Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3900. 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: EM64W-G09RevD.01 13-Apr-2013 09-Nov-2014 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\wd812\Desktop\new\Files\endo_opt+freq_QST2.chk Default route: MaxDisk=10GB ------------------------------------------ # opt=qst2 freq hf/3-21g geom=connectivity ------------------------------------------ 1/5=1,18=20,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------- Endo_opt+freq ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -4.74179 -1.72284 -2.54334 C -4.7418 -0.15712 -2.54341 C -4.86315 0.32079 -3.74628 C -6.19068 -0.15958 -4.46595 C -6.19076 -1.72071 -4.4656 C -4.86308 -2.20088 -3.74615 C -3.00363 -1.91236 -5.25754 C -3.00359 -0.61236 -5.25758 C -1.66434 -0.11173 -4.65564 O -0.9536 -1.26237 -4.37309 C -1.66433 -2.413 -4.65561 H -4.65485 -2.32427 -1.66145 H -4.65481 0.44441 -1.6616 H -4.83215 1.3994 -3.70743 H -7.0273 0.21844 -3.89411 H -6.27869 0.22359 -5.4762 H -7.02711 -2.09833 -3.8931 H -6.27935 -2.10433 -5.47561 H -4.8319 -3.27948 -3.70718 H -3.07574 -2.33469 -6.25088 H -3.07572 -0.1901 -6.25096 O -1.23554 0.97274 -4.42193 O -1.23546 -3.49748 -4.42207 Add virtual bond connecting atoms C7 and C6 Dist= 4.56D+00. Add virtual bond connecting atoms C8 and C3 Dist= 4.86D+00. ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.08474 -1.67973 0.00005 C -0.08475 -0.36017 0. C -0.22278 0.27367 -1.36826 C -1.54197 -0.23955 -2.00524 C -1.54205 -1.80068 -2.00488 C -0.22271 -2.31371 -1.36812 C 0.93556 -1.78751 -2.25416 C 0.9356 -0.25254 -2.25422 C 2.27486 0.1306 -1.65227 O 2.98559 -1.02004 -1.36971 C 2.27487 -2.17067 -1.65224 H 0.00219 -2.28116 0.88194 H 0.00224 0.24136 0.88181 H -0.19178 1.35228 -1.32941 H -2.37859 0.13847 -1.43339 H -1.62998 0.14362 -3.01549 H -2.3784 -2.1783 -1.43239 H -1.63064 -2.1843 -3.0149 H -0.19153 -3.39232 -1.32915 H 0.86345 -2.20984 -3.24751 H 0.86347 0.16972 -3.24759 O 2.70366 1.21507 -1.41855 O 2.70374 -3.25515 -1.4187 Iteration 1 RMS(Cart)= 0.05736250 RMS(Int)= 0.49456887 Iteration 2 RMS(Cart)= 0.04051971 RMS(Int)= 0.49054914 Iteration 3 RMS(Cart)= 0.03997786 RMS(Int)= 0.48794182 Iteration 4 RMS(Cart)= 0.03933828 RMS(Int)= 0.48654741 Iteration 5 RMS(Cart)= 0.01033534 RMS(Int)= 0.48627054 Iteration 6 RMS(Cart)= 0.00018947 RMS(Int)= 0.48620928 Iteration 7 RMS(Cart)= 0.00003938 RMS(Int)= 0.48619278 Iteration 8 RMS(Cart)= 0.00001071 RMS(Int)= 0.48618824 Iteration 9 RMS(Cart)= 0.00000307 RMS(Int)= 0.48618697 Iteration 10 RMS(Cart)= 0.00000090 RMS(Int)= 0.48618662 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.48618651 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.48618648 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.48618648 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.48618647 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.48618647 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.48618647 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.48618647 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.48618647 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.48618647 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.9588 2.7381 -0.2326 -0.2206 0.9486 2 2.4566 2.6629 0.2024 0.2063 1.0191 3 2.0239 2.0239 0.0000 0.0000 4 2.4566 2.6642 0.2024 0.2075 1.0252 5 2.0239 2.0239 0.0000 0.0000 6 2.9945 2.9718 -0.0306 -0.0227 0.7425 7 4.8595 3.8843 -0.9648 -0.9751 1.0107 8 2.0404 2.0404 0.0000 0.0000 9 2.9501 2.9748 0.0000 0.0247 10 2.0439 2.0439 0.0000 0.0000 11 2.0486 2.0486 0.0000 0.0000 12 2.9944 2.9706 -0.0306 -0.0238 0.7793 13 2.0439 2.0439 0.0000 0.0000 14 2.0485 2.0485 0.0000 0.0000 15 4.5609 3.7352 -0.8156 -0.8257 1.0124 16 2.0405 2.0405 0.0000 0.0000 17 2.4566 2.6144 0.2220 0.1577 0.7106 18 2.9316 2.8908 -0.0320 -0.0408 1.2765 19 2.0443 2.0443 0.0000 0.0000 20 2.9316 2.8914 -0.0320 -0.0401 1.2552 21 2.0443 2.0443 0.0000 0.0000 22 2.6109 2.6341 0.0000 0.0232 23 2.2476 2.2476 0.0000 0.0000 24 2.6109 2.6338 0.0000 0.0229 25 2.2476 2.2476 0.0000 0.0000 26 1.9473 1.9549 0.0277 0.0075 0.2722 27 2.1671 2.1771 0.0000 0.0100 28 2.1687 2.1512 -0.0277 -0.0176 0.6346 29 1.9473 1.9560 0.0277 0.0087 0.3154 30 2.1671 2.1765 0.0000 0.0094 31 2.1687 2.1506 -0.0277 -0.0182 0.6560 32 1.9682 1.9885 -0.0411 0.0203 -0.4932 33 1.9208 1.8976 -0.0194 -0.0232 1.1966 34 1.9084 1.9102 0.0277 0.0018 0.0638 35 1.8017 1.8277 0.0307 0.0259 0.8439 36 1.9211 1.9185 0.0140 -0.0026 -0.1858 37 1.9421 1.9194 -0.0132 -0.0228 1.7256 38 1.8787 1.8725 0.0145 -0.0063 -0.4321 39 1.8775 1.8956 0.0121 0.0181 1.4980 40 1.9650 1.9449 -0.0266 -0.0201 0.7578 41 1.9277 1.9258 0.0000 -0.0019 42 1.9323 1.9462 0.0000 0.0139 43 1.8822 1.8788 0.0000 -0.0034 44 1.8787 1.8713 0.0145 -0.0074 -0.5114 45 1.9276 1.9262 0.0000 -0.0014 46 1.9323 1.9464 0.0000 0.0141 47 1.8773 1.8965 0.0121 0.0191 1.5843 48 1.9652 1.9447 -0.0266 -0.0205 0.7713 49 1.8822 1.8786 0.0000 -0.0036 50 1.9680 1.9891 -0.0411 0.0211 -0.5136 51 2.0528 1.9658 -0.0854 -0.0870 1.0193 52 1.9084 1.9072 0.0277 -0.0012 -0.0451 53 1.9018 1.8813 -0.0192 -0.0205 1.0651 54 1.9212 1.9189 0.0140 -0.0023 -0.1671 55 1.6909 1.7912 0.1124 0.1003 0.8926 56 1.6907 1.7906 0.1132 0.1000 0.8828 57 1.9645 1.9524 -0.0197 -0.0120 0.6125 58 2.0680 1.9937 -0.0738 -0.0743 1.0065 59 1.8994 1.8846 -0.0367 -0.0147 0.4021 60 1.9718 2.0192 0.0000 0.0474 61 1.8628 1.8245 0.0192 -0.0382 -1.9869 62 1.9421 1.9143 -0.0125 -0.0278 2.2200 63 1.8537 1.8991 0.0358 0.0454 1.2701 64 1.9282 1.9225 -0.0039 -0.0056 65 1.8994 1.8824 -0.0367 -0.0170 0.4641 66 1.9718 2.0184 0.0000 0.0466 67 1.8628 1.8217 0.0192 -0.0411 -2.1353 68 1.8283 1.8424 0.0367 0.0141 0.3844 69 2.3210 2.2957 -0.0366 -0.0252 0.6888 70 2.1338 2.1449 0.0000 0.0111 71 1.9683 1.9725 0.0000 0.0042 72 1.8283 1.8414 0.0367 0.0131 0.3566 73 2.3209 2.2962 -0.0366 -0.0247 0.6752 74 2.1338 2.1454 0.0000 0.0116 75 0.0000 0.0000 0.0000 0.0000 76 3.1394 3.1299 0.0000 -0.0095 77 -3.1393 -3.1301 0.0000 0.0092 78 0.0001 -0.0002 0.0000 -0.0003 79 -1.0248 -1.0134 0.0081 0.0115 80 1.2111 1.1369 -0.1059 -0.0742 0.7005 81 3.1150 3.1156 -0.0003 0.0006 82 2.1145 2.1170 0.0081 0.0025 83 -1.9327 -2.0159 -0.1059 -0.0832 0.7858 84 -0.0289 -0.0372 -0.0002 -0.0084 85 1.0246 1.0113 -0.0081 -0.0133 86 -0.9768 -1.0194 -0.0113 -0.0426 3.7722 87 -3.1151 -3.1163 0.0003 -0.0011 88 -2.1147 -2.1187 -0.0081 -0.0040 89 2.1670 2.1337 -0.0113 -0.0333 2.9377 90 0.0287 0.0369 0.0002 0.0082 91 -0.9859 -0.9651 0.0175 0.0208 1.1903 92 1.0915 1.1165 0.0327 0.0249 0.7622 93 -3.1204 -3.1000 0.0247 0.0204 0.8244 94 1.0863 1.1059 -0.0086 0.0196 95 -3.1194 -3.0957 0.0067 0.0238 96 -1.0482 -1.0290 -0.0013 0.0192 97 -3.1223 -3.1162 0.0012 0.0060 98 -1.0448 -1.0346 0.0164 0.0102 0.6186 99 1.0265 1.0321 0.0084 0.0056 100 0.9738 0.9953 -0.0130 0.0214 -1.6427 101 -1.0906 -1.0601 0.0172 0.0305 1.7742 102 -3.1043 -3.0472 3.1166 0.0571 0.0183 103 -1.1310 -1.1363 0.0280 -0.0053 -0.1891 104 3.0877 3.0916 -3.0833 0.0038 -0.0012 105 1.0740 1.1044 0.0161 0.0304 1.8903 106 3.0922 3.0864 0.0002 -0.0057 107 1.0277 1.0311 0.0305 0.0034 0.1107 108 -0.9860 -0.9561 -0.0117 0.0299 -2.5643 109 -0.0003 -0.0012 0.0000 -0.0009 110 2.0445 2.0615 0.0235 0.0169 0.7222 111 -2.1551 -2.1345 0.0235 0.0206 0.8781 112 -2.0454 -2.0634 -0.0235 -0.0179 0.7635 113 -0.0006 -0.0006 0.0000 -0.0001 114 2.0830 2.0866 0.0000 0.0036 115 2.1542 2.1329 -0.0235 -0.0214 0.9107 116 -2.0841 -2.0876 0.0000 -0.0035 117 -0.0005 -0.0004 0.0000 0.0001 118 0.9865 0.9687 -0.0175 -0.0178 1.0193 119 -1.3262 -1.2269 0.1288 0.0994 0.7716 120 3.1227 3.1165 -0.0012 -0.0062 121 -1.0908 -1.1133 -0.0327 -0.0224 0.6859 122 2.8796 2.9744 0.1135 0.0947 0.8344 123 1.0454 1.0346 -0.0164 -0.0108 0.6584 124 3.1210 3.1030 -0.0247 -0.0181 0.7320 125 0.8083 0.9074 0.1215 0.0991 0.8152 126 -1.0259 -1.0324 -0.0084 -0.0064 127 -1.0690 -1.0386 0.0607 0.0304 0.5011 128 0.9155 0.9773 0.0704 0.0618 0.8775 129 3.1050 3.0455 -3.1170 -0.0595 0.0191 130 1.1981 1.1707 -0.0615 -0.0274 0.4456 131 -3.1006 -3.0966 3.0898 0.0040 0.0013 132 -0.9110 -1.0283 -0.0976 -0.1173 1.2022 133 -3.0950 -3.0872 0.0013 0.0078 134 -1.1106 -1.0714 0.0110 0.0392 3.5635 135 1.0790 0.9969 -0.0348 -0.0821 2.3594 136 0.0000 0.0004 0.0000 0.0005 137 2.0367 2.0662 0.0147 0.0295 2.0003 138 -2.1808 -2.1862 0.0147 -0.0054 -0.3629 139 -2.0368 -2.0639 -0.0148 -0.0271 1.8353 140 -0.0001 0.0018 0.0000 0.0019 141 2.0657 2.0327 0.0000 -0.0329 142 2.1808 2.1829 -0.0148 0.0021 -0.1389 143 -2.0657 -2.0346 0.0000 0.0311 144 0.0000 -0.0038 0.0000 -0.0038 145 -1.8781 -1.9886 -0.1042 -0.1106 1.0611 146 1.2459 1.1337 -0.1026 -0.1122 1.0938 147 -0.0251 -0.0310 -0.0003 -0.0059 148 3.0989 3.0914 0.0013 -0.0075 149 2.1079 2.1282 -0.0103 0.0203 -1.9653 150 -1.0512 -1.0326 -0.0087 0.0186 151 2.1177 2.1034 -0.0156 -0.0143 0.9190 152 -1.0061 -1.0165 -0.0172 -0.0104 0.6055 153 0.0252 0.0279 0.0003 0.0027 154 -3.0986 -3.0919 -0.0013 0.0066 155 -2.1079 -2.1276 0.0103 -0.0197 -1.9037 156 1.0515 1.0357 0.0087 -0.0158 157 -0.0431 -0.0503 -0.0010 -0.0072 158 3.0831 3.0719 0.0000 -0.0112 159 0.0431 0.0514 0.0010 0.0083 160 -3.0833 -3.0731 0.0000 0.0102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.449 1.5657 1.3196 estimate D2E/DX2 ! ! R2 R(1,6) 1.4092 1.3 1.5142 estimate D2E/DX2 ! ! R3 R(1,12) 1.071 1.071 1.071 estimate D2E/DX2 ! ! R4 R(2,3) 1.4098 1.3 1.5142 estimate D2E/DX2 ! ! R5 R(2,13) 1.071 1.071 1.071 estimate D2E/DX2 ! ! R6 R(3,4) 1.5726 1.5846 1.5522 estimate D2E/DX2 ! ! R7 R(3,8) 2.0555 2.5715 1.5504 estimate D2E/DX2 ! ! R8 R(3,14) 1.0798 1.0798 1.0798 estimate D2E/DX2 ! ! R9 R(4,5) 1.5742 1.5611 1.5611 estimate D2E/DX2 ! ! R10 R(4,15) 1.0816 1.0816 1.0816 estimate D2E/DX2 ! ! R11 R(4,16) 1.0841 1.0841 1.0841 estimate D2E/DX2 ! ! R12 R(5,6) 1.572 1.5846 1.5522 estimate D2E/DX2 ! ! R13 R(5,17) 1.0816 1.0816 1.0816 estimate D2E/DX2 ! ! R14 R(5,18) 1.084 1.084 1.084 estimate D2E/DX2 ! ! R15 R(6,7) 1.9766 2.4135 1.5503 estimate D2E/DX2 ! ! R16 R(6,19) 1.0798 1.0798 1.0798 estimate D2E/DX2 ! ! R17 R(7,8) 1.3835 1.3 1.535 estimate D2E/DX2 ! ! R18 R(7,11) 1.5298 1.5514 1.5175 estimate D2E/DX2 ! ! R19 R(7,20) 1.0818 1.0818 1.0818 estimate D2E/DX2 ! ! R20 R(8,9) 1.5301 1.5513 1.5175 estimate D2E/DX2 ! ! R21 R(8,21) 1.0818 1.0818 1.0818 estimate D2E/DX2 ! ! R22 R(9,10) 1.3939 1.3816 1.3816 estimate D2E/DX2 ! ! R23 R(9,22) 1.1894 1.1894 1.1894 estimate D2E/DX2 ! ! R24 R(10,11) 1.3937 1.3816 1.3816 estimate D2E/DX2 ! ! R25 R(11,23) 1.1894 1.1894 1.1894 estimate D2E/DX2 ! ! A1 A(2,1,6) 112.0047 111.5724 114.7491 estimate D2E/DX2 ! ! A2 A(2,1,12) 124.7396 124.1674 124.1669 estimate D2E/DX2 ! ! A3 A(6,1,12) 123.2522 124.2601 121.0838 estimate D2E/DX2 ! ! A4 A(1,2,3) 112.0725 111.5718 114.7476 estimate D2E/DX2 ! ! A5 A(1,2,13) 124.7056 124.168 124.1684 estimate D2E/DX2 ! ! A6 A(3,2,13) 123.2183 124.2601 121.0839 estimate D2E/DX2 ! ! A7 A(2,3,4) 113.9302 112.7674 108.0521 estimate D2E/DX2 ! ! A8 A(2,3,8) 108.7223 110.0531 107.8287 estimate D2E/DX2 ! ! A9 A(2,3,14) 109.4466 109.3454 112.5205 estimate D2E/DX2 ! ! A10 A(4,3,8) 104.718 103.2318 106.7541 estimate D2E/DX2 ! ! A11 A(4,3,14) 109.9234 110.0728 111.6818 estimate D2E/DX2 ! ! A12 A(8,3,14) 109.9719 111.2767 109.7644 estimate D2E/DX2 ! ! A13 A(3,4,5) 107.2837 107.6427 109.3043 estimate D2E/DX2 ! ! A14 A(3,4,15) 108.6099 107.5744 108.9569 estimate D2E/DX2 ! ! A15 A(3,4,16) 111.436 112.5889 109.5462 estimate D2E/DX2 ! ! A16 A(5,4,15) 110.3398 110.4472 110.4472 estimate D2E/DX2 ! ! A17 A(5,4,16) 111.5068 110.7118 110.7118 estimate D2E/DX2 ! ! A18 A(15,4,16) 107.6453 107.841 107.841 estimate D2E/DX2 ! ! A19 A(4,5,6) 107.2186 107.6431 109.3033 estimate D2E/DX2 ! ! A20 A(4,5,17) 110.3636 110.4445 110.4445 estimate D2E/DX2 ! ! A21 A(4,5,18) 111.5194 110.7121 110.7121 estimate D2E/DX2 ! ! A22 A(6,5,17) 108.6608 107.5642 108.9486 estimate D2E/DX2 ! ! A23 A(6,5,18) 111.4248 112.5981 109.5555 estimate D2E/DX2 ! ! A24 A(17,5,18) 107.6366 107.8435 107.8435 estimate D2E/DX2 ! ! A25 A(1,6,5) 113.9685 112.7576 108.0429 estimate D2E/DX2 ! ! A26 A(1,6,7) 112.6296 117.6171 107.8313 estimate D2E/DX2 ! ! A27 A(1,6,19) 109.2725 109.3441 112.5192 estimate D2E/DX2 ! ! A28 A(5,6,7) 107.7913 108.9643 106.7616 estimate D2E/DX2 ! ! A29 A(5,6,19) 109.9427 110.0771 111.6857 estimate D2E/DX2 ! ! A30 A(7,6,19) 102.6279 96.8787 109.7613 estimate D2E/DX2 ! ! A31 A(6,7,8) 102.5953 96.8682 109.8436 estimate D2E/DX2 ! ! A32 A(6,7,11) 111.8654 112.5552 110.3027 estimate D2E/DX2 ! ! A33 A(6,7,20) 114.2312 118.4891 110.0283 estimate D2E/DX2 ! ! A34 A(8,7,11) 107.9816 108.8264 104.6242 estimate D2E/DX2 ! ! A35 A(8,7,20) 115.6934 112.9769 112.9769 estimate D2E/DX2 ! ! A36 A(11,7,20) 104.5377 106.7285 108.9337 estimate D2E/DX2 ! ! A37 A(3,8,7) 109.6802 111.2743 109.8382 estimate D2E/DX2 ! ! A38 A(3,8,9) 108.8105 106.2085 110.3058 estimate D2E/DX2 ! ! A39 A(3,8,21) 110.1539 110.4758 110.0255 estimate D2E/DX2 ! ! A40 A(7,8,9) 107.8527 108.8278 104.6256 estimate D2E/DX2 ! ! A41 A(7,8,21) 115.6456 112.9769 112.9769 estimate D2E/DX2 ! ! A42 A(9,8,21) 104.3776 106.7323 108.9378 estimate D2E/DX2 ! ! A43 A(8,9,10) 105.5623 104.755 108.9559 estimate D2E/DX2 ! ! A44 A(8,9,22) 131.5348 132.9807 128.7821 estimate D2E/DX2 ! ! A45 A(10,9,22) 122.8913 122.2567 122.2567 estimate D2E/DX2 ! ! A46 A(9,10,11) 113.0168 112.776 112.776 estimate D2E/DX2 ! ! A47 