8956 -DE/DX = 0.0 ! ! A23 A(6,7,14) 119.8564 -DE/DX = 0.0 ! ! A24 A(8,7,14) 120.2424 -DE/DX = 0.0 ! ! A25 A(7,8,9) 119.5001 -DE/DX = 0.0 ! ! A26 A(7,8,13) 120.2139 -DE/DX = 0.0 ! ! A27 A(9,8,13) 120.2854 -DE/DX = 0.0 ! ! A28 A(8,9,10) 120.9273 -DE/DX = 0.0 ! ! A29 A(8,9,12) 119.8755 -DE/DX = 0.0 ! ! A30 A(10,9,12) 119.1938 -DE/DX = 0.0 ! ! A31 A(5,10,9) 120.0181 -DE/DX = 0.0 ! ! A32 A(5,10,11) 119.4407 -DE/DX = 0.0 ! ! A33 A(9,10,11) 120.5399 -DE/DX = 0.0 ! ! D1 D(19,1,2,3) -178.9437 -DE/DX = 0.0 ! ! D2 D(19,1,2,18) 1.3262 -DE/DX = 0.0 ! ! D3 D(20,1,2,3) -58.0195 -DE/DX = 0.0 ! ! D4 D(20,1,2,18) 122.2504 -DE/DX = 0.0 ! ! D5 D(21,1,2,3) 60.5835 -DE/DX = 0.0 ! ! D6 D(21,1,2,18) -119.1466 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 151.5963 -DE/DX = 0.0 ! ! D8 D(1,2,3,17) -21.9451 -DE/DX = 0.0 ! ! D9 D(18,2,3,4) -28.6867 -DE/DX = 0.0 ! ! D10 D(18,2,3,17) 157.7718 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 1.9403 -DE/DX = 0.0 ! ! D12 D(2,3,4,16) -174.038 -DE/DX = 0.0 ! ! D13 D(17,3,4,5) 175.3972 -DE/DX = 0.0 ! ! D14 D(17,3,4,16) -0.5811 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) -152.365 -DE/DX = 0.0 ! ! D16 D(3,4,5,10) 30.1366 -DE/DX = 0.0 ! ! D17 D(16,4,5,6) 23.6553 -DE/DX = 0.0 ! ! D18 D(16,4,5,10) -153.843 -DE/DX = 0.0 ! ! D19 D(4,5,6,7) -179.9806 -DE/DX = 0.0 ! ! D20 D(4,5,6,15) 1.0976 -DE/DX = 0.0 ! ! D21 D(10,5,6,7) -2.3066 -DE/DX = 0.0 ! ! D22 D(10,5,6,15) 178.7717 -DE/DX = 0.0 ! ! D23 D(4,5,10,9) 179.1955 -DE/DX = 0.0 ! ! D24 D(4,5,10,11) -1.2257 -DE/DX = 0.0 ! ! D25 D(6,5,10,9) 1.7512 -DE/DX = 0.0 ! ! D26 D(6,5,10,11) -178.6701 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) 1.5701 -DE/DX = 0.0 ! ! D28 D(5,6,7,14) -179.2871 -DE/DX = 0.0 ! ! D29 D(15,6,7,8) -179.512 -DE/DX = 0.0 ! ! D30 D(15,6,7,14) -0.3692 -DE/DX = 0.0 ! ! D31 D(6,7,8,9) -0.2534 -DE/DX = 0.0 ! ! D32 D(6,7,8,13) 179.4594 -DE/DX = 0.0 ! ! D33 D(14,7,8,9) -179.3928 -DE/DX = 0.0 ! ! D34 D(14,7,8,13) 0.32 -DE/DX = 0.0 ! ! D35 D(7,8,9,10) -0.2807 -DE/DX = 0.0 ! ! D36 D(7,8,9,12) 179.0432 -DE/DX = 0.0 ! ! D37 D(13,8,9,10) -179.9933 -DE/DX = 0.0 ! ! D38 D(13,8,9,12) -0.6694 -DE/DX = 0.0 ! ! D39 D(8,9,10,5) -0.4895 -DE/DX = 0.0 ! ! D40 D(8,9,10,11) 179.9364 -DE/DX = 0.0 ! ! D41 D(12,9,10,5) -179.8179 -DE/DX = 0.0 ! ! 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ONLY A FOOL KNOWS EVERYTHING. -- THE CHEMIST ANALYST, SEPTEMBER 1946 Job cpu time: 0 days 5 hours 5 minutes 44.1 seconds. File lengths (MBytes): RWF= 7935 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 16 15:15:21 2018.