A(7,11,10) 105.5037 104.7547 108.9555 estimate D2E/DX2 ! ! A48 A(7,11,23) 131.563 132.9804 128.7818 estimate D2E/DX2 ! ! A49 A(10,11,23) 122.9242 122.2575 122.2575 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0022 0.0023 0.0024 estimate D2E/DX2 ! ! D2 D(6,1,2,13) 179.3299 179.8755 179.8755 estimate D2E/DX2 ! ! D3 D(12,1,2,3) -179.3415 -179.8687 -179.8688 estimate D2E/DX2 ! ! D4 D(12,1,2,13) -0.0138 0.0045 0.0043 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -58.0608 -58.7181 -57.7943 estimate D2E/DX2 ! ! D6 D(2,1,6,7) 65.1418 69.3935 57.2547 estimate D2E/DX2 ! ! D7 D(2,1,6,19) 178.5122 178.4753 178.4425 estimate D2E/DX2 ! ! D8 D(12,1,6,5) 121.2943 121.1528 122.0813 estimate D2E/DX2 ! ! D9 D(12,1,6,7) -115.5031 -110.7356 -122.8697 estimate D2E/DX2 ! ! D10 D(12,1,6,19) -2.1327 -1.6537 -1.6819 estimate D2E/DX2 ! ! D11 D(1,2,3,4) 57.9441 58.7072 57.7827 estimate D2E/DX2 ! ! D12 D(1,2,3,8) -58.4079 -55.9664 -57.2609 estimate D2E/DX2 ! ! D13 D(1,2,3,14) -178.5484 -178.484 -178.4517 estimate D2E/DX2 ! ! D14 D(13,2,3,4) -121.3953 -121.1659 -122.0947 estimate D2E/DX2 ! ! D15 D(13,2,3,8) 122.2528 124.1605 122.8618 estimate D2E/DX2 ! ! D16 D(13,2,3,14) 2.1123 1.6429 1.6709 estimate D2E/DX2 ! ! D17 D(2,3,4,5) -55.2987 -56.4905 -54.4881 estimate D2E/DX2 ! ! D18 D(2,3,4,15) 63.9684 62.5394 66.289 estimate D2E/DX2 ! ! D19 D(2,3,4,16) -177.6187 -178.7852 -175.9553 estimate D2E/DX2 ! ! D20 D(8,3,4,5) 63.3638 62.24 61.2601 estimate D2E/DX2 ! ! D21 D(8,3,4,15) -177.369 -178.7301 -177.9628 estimate D2E/DX2 ! ! D22 D(8,3,4,16) -58.9561 -60.0547 -60.2071 estimate D2E/DX2 ! ! D23 D(14,3,4,5) -178.5474 -178.8919 -178.7584 estimate D2E/DX2 ! ! D24 D(14,3,4,15) -59.2803 -59.862 -57.9813 estimate D2E/DX2 ! ! D25 D(14,3,4,16) 59.1327 58.8135 59.7745 estimate D2E/DX2 ! ! D26 D(2,3,8,7) 57.0245 55.797 54.3024 estimate D2E/DX2 ! ! D27 D(2,3,8,9) -60.737 -62.4873 -60.5142 estimate D2E/DX2 ! ! D28 D(2,3,8,21) -174.5935 -177.8649 179.2751 estimate D2E/DX2 ! ! D29 D(4,3,8,7) -65.1054 -64.8023 -61.5953 estimate D2E/DX2 ! ! D30 D(4,3,8,9) 177.1331 176.9135 -176.4119 estimate D2E/DX2 ! ! D31 D(4,3,8,21) 63.2765 61.5359 63.3775 estimate D2E/DX2 ! ! D32 D(14,3,8,7) 176.8388 177.1681 177.1963 estimate D2E/DX2 ! ! D33 D(14,3,8,9) 59.0773 58.8838 62.3797 estimate D2E/DX2 ! ! D34 D(14,3,8,21) -54.7793 -56.4938 -57.831 estimate D2E/DX2 ! ! D35 D(3,4,5,6) -0.0713 -0.0187 -0.0195 estimate D2E/DX2 ! ! D36 D(3,4,5,17) 118.1149 117.144 119.8324 estimate D2E/DX2 ! ! D37 D(3,4,5,18) -122.298 -123.4783 -120.7899 estimate D2E/DX2 ! ! D38 D(15,4,5,6) -118.2215 -117.1949 -119.8841 estimate D2E/DX2 ! ! D39 D(15,4,5,17) -0.0353 -0.0321 -0.0321 estimate D2E/DX2 ! ! D40 D(15,4,5,18) 119.5518 119.3455 119.3455 estimate D2E/DX2 ! ! D41 D(16,4,5,6) 122.2046 123.4291 120.7399 estimate D2E/DX2 ! ! D42 D(16,4,5,17) -119.6092 -119.4082 -119.4082 estimate D2E/DX2 ! ! D43 D(16,4,5,18) -0.0221 -0.0306 -0.0306 estimate D2E/DX2 ! ! D44 D(4,5,6,1) 55.5004 56.5209 54.5186 estimate D2E/DX2 ! ! D45 D(4,5,6,7) -70.2949 -75.9875 -61.232 estimate D2E/DX2 ! ! D46 D(4,5,6,19) 178.5632 178.9168 178.7833 estimate D2E/DX2 ! ! D47 D(17,5,6,1) -63.7863 -62.5005 -66.2495 estimate D2E/DX2 ! ! D48 D(17,5,6,7) 170.4184 164.9911 178.0 estimate D2E/DX2 ! ! D49 D(17,5,6,19) 59.2765 59.8954 58.0153 estimate D2E/DX2 ! ! D50 D(18,5,6,1) 177.7861 178.8221 175.9913 estimate D2E/DX2 ! ! D51 D(18,5,6,7) 51.9907 46.3137 60.2408 estimate D2E/DX2 ! ! D52 D(18,5,6,19) -59.1511 -58.7819 -59.7439 estimate D2E/DX2 ! ! D53 D(1,6,7,8) -59.5072 -61.2501 -54.2941 estimate D2E/DX2 ! ! D54 D(1,6,7,11) 55.9927 52.4521 60.5222 estimate D2E/DX2 ! ! D55 D(1,6,7,20) 174.4966 177.9046 -179.2724 estimate D2E/DX2 ! ! D56 D(5,6,7,8) 67.0763 68.6468 61.598 estimate D2E/DX2 ! ! D57 D(5,6,7,11) -177.4238 -177.651 176.4143 estimate D2E/DX2 ! ! D58 D(5,6,7,20) -58.9199 -52.1985 -63.3803 estimate D2E/DX2 ! ! D59 D(19,6,7,8) -176.8846 -177.3321 -177.1861 estimate D2E/DX2 ! ! D60 D(19,6,7,11) -61.3847 -63.6299 -62.3698 estimate D2E/DX2 ! ! D61 D(19,6,7,20) 57.1192 61.8226 57.8356 estimate D2E/DX2 ! ! D62 D(6,7,8,3) 0.0256 -0.0028 -0.0049 estimate D2E/DX2 ! ! D63 D(6,7,8,9) 118.3824 116.6924 118.3822 estimate D2E/DX2 ! ! D64 D(6,7,8,21) -125.2575 -124.9509 -123.2611 estimate D2E/DX2 ! ! D65 D(11,7,8,3) -118.251 -116.6984 -118.3904 estimate D2E/DX2 ! ! D66 D(11,7,8,9) 0.1058 -0.0032 -0.0032 estimate D2E/DX2 ! ! D67 D(11,7,8,21) 116.4659 118.3535 118.3535 estimate D2E/DX2 ! ! D68 D(20,7,8,3) 125.0682 124.9507 123.2587 estimate D2E/DX2 ! ! D69 D(20,7,8,9) -116.575 -118.3541 -118.3541 estimate D2E/DX2 ! ! D70 D(20,7,8,21) -0.2149 0.0026 0.0026 estimate D2E/DX2 ! ! D71 D(6,7,11,10) -113.9411 -107.6064 -119.5458 estimate D2E/DX2 ! ! D72 D(6,7,11,23) 64.9561 71.3859 59.6295 estimate D2E/DX2 ! ! D73 D(8,7,11,10) -1.7759 -1.4406 -1.4729 estimate D2E/DX2 ! ! D74 D(8,7,11,23) 177.1214 177.5517 177.7024 estimate D2E/DX2 ! ! D75 D(20,7,11,10) 121.9391 120.776 119.5924 estimate D2E/DX2 ! ! D76 D(20,7,11,23) -59.1636 -60.2317 -61.2323 estimate D2E/DX2 ! ! D77 D(3,8,9,10) 120.5138 121.3354 119.5473 estimate D2E/DX2 ! ! D78 D(3,8,9,22) -58.2425 -57.6453 -59.6177 estimate D2E/DX2 ! ! D79 D(7,8,9,10) 1.6008 1.4459 1.4784 estimate D2E/DX2 ! ! D80 D(7,8,9,22) -177.1555 -177.5349 -177.6866 estimate D2E/DX2 ! ! D81 D(21,8,9,10) -121.9009 -120.7738 -119.5898 estimate D2E/DX2 ! ! D82 D(21,8,9,22) 59.3428 60.2454 61.2452 estimate D2E/DX2 ! ! D83 D(8,9,10,11) -2.8818 -2.4691 -2.5811 estimate D2E/DX2 ! ! D84 D(22,9,10,11) 176.0095 176.6492 176.6492 estimate D2E/DX2 ! ! D85 D(9,10,11,7) 2.9422 2.4673 2.5789 estimate D2E/DX2 ! ! D86 D(9,10,11,23) -176.0749 -176.6609 -176.6609 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.555065 -1.709056 -2.569585 2 6 0 -4.521278 -0.260587 -2.586944 3 6 0 -4.703949 0.258082 -3.885103 4 6 0 -6.050144 -0.186122 -4.565899 5 6 0 -6.087318 -1.759744 -4.545986 6 6 0 -4.762353 -2.247797 -3.855088 7 6 0 -3.264150 -1.871271 -5.088159 8 6 0 -3.229483 -0.488361 -5.107351 9 6 0 -1.868652 -0.045686 -4.565752 10 8 0 -1.172781 -1.222864 -4.295539 11 6 0 -1.929184 -2.369460 -4.531527 12 1 0 -4.447931 -2.311529 -1.690633 13 1 0 -4.385855 0.356599 -1.722226 14 1 0 -4.645942 1.335801 -3.853073 15 1 0 -6.875315 0.216685 -3.994339 16 1 0 -6.129974 0.200557 -5.575489 17 1 0 -6.929768 -2.108988 -3.964487 18 1 0 -6.186301 -2.167838 -5.545386 19 1 0 -4.753673 -3.325869 -3.795349 20 1 0 -3.352117 -2.351674 -6.053441 21 1 0 -3.290350 -0.032019 -6.086304 22 8 0 -1.415172 1.034400 -4.360007 23 8 0 -1.532619 -3.465535 -4.295042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448967 0.000000 3 C 2.371157 1.409823 0.000000 4 C 2.922304 2.501847 1.572590 0.000000 5 C 2.501305 2.921951 2.534185 1.574187 0.000000 6 C 1.409159 2.369664 2.506739 2.532620 1.571963 7 C 2.834783 3.229667 2.838047 3.297612 2.876919 8 C 3.112478 2.841314 2.055509 2.888018 3.177855 9 C 3.737418 3.316366 2.931632 4.183850 4.553627 10 O 3.828204 3.880426 3.851078 4.993656 4.950114 11 C 3.343741 3.866226 3.875715 4.663739 4.202623 12 H 1.070984 2.239445 3.388826 3.918111 3.338427 13 H 2.239102 1.070979 2.188362 3.339293 3.917589 14 H 3.305565 2.041343 1.079755 2.190012 3.484264 15 H 3.334961 2.783889 2.174506 1.081592 2.198074 16 H 3.893895 3.425195 2.212298 1.084051 2.214605 17 H 2.782968 3.333921 3.250168 2.198374 1.081589 18 H 3.424442 3.893878 3.292263 2.214754 1.084038 19 H 2.038634 3.303059 3.585419 3.483188 2.189705 20 H 3.741296 4.213808 3.652392 3.765867 3.178699 21 H 4.096251 3.716578 2.632055 3.154655 3.630516 22 O 4.537740 3.803766 3.412369 4.797398 5.447088 23 O 3.898410 4.703336 4.908229 5.588914 4.870111 6 7 8 9 10 6 C 0.000000 7 C 1.976575 0.000000 8 C 2.648295 1.383477 0.000000 9 C 3.705110 2.356498 1.530082 0.000000 10 O 3.758924 2.328626 2.329926 1.393915 0.000000 11 C 2.915342 1.529760 2.358153 2.324814 1.393743 12 H 2.188102 3.624686 4.059866 4.478061 4.324041 13 H 3.387290 4.189407 3.675626 3.818872 4.409137 14 H 3.585489 3.704065 2.628143 3.182728 4.336518 15 H 3.249257 4.312368 3.876593 5.045991 5.889135 16 H 3.290076 3.569721 3.017715 4.386236 5.313958 17 H 2.174609 3.841341 4.198176 5.498511 5.834184 18 H 2.211589 2.972536 3.428599 4.909715 5.252663 19 H 1.079761 2.450693 3.477924 4.435816 4.182775 20 H 2.613869 1.081801 2.093338 3.119530 3.018929 21 H 3.472001 2.092803 1.081805 2.081703 3.018119 22 O 4.715016 3.520205 2.483757 1.189353 2.271156 23 O 3.479602 2.483730 3.521756 3.446965 2.271356 11 12 13 14 15 11 C 0.000000 12 H 3.797120 0.000000 13 H 4.621559 2.669037 0.000000 14 H 4.644355 4.244805 2.359448 0.000000 15 H 5.607221 4.194177 3.373350 2.498496 0.000000 16 H 5.034032 4.922596 4.232486 2.541229 1.748093 17 H 5.039367 3.372084 4.192654 4.134592 2.326502 18 H 4.380822 4.231039 4.922493 4.184748 2.926848 19 H 3.071550 2.356309 4.241898 4.663272 4.134084 20 H 2.083572 4.498501 5.211793 4.484760 4.821753 21 H 3.119893 5.085084 4.516231 2.948878 4.158143 22 O 3.446722 5.245800 4.030169 3.284159 5.533130 23 O 1.189357 4.075993 5.419322 5.739421 6.495658 16 17 18 19 20 16 H 0.000000 17 H 2.927285 0.000000 18 H 2.369256 1.747985 0.000000 19 H 4.183155 2.498959 2.540883 0.000000 20 H 3.802474 4.149966 2.885223 2.830617 0.000000 21 H 2.894562 4.696943 3.638798 4.270742 2.320710 22 O 4.939843 6.359881 5.867122 5.520541 4.252643 23 O 6.017927 5.574828 4.990404 3.262574 2.764638 21 22 23 21 H 0.000000 22 O 2.762905 0.000000 23 O 4.252913 4.501936 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.183677 -0.717698 1.472738 2 6 0 -1.289709 0.727214 1.450595 3 6 0 -1.351907 1.233780 0.136394 4 6 0 -2.548241 0.664411 -0.710745 5 6 0 -2.433645 -0.905400 -0.685705 6 6 0 -1.168420 -1.265941 0.174691 7 6 0 0.433308 -0.736890 -0.855563 8 6 0 0.334792 0.642877 -0.878986 9 6 0 1.563812 1.213040 -0.167948 10 8 0 2.330388 0.107853 0.198001 11 6 0 1.726846 -1.105687 -0.126925 12 1 0 -1.133321 -1.312385 2.362018 13 1 0 -1.328844 1.349173 2.321589 14 1 0 -1.404210 2.311782 0.168754 15 1 0 -3.476106 0.980959 -0.253905 16 1 0 -2.533573 1.047843 -1.724615 17 1 0 -3.306320 -1.339037 -0.216415 18 1 0 -2.361491 -1.314854 -1.686845 19 1 0 -1.062212 -2.338356 0.241990 20 1 0 0.518966 -1.217445 -1.820976 21 1 0 0.357376 1.097295 -1.860462 22 8 0 1.878900 2.330962 0.088043 23 8 0 2.194558 -2.159215 0.166155 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2613012 0.7646129 0.5965771 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 802.0749263830 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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. NBasis= 137 RedAO= T EigKep= 3.88D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+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. Keep R1 ints in memory in canonical form, NReq=46075041. 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) = -605.575681151 A.U. after 15 cycles NFock= 15 Conv=0.57D-08 -V/T= 2.0030 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.52204 -20.47448 -20.47101 -11.35301 -11.35000 Alpha occ. eigenvalues -- -11.23289 -11.23034 -11.22590 -11.22492 -11.20944 Alpha occ. eigenvalues -- -11.20725 -11.20129 -11.20089 -1.50015 -1.43936 Alpha occ. eigenvalues -- -1.38738 -1.17609 -1.11441 -1.03613 -1.03047 Alpha occ. eigenvalues -- -0.93623 -0.86044 -0.84277 -0.83422 -0.78030 Alpha occ. eigenvalues -- -0.72844 -0.70230 -0.69674 -0.67834 -0.65295 Alpha occ. eigenvalues -- -0.64832 -0.62148 -0.60438 -0.59604 -0.58041 Alpha occ. eigenvalues -- -0.57878 -0.56465 -0.55424 -0.52817 -0.51318 Alpha occ. eigenvalues -- -0.49565 -0.46850 -0.45947 -0.45855 -0.43004 Alpha occ. eigenvalues -- -0.37311 -0.34885 Alpha virt. eigenvalues -- 0.08792 0.11563 0.15961 0.22459 0.24671 Alpha virt. eigenvalues -- 0.26495 0.27483 0.29358 0.30336 0.31654 Alpha virt. eigenvalues -- 0.32521 0.32812 0.35556 0.35958 0.36740 Alpha virt. eigenvalues -- 0.38076 0.39850 0.40854 0.42488 0.43729 Alpha virt. eigenvalues -- 0.44230 0.47799 0.51975 0.56227 0.57807 Alpha virt. eigenvalues -- 0.60438 0.66746 0.70534 0.82585 0.85768 Alpha virt. eigenvalues -- 0.88722 0.91997 0.95440 0.96555 0.98226 Alpha virt. eigenvalues -- 0.98516 1.00811 1.01115 1.01528 1.02596 Alpha virt. eigenvalues -- 1.04564 1.04854 1.06642 1.08859 1.10360 Alpha virt. eigenvalues -- 1.12185 1.14322 1.16546 1.19350 1.22399 Alpha virt. eigenvalues -- 1.23545 1.28607 1.29090 1.30527 1.32353 Alpha virt. eigenvalues -- 1.33063 1.33623 1.36374 1.36626 1.37072 Alpha virt. eigenvalues -- 1.37971 1.40883 1.41210 1.47581 1.51660 Alpha virt. eigenvalues -- 1.52808 1.57812 1.61368 1.72220 1.80531 Alpha virt. eigenvalues -- 1.81869 1.84401 1.89358 1.90074 1.93024 Alpha virt. eigenvalues -- 1.96224 2.00565 2.01611 2.02348 2.07051 Alpha virt. eigenvalues -- 2.12995 2.17943 2.34846 2.43762 2.55760 Alpha virt. eigenvalues -- 2.64223 3.27466 3.51707 3.66668 3.87617 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.340508 0.490965 -0.114274 0.001187 -0.106616 0.307185 2 C 0.490965 5.344625 0.300772 -0.106986 0.001474 -0.116241 3 C -0.114274 0.300772 5.441853 0.273985 -0.067189 -0.073516 4 C 0.001187 -0.106986 0.273985 5.444197 0.229362 -0.068899 5 C -0.106616 0.001474 -0.067189 0.229362 5.440611 0.274685 6 C 0.307185 -0.116241 -0.073516 -0.068899 0.274685 5.469348 7 C -0.033139 -0.008547 -0.026448 -0.002371 -0.033677 0.229783 8 C -0.014447 -0.032700 0.238399 -0.033054 -0.005822 -0.049007 9 C 0.001067 -0.001826 -0.015314 0.000187 -0.000045 0.003677 10 O 0.000052 -0.000045 0.000331 -0.000004 -0.000005 0.000304 11 C -0.001002 0.000712 0.002240 -0.000043 0.000249 -0.016224 12 H 0.400717 -0.024565 0.001964 -0.000039 0.001818 -0.033229 13 H -0.024095 0.398935 -0.033125 0.001796 -0.000044 0.002003 14 H 0.005007 -0.055005 0.400206 -0.036007 0.002894 0.000040 15 H 0.001027 -0.001059 -0.044403 0.386695 -0.039981 0.003229 16 H -0.000030 0.004006 -0.036601 0.384108 -0.036121 0.002620 17 H -0.000609 0.000911 0.003127 -0.039700 0.388215 -0.043305 18 H 0.003955 -0.000040 0.002547 -0.036232 0.383722 -0.036757 19 H -0.054195 0.005198 0.000224 0.003004 -0.035676 0.399151 20 H 0.000227 -0.000017 0.001016 -0.000043 -0.000703 -0.003205 21 H 0.000039 0.000205 -0.004628 -0.000670 -0.000029 0.001754 22 O 0.000018 -0.000110 -0.000267 0.000006 0.000000 -0.000004 23 O -0.000113 0.000012 -0.000003 0.000000 0.000003 -0.000331 7 8 9 10 11 12 1 C -0.033139 -0.014447 0.001067 0.000052 -0.001002 0.400717 2 C -0.008547 -0.032700 -0.001826 -0.000045 0.000712 -0.024565 3 C -0.026448 0.238399 -0.015314 0.000331 0.002240 0.001964 4 C -0.002371 -0.033054 0.000187 -0.000004 -0.000043 -0.000039 5 C -0.033677 -0.005822 -0.000045 -0.000005 0.000249 0.001818 6 C 0.229783 -0.049007 0.003677 0.000304 -0.016224 -0.033229 7 C 6.018634 0.037986 -0.074793 -0.103634 0.132667 0.001029 8 C 0.037986 5.971495 0.137553 -0.104683 -0.071004 -0.000113 9 C -0.074793 0.137553 4.439301 0.180167 -0.089553 0.000013 10 O -0.103634 -0.104683 0.180167 8.641614 0.184153 0.000002 11 C 0.132667 -0.071004 -0.089553 0.184153 4.432387 -0.000038 12 H 0.001029 -0.000113 0.000013 0.000002 -0.000038 0.394794 13 H -0.000079 0.001018 -0.000059 0.000000 0.000010 -0.000279 14 H 0.000446 -0.011458 0.000421 0.000004 -0.000014 -0.000036 15 H -0.000047 0.001576 -0.000007 0.000000 0.000001 -0.000001 16 H 0.000665 -0.000665 0.000016 0.000000 0.000000 0.000001 17 H 0.001553 -0.000021 0.000001 0.000000 -0.000007 0.000017 18 H -0.000409 0.000912 0.000000 0.000000 0.000017 -0.000017 19 H -0.021454 0.001496 -0.000050 0.000005 0.000416 -0.004076 20 H 0.385571 -0.045340 0.005354 0.001925 -0.045411 0.000001 21 H -0.047189 0.383196 -0.045539 0.001944 0.005325 0.000001 22 O 0.002896 -0.073131 0.568401 -0.044725 -0.000985 0.000000 23 O -0.073502 0.002960 -0.001032 -0.044713 0.568367 -0.000016 13 14 15 16 17 18 1 C -0.024095 0.005007 0.001027 -0.000030 -0.000609 0.003955 2 C 0.398935 -0.055005 -0.001059 0.004006 0.000911 -0.000040 3 C -0.033125 0.400206 -0.044403 -0.036601 0.003127 0.002547 4 C 0.001796 -0.036007 0.386695 0.384108 -0.039700 -0.036232 5 C -0.000044 0.002894 -0.039981 -0.036121 0.388215 0.383722 6 C 0.002003 0.000040 0.003229 0.002620 -0.043305 -0.036757 7 C -0.000079 0.000446 -0.000047 0.000665 0.001553 -0.000409 8 C 0.001018 -0.011458 0.001576 -0.000665 -0.000021 0.000912 9 C -0.000059 0.000421 -0.000007 0.000016 0.000001 0.000000 10 O 0.000000 0.000004 0.000000 0.000000 0.000000 0.000000 11 C 0.000010 -0.000014 0.000001 0.000000 -0.000007 0.000017 12 H -0.000279 -0.000036 -0.000001 0.000001 0.000017 -0.000017 13 H 0.395099 -0.003678 0.000036 -0.000017 0.000000 0.000001 14 H -0.003678 0.455516 -0.000692 -0.001539 -0.000048 -0.000040 15 H 0.000036 -0.000692 0.484290 -0.024870 -0.003946 0.001890 16 H -0.000017 -0.001539 -0.024870 0.480140 0.001851 -0.002218 17 H 0.000000 -0.000048 -0.003946 0.001851 0.478038 -0.024249 18 H 0.000001 -0.000040 0.001890 -0.002218 -0.024249 0.479973 19 H -0.000034 0.000002 -0.000042 -0.000048 -0.001171 -0.001284 20 H 0.000000 -0.000011 0.000003 -0.000042 0.000016 0.000529 21 H 0.000000 0.000117 0.000010 0.000506 0.000004 -0.000068 22 O -0.000018 0.000522 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C -0.054195 0.000227 0.000039 0.000018 -0.000113 2 C 0.005198 -0.000017 0.000205 -0.000110 0.000012 3 C 0.000224 0.001016 -0.004628 -0.000267 -0.000003 4 C 0.003004 -0.000043 -0.000670 0.000006 0.000000 5 C -0.035676 -0.000703 -0.000029 0.000000 0.000003 6 C 0.399151 -0.003205 0.001754 -0.000004 -0.000331 7 C -0.021454 0.385571 -0.047189 0.002896 -0.073502 8 C 0.001496 -0.045340 0.383196 -0.073131 0.002960 9 C -0.000050 0.005354 -0.045539 0.568401 -0.001032 10 O 0.000005 0.001925 0.001944 -0.044725 -0.044713 11 C 0.000416 -0.045411 0.005325 -0.000985 0.568367 12 H -0.004076 0.000001 0.000001 0.000000 -0.000016 13 H -0.000034 0.000000 0.000000 -0.000018 0.000000 14 H 0.000002 -0.000011 0.000117 0.000522 0.000000 15 H -0.000042 0.000003 0.000010 0.000000 0.000000 16 H -0.000048 -0.000042 0.000506 0.000000 0.000000 17 H -0.001171 0.000016 0.000004 0.000000 0.000000 18 H -0.001284 0.000529 -0.000068 0.000000 0.000000 19 H 0.461243 -0.000219 -0.000026 0.000000 0.000699 20 H -0.000219 0.428347 -0.003023 -0.000015 0.000429 21 H -0.000026 -0.003023 0.438245 0.000384 -0.000014 22 O 0.000000 -0.000015 0.000384 8.119058 -0.000001 23 O 0.000699 0.000429 -0.000014 -0.000001 8.116037 Mulliken charges: 1 1 C -0.203434 2 C -0.200671 3 C -0.250896 4 C -0.400482 5 C -0.397125 6 C -0.253062 7 C -0.385940 8 C -0.335146 9 C 0.892061 10 O -0.712692 11 C 0.897738 12 H 0.262053 13 H 0.262530 14 H 0.243353 15 H 0.236294 16 H 0.228239 17 H 0.239321 18 H 0.227769 19 H 0.246837 20 H 0.274611 21 H 0.269456 22 O -0.572029 23 O -0.568782 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.058618 2 C 0.061859 3 C -0.007543 4 C 0.064051 5 C 0.069965 6 C -0.006225 7 C -0.111329 8 C -0.065691 9 C 0.892061 10 O -0.712692 11 C 0.897738 22 O -0.572029 23 O -0.568782 Electronic spatial extent (au): = 2042.2690 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.4969 Y= -0.3829 Z= -1.9073 Tot= 6.7819 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.9835 YY= -86.6682 ZZ= -69.0044 XY= -0.2888 XZ= -5.2922 YZ= 0.3887 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4315 YY= -6.1162 ZZ= 11.5476 XY= -0.2888 XZ= -5.2922 YZ= 0.3887 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -22.5093 YYY= -3.5802 ZZZ= 2.5766 XYY= -32.4734 XXY= 3.7600 XXZ= -12.4222 XZZ= 6.9825 YZZ= 0.2428 YYZ= -0.1398 XYZ= -0.0555 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1523.4406 YYYY= -863.4190 ZZZZ= -341.2527 XXXY= 9.0499 XXXZ= -8.6471 YYYX= -5.8113 YYYZ= 1.3272 ZZZX= -5.0852 ZZZY= -0.0331 XXYY= -433.9117 XXZZ= -301.7888 YYZZ= -172.9469 XXYZ= 3.3196 YYXZ= -15.3409 ZZXY= -1.7270 N-N= 8.020749263830D+02 E-N=-3.020843121082D+03 KE= 6.037899517362D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010496325 0.125143408 0.022420358 2 6 0.001202668 -0.124232537 0.024943019 3 6 0.016460421 0.031761977 -0.058378538 4 6 0.016441505 -0.016414636 -0.002076679 5 6 0.019145489 0.016719579 -0.004086046 6 6 0.015288563 -0.065047644 -0.058387867 7 6 -0.036413171 -0.075123767 0.037029384 8 6 -0.015759598 0.106336347 0.020309019 9 6 -0.015235958 -0.012636282 0.013965251 10 8 0.007303727 -0.001448281 0.003669034 11 6 -0.013358127 0.016338237 0.016531694 12 1 0.005477008 0.001435495 -0.001637357 13 1 0.005361551 -0.001701471 -0.001231201 14 1 0.008841940 0.000646200 -0.014728443 15 1 0.002337661 0.001364917 0.002460626 16 1 0.004089248 -0.000516881 0.002186345 17 1 0.003237342 -0.001555007 0.002799097 18 1 0.003779003 0.000616379 0.001909531 19 1 0.000475259 -0.002229018 -0.008655534 20 1 -0.021478257 -0.004496142 0.005614643 21 1 -0.018101022 0.005232829 0.004276264 22 8 0.000609189 -0.003319258 -0.004049493 23 8 -0.000200766 0.003125557 -0.004883110 ------------------------------------------------------------------- Cartesian Forces: Max 0.125143408 RMS 0.031679710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.078860056 RMS 0.013825242 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00443 0.00612 0.00667 0.00996 0.01159 Eigenvalues --- 0.01698 0.01831 0.02071 0.02429 0.03068 Eigenvalues --- 0.03218 0.03632 0.04586 0.04719 0.04832 Eigenvalues --- 0.04985 0.05061 0.05429 0.05567 0.05971 Eigenvalues --- 0.06005 0.06598 0.07125 0.07322 0.07370 Eigenvalues --- 0.07578 0.08245 0.08513 0.09558 0.10592 Eigenvalues --- 0.11649 0.12155 0.13102 0.15985 0.15996 Eigenvalues --- 0.16078 0.18910 0.22469 0.24124 0.24501 Eigenvalues --- 0.24979 0.24993 0.25803 0.28469 0.29071 Eigenvalues --- 0.32857 0.35509 0.35511 0.35777 0.35778 Eigenvalues --- 0.35803 0.35803 0.36023 0.36024 0.37106 Eigenvalues --- 0.37107 0.37858 0.38100 0.41579 0.45341 Eigenvalues --- 0.45473 1.10358 1.103601000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D42 D39 D43 D40 D36 1 0.24453 0.24409 0.24406 0.24361 0.21874 D37 D41 D38 D35 D22 1 0.21826 0.21761 0.21716 0.19182 -0.17629 QST in optimization variable space. Eigenvectors 1 and 31 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 -0.16302 0.16302 -0.14244 0.11649 2 R2 0.14477 -0.14477 -0.00339 0.00612 3 R3 0.00000 0.00000 0.00270 0.00667 4 R4 0.14532 -0.14532 0.00069 0.00996 5 R5 0.00000 0.00000 -0.00260 0.01159 6 R6 -0.02161 0.02161 -0.00114 0.01698 7 R7 -0.68748 0.68748 -0.00449 0.01831 8 R8 0.00000 0.00000 -0.00038 0.02071 9 R9 0.00079 -0.00079 -0.00300 0.02429 10 R10 0.00000 0.00000 -0.00171 0.03068 11 R11 0.00000 0.00000 -0.00203 0.03218 12 R12 -0.02149 0.02149 -0.00061 0.03632 13 R13 0.00000 0.00000 -0.00050 0.04586 14 R14 0.00000 0.00000 -0.00173 0.04719 15 R15 -0.58179 0.58179 -0.00959 0.04832 16 R16 0.00000 0.00000 0.00138 0.04985 17 R17 0.15405 -0.15405 -0.00226 0.05061 18 R18 -0.02298 0.02298 0.00272 0.05429 19 R19 0.00000 0.00000 0.00145 0.05567 20 R20 -0.02294 0.02294 -0.00619 0.05971 21 R21 0.00000 0.00000 0.00418 0.06005 22 R22 0.00057 -0.00057 -0.01347 0.06598 23 R23 0.00000 0.00000 -0.00800 0.07125 24 R24 0.00053 -0.00053 0.00157 0.07322 25 R25 0.00000 0.00000 0.00279 0.07370 26 A1 0.01960 -0.01960 -0.00095 0.07578 27 A2 0.00006 -0.00006 0.01408 0.08245 28 A3 -0.01966 0.01966 0.00817 0.08513 29 A4 0.02012 -0.02012 0.00258 0.09558 30 A5 -0.00021 0.00021 0.00389 0.10592 31 A6 -0.01992 0.01992 0.00192 0.00443 32 A7 -0.02857 0.02857 -0.00046 0.12155 33 A8 -0.01392 0.01392 -0.00727 0.13102 34 A9 0.01928 -0.01928 -0.00082 0.15985 35 A10 0.02363 -0.02363 0.00188 0.15996 36 A11 0.00938 -0.00938 -0.00537 0.16078 37 A12 -0.01049 0.01049 -0.00007 0.18910 38 A13 0.00980 -0.00980 -0.00751 0.22469 39 A14 0.00910 -0.00910 0.00226 0.24124 40 A15 -0.01898 0.01898 0.00046 0.24501 41 A16 -0.00066 0.00066 -0.00095 0.24979 42 A17 0.00096 -0.00096 -0.00060 0.24993 43 A18 -0.00006 0.00006 -0.00990 0.25803 44 A19 0.00989 -0.00989 -0.00004 0.28469 45 A20 -0.00046 0.00046 -0.00347 0.29071 46 A21 0.00068 -0.00068 -0.03373 0.32857 47 A22 0.00872 -0.00872 -0.00126 0.35509 48 A23 -0.01865 0.01865 -0.00117 0.35511 49 A24 -0.00003 0.00003 -0.00032 0.35777 50 A25 -0.02805 0.02805 -0.00063 0.35778 51 A26 -0.05847 0.05847 0.00001 0.35803 52 A27 0.01930 -0.01930 -0.00026 0.35803 53 A28 -0.00946 0.00946 0.00088 0.36023 54 A29 0.00933 -0.00933 0.00034 0.36024 55 A30 0.07878 -0.07878 -0.00080 0.37106 56 A31 0.07854 -0.07854 -0.00065 0.37107 57 A32 -0.01442 0.01442 0.00650 0.37858 58 A33 -0.05420 0.05420 -0.00005 0.38100 59 A34 -0.02532 0.02532 0.01647 0.41579 60 A35 0.00203 -0.00203 0.00114 0.45341 61 A36 0.01133 -0.01133 0.00842 0.45473 62 A37 -0.01041 0.01041 -0.00196 1.10358 63 A38 0.02636 -0.02636 -0.00174 1.10360 64 A39 -0.00132 0.00132 0.000001000.00000 65 A40 -0.02533 0.02533 0.000001000.00000 66 A41 0.00141 -0.00141 0.000001000.00000 67 A42 0.01198 -0.01198 0.000001000.00000 68 A43 0.02544 -0.02544 0.000001000.00000 69 A44 -0.02574 0.02574 0.000001000.00000 70 A45 0.00031 -0.00031 0.000001000.00000 71 A46 -0.00023 0.00023 0.000001000.00000 72 A47 0.02538 -0.02538 0.000001000.00000 73 A48 -0.02571 0.02571 0.000001000.00000 74 A49 0.00034 -0.00034 0.000001000.00000 75 D1 -0.00031 0.00031 0.000001000.00000 76 D2 -0.00119 0.00119 0.000001000.00000 77 D3 0.00072 -0.00072 0.000001000.00000 78 D4 -0.00015 0.00015 0.000001000.00000 79 D5 0.00743 -0.00743 0.000001000.00000 80 D6 -0.07450 0.07450 0.000001000.00000 81 D7 0.00049 -0.00049 0.000001000.00000 82 D8 0.00655 -0.00655 0.000001000.00000 83 D9 -0.07537 0.07537 0.000001000.00000 84 D10 -0.00038 0.00038 0.000001000.00000 85 D11 -0.00685 0.00685 0.000001000.00000 86 D12 -0.01000 0.01000 0.000001000.00000 87 D13 -0.00031 0.00031 0.000001000.00000 88 D14 -0.00614 0.00614 0.000001000.00000 89 D15 -0.00929 0.00929 0.000001000.00000 90 D16 0.00040 -0.00040 0.000001000.00000 91 D17 0.01352 -0.01352 0.000001000.00000 92 D18 0.02320 -0.02320 0.000001000.00000 93 D19 0.01755 -0.01755 0.000001000.00000 94 D20 -0.00362 0.00362 0.000001000.00000 95 D21 0.00606 -0.00606 0.000001000.00000 96 D22 0.00041 -0.00041 0.000001000.00000 97 D23 0.00172 -0.00172 0.000001000.00000 98 D24 0.01140 -0.01140 0.000001000.00000 99 D25 0.00575 -0.00575 0.000001000.00000 100 D26 -0.00896 0.00896 0.000001000.00000 101 D27 0.01219 -0.01219 0.000001000.00000 102 D28 -0.01593 0.01593 0.000001000.00000 103 D29 0.01863 -0.01863 0.000001000.00000 104 D30 0.03979 -0.03979 0.000001000.00000 105 D31 0.01166 -0.01166 0.000001000.00000 106 D32 -0.00025 0.00025 0.000001000.00000 107 D33 0.02091 -0.02091 0.000001000.00000 108 D34 -0.00722 0.00722 0.000001000.00000 109 D35 0.00033 -0.00033 0.000001000.00000 110 D36 0.01636 -0.01636 0.000001000.00000 111 D37 0.01646 -0.01646 0.000001000.00000 112 D38 -0.01599 0.01599 0.000001000.00000 113 D39 0.00004 -0.00004 0.000001000.00000 114 D40 0.00014 -0.00014 0.000001000.00000 115 D41 -0.01610 0.01610 0.000001000.00000 116 D42 -0.00007 0.00007 0.000001000.00000 117 D43 0.00003 -0.00003 0.000001000.00000 118 D44 -0.01385 0.01385 0.000001000.00000 119 D45 0.09009 -0.09009 0.000001000.00000 120 D46 -0.00166 0.00166 0.000001000.00000 121 D47 -0.02361 0.02361 0.000001000.00000 122 D48 0.08034 -0.08034 0.000001000.00000 123 D49 -0.01141 0.01141 0.000001000.00000 124 D50 -0.01793 0.01793 0.000001000.00000 125 D51 0.08601 -0.08601 0.000001000.00000 126 D52 -0.00574 0.00574 0.000001000.00000 127 D53 0.04255 -0.04255 0.000001000.00000 128 D54 0.05005 -0.05005 0.000001000.00000 129 D55 0.01627 -0.01627 0.000001000.00000 130 D56 -0.04240 0.04240 0.000001000.00000 131 D57 -0.03490 0.03490 0.000001000.00000 132 D58 -0.06868 0.06868 0.000001000.00000 133 D59 0.00103 -0.00103 0.000001000.00000 134 D60 0.00853 -0.00853 0.000001000.00000 135 D61 -0.02526 0.02526 0.000001000.00000 136 D62 0.00010 -0.00010 0.000001000.00000 137 D63 0.01123 -0.01123 0.000001000.00000 138 D64 0.00955 -0.00955 0.000001000.00000 139 D65 -0.01106 0.01106 0.000001000.00000 140 D66 0.00006 -0.00006 0.000001000.00000 141 D67 -0.00162 0.00162 0.000001000.00000 142 D68 -0.00884 0.00884 0.000001000.00000 143 D69 0.00228 -0.00228 0.000001000.00000 144 D70 0.00060 -0.00060 0.000001000.00000 145 D71 -0.07272 0.07272 0.000001000.00000 146 D72 -0.07216 0.07216 0.000001000.00000 147 D73 -0.00069 0.00069 0.000001000.00000 148 D74 -0.00013 0.00013 0.000001000.00000 149 D75 -0.00530 0.00530 0.000001000.00000 150 D76 -0.00474 0.00474 0.000001000.00000 151 D77 -0.01156 0.01156 0.000001000.00000 152 D78 -0.01238 0.01238 0.000001000.00000 153 D79 0.00057 -0.00057 0.000001000.00000 154 D80 -0.00025 0.00025 0.000001000.00000 155 D81 0.00544 -0.00544 0.000001000.00000 156 D82 0.00463 -0.00463 0.000001000.00000 157 D83 -0.00143 0.00143 0.000001000.00000 158 D84 -0.00115 0.00115 0.000001000.00000 159 D85 0.00155 -0.00155 0.000001000.00000 160 D86 0.00144 -0.00144 0.000001000.00000 RFO step: Lambda0=2.121300883D-01 Lambda=-1.60793689D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.209 Iteration 1 RMS(Cart)= 0.02951937 RMS(Int)= 0.00165175 Iteration 2 RMS(Cart)= 0.00261724 RMS(Int)= 0.00010937 Iteration 3 RMS(Cart)= 0.00000164 RMS(Int)= 0.00010937 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010937 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73815 -0.07684 0.00000 0.03304 0.03278 2.77093 R2 2.66292 0.03938 0.00000 -0.04073 -0.04082 2.62210 R3 2.02387 -0.00160 0.00000 -0.00043 -0.00043 2.02343 R4 2.66418 0.04167 0.00000 -0.04040 -0.04050 2.62368 R5 2.02386 -0.00130 0.00000 -0.00035 -0.00035 2.02351 R6 2.97177 -0.01500 0.00000 0.00163 0.00163 2.97339 R7 3.88435 -0.07886 0.00000 0.22220 0.22238 4.10673 R8 2.04044 0.00068 0.00000 0.00019 0.00019 2.04063 R9 2.97478 0.00276 0.00000 -0.00056 -0.00071 2.97407 R10 2.04391 0.00003 0.00000 0.00001 0.00001 2.04392 R11 2.04856 -0.00252 0.00000 -0.00071 -0.00071 2.04785 R12 2.97058 -0.01708 0.00000 0.00070 0.00061 2.97119 R13 2.04391 -0.00051 0.00000 -0.00014 -0.00014 2.04376 R14 2.04854 -0.00234 0.00000 -0.00066 -0.00066 2.04788 R15 3.73518 -0.07353 0.00000 0.17671 0.17675 3.91193 R16 2.04045 0.00175 0.00000 0.00049 0.00049 2.04094 R17 2.61439 0.06005 0.00000 -0.03530 -0.03486 2.57953 R18 2.89083 -0.00974 0.00000 0.00546 0.00548 2.89631 R19 2.04431 -0.00127 0.00000 -0.00035 -0.00035 2.04395 R20 2.89144 -0.01067 0.00000 0.00481 0.00481 2.89625 R21 2.04432 -0.00064 0.00000 -0.00018 -0.00018 2.04414 R22 2.63412 0.00281 0.00000 -0.00057 -0.00059 2.63353 R23 2.24755 -0.00348 0.00000 -0.00032 -0.00032 2.24723 R24 2.63379 0.00205 0.00000 -0.00059 -0.00061 2.63318 R25 2.24756 -0.00392 0.00000 -0.00037 -0.00037 2.24719 A1 1.95485 0.01071 0.00000 -0.00074 -0.00089 1.95396 A2 2.17712 -0.00623 0.00000 -0.00386 -0.00379 2.17333 A3 2.15116 -0.00448 0.00000 0.00467 0.00474 2.15589 A4 1.95603 0.01361 0.00000 0.00032 0.00016 1.95620 A5 2.17652 -0.00790 0.00000 -0.00450 -0.00444 2.17208 A6 2.15056 -0.00570 0.00000 0.00428 0.00434 2.15490 A7 1.98846 -0.00552 0.00000 0.01026 0.01036 1.99881 A8 1.89756 -0.00650 0.00000 -0.00252 -0.00253 1.89503 A9 1.91020 0.01211 0.00000 0.00541 0.00528 1.91548 A10 1.82767 -0.00209 0.00000 -0.01557 -0.01567 1.81201 A11 1.91853 0.00696 0.00000 0.00323 0.00307 1.92160 A12 1.91937 -0.00616 0.00000 -0.00205 -0.00190 1.91747 A13 1.87245 0.00403 0.00000 0.00059 0.00047 1.87292 A14 1.89560 -0.00219 0.00000 -0.00647 -0.00644 1.88916 A15 1.94493 -0.00394 0.00000 0.00393 0.00398 1.94891 A16 1.92579 -0.00380 0.00000 -0.00015 -0.00001 1.92578 A17 1.94616 0.00358 0.00000 -0.00005 -0.00012 1.94604 A18 1.87876 0.00204 0.00000 0.00190 0.00189 1.88065 A19 1.87132 0.00316 0.00000 -0.00008 -0.00029 1.87103 A20 1.92621 -0.00221 0.00000 0.00161 0.00176 1.92797 A21 1.94638 0.00255 0.00000 -0.00137 -0.00142 1.94496 A22 1.89649 -0.00408 0.00000 -0.00860 -0.00854 1.88795 A23 1.94473 -0.00172 0.00000 0.00608 0.00614 1.95087 A24 1.87861 0.00202 0.00000 0.00213 0.00211 1.88072 A25 1.98912 -0.00165 0.00000 0.01533 0.01547 2.00459 A26 1.96576 -0.00929 0.00000 0.01343 0.01329 1.97905 A27 1.90717 0.01007 0.00000 0.00314 0.00311 1.91027 A28 1.88131 -0.00599 0.00000 -0.00576 -0.00616 1.87515 A29 1.91886 0.00492 0.00000 0.00055 0.00023 1.91909 A30 1.79119 0.00249 0.00000 -0.03164 -0.03147 1.75973 A31 1.79063 0.00631 0.00000 -0.02472 -0.02448 1.76614 A32 1.95242 -0.00198 0.00000 -0.00067 -0.00089 1.95152 A33 1.99371 -0.01008 0.00000 0.01064 0.01053 2.00424 A34 1.88463 -0.01092 0.00000 0.00391 0.00382 1.88846 A35 2.01923 0.00398 0.00000 0.00130 0.00119 2.02042 A36 1.82453 0.01166 0.00000 0.00931 0.00932 1.83385 A37 1.91428 -0.00734 0.00000 0.00372 0.00404 1.91832 A38 1.89910 0.00259 0.00000 -0.01586 -0.01598 1.88312 A39 1.92255 -0.00398 0.00000 -0.00751 -0.00763 1.91492 A40 1.88239 -0.00607 0.00000 0.00715 0.00710 1.88948 A41 2.01840 0.00692 0.00000 0.00517 0.00505 2.02345 A42 1.82173 0.00856 0.00000 0.00617 0.00610 1.82783 A43 1.84241 0.00606 0.00000 -0.00612 -0.00607 1.83634 A44 2.29571 -0.00229 0.00000 0.00801 0.00798 2.30370 A45 2.14486 -0.00378 0.00000 -0.00181 -0.00184 2.14302 A46 1.97252 0.00206 0.00000 -0.00050 -0.00044 1.97208 A47 1.84139 0.00872 0.00000 -0.00442 -0.00438 1.83701 A48 2.29621 -0.00489 0.00000 0.00674 0.00667 2.30288 A49 2.14543 -0.00381 0.00000 -0.00207 -0.00214 2.14329 D1 0.00004 -0.00191 0.00000 -0.00361 -0.00359 -0.00356 D2 3.12990 -0.00083 0.00000 0.00537 0.00544 3.13533 D3 -3.13010 -0.00195 0.00000 -0.01113 -0.01120 -3.14130 D4 -0.00024 -0.00088 0.00000 -0.00216 -0.00217 -0.00241 D5 -1.01335 0.01213 0.00000 0.01293 0.01275 -1.00060 D6 1.13694 -0.00473 0.00000 0.02805 0.02790 1.16484 D7 3.11563 -0.00081 0.00000 -0.00112 -0.00123 3.11440 D8 2.11699 0.01215 0.00000 0.02026 0.02020 2.13719 D9 -2.01591 -0.00470 0.00000 0.03537 0.03535 -1.98056 D10 -0.03722 -0.00078 0.00000 0.00621 0.00622 -0.03100 D11 1.01131 -0.01089 0.00000 -0.00673 -0.00665 1.00466 D12 -1.01941 -0.00068 0.00000 0.00821 0.00841 -1.01100 D13 -3.11626 0.00353 0.00000 0.00900 0.00912 -3.10714 D14 -2.11875 -0.01193 0.00000 -0.01548 -0.01551 -2.13426 D15 2.13371 -0.00171 0.00000 -0.00054 -0.00045 2.13327 D16 0.03687 0.00250 0.00000 0.00025 0.00026 0.03712 D17 -0.96514 0.01574 0.00000 0.00449 0.00437 -0.96078 D18 1.11646 0.01229 0.00000 0.00112 0.00112 1.11758 D19 -3.10003 0.01107 0.00000 0.00173 0.00174 -3.09829 D20 1.10591 0.00345 0.00000 -0.00313 -0.00337 1.10254 D21 -3.09567 0.00000 0.00000 -0.00650 -0.00662 -3.10229 D22 -1.02898 -0.00122 0.00000 -0.00589 -0.00599 -1.03497 D23 -3.11624 -0.00150 0.00000 -0.01252 -0.01267 -3.12891 D24 -1.03464 -0.00495 0.00000 -0.01590 -0.01592 -1.05055 D25 1.03206 -0.00617 0.00000 -0.01528 -0.01529 1.01677 D26 0.99527 -0.00883 0.00000 -0.00234 -0.00225 0.99301 D27 -1.06006 0.00119 0.00000 -0.00384 -0.00378 -1.06384 D28 -3.04723 -0.00832 0.00000 0.00158 0.00163 -3.04560 D29 -1.13630 0.00225 0.00000 -0.00431 -0.00435 -1.14066 D30 3.09156 0.01227 0.00000 -0.00582 -0.00588 3.08568 D31 1.10438 0.00276 0.00000 -0.00040 -0.00047 1.10392 D32 3.08642 -0.00173 0.00000 0.00150 0.00150 3.08792 D33 1.03109 0.00829 0.00000 -0.00001 -0.00002 1.03107 D34 -0.95608 -0.00122 0.00000 0.00541 0.00539 -0.95069 D35 -0.00124 0.00167 0.00000 0.00517 0.00516 0.00392 D36 2.06149 -0.00259 0.00000 -0.00431 -0.00428 2.05721 D37 -2.13450 0.00014 0.00000 -0.00146 -0.00138 -2.13589 D38 -2.06335 0.00403 0.00000 0.01267 0.01262 -2.05074 D39 -0.00062 -0.00023 0.00000 0.00319 0.00318 0.00256 D40 2.08657 0.00250 0.00000 0.00604 0.00607 2.09265 D41 2.13287 0.00167 0.00000 0.01041 0.01034 2.14321 D42 -2.08757 -0.00259 0.00000 0.00093 0.00090 -2.08668 D43 -0.00039 0.00014 0.00000 0.00378 0.00379 0.00340 D44 0.96867 -0.01615 0.00000 -0.01284 -0.01273 0.95594 D45 -1.22688 0.00185 0.00000 -0.03688 -0.03664 -1.26352 D46 3.11652 -0.00037 0.00000 0.00278 0.00295 3.11946 D47 -1.11328 -0.01307 0.00000 -0.01002 -0.01004 -1.12332 D48 2.97436 0.00493 0.00000 -0.03407 -0.03395 2.94041 D49 1.03457 0.00271 0.00000 0.00560 0.00564 1.04021 D50 3.10295 -0.01197 0.00000 -0.01085 -0.01088 3.09207 D51 0.90741 0.00604 0.00000 -0.03490 -0.03480 0.87261 D52 -1.03238 0.00382 0.00000 0.00477 0.00479 -1.02759 D53 -1.03860 0.01117 0.00000 -0.01048 -0.01064 -1.04924 D54 0.97726 0.00107 0.00000 -0.01985 -0.01988 0.95738 D55 3.04554 0.00773 0.00000 -0.00076 -0.00084 3.04470 D56 1.17070 -0.00210 0.00000 0.01452 0.01437 1.18507 D57 -3.09663 -0.01219 0.00000 0.00516 0.00513 -3.09149 D58 -1.02835 -0.00554 0.00000 0.02424 0.02417 -1.00417 D59 -3.08722 0.00217 0.00000 -0.00195 -0.00193 -3.08915 D60 -1.07137 -0.00792 0.00000 -0.01132 -0.01116 -1.08253 D61 0.99692 -0.00127 0.00000 0.00777 0.00787 1.00479 D62 0.00045 -0.00067 0.00000 -0.00025 -0.00031 0.00013 D63 2.06616 -0.00519 0.00000 -0.01306 -0.01313 2.05304 D64 -2.18616 0.00552 0.00000 0.00277 0.00269 -2.18346 D65 -2.06387 0.00317 0.00000 0.01092 0.01092 -2.05295 D66 0.00185 -0.00135 0.00000 -0.00190 -0.00190 -0.00005 D67 2.03271 0.00936 0.00000 0.01394 0.01392 2.04664 D68 2.18285 -0.00631 0.00000 -0.00438 -0.00434 2.17851 D69 -2.03462 -0.01083 0.00000 -0.01719 -0.01716 -2.05177 D70 -0.00375 -0.00012 0.00000 -0.00136 -0.00134 -0.00509 D71 -1.98865 -0.00084 0.00000 0.02946 0.02933 -1.95932 D72 1.13370 0.00073 0.00000 0.04489 0.04480 1.17850 D73 -0.03099 -0.00050 0.00000 0.00181 0.00185 -0.02915 D74 3.09135 0.00107 0.00000 0.01725 0.01732 3.10867 D75 2.12824 0.00499 0.00000 0.01065 0.01064 2.13888 D76 -1.03260 0.00655 0.00000 0.02609 0.02612 -1.00648 D77 2.10336 -0.00807 0.00000 0.00099 0.00118 2.10454 D78 -1.01652 -0.00734 0.00000 -0.00339 -0.00324 -1.01976 D79 0.02794 0.00270 0.00000 0.00132 0.00128 0.02922 D80 -3.09195 0.00343 0.00000 -0.00307 -0.00313 -3.09508 D81 -2.12757 -0.00702 0.00000 -0.01190 -0.01190 -2.13947 D82 1.03573 -0.00628 0.00000 -0.01628 -0.01632 1.01941 D83 -0.05030 -0.00332 0.00000 -0.00001 0.00006 -0.05024 D84 3.07195 -0.00397 0.00000 0.00406 0.00412 3.07607 D85 0.05135 0.00264 0.00000 -0.00107 -0.00112 0.05023 D86 -3.07309 0.00127 0.00000 -0.01496 -0.01494 -3.08803 Item Value Threshold Converged? Maximum Force 0.078860 0.000450 NO RMS Force 0.013825 0.000300 NO Maximum Displacement 0.105769 0.001800 NO RMS Displacement 0.031609 0.001200 NO Predicted change in Energy= 4.265655D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.586030 -1.706230 -2.558172 2 6 0 -4.562830 -0.240166 -2.571973 3 6 0 -4.744608 0.272714 -3.849294 4 6 0 -6.078771 -0.178839 -4.550618 5 6 0 -6.104683 -1.752394 -4.538809 6 6 0 -4.788856 -2.233781 -3.825399 7 6 0 -3.215139 -1.882204 -5.123531 8 6 0 -3.185878 -0.517600 -5.141005 9 6 0 -1.834192 -0.059085 -4.582743 10 8 0 -1.135625 -1.232793 -4.306077 11 6 0 -1.883499 -2.382317 -4.552859 12 1 0 -4.465582 -2.306801 -1.679922 13 1 0 -4.425181 0.371682 -1.704047 14 1 0 -4.686467 1.350641 -3.821364 15 1 0 -6.910261 0.215115 -3.982048 16 1 0 -6.153006 0.212045 -5.558612 17 1 0 -6.949302 -2.112386 -3.967236 18 1 0 -6.188591 -2.154686 -5.541558 19 1 0 -4.771441 -3.312384 -3.772950 20 1 0 -3.305944 -2.362854 -6.088217 21 1 0 -3.251419 -0.055454 -6.116824 22 8 0 -1.385422 1.022024 -4.373074 23 8 0 -1.476648 -3.476524 -4.326379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466313 0.000000 3 C 2.368198 1.388394 0.000000 4 C 2.920794 2.493366 1.573451 0.000000 5 C 2.496269 2.921060 2.535014 1.573812 0.000000 6 C 1.387556 2.365727 2.506999 2.532312 1.572288 7 C 2.913997 3.320092 2.933705 3.380838 2.950969 8 C 3.169273 2.927950 2.173189 2.971893 3.225954 9 C 3.792702 3.394326 3.019694 4.246389 4.594161 10 O 3.896743 3.967135 3.936998 5.060168 5.001568 11 C 3.426302 3.961254 3.966123 4.738736 4.267950 12 H 1.070755 2.253041 3.382000 3.920650 3.341745 13 H 2.252359 1.070794 2.171155 3.337724 3.920242 14 H 3.309109 2.026556 1.079855 2.193087 3.486386 15 H 3.334821 2.775973 2.170483 1.081595 2.197732 16 H 3.890737 3.413674 2.215634 1.083676 2.213900 17 H 2.781272 3.338745 3.250121 2.199264 1.081513 18 H 3.416124 3.889334 3.292585 2.213141 1.083690 19 H 2.022323 3.305206 3.586010 3.483243 2.190353 20 H 3.811954 4.295293 3.745497 3.850026 3.256727 21 H 4.143700 3.784162 2.734775 3.234523 3.675711 22 O 4.580517 3.864325 3.481370 4.847795 5.476887 23 O 3.991084 4.803798 4.996394 5.666087 4.943325 6 7 8 9 10 6 C 0.000000 7 C 2.070106 0.000000 8 C 2.691772 1.365029 0.000000 9 C 3.746052 2.350155 1.532627 0.000000 10 O 3.818262 2.326874 2.326401 1.393604 0.000000 11 C 2.998727 1.532660 2.349314 2.323947 1.393420 12 H 2.170924 3.688134 4.100973 4.516946 4.374790 13 H 3.379471 4.270488 3.760236 3.896879 4.490665 14 H 3.585886 3.783085 2.735607 3.271467 4.417868 15 H 3.243761 4.399506 3.968764 5.118837 5.962202 16 H 3.293478 3.634038 3.083931 4.435987 5.369405 17 H 2.168497 3.915862 4.252580 5.546102 5.889595 18 H 2.216013 3.015031 3.443368 4.926628 5.282875 19 H 1.080018 2.508298 3.492334 4.457258 4.222330 20 H 2.708511 1.081614 2.077640 3.120874 3.027101 21 H 3.515600 2.079654 1.081710 2.088528 3.023494 22 O 4.741685 3.513629 2.490341 1.189181 2.269601 23 O 3.572970 2.489911 3.512878 3.445642 2.269590 11 12 13 14 15 11 C 0.000000 12 H 3.863499 0.000000 13 H 4.707481 2.678895 0.000000 14 H 4.725112 4.243989 2.347267 0.000000 15 H 5.686898 4.199559 3.374822 2.502099 0.000000 16 H 5.096170 4.923030 4.227119 2.542670 1.749000 17 H 5.106680 3.382081 4.202833 4.139355 2.327875 18 H 4.423026 4.231328 4.921244 4.183630 2.927257 19 H 3.132649 2.342118 4.239409 4.664050 4.130559 20 H 2.093096 4.558615 5.286901 4.564484 4.906422 21 H 3.119532 5.121411 4.586149 3.050509 4.244714 22 O 3.445278 5.274611 4.097167 3.362926 5.597128 23 O 1.189164 4.160014 5.511729 5.818891 6.578063 16 17 18 19 20 16 H 0.000000 17 H 2.927379 0.000000 18 H 2.367061 1.748988 0.000000 19 H 4.185560 2.494157 2.544907 0.000000 20 H 3.875094 4.223192 2.941399 2.899957 0.000000 21 H 2.966877 4.746160 3.655774 4.290897 2.308221 22 O 4.979098 6.398905 5.875991 5.532844 4.252942 23 O 6.082126 5.651530 5.042452 3.344979 2.773203 21 22 23 21 H 0.000000 22 O 2.771925 0.000000 23 O 4.249614 4.499716 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.235993 -0.721352 1.471055 2 6 0 -1.373155 0.738166 1.438404 3 6 0 -1.425284 1.228601 0.140563 4 6 0 -2.586858 0.631652 -0.737017 5 6 0 -2.440202 -0.934987 -0.705088 6 6 0 -1.195331 -1.267213 0.196028 7 6 0 0.499813 -0.741298 -0.869448 8 6 0 0.380347 0.618071 -0.903326 9 6 0 1.578914 1.224008 -0.164933 10 8 0 2.355889 0.135297 0.226409 11 6 0 1.782788 -1.090256 -0.107051 12 1 0 -1.177223 -1.305450 2.366540 13 1 0 -1.429927 1.360850 2.307681 14 1 0 -1.491194 2.306266 0.160102 15 1 0 -3.529713 0.929971 -0.298977 16 1 0 -2.558395 1.012629 -1.751117 17 1 0 -3.313109 -1.387378 -0.254481 18 1 0 -2.334380 -1.343322 -1.703311 19 1 0 -1.066574 -2.337188 0.266828 20 1 0 0.602046 -1.228302 -1.829794 21 1 0 0.404870 1.070809 -1.885427 22 8 0 1.870742 2.348249 0.090157 23 8 0 2.271289 -2.132451 0.191788 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2574452 0.7377512 0.5816472 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 796.2110731401 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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. NBasis= 137 RedAO= T EigKep= 3.99D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\new\Files\endo_opt+freq_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 0.003578 0.005828 -0.006155 Ang= 1.05 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+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. Keep R1 ints in memory in canonical form, NReq=46075041. 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) = -605.539701922 A.U. after 14 cycles NFock= 14 Conv=0.63D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010105326 0.124828963 0.025442873 2 6 0.003301952 -0.123946537 0.026747069 3 6 0.003553561 0.041345307 -0.052740948 4 6 0.018774201 -0.017311145 -0.003999024 5 6 0.021630025 0.018296782 -0.005564277 6 6 0.002635873 -0.075904974 -0.053161750 7 6 -0.024994651 -0.073022686 0.030719983 8 6 -0.003749550 0.106059425 0.011925880 9 6 -0.017897540 -0.013539867 0.014223854 10 8 0.007839350 -0.001809919 0.005254067 11 6 -0.014826631 0.016744768 0.015640616 12 1 0.007538202 0.001578434 -0.001732877 13 1 0.007645328 -0.001805011 -0.001271983 14 1 0.008866122 0.000634946 -0.015321462 15 1 0.002499821 0.001541720 0.002274391 16 1 0.004137251 -0.000418981 0.002270254 17 1 0.003318828 -0.001530175 0.002631409 18 1 0.003969487 0.000346808 0.002090117 19 1 0.000536679 -0.002018587 -0.009310973 20 1 -0.023975861 -0.006611546 0.007429970 21 1 -0.020483631 0.006697920 0.005794403 22 8 0.000443803 -0.002755096 -0.004597148 23 8 -0.000867943 0.002599449 -0.004744444 ------------------------------------------------------------------- Cartesian Forces: Max 0.124828963 RMS 0.031555705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.072827959 RMS 0.013580644 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 ITU= 0 0 LST/QST climbing along tangent vector DSYEVD-2 returned Info= 13161 IAlg= 4 N= 160 NDim= 160 NE2= 1667215 trying DSYEV. Eigenvalues --- -0.01924 0.00452 0.00621 0.00720 0.00959 Eigenvalues --- 0.01160 0.01692 0.01735 0.02071 0.02433 Eigenvalues --- 0.02911 0.03236 0.03605 0.04416 0.04555 Eigenvalues --- 0.04734 0.04967 0.05030 0.05352 0.05591 Eigenvalues --- 0.05881 0.05961 0.06027 0.07144 0.07310 Eigenvalues --- 0.07363 0.07583 0.08266 0.08554 0.09602 Eigenvalues --- 0.10624 0.12165 0.13160 0.15978 0.15992 Eigenvalues --- 0.16004 0.18933 0.22458 0.24117 0.24507 Eigenvalues --- 0.24983 0.24997 0.25776 0.28470 0.29009 Eigenvalues --- 0.32495 0.35509 0.35510 0.35774 0.35777 Eigenvalues --- 0.35802 0.35803 0.36023 0.36024 0.37106 Eigenvalues --- 0.37107 0.37876 0.38209 0.40947 0.45335 Eigenvalues --- 0.45531 1.10358 1.103601000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R15 R1 R4 R2 1 0.69122 0.58920 0.16691 -0.14907 -0.14808 R17 D45 D51 A31 D58 1 -0.13942 -0.07832 -0.07645 -0.07511 0.07397 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.16691 0.16691 -0.13212 -0.01924 2 R2 0.14808 -0.14808 0.00018 0.00452 3 R3 -0.00015 0.00015 -0.00173 0.00621 4 R4 0.14907 -0.14907 0.00192 0.00720 5 R5 -0.00012 0.00012 0.00000 0.00959 6 R6 -0.02109 0.02109 -0.00321 0.01160 7 R7 -0.69122 0.69122 0.00264 0.01692 8 R8 0.00007 -0.00007 0.00639 0.01735 9 R9 0.00851 -0.00851 -0.00084 0.02071 10 R10 0.00000 0.00000 -0.00121 0.02433 11 R11 -0.00025 0.00025 -0.00403 0.02911 12 R12 -0.02148 0.02148 -0.00095 0.03236 13 R13 -0.00005 0.00005 0.00062 0.03605 14 R14 -0.00023 0.00023 -0.01526 0.04416 15 R15 -0.58920 0.58920 0.00102 0.04555 16 R16 0.00017 -0.00017 -0.00492 0.04734 17 R17 0.13942 -0.13942 0.00265 0.04967 18 R18 -0.02651 0.02651 -0.00231 0.05030 19 R19 -0.00012 0.00012 -0.00225 0.05352 20 R20 -0.02650 0.02650 0.00229 0.05591 21 R21 -0.00006 0.00006 -0.01003 0.05881 22 R22 0.00786 -0.00786 -0.00721 0.05961 23 R23 -0.00011 0.00011 0.00737 0.06027 24 R24 0.00774 -0.00774 -0.00815 0.07144 25 R25 -0.00013 0.00013 0.00231 0.07310 26 A1 0.01500 -0.01500 0.00166 0.07363 27 A2 0.00197 -0.00197 -0.00115 0.07583 28 A3 -0.01697 0.01697 0.01302 0.08266 29 A4 0.01621 -0.01621 -0.00818 0.08554 30 A5 0.00132 -0.00132 -0.00253 0.09602 31 A6 -0.01753 0.01753 0.00454 0.10624 32 A7 -0.00853 0.00853 -0.00054 0.12165 33 A8 -0.01772 0.01772 -0.00413 0.13160 34 A9 0.01488 -0.01488 -0.00398 0.15978 35 A10 0.01878 -0.01878 0.00354 0.15992 36 A11 0.00635 -0.00635 -0.00299 0.16004 37 A12 -0.01528 0.01528 -0.00005 0.18933 38 A13 0.00447 -0.00447 -0.00898 0.22458 39 A14 0.00972 -0.00972 0.00300 0.24117 40 A15 -0.01766 0.01766 0.00046 0.24507 41 A16 -0.00123 0.00123 -0.00007 0.24983 42 A17 0.00538 -0.00538 0.00060 0.24997 43 A18 -0.00053 0.00053 -0.00962 0.25776 44 A19 0.00416 -0.00416 -0.00005 0.28470 45 A20 -0.00027 0.00027 -0.00284 0.29009 46 A21 0.00461 -0.00461 -0.03602 0.32495 47 A22 0.00887 -0.00887 -0.00164 0.35509 48 A23 -0.01675 0.01675 -0.00090 0.35510 49 A24 -0.00047 0.00047 -0.00116 0.35774 50 A25 -0.00634 0.00634 -0.00029 0.35777 51 A26 -0.06154 0.06154 -0.00027 0.35802 52 A27 0.01317 -0.01317 -0.00026 0.35803 53 A28 -0.01388 0.01388 0.00079 0.36023 54 A29 0.00574 -0.00574 0.00036 0.36024 55 A30 0.07323 -0.07323 -0.00070 0.37106 56 A31 0.07511 -0.07511 -0.00058 0.37107 57 A32 -0.01366 0.01366 0.01089 0.37876 58 A33 -0.05693 0.05693 0.00030 0.38209 59 A34 -0.01983 0.01983 0.01786 0.40947 60 A35 0.01806 -0.01806 0.00124 0.45335 61 A36 -0.00249 0.00249 0.01037 0.45531 62 A37 -0.01490 0.01490 -0.00180 1.10358 63 A38 0.02661 -0.02661 -0.00155 1.10360 64 A39 -0.00498 0.00498 0.000001000.00000 65 A40 -0.01955 0.01955 0.000001000.00000 66 A41 0.01826 -0.01826 0.000001000.00000 67 A42 -0.00354 0.00354 0.000001000.00000 68 A43 0.01898 -0.01898 0.000001000.00000 69 A44 -0.02223 0.02223 0.000001000.00000 70 A45 0.00326 -0.00326 0.000001000.00000 71 A46 0.00103 -0.00103 0.000001000.00000 72 A47 0.01920 -0.01920 0.000001000.00000 73 A48 -0.02253 0.02253 0.000001000.00000 74 A49 0.00335 -0.00335 0.000001000.00000 75 D1 -0.00143 0.00143 0.000001000.00000 76 D2 -0.00214 0.00214 0.000001000.00000 77 D3 -0.00023 0.00023 0.000001000.00000 78 D4 -0.00093 0.00093 0.000001000.00000 79 D5 0.01376 -0.01376 0.000001000.00000 80 D6 -0.06315 0.06315 0.000001000.00000 81 D7 0.00029 -0.00029 0.000001000.00000 82 D8 0.01262 -0.01262 0.000001000.00000 83 D9 -0.06430 0.06430 0.000001000.00000 84 D10 -0.00085 0.00085 0.000001000.00000 85 D11 -0.01144 0.01144 0.000001000.00000 86 D12 -0.01804 0.01804 0.000001000.00000 87 D13 0.00251 -0.00251 0.000001000.00000 88 D14 -0.01078 0.01078 0.000001000.00000 89 D15 -0.01738 0.01738 0.000001000.00000 90 D16 0.00317 -0.00317 0.000001000.00000 91 D17 0.01739 -0.01739 0.000001000.00000 92 D18 0.02364 -0.02364 0.000001000.00000 93 D19 0.01869 -0.01869 0.000001000.00000 94 D20 0.00354 -0.00354 0.000001000.00000 95 D21 0.00979 -0.00979 0.000001000.00000 96 D22 0.00484 -0.00484 0.000001000.00000 97 D23 -0.00110 0.00110 0.000001000.00000 98 D24 0.00515 -0.00515 0.000001000.00000 99 D25 0.00021 -0.00021 0.000001000.00000 100 D26 0.00023 -0.00023 0.000001000.00000 101 D27 0.01655 -0.01655 0.000001000.00000 102 D28 0.00910 -0.00910 0.000001000.00000 103 D29 0.00874 -0.00874 0.000001000.00000 104 D30 0.02506 -0.02506 0.000001000.00000 105 D31 0.01761 -0.01761 0.000001000.00000 106 D32 -0.00158 0.00158 0.000001000.00000 107 D33 0.01474 -0.01474 0.000001000.00000 108 D34 0.00729 -0.00729 0.000001000.00000 109 D35 0.00184 -0.00184 0.000001000.00000 110 D36 0.01474 -0.01474 0.000001000.00000 111 D37 0.01699 -0.01699 0.000001000.00000 112 D38 -0.01174 0.01174 0.000001000.00000 113 D39 0.00116 -0.00116 0.000001000.00000 114 D40 0.00341 -0.00341 0.000001000.00000 115 D41 -0.01376 0.01376 0.000001000.00000 116 D42 -0.00085 0.00085 0.000001000.00000 117 D43 0.00140 -0.00140 0.000001000.00000 118 D44 -0.01966 0.01966 0.000001000.00000 119 D45 0.07832 -0.07832 0.000001000.00000 120 D46 -0.00225 0.00225 0.000001000.00000 121 D47 -0.02639 0.02639 0.000001000.00000 122 D48 0.07160 -0.07160 0.000001000.00000 123 D49 -0.00897 0.00897 0.000001000.00000 124 D50 -0.02154 0.02154 0.000001000.00000 125 D51 0.07645 -0.07645 0.000001000.00000 126 D52 -0.00412 0.00412 0.000001000.00000 127 D53 0.03384 -0.03384 0.000001000.00000 128 D54 0.04558 -0.04558 0.000001000.00000 129 D55 -0.00925 0.00925 0.000001000.00000 130 D56 -0.03089 0.03089 0.000001000.00000 131 D57 -0.01914 0.01914 0.000001000.00000 132 D58 -0.07397 0.07397 0.000001000.00000 133 D59 0.00247 -0.00247 0.000001000.00000 134 D60 0.01421 -0.01421 0.000001000.00000 135 D61 -0.04062 0.04062 0.000001000.00000 136 D62 0.00021 -0.00021 0.000001000.00000 137 D63 0.01248 -0.01248 0.000001000.00000 138 D64 0.00531 -0.00531 0.000001000.00000 139 D65 -0.01224 0.01224 0.000001000.00000 140 D66 0.00003 -0.00003 0.000001000.00000 141 D67 -0.00714 0.00714 0.000001000.00000 142 D68 -0.00613 0.00613 0.000001000.00000 143 D69 0.00614 -0.00614 0.000001000.00000 144 D70 -0.00103 0.00103 0.000001000.00000 145 D71 -0.07329 0.07329 0.000001000.00000 146 D72 -0.06820 0.06820 0.000001000.00000 147 D73 -0.00182 0.00182 0.000001000.00000 148 D74 0.00327 -0.00327 0.000001000.00000 149 D75 0.00729 -0.00729 0.000001000.00000 150 D76 0.01238 -0.01238 0.000001000.00000 151 D77 -0.01194 0.01194 0.000001000.00000 152 D78 -0.01272 0.01272 0.000001000.00000 153 D79 0.00177 -0.00177 0.000001000.00000 154 D80 0.00099 -0.00099 0.000001000.00000 155 D81 -0.00721 0.00721 0.000001000.00000 156 D82 -0.00799 0.00799 0.000001000.00000 157 D83 -0.00344 0.00344 0.000001000.00000 158 D84 -0.00309 0.00309 0.000001000.00000 159 D85 0.00347 -0.00347 0.000001000.00000 160 D86 -0.00097 0.00097 0.000001000.00000 RFO step: Lambda0=1.228538546D-01 Lambda=-1.88668337D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.317 Iteration 1 RMS(Cart)= 0.02614176 RMS(Int)= 0.00157680 Iteration 2 RMS(Cart)= 0.00250311 RMS(Int)= 0.00008649 Iteration 3 RMS(Cart)= 0.00000148 RMS(Int)= 0.00008649 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008649 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77093 -0.07283 0.00000 0.02682 0.02677 2.79770 R2 2.62210 0.04336 0.00000 -0.03710 -0.03715 2.58495 R3 2.02343 -0.00146 0.00000 -0.00055 -0.00055 2.02289 R4 2.62368 0.04565 0.00000 -0.03663 -0.03661 2.58707 R5 2.02351 -0.00108 0.00000 -0.00038 -0.00038 2.02313 R6 2.97339 -0.01532 0.00000 -0.00254 -0.00251 2.97088 R7 4.10673 -0.06943 0.00000 0.22129 0.22145 4.32818 R8 2.04063 0.00071 0.00000 0.00030 0.00030 2.04093 R9 2.97407 0.00486 0.00000 -0.00254 -0.00267 2.97140 R10 2.04392 -0.00016 0.00000 -0.00012 -0.00012 2.04380 R11 2.04785 -0.00255 0.00000 -0.00107 -0.00107 2.04679 R12 2.97119 -0.01751 0.00000 -0.00341 -0.00352 2.96767 R13 2.04376 -0.00069 0.00000 -0.00033 -0.00033 2.04343 R14 2.04788 -0.00237 0.00000 -0.00099 -0.00099 2.04688 R15 3.91193 -0.06452 0.00000 0.17872 0.17866 4.09059 R16 2.04094 0.00157 0.00000 0.00060 0.00060 2.04154 R17 2.57953 0.06268 0.00000 -0.02169 -0.02145 2.55808 R18 2.89631 -0.01166 0.00000 0.00398 0.00400 2.90031 R19 2.04395 -0.00168 0.00000 -0.00080 -0.00080 2.04316 R20 2.89625 -0.01296 0.00000 0.00298 0.00300 2.89924 R21 2.04414 -0.00112 0.00000 -0.00059 -0.00059 2.04355 R22 2.63353 0.00425 0.00000 -0.00252 -0.00257 2.63096 R23 2.24723 -0.00315 0.00000 -0.00041 -0.00041 2.24682 R24 2.63318 0.00291 0.00000 -0.00299 -0.00305 2.63014 R25 2.24719 -0.00359 0.00000 -0.00047 -0.00047 2.24672 A1 1.95396 0.01067 0.00000 0.00666 0.00653 1.96049 A2 2.17333 -0.00645 0.00000 -0.00829 -0.00826 2.16506 A3 2.15589 -0.00422 0.00000 0.00167 0.00169 2.15759 A4 1.95620 0.01396 0.00000 0.00857 0.00850 1.96470 A5 2.17208 -0.00831 0.00000 -0.00942 -0.00943 2.16266 A6 2.15490 -0.00565 0.00000 0.00088 0.00087 2.15578 A7 1.99881 -0.00416 0.00000 0.00602 0.00582 2.00463 A8 1.89503 -0.00741 0.00000 -0.00868 -0.00873 1.88631 A9 1.91548 0.01227 0.00000 0.01534 0.01522 1.93070 A10 1.81201 -0.00371 0.00000 -0.02175 -0.02176 1.79025 A11 1.92160 0.00757 0.00000 0.00925 0.00900 1.93060 A12 1.91747 -0.00620 0.00000 -0.00290 -0.00280 1.91467 A13 1.87292 0.00482 0.00000 0.00711 0.00703 1.87995 A14 1.88916 -0.00236 0.00000 -0.00922 -0.00917 1.87999 A15 1.94891 -0.00440 0.00000 0.00143 0.00142 1.95033 A16 1.92578 -0.00456 0.00000 -0.00078 -0.00073 1.92505 A17 1.94604 0.00405 0.00000 -0.00131 -0.00132 1.94472 A18 1.88065 0.00211 0.00000 0.00239 0.00238 1.88303 A19 1.87103 0.00410 0.00000 0.00717 0.00693 1.87796 A20 1.92797 -0.00298 0.00000 0.00062 0.00074 1.92871 A21 1.94496 0.00296 0.00000 -0.00250 -0.00249 1.94247 A22 1.88795 -0.00432 0.00000 -0.01166 -0.01161 1.87634 A23 1.95087 -0.00225 0.00000 0.00330 0.00339 1.95426 A24 1.88072 0.00215 0.00000 0.00269 0.00265 1.88337 A25 2.00459 -0.00030 0.00000 0.00979 0.00974 2.01433 A26 1.97905 -0.00984 0.00000 0.00571 0.00575 1.98480 A27 1.91027 0.01010 0.00000 0.01395 0.01385 1.92412 A28 1.87515 -0.00756 0.00000 -0.01281 -0.01286 1.86229 A29 1.91909 0.00559 0.00000 0.00693 0.00650 1.92559 A30 1.75973 0.00255 0.00000 -0.02830 -0.02822 1.73150 A31 1.76614 0.00657 0.00000 -0.01803 -0.01800 1.74814 A32 1.95152 -0.00259 0.00000 -0.00642 -0.00660 1.94492 A33 2.00424 -0.01151 0.00000 0.00166 0.00160 2.00584 A34 1.88846 -0.01073 0.00000 0.00048 0.00041 1.88886 A35 2.02042 0.00472 0.00000 -0.00208 -0.00225 2.01817 A36 1.83385 0.01233 0.00000 0.02257 0.02259 1.85644 A37 1.91832 -0.00812 0.00000 0.00440 0.00461 1.92293 A38 1.88312 0.00266 0.00000 -0.02009 -0.02016 1.86296 A39 1.91492 -0.00484 0.00000 -0.01313 -0.01311 1.90180 A40 1.88948 -0.00618 0.00000 0.00390 0.00384 1.89333 A41 2.02345 0.00787 0.00000 0.00269 0.00251 2.02596 A42 1.82783 0.00926 0.00000 0.02118 0.02105 1.84888 A43 1.83634 0.00628 0.00000 -0.00201 -0.00195 1.83440 A44 2.30370 -0.00310 0.00000 0.00561 0.00558 2.30927 A45 2.14302 -0.00320 0.00000 -0.00354 -0.00357 2.13945 A46 1.97208 0.00171 0.00000 -0.00197 -0.00197 1.97011 A47 1.83701 0.00877 0.00000 -0.00026 -0.00021 1.83680 A48 2.30288 -0.00584 0.00000 0.00381 0.00377 2.30665 A49 2.14329 -0.00292 0.00000 -0.00352 -0.00356 2.13973 D1 -0.00356 -0.00177 0.00000 -0.00250 -0.00256 -0.00612 D2 3.13533 -0.00082 0.00000 0.01122 0.01114 -3.13671 D3 -3.14130 -0.00189 0.00000 -0.01615 -0.01616 3.12572 D4 -0.00241 -0.00094 0.00000 -0.00243 -0.00247 -0.00487 D5 -1.00060 0.01471 0.00000 0.02397 0.02394 -0.97666 D6 1.16484 -0.00437 0.00000 0.01929 0.01921 1.18405 D7 3.11440 -0.00058 0.00000 -0.00367 -0.00375 3.11065 D8 2.13719 0.01483 0.00000 0.03743 0.03745 2.17463 D9 -1.98056 -0.00426 0.00000 0.03276 0.03272 -1.94784 D10 -0.03100 -0.00046 0.00000 0.00980 0.00976 -0.02124 D11 1.00466 -0.01364 0.00000 -0.01971 -0.01973 0.98494 D12 -1.01100 -0.00162 0.00000 0.00966 0.00969 -1.00131 D13 -3.10714 0.00313 0.00000 0.00934 0.00942 -3.09772 D14 -2.13426 -0.01457 0.00000 -0.03325 -0.03334 -2.16760 D15 2.13327 -0.00255 0.00000 -0.00389 -0.00393 2.12934 D16 0.03712 0.00219 0.00000 -0.00420 -0.00419 0.03293 D17 -0.96078 0.01788 0.00000 0.01842 0.01843 -0.94235 D18 1.11758 0.01386 0.00000 0.01643 0.01645 1.13403 D19 -3.09829 0.01236 0.00000 0.01440 0.01444 -3.08385 D20 1.10254 0.00427 0.00000 -0.00314 -0.00316 1.09938 D21 -3.10229 0.00025 0.00000 -0.00513 -0.00514 -3.10743 D22 -1.03497 -0.00125 0.00000 -0.00716 -0.00715 -1.04212 D23 -3.12891 -0.00140 0.00000 -0.01395 -0.01402 3.14026 D24 -1.05055 -0.00542 0.00000 -0.01594 -0.01600 -1.06655 D25 1.01677 -0.00692 0.00000 -0.01797 -0.01801 0.99875 D26 0.99301 -0.00837 0.00000 -0.00935 -0.00925 0.98377 D27 -1.06384 0.00202 0.00000 -0.00482 -0.00474 -1.06857 D28 -3.04560 -0.00783 0.00000 -0.01241 -0.01236 -3.05796 D29 -1.14066 0.00227 0.00000 0.00001 -0.00009 -1.14074 D30 3.08568 0.01266 0.00000 0.00454 0.00442 3.09010 D31 1.10392 0.00280 0.00000 -0.00305 -0.00320 1.10071 D32 3.08792 -0.00164 0.00000 0.00231 0.00229 3.09021 D33 1.03107 0.00875 0.00000 0.00684 0.00680 1.03787 D34 -0.95069 -0.00110 0.00000 -0.00075 -0.00083 -0.95152 D35 0.00392 0.00173 0.00000 0.00361 0.00365 0.00757 D36 2.05721 -0.00269 0.00000 -0.00585 -0.00583 2.05139 D37 -2.13589 -0.00004 0.00000 -0.00369 -0.00363 -2.13952 D38 -2.05074 0.00425 0.00000 0.01095 0.01096 -2.03978 D39 0.00256 -0.00017 0.00000 0.00149 0.00148 0.00404 D40 2.09265 0.00248 0.00000 0.00364 0.00367 2.09632 D41 2.14321 0.00199 0.00000 0.00931 0.00931 2.15252 D42 -2.08668 -0.00242 0.00000 -0.00015 -0.00017 -2.08685 D43 0.00340 0.00023 0.00000 0.00201 0.00203 0.00543 D44 0.95594 -0.01813 0.00000 -0.02373 -0.02376 0.93218 D45 -1.26352 0.00139 0.00000 -0.02812 -0.02806 -1.29157 D46 3.11946 -0.00040 0.00000 0.00777 0.00784 3.12730 D47 -1.12332 -0.01453 0.00000 -0.02212 -0.02215 -1.14546 D48 2.94041 0.00499 0.00000 -0.02652 -0.02645 2.91397 D49 1.04021 0.00320 0.00000 0.00937 0.00945 1.04965 D50 3.09207 -0.01310 0.00000 -0.01999 -0.02005 3.07202 D51 0.87261 0.00641 0.00000 -0.02438 -0.02435 0.84826 D52 -1.02759 0.00462 0.00000 0.01151 0.01155 -1.01605 D53 -1.04924 0.01102 0.00000 -0.00190 -0.00195 -1.05119 D54 0.95738 0.00113 0.00000 -0.01356 -0.01346 0.94392 D55 3.04470 0.00709 0.00000 0.01251 0.01250 3.05720 D56 1.18507 -0.00263 0.00000 0.00500 0.00483 1.18990 D57 -3.09149 -0.01252 0.00000 -0.00666 -0.00668 -3.09818 D58 -1.00417 -0.00656 0.00000 0.01942 0.01928 -0.98489 D59 -3.08915 0.00197 0.00000 -0.00426 -0.00422 -3.09337 D60 -1.08253 -0.00792 0.00000 -0.01593 -0.01573 -1.09826 D61 1.00479 -0.00196 0.00000 0.01015 0.01023 1.01503 D62 0.00013 -0.00061 0.00000 0.00028 0.00023 0.00037 D63 2.05304 -0.00556 0.00000 -0.01915 -0.01921 2.03383 D64 -2.18346 0.00670 0.00000 0.01230 0.01220 -2.17126 D65 -2.05295 0.00343 0.00000 0.01586 0.01587 -2.03708 D66 -0.00005 -0.00152 0.00000 -0.00357 -0.00357 -0.00362 D67 2.04664 0.01074 0.00000 0.02788 0.02784 2.07448 D68 2.17851 -0.00752 0.00000 -0.01192 -0.01187 2.16664 D69 -2.05177 -0.01247 0.00000 -0.03135 -0.03131 -2.08308 D70 -0.00509 -0.00022 0.00000 0.00010 0.00010 -0.00499 D71 -1.95932 -0.00093 0.00000 0.02880 0.02877 -1.93055 D72 1.17850 0.00000 0.00000 0.03629 0.03626 1.21476 D73 -0.02915 -0.00034 0.00000 0.00442 0.00443 -0.02471 D74 3.10867 0.00060 0.00000 0.01191 0.01192 3.12060 D75 2.13888 0.00653 0.00000 0.01533 0.01538 2.15426 D76 -1.00648 0.00747 0.00000 0.02281 0.02286 -0.98362 D77 2.10454 -0.00876 0.00000 -0.00232 -0.00211 2.10243 D78 -1.01976 -0.00766 0.00000 -0.00669 -0.00651 -1.02626 D79 0.02922 0.00281 0.00000 0.00146 0.00146 0.03068 D80 -3.09508 0.00392 0.00000 -0.00291 -0.00293 -3.09801 D81 -2.13947 -0.00851 0.00000 -0.01608 -0.01623 -2.15570 D82 1.01941 -0.00740 0.00000 -0.02046 -0.02062 0.99879 D83 -0.05024 -0.00332 0.00000 0.00165 0.00167 -0.04857 D84 3.07607 -0.00431 0.00000 0.00563 0.00564 3.08171 D85 0.05023 0.00252 0.00000 -0.00367 -0.00367 0.04656 D86 -3.08803 0.00170 0.00000 -0.01031 -0.01028 -3.09831 Item Value Threshold Converged? Maximum Force 0.072828 0.000450 NO RMS Force 0.013581 0.000300 NO Maximum Displacement 0.092328 0.001800 NO RMS Displacement 0.028090 0.001200 NO Predicted change in Energy= 2.486280D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.614867 -1.703585 -2.550222 2 6 0 -4.600910 -0.223209 -2.560878 3 6 0 -4.784904 0.294960 -3.814618 4 6 0 -6.101023 -0.172554 -4.536303 5 6 0 -6.116920 -1.744862 -4.530929 6 6 0 -4.816536 -2.230359 -3.796407 7 6 0 -3.169565 -1.895063 -5.160503 8 6 0 -3.144983 -0.541710 -5.177136 9 6 0 -1.805115 -0.072484 -4.595419 10 8 0 -1.105260 -1.241200 -4.307941 11 6 0 -1.842663 -2.392004 -4.570655 12 1 0 -4.474054 -2.297984 -1.671155 13 1 0 -4.452831 0.379009 -1.688192 14 1 0 -4.725471 1.373123 -3.793078 15 1 0 -6.939955 0.213049 -3.973082 16 1 0 -6.167659 0.220328 -5.543445 17 1 0 -6.964445 -2.113211 -3.969404 18 1 0 -6.186130 -2.141002 -5.536676 19 1 0 -4.789656 -3.309561 -3.754897 20 1 0 -3.272176 -2.372891 -6.124933 21 1 0 -3.225309 -0.076702 -6.150140 22 8 0 -1.361154 1.009160 -4.379598 23 8 0 -1.427791 -3.483525 -4.347101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480480 0.000000 3 C 2.371032 1.369021 0.000000 4 C 2.915001 2.480969 1.572122 0.000000 5 C 2.486174 2.914586 2.539338 1.572397 0.000000 6 C 1.367895 2.366786 2.525583 2.536122 1.570423 7 C 2.989837 3.406155 3.035939 3.456893 3.017586 8 C 3.226638 3.010975 2.290374 3.047149 3.270714 9 C 3.839014 3.461003 3.102226 4.297480 4.625221 10 O 3.952305 4.038329 4.017827 5.113883 5.041838 11 C 3.498741 4.043613 4.055632 4.802163 4.323152 12 H 1.070467 2.261060 3.378524 3.920912 3.344138 13 H 2.259767 1.070595 2.153839 3.336539 3.919332 14 H 3.320099 2.020423 1.080015 2.198555 3.493191 15 H 3.332274 2.766907 2.162421 1.081533 2.195904 16 H 3.882265 3.398107 2.215045 1.083112 2.211274 17 H 2.775317 3.338016 3.251715 2.198414 1.081338 18 H 3.402809 3.878947 3.295881 2.209701 1.083164 19 H 2.015180 3.314645 3.605019 3.488709 2.193659 20 H 3.876770 4.369113 3.839704 3.920154 3.320819 21 H 4.187724 3.846627 2.832866 3.298999 3.710258 22 O 4.614353 3.914396 3.542788 4.887470 5.497713 23 O 4.068712 4.887631 5.082391 5.730395 5.004465 6 7 8 9 10 6 C 0.000000 7 C 2.164647 0.000000 8 C 2.748098 1.353678 0.000000 9 C 3.789921 2.345812 1.534214 0.000000 10 O 3.874748 2.327177 2.324921 1.392242 0.000000 11 C 3.077258 1.534777 2.342530 2.319956 1.391809 12 H 2.153732 3.746944 4.140391 4.541741 4.406609 13 H 3.374262 4.344550 3.838088 3.958057 4.549109 14 H 3.604634 3.869332 2.842559 3.355892 4.495074 15 H 3.241969 4.479949 4.052311 5.180291 6.022511 16 H 3.299021 3.689185 3.138703 4.473956 5.412062 17 H 2.158047 3.983393 4.303084 5.583471 5.933385 18 H 2.216373 3.049862 3.454791 4.935385 5.304213 19 H 1.080335 2.569286 3.519761 4.482480 4.261308 20 H 2.797749 1.081191 2.065846 3.127867 3.045933 21 H 3.565152 2.070972 1.081398 2.105736 3.040454 22 O 4.772239 3.509227 2.494656 1.188964 2.265996 23 O 3.654762 2.493715 3.505993 3.440819 2.265741 11 12 13 14 15 11 C 0.000000 12 H 3.916652 0.000000 13 H 4.774943 2.677132 0.000000 14 H 4.805350 4.247682 2.343745 0.000000 15 H 5.755500 4.205333 3.381427 2.506415 0.000000 16 H 5.145502 4.919840 4.222415 2.544136 1.750009 17 H 5.164483 3.393838 4.209904 4.147123 2.326392 18 H 4.456670 4.230615 4.915853 4.186017 2.924831 19 H 3.192514 2.337707 4.241493 4.683280 4.132817 20 H 2.111789 4.613704 5.352716 4.645668 4.976962 21 H 3.125237 5.153132 4.650103 3.147732 4.315337 22 O 3.440388 5.288007 4.147195 3.434400 5.649962 23 O 1.188913 4.224443 5.580307 5.896496 6.647444 16 17 18 19 20 16 H 0.000000 17 H 2.925385 0.000000 18 H 2.361412 1.750111 0.000000 19 H 4.190216 2.491380 2.547628 0.000000 20 H 3.930233 4.283292 2.981769 2.966002 0.000000 21 H 3.018896 4.783735 3.661166 4.316915 2.296806 22 O 5.007923 6.427623 5.877308 5.549435 4.258693 23 O 6.133198 5.716201 5.085199 3.418056 2.792123 21 22 23 21 H 0.000000 22 O 2.790876 0.000000 23 O 4.253054 4.493297 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.281125 -0.725420 1.466575 2 6 0 -1.444889 0.745385 1.424896 3 6 0 -1.494842 1.232473 0.146433 4 6 0 -2.617713 0.604036 -0.756781 5 6 0 -2.443915 -0.958259 -0.718549 6 6 0 -1.223159 -1.277480 0.216373 7 6 0 0.561506 -0.747071 -0.887861 8 6 0 0.424449 0.598960 -0.930971 9 6 0 1.591967 1.231513 -0.162471 10 8 0 2.375359 0.158793 0.254549 11 6 0 1.831942 -1.074909 -0.091585 12 1 0 -1.206569 -1.294818 2.369972 13 1 0 -1.506989 1.364381 2.296195 14 1 0 -1.570313 2.309830 0.152540 15 1 0 -3.573816 0.885551 -0.336864 16 1 0 -2.575418 0.982111 -1.770882 17 1 0 -3.316973 -1.426030 -0.284669 18 1 0 -2.308905 -1.363522 -1.713928 19 1 0 -1.072636 -2.345026 0.285745 20 1 0 0.667279 -1.237361 -1.845672 21 1 0 0.439334 1.047052 -1.915051 22 8 0 1.863220 2.360319 0.094145 23 8 0 2.336383 -2.106303 0.217089 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2531355 0.7152914 0.5689037 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 791.0912624334 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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. NBasis= 137 RedAO= T EigKep= 4.11D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\new\Files\endo_opt+freq_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 0.002949 0.004897 -0.005169 Ang= 0.88 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+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. Keep R1 ints in memory in canonical form, NReq=46075041. 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) = -605.516008840 A.U. after 14 cycles NFock= 14 Conv=0.73D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009258164 0.114187128 0.024812556 2 6 0.005432158 -0.113518999 0.024942586 3 6 -0.011870777 0.046884318 -0.040166811 4 6 0.020974992 -0.016936299 -0.006521780 5 6 0.023749996 0.018305490 -0.007681642 6 6 -0.013291365 -0.078876965 -0.040076604 7 6 -0.008525360 -0.058367853 0.019349058 8 6 0.010593370 0.089838218 0.001320941 9 6 -0.020258193 -0.012616828 0.014095342 10 8 0.007501593 -0.001999530 0.006252749 11 6 -0.016730720 0.015180858 0.015431534 12 1 0.009852752 0.001784470 -0.001658996 13 1 0.010199610 -0.001915867 -0.001206736 14 1 0.008358536 0.000269761 -0.014732178 15 1 0.002423098 0.001656743 0.001768925 16 1 0.003637164 -0.000321102 0.002034158 17 1 0.003066653 -0.001472841 0.002118043 18 1 0.003625504 0.000079203 0.001920645 19 1 0.001105531 -0.001355547 -0.009496869 20 1 -0.025673561 -0.009186707 0.009695833 21 1 -0.022281201 0.008616597 0.008025400 22 8 0.000174577 -0.001986112 -0.005198742 23 8 -0.001322523 0.001751863 -0.005027411 ------------------------------------------------------------------- Cartesian Forces: Max 0.114187128 RMS 0.028692696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.063772846 RMS 0.012282227 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.03287 0.00444 0.00559 0.00720 0.00924 Eigenvalues --- 0.01039 0.01400 0.01708 0.02049 0.02435 Eigenvalues --- 0.02682 0.03248 0.03548 0.04028 0.04468 Eigenvalues --- 0.04754 0.04977 0.05033 0.05293 0.05626 Eigenvalues --- 0.05795 0.05873 0.05995 0.07192 0.07365 Eigenvalues --- 0.07421 0.07655 0.08265 0.08601 0.09658 Eigenvalues --- 0.10624 0.12224 0.13155 0.15851 0.15986 Eigenvalues --- 0.16002 0.18996 0.22416 0.24087 0.24523 Eigenvalues --- 0.24979 0.24998 0.25757 0.28468 0.28957 Eigenvalues --- 0.32559 0.35508 0.35510 0.35771 0.35777 Eigenvalues --- 0.35802 0.35803 0.36021 0.36024 0.37105 Eigenvalues --- 0.37106 0.37841 0.38356 0.40780 0.45327 Eigenvalues --- 0.45465 1.10358 1.103601000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R15 R1 R4 R2 1 0.67221 0.58413 0.18546 -0.15569 -0.15387 R17 D58 A31 A26 A33 1 -0.13740 0.08021 -0.07439 0.07330 0.06953 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.18546 0.18546 -0.11847 -0.03287 2 R2 0.15387 -0.15387 -0.00189 0.00444 3 R3 -0.00073 0.00073 -0.00405 0.00559 4 R4 0.15569 -0.15569 0.00139 0.00720 5 R5 -0.00054 0.00054 -0.00187 0.00924 6 R6 -0.02662 0.02662 -0.00660 0.01039 7 R7 -0.67221 0.67221 -0.00739 0.01400 8 R8 0.00037 -0.00037 -0.00063 0.01708 9 R9 0.01634 -0.01634 -0.00099 0.02049 10 R10 -0.00008 0.00008 0.00137 0.02435 11 R11 -0.00133 0.00133 -0.00567 0.02682 12 R12 -0.02822 0.02822 -0.00051 0.03248 13 R13 -0.00036 0.00036 0.00380 0.03548 14 R14 -0.00124 0.00124 -0.01472 0.04028 15 R15 -0.58413 0.58413 -0.00061 0.04468 16 R16 0.00081 -0.00081 -0.00176 0.04754 17 R17 0.13740 -0.13740 0.00014 0.04977 18 R18 -0.03254 0.03254 -0.00182 0.05033 19 R19 -0.00086 0.00086 -0.00119 0.05293 20 R20 -0.03327 0.03327 0.00604 0.05626 21 R21 -0.00058 0.00058 -0.00904 0.05795 22 R22 0.01501 -0.01501 0.00222 0.05873 23 R23 -0.00055 0.00055 0.00414 0.05995 24 R24 0.01441 -0.01441 -0.00569 0.07192 25 R25 -0.00063 0.00063 -0.00276 0.07365 26 A1 0.01779 -0.01779 0.00061 0.07421 27 A2 -0.00159 0.00159 -0.00147 0.07655 28 A3 -0.01628 0.01628 0.01017 0.08265 29 A4 0.02118 -0.02118 -0.00447 0.08601 30 A5 -0.00352 0.00352 -0.00656 0.09658 31 A6 -0.01775 0.01775 0.00376 0.10624 32 A7 0.01389 -0.01389 -0.00021 0.12224 33 A8 -0.03091 0.03091 -0.00205 0.13155 34 A9 0.02392 -0.02392 -0.00548 0.15851 35 A10 0.00141 -0.00141 -0.00149 0.15986 36 A11 0.01069 -0.01069 0.00087 0.16002 37 A12 -0.02485 0.02485 -0.00027 0.18996 38 A13 0.00498 -0.00498 -0.00826 0.22416 39 A14 0.00547 -0.00547 0.00324 0.24087 40 A15 -0.01868 0.01868 -0.00042 0.24523 41 A16 -0.00237 0.00237 0.00105 0.24979 42 A17 0.00984 -0.00984 0.00066 0.24998 43 A18 0.00056 -0.00056 -0.00912 0.25757 44 A19 0.00425 -0.00425 -0.00021 0.28468 45 A20 0.00043 -0.00043 -0.00418 0.28957 46 A21 0.00768 -0.00768 -0.03129 0.32559 47 A22 0.00243 -0.00243 -0.00147 0.35508 48 A23 -0.01588 0.01588 -0.00043 0.35510 49 A24 0.00089 -0.00089 -0.00134 0.35771 50 A25 0.02059 -0.02059 -0.00032 0.35777 51 A26 -0.07330 0.07330 -0.00031 0.35802 52 A27 0.01942 -0.01942 -0.00023 0.35803 53 A28 -0.03202 0.03202 0.00060 0.36021 54 A29 0.00762 -0.00762 -0.00007 0.36024 55 A30 0.06227 -0.06227 -0.00072 0.37105 56 A31 0.07439 -0.07439 -0.00012 0.37106 57 A32 -0.02043 0.02043 0.01194 0.37841 58 A33 -0.06953 0.06953 -0.00003 0.38356 59 A34 -0.01793 0.01793 0.01809 0.40780 60 A35 0.03613 -0.03613 0.00152 0.45327 61 A36 -0.00064 0.00064 0.00919 0.45465 62 A37 -0.01878 0.01878 -0.00151 1.10358 63 A38 0.01726 -0.01726 -0.00127 1.10360 64 A39 -0.01965 0.01965 0.000001000.00000 65 A40 -0.01494 0.01494 0.000001000.00000 66 A41 0.04066 -0.04066 0.000001000.00000 67 A42 -0.00488 0.00488 0.000001000.00000 68 A43 0.01486 -0.01486 0.000001000.00000 69 A44 -0.01910 0.01910 0.000001000.00000 70 A45 0.00428 -0.00428 0.000001000.00000 71 A46 0.00118 -0.00118 0.000001000.00000 72 A47 0.01661 -0.01661 0.000001000.00000 73 A48 -0.02111 0.02111 0.000001000.00000 74 A49 0.00445 -0.00445 0.000001000.00000 75 D1 -0.00438 0.00438 0.000001000.00000 76 D2 0.00494 -0.00494 0.000001000.00000 77 D3 -0.01290 0.01290 0.000001000.00000 78 D4 -0.00358 0.00358 0.000001000.00000 79 D5 0.04040 -0.04040 0.000001000.00000 80 D6 -0.05026 0.05026 0.000001000.00000 81 D7 -0.00297 0.00297 0.000001000.00000 82 D8 0.04878 -0.04878 0.000001000.00000 83 D9 -0.04188 0.04188 0.000001000.00000 84 D10 0.00541 -0.00541 0.000001000.00000 85 D11 -0.03308 0.03308 0.000001000.00000 86 D12 -0.02252 0.02252 0.000001000.00000 87 D13 0.01292 -0.01292 0.000001000.00000 88 D14 -0.04226 0.04226 0.000001000.00000 89 D15 -0.03170 0.03170 0.000001000.00000 90 D16 0.00374 -0.00374 0.000001000.00000 91 D17 0.03823 -0.03823 0.000001000.00000 92 D18 0.04110 -0.04110 0.000001000.00000 93 D19 0.03441 -0.03441 0.000001000.00000 94 D20 0.00865 -0.00865 0.000001000.00000 95 D21 0.01151 -0.01151 0.000001000.00000 96 D22 0.00483 -0.00483 0.000001000.00000 97 D23 -0.01460 0.01460 0.000001000.00000 98 D24 -0.01174 0.01174 0.000001000.00000 99 D25 -0.01842 0.01842 0.000001000.00000 100 D26 0.00305 -0.00305 0.000001000.00000 101 D27 0.02094 -0.02094 0.000001000.00000 102 D28 0.02728 -0.02728 0.000001000.00000 103 D29 0.00069 -0.00069 0.000001000.00000 104 D30 0.01858 -0.01858 0.000001000.00000 105 D31 0.02492 -0.02492 0.000001000.00000 106 D32 -0.00143 0.00143 0.000001000.00000 107 D33 0.01646 -0.01646 0.000001000.00000 108 D34 0.02280 -0.02280 0.000001000.00000 109 D35 0.00607 -0.00607 0.000001000.00000 110 D36 0.01170 -0.01170 0.000001000.00000 111 D37 0.01814 -0.01814 0.000001000.00000 112 D38 -0.00209 0.00209 0.000001000.00000 113 D39 0.00354 -0.00354 0.000001000.00000 114 D40 0.00999 -0.00999 0.000001000.00000 115 D41 -0.00763 0.00763 0.000001000.00000 116 D42 -0.00200 0.00200 0.000001000.00000 117 D43 0.00444 -0.00444 0.000001000.00000 118 D44 -0.04668 0.04668 0.000001000.00000 119 D45 0.06222 -0.06222 0.000001000.00000 120 D46 0.00278 -0.00278 0.000001000.00000 121 D47 -0.05078 0.05078 0.000001000.00000 122 D48 0.05812 -0.05812 0.000001000.00000 123 D49 -0.00132 0.00132 0.000001000.00000 124 D50 -0.04425 0.04425 0.000001000.00000 125 D51 0.06465 -0.06465 0.000001000.00000 126 D52 0.00521 -0.00521 0.000001000.00000 127 D53 0.03000 -0.03000 0.000001000.00000 128 D54 0.04003 -0.04003 0.000001000.00000 129 D55 -0.02810 0.02810 0.000001000.00000 130 D56 -0.02211 0.02211 0.000001000.00000 131 D57 -0.01208 0.01208 0.000001000.00000 132 D58 -0.08021 0.08021 0.000001000.00000 133 D59 0.00126 -0.00126 0.000001000.00000 134 D60 0.01130 -0.01130 0.000001000.00000 135 D61 -0.05684 0.05684 0.000001000.00000 136 D62 0.00047 -0.00047 0.000001000.00000 137 D63 0.00215 -0.00215 0.000001000.00000 138 D64 0.01131 -0.01131 0.000001000.00000 139 D65 -0.00432 0.00432 0.000001000.00000 140 D66 -0.00264 0.00264 0.000001000.00000 141 D67 0.00652 -0.00652 0.000001000.00000 142 D68 -0.01364 0.01364 0.000001000.00000 143 D69 -0.01197 0.01197 0.000001000.00000 144 D70 -0.00280 0.00280 0.000001000.00000 145 D71 -0.06825 0.06825 0.000001000.00000 146 D72 -0.05223 0.05223 0.000001000.00000 147 D73 0.00002 -0.00002 0.000001000.00000 148 D74 0.01604 -0.01604 0.000001000.00000 149 D75 0.03266 -0.03266 0.000001000.00000 150 D76 0.04868 -0.04868 0.000001000.00000 151 D77 -0.01625 0.01625 0.000001000.00000 152 D78 -0.02034 0.02034 0.000001000.00000 153 D79 0.00432 -0.00432 0.000001000.00000 154 D80 0.00022 -0.00022 0.000001000.00000 155 D81 -0.03300 0.03300 0.000001000.00000 156 D82 -0.03709 0.03709 0.000001000.00000 157 D83 -0.00477 0.00477 0.000001000.00000 158 D84 -0.00141 0.00141 0.000001000.00000 159 D85 0.00319 -0.00319 0.000001000.00000 160 D86 -0.01098 0.01098 0.000001000.00000 RFO step: Lambda0=1.031726458D-01 Lambda=-1.82522521D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.313 Iteration 1 RMS(Cart)= 0.02629972 RMS(Int)= 0.00113525 Iteration 2 RMS(Cart)= 0.00179905 RMS(Int)= 0.00006588 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00006588 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79770 -0.06377 0.00000 0.03643 0.03644 2.83414 R2 2.58495 0.04261 0.00000 -0.03795 -0.03796 2.54699 R3 2.02289 -0.00106 0.00000 -0.00009 -0.00009 2.02280 R4 2.58707 0.04480 0.00000 -0.03782 -0.03780 2.54927 R5 2.02313 -0.00065 0.00000 0.00006 0.00006 2.02319 R6 2.97088 -0.01463 0.00000 -0.00149 -0.00148 2.96940 R7 4.32818 -0.05447 0.00000 0.21532 0.21542 4.54360 R8 2.04093 0.00044 0.00000 -0.00004 -0.00004 2.04089 R9 2.97140 0.00589 0.00000 -0.00464 -0.00475 2.96665 R10 2.04380 -0.00037 0.00000 -0.00026 -0.00026 2.04354 R11 2.04679 -0.00223 0.00000 -0.00056 -0.00056 2.04623 R12 2.96767 -0.01680 0.00000 -0.00178 -0.00186 2.96581 R13 2.04343 -0.00080 0.00000 -0.00034 -0.00034 2.04309 R14 2.04688 -0.00204 0.00000 -0.00048 -0.00048 2.04640 R15 4.09059 -0.04996 0.00000 0.18593 0.18588 4.27647 R16 2.04154 0.00102 0.00000 -0.00002 -0.00002 2.04152 R17 2.55808 0.05522 0.00000 -0.02481 -0.02464 2.53344 R18 2.90031 -0.01319 0.00000 0.00323 0.00326 2.90357 R19 2.04316 -0.00215 0.00000 -0.00105 -0.00105 2.04211 R20 2.89924 -0.01482 0.00000 0.00249 0.00250 2.90175 R21 2.04355 -0.00186 0.00000 -0.00112 -0.00112 2.04242 R22 2.63096 0.00507 0.00000 -0.00379 -0.00385 2.62711 R23 2.24682 -0.00269 0.00000 -0.00022 -0.00022 2.24660 R24 2.63014 0.00328 0.00000 -0.00458 -0.00463 2.62550 R25 2.24672 -0.00302 0.00000 -0.00023 -0.00023 2.24649 A1 1.96049 0.00945 0.00000 0.00689 0.00680 1.96729 A2 2.16506 -0.00622 0.00000 -0.00841 -0.00841 2.15665 A3 2.15759 -0.00323 0.00000 0.00139 0.00139 2.15897 A4 1.96470 0.01291 0.00000 0.00824 0.00820 1.97289 A5 2.16266 -0.00809 0.00000 -0.00907 -0.00908 2.15358 A6 2.15578 -0.00483 0.00000 0.00072 0.00071 2.15648 A7 2.00463 -0.00135 0.00000 0.00504 0.00483 2.00946 A8 1.88631 -0.00814 0.00000 -0.00854 -0.00857 1.87773 A9 1.93070 0.01115 0.00000 0.01190 0.01184 1.94254 A10 1.79025 -0.00581 0.00000 -0.02009 -0.02006 1.77019 A11 1.93060 0.00742 0.00000 0.00858 0.00842 1.93902 A12 1.91467 -0.00556 0.00000 -0.00002 0.00004 1.91471 A13 1.87995 0.00504 0.00000 0.00839 0.00832 1.88828 A14 1.87999 -0.00225 0.00000 -0.00784 -0.00779 1.87220 A15 1.95033 -0.00436 0.00000 0.00185 0.00184 1.95217 A16 1.92505 -0.00493 0.00000 -0.00133 -0.00130 1.92376 A17 1.94472 0.00422 0.00000 -0.00242 -0.00242 1.94230 A18 1.88303 0.00190 0.00000 0.00103 0.00101 1.88404 A19 1.87796 0.00439 0.00000 0.00903 0.00886 1.88683 A20 1.92871 -0.00340 0.00000 -0.00133 -0.00125 1.92746 A21 1.94247 0.00315 0.00000 -0.00250 -0.00250 1.93997 A22 1.87634 -0.00417 0.00000 -0.00867 -0.00864 1.86770 A23 1.95426 -0.00233 0.00000 0.00192 0.00199 1.95625 A24 1.88337 0.00196 0.00000 0.00122 0.00119 1.88456 A25 2.01433 0.00234 0.00000 0.00433 0.00426 2.01859 A26 1.98480 -0.01036 0.00000 0.00313 0.00314 1.98793 A27 1.92412 0.00912 0.00000 0.01321 0.01313 1.93725 A28 1.86229 -0.00950 0.00000 -0.01195 -0.01194 1.85036 A29 1.92559 0.00565 0.00000 0.00902 0.00873 1.93433 A30 1.73150 0.00256 0.00000 -0.02160 -0.02152 1.70998 A31 1.74814 0.00660 0.00000 -0.01377 -0.01375 1.73440 A32 1.94492 -0.00404 0.00000 -0.00862 -0.00872 1.93619 A33 2.00584 -0.01243 0.00000 -0.00185 -0.00188 2.00397 A34 1.88886 -0.00898 0.00000 0.00188 0.00180 1.89066 A35 2.01817 0.00530 0.00000 -0.00173 -0.00190 2.01627 A36 1.85644 0.01229 0.00000 0.02172 0.02173 1.87817 A37 1.92293 -0.00769 0.00000 0.00413 0.00428 1.92721 A38 1.86296 0.00128 0.00000 -0.01807 -0.01813 1.84482 A39 1.90180 -0.00594 0.00000 -0.01279 -0.01274 1.88906 A40 1.89333 -0.00511 0.00000 0.00246 0.00242 1.89575 A41 2.02596 0.00836 0.00000 0.00007 -0.00010 2.02587 A42 1.84888 0.00935 0.00000 0.02321 0.02311 1.87199 A43 1.83440 0.00570 0.00000 -0.00083 -0.00078 1.83361 A44 2.30927 -0.00376 0.00000 0.00347 0.00344 2.31272 A45 2.13945 -0.00195 0.00000 -0.00261 -0.00264 2.13680 A46 1.97011 0.00046 0.00000 -0.00283 -0.00284 1.96727 A47 1.83680 0.00778 0.00000 -0.00061 -0.00054 1.83626 A48 2.30665 -0.00635 0.00000 0.00261 0.00258 2.30922 A49 2.13973 -0.00143 0.00000 -0.00200 -0.00203 2.13770 D1 -0.00612 -0.00147 0.00000 0.00175 0.00172 -0.00440 D2 -3.13671 -0.00053 0.00000 0.01307 0.01300 -3.12371 D3 3.12572 -0.00193 0.00000 -0.01260 -0.01258 3.11315 D4 -0.00487 -0.00099 0.00000 -0.00129 -0.00129 -0.00617 D5 -0.97666 0.01665 0.00000 0.02073 0.02072 -0.95595 D6 1.18405 -0.00358 0.00000 0.01045 0.01040 1.19445 D7 3.11065 -0.00069 0.00000 -0.00629 -0.00633 3.10432 D8 2.17463 0.01713 0.00000 0.03507 0.03510 2.20973 D9 -1.94784 -0.00310 0.00000 0.02479 0.02478 -1.92306 D10 -0.02124 -0.00020 0.00000 0.00805 0.00805 -0.01319 D11 0.98494 -0.01588 0.00000 -0.02345 -0.02346 0.96148 D12 -1.00131 -0.00265 0.00000 0.00412 0.00413 -0.99718 D13 -3.09772 0.00260 0.00000 0.00238 0.00244 -3.09528 D14 -2.16760 -0.01685 0.00000 -0.03479 -0.03483 -2.20244 D15 2.12934 -0.00361 0.00000 -0.00721 -0.00725 2.12209 D16 0.03293 0.00164 0.00000 -0.00895 -0.00894 0.02399 D17 -0.94235 0.01899 0.00000 0.02146 0.02150 -0.92084 D18 1.13403 0.01467 0.00000 0.02020 0.02022 1.15425 D19 -3.08385 0.01306 0.00000 0.01762 0.01765 -3.06620 D20 1.09938 0.00485 0.00000 0.00090 0.00093 1.10031 D21 -3.10743 0.00053 0.00000 -0.00036 -0.00036 -3.10779 D22 -1.04212 -0.00108 0.00000 -0.00294 -0.00293 -1.04505 D23 3.14026 -0.00141 0.00000 -0.00609 -0.00611 3.13415 D24 -1.06655 -0.00573 0.00000 -0.00736 -0.00740 -1.07395 D25 0.99875 -0.00734 0.00000 -0.00993 -0.00996 0.98879 D26 0.98377 -0.00673 0.00000 -0.00789 -0.00782 0.97595 D27 -1.06857 0.00271 0.00000 -0.00268 -0.00262 -1.07119 D28 -3.05796 -0.00595 0.00000 -0.01427 -0.01424 -3.07220 D29 -1.14074 0.00162 0.00000 0.00076 0.00068 -1.14007 D30 3.09010 0.01106 0.00000 0.00597 0.00588 3.09598 D31 1.10071 0.00240 0.00000 -0.00562 -0.00575 1.09497 D32 3.09021 -0.00144 0.00000 0.00137 0.00135 3.09157 D33 1.03787 0.00800 0.00000 0.00658 0.00655 1.04443 D34 -0.95152 -0.00066 0.00000 -0.00501 -0.00507 -0.95658 D35 0.00757 0.00172 0.00000 -0.00034 -0.00030 0.00727 D36 2.05139 -0.00258 0.00000 -0.00621 -0.00620 2.04519 D37 -2.13952 -0.00031 0.00000 -0.00721 -0.00717 -2.14668 D38 -2.03978 0.00421 0.00000 0.00492 0.00494 -2.03483 D39 0.00404 -0.00010 0.00000 -0.00095 -0.00096 0.00308 D40 2.09632 0.00217 0.00000 -0.00195 -0.00192 2.09439 D41 2.15252 0.00235 0.00000 0.00609 0.00610 2.15862 D42 -2.08685 -0.00195 0.00000 0.00021 0.00020 -2.08665 D43 0.00543 0.00032 0.00000 -0.00078 -0.00077 0.00466 D44 0.93218 -0.01917 0.00000 -0.01977 -0.01980 0.91238 D45 -1.29157 0.00076 0.00000 -0.01726 -0.01725 -1.30882 D46 3.12730 -0.00004 0.00000 0.00941 0.00946 3.13676 D47 -1.14546 -0.01527 0.00000 -0.01838 -0.01839 -1.16385 D48 2.91397 0.00466 0.00000 -0.01587 -0.01584 2.89812 D49 1.04965 0.00386 0.00000 0.01080 0.01087 1.06053 D50 3.07202 -0.01371 0.00000 -0.01553 -0.01556 3.05646 D51 0.84826 0.00622 0.00000 -0.01302 -0.01302 0.83525 D52 -1.01605 0.00542 0.00000 0.01365 0.01370 -1.00235 D53 -1.05119 0.00955 0.00000 0.00056 0.00053 -1.05066 D54 0.94392 0.00120 0.00000 -0.00757 -0.00748 0.93643 D55 3.05720 0.00520 0.00000 0.01317 0.01316 3.07036 D56 1.18990 -0.00254 0.00000 -0.00100 -0.00110 1.18880 D57 -3.09818 -0.01089 0.00000 -0.00913 -0.00911 -3.10729 D58 -0.98489 -0.00689 0.00000 0.01161 0.01153 -0.97337 D59 -3.09337 0.00166 0.00000 -0.00366 -0.00363 -3.09700 D60 -1.09826 -0.00669 0.00000 -0.01180 -0.01165 -1.10991 D61 1.01503 -0.00270 0.00000 0.00894 0.00899 1.02402 D62 0.00037 -0.00051 0.00000 0.00070 0.00067 0.00104 D63 2.03383 -0.00621 0.00000 -0.01731 -0.01735 2.01648 D64 -2.17126 0.00754 0.00000 0.01454 0.01445 -2.15681 D65 -2.03708 0.00426 0.00000 0.01594 0.01597 -2.02111 D66 -0.00362 -0.00144 0.00000 -0.00206 -0.00206 -0.00568 D67 2.07448 0.01230 0.00000 0.02978 0.02974 2.10422 D68 2.16664 -0.00835 0.00000 -0.01218 -0.01213 2.15452 D69 -2.08308 -0.01405 0.00000 -0.03019 -0.03015 -2.11323 D70 -0.00499 -0.00030 0.00000 0.00166 0.00165 -0.00334 D71 -1.93055 -0.00145 0.00000 0.02189 0.02186 -1.90869 D72 1.21476 -0.00080 0.00000 0.01924 0.01920 1.23397 D73 -0.02471 -0.00039 0.00000 0.00247 0.00247 -0.02225 D74 3.12060 0.00026 0.00000 -0.00018 -0.00019 3.12041 D75 2.15426 0.00817 0.00000 0.01463 0.01471 2.16897 D76 -0.98362 0.00883 0.00000 0.01199 0.01205 -0.97156 D77 2.10243 -0.00832 0.00000 -0.00275 -0.00259 2.09984 D78 -1.02626 -0.00704 0.00000 -0.00480 -0.00464 -1.03091 D79 0.03068 0.00274 0.00000 0.00095 0.00095 0.03163 D80 -3.09801 0.00401 0.00000 -0.00110 -0.00110 -3.09911 D81 -2.15570 -0.01008 0.00000 -0.01476 -0.01491 -2.17061 D82 0.99879 -0.00880 0.00000 -0.01681 -0.01697 0.98183 D83 -0.04857 -0.00322 0.00000 0.00086 0.00086 -0.04771 D84 3.08171 -0.00436 0.00000 0.00271 0.00271 3.08441 D85 0.04656 0.00240 0.00000 -0.00203 -0.00201 0.04454 D86 -3.09831 0.00181 0.00000 0.00031 0.00033 -3.09798 Item Value Threshold Converged? Maximum Force 0.063773 0.000450 NO RMS Force 0.012282 0.000300 NO Maximum Displacement 0.090554 0.001800 NO RMS Displacement 0.027675 0.001200 NO Predicted change in Energy= 1.734256D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.645628 -1.705833 -2.543800 2 6 0 -4.636082 -0.206123 -2.552105 3 6 0 -4.822739 0.316212 -3.781808 4 6 0 -6.121410 -0.167666 -4.522362 5 6 0 -6.130974 -1.737520 -4.519710 6 6 0 -4.844641 -2.231876 -3.768649 7 6 0 -3.121646 -1.903422 -5.198552 8 6 0 -3.102624 -0.563001 -5.213303 9 6 0 -1.774455 -0.084877 -4.608946 10 8 0 -1.073359 -1.248007 -4.311851 11 6 0 -1.800765 -2.398681 -4.589594 12 1 0 -4.487861 -2.293830 -1.663367 13 1 0 -4.475861 0.386953 -1.675275 14 1 0 -4.764889 1.394491 -3.762934 15 1 0 -6.968027 0.212250 -3.967095 16 1 0 -6.180358 0.224082 -5.530108 17 1 0 -6.982522 -2.108891 -3.966675 18 1 0 -6.190061 -2.129635 -5.527403 19 1 0 -4.809330 -3.311153 -3.736813 20 1 0 -3.235486 -2.378124 -6.162645 21 1 0 -3.199418 -0.097190 -6.183762 22 8 0 -1.337256 0.997795 -4.385255 23 8 0 -1.383984 -3.488233 -4.360697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499763 0.000000 3 C 2.377540 1.349016 0.000000 4 C 2.908367 2.467710 1.571338 0.000000 5 C 2.472140 2.907121 2.544366 1.569886 0.000000 6 C 1.347807 2.372162 2.548216 2.541492 1.569437 7 C 3.067453 3.489703 3.134910 3.531100 3.089402 8 C 3.288339 3.092059 2.404369 3.121980 3.321366 9 C 3.890496 3.526217 3.183876 4.348605 4.660306 10 O 4.012071 4.107946 4.097021 5.166650 5.085499 11 C 3.571912 4.122826 4.141919 4.863119 4.380951 12 H 1.070418 2.273839 3.378203 3.919554 3.341856 13 H 2.272204 1.070626 2.136073 3.334867 3.917090 14 H 3.333545 2.011135 1.079995 2.203909 3.499771 15 H 3.331419 2.759566 2.155783 1.081396 2.192634 16 H 3.872726 3.382066 2.215440 1.082818 2.207085 17 H 2.765521 3.335763 3.252685 2.195143 1.081155 18 H 3.386262 3.868740 3.301339 2.205480 1.082908 19 H 2.006771 3.327876 3.627669 3.495733 2.199088 20 H 3.941638 4.440187 3.930293 3.988134 3.390201 21 H 4.234214 3.907020 2.928388 3.362031 3.748836 22 O 4.652514 3.961327 3.602402 4.925975 5.520848 23 O 4.137195 4.961793 5.160809 5.787530 5.062035 6 7 8 9 10 6 C 0.000000 7 C 2.263011 0.000000 8 C 2.811902 1.340638 0.000000 9 C 3.839498 2.338732 1.535540 0.000000 10 O 3.935179 2.326218 2.323740 1.390206 0.000000 11 C 3.157049 1.536502 2.335289 2.314035 1.389357 12 H 2.136199 3.810053 4.185296 4.573673 4.446014 13 H 3.372904 4.415111 3.912268 4.015800 4.604525 14 H 3.627248 3.954426 2.949317 3.441942 4.572909 15 H 3.243748 4.559299 4.134657 5.241512 6.082625 16 H 3.304331 3.740578 3.192540 4.511760 5.452764 17 H 2.150552 4.057845 4.358608 5.624332 5.981511 18 H 2.216714 3.094267 3.476387 4.951987 5.332493 19 H 1.080324 2.639444 3.556010 4.514415 4.306358 20 H 2.888249 1.080636 2.052699 3.131704 3.062254 21 H 3.618896 2.058922 1.080804 2.123844 3.057541 22 O 4.807570 3.501795 2.497654 1.188848 2.262445 23 O 3.728954 2.496617 3.498234 3.434665 2.262186 11 12 13 14 15 11 C 0.000000 12 H 3.974203 0.000000 13 H 4.838301 2.680836 0.000000 14 H 4.884420 4.253074 2.336020 0.000000 15 H 5.822806 4.211749 3.390258 2.508624 0.000000 16 H 5.190789 4.914887 4.218006 2.548787 1.750306 17 H 5.227104 3.400407 4.214629 4.151276 2.321186 18 H 4.496420 4.225544 4.910253 4.190935 2.919626 19 H 3.257500 2.331839 4.247014 4.705926 4.138523 20 H 2.129164 4.671087 5.414857 4.725496 5.046022 21 H 3.129611 5.188379 4.710643 3.245955 4.383124 22 O 3.434043 5.307522 4.191416 3.506184 5.700660 23 O 1.188790 4.282084 5.638108 5.968989 6.710442 16 17 18 19 20 16 H 0.000000 17 H 2.920710 0.000000 18 H 2.353738 1.750513 0.000000 19 H 4.194461 2.494200 2.551198 0.000000 20 H 3.980433 4.351442 3.032292 3.038452 0.000000 21 H 3.068629 4.824343 3.674994 4.348440 2.281316 22 O 5.036364 6.457224 5.885154 5.571608 4.261364 23 O 6.176893 5.779400 5.128876 3.486199 2.812013 21 22 23 21 H 0.000000 22 O 2.810919 0.000000 23 O 4.256587 4.486339 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.328943 -0.734644 1.458648 2 6 0 -1.509990 0.753388 1.410971 3 6 0 -1.557763 1.239384 0.153446 4 6 0 -2.644790 0.585540 -0.773897 5 6 0 -2.453865 -0.972071 -0.729880 6 6 0 -1.255556 -1.289610 0.232593 7 6 0 0.622208 -0.747632 -0.908231 8 6 0 0.471852 0.583678 -0.956376 9 6 0 1.610795 1.234842 -0.158457 10 8 0 2.396582 0.175073 0.279837 11 6 0 1.877722 -1.062418 -0.080321 12 1 0 -1.243777 -1.291634 2.368759 13 1 0 -1.572841 1.367630 2.285612 14 1 0 -1.642136 2.316077 0.151921 15 1 0 -3.612511 0.854995 -0.373487 16 1 0 -2.587334 0.960099 -1.788244 17 1 0 -3.329986 -1.448110 -0.311915 18 1 0 -2.296332 -1.374663 -1.722752 19 1 0 -1.088243 -2.354816 0.299236 20 1 0 0.729596 -1.238987 -1.864689 21 1 0 0.476707 1.026947 -1.942087 22 8 0 1.863346 2.366682 0.103301 23 8 0 2.387177 -2.086789 0.242697 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2489595 0.6941299 0.5564975 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 786.2531915264 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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. NBasis= 137 RedAO= T EigKep= 4.21D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\new\Files\endo_opt+freq_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.001811 0.004650 -0.003462 Ang= 0.70 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+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. Keep R1 ints in memory in canonical form, NReq=46075041. 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) = -605.499293566 A.U. after 14 cycles NFock= 14 Conv=0.51D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009209957 0.100852805 0.024174453 2 6 0.007124585 -0.100910230 0.023490143 3 6 -0.029074475 0.052513232 -0.025451486 4 6 0.023461956 -0.016184825 -0.009712155 5 6 0.025936416 0.017353406 -0.010798253 6 6 -0.032252607 -0.078198201 -0.023458389 7 6 0.010454215 -0.043756645 0.004165214 8 6 0.026007877 0.069961701 -0.010697482 9 6 -0.022228812 -0.009928420 0.015464450 10 8 0.007520067 -0.001915507 0.006516361 11 6 -0.019199034 0.012237086 0.017448520 12 1 0.012446021 0.002287794 -0.001580561 13 1 0.012796090 -0.002348939 -0.001220475 14 1 0.007831713 0.000395846 -0.014398106 15 1 0.002552830 0.001923654 0.001368440 16 1 0.003107178 -0.000203195 0.001770967 17 1 0.003077477 -0.001760332 0.001684587 18 1 0.003137880 -0.000046776 0.001620630 19 1 0.002151247 -0.001144347 -0.010264993 20 1 -0.027728544 -0.011865841 0.011791021 21 1 -0.024592936 0.011079294 0.010371456 22 8 -0.000207810 -0.001938331 -0.006178611 23 8 -0.001531289 0.001596771 -0.006105732 ------------------------------------------------------------------- Cartesian Forces: Max 0.100910230 RMS 0.026319583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053381469 RMS 0.011052256 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.02273 -0.00240 0.00454 0.00665 0.00768 Eigenvalues --- 0.00902 0.01234 0.01709 0.02020 0.02361 Eigenvalues --- 0.02490 0.03247 0.03402 0.03761 0.04378 Eigenvalues --- 0.04775 0.04960 0.05029 0.05279 0.05553 Eigenvalues --- 0.05790 0.05837 0.05968 0.07195 0.07422 Eigenvalues --- 0.07497 0.07737 0.08254 0.08650 0.09773 Eigenvalues --- 0.10645 0.12283 0.13150 0.15704 0.15977 Eigenvalues --- 0.16002 0.19054 0.22370 0.24054 0.24539 Eigenvalues --- 0.24977 0.24997 0.25712 0.28464 0.28922 Eigenvalues --- 0.32292 0.35506 0.35510 0.35770 0.35777 Eigenvalues --- 0.35802 0.35803 0.36019 0.36024 0.37105 Eigenvalues --- 0.37106 0.37843 0.38517 0.40566 0.45313 Eigenvalues --- 0.45501 1.10347 1.103591000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R15 R7 D8 D14 D76 1 0.32463 0.30857 0.26711 -0.25646 0.22867 D82 D75 D11 D15 D47 1 -0.21195 0.15857 -0.15453 -0.14833 -0.14514 QST in optimization variable space. Eigenvectors 1 and 2 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 -0.20419 0.20419 -0.11123 -0.00240 2 R2 0.15510 -0.15510 0.01216 -0.02273 3 R3 -0.00140 0.00140 0.00018 0.00454 4 R4 0.15808 -0.15808 0.00128 0.00665 5 R5 -0.00087 0.00087 -0.00258 0.00768 6 R6 -0.03865 0.03865 0.00016 0.00902 7 R7 -0.58848 0.58848 0.00265 0.01234 8 R8 0.00059 -0.00059 0.00005 0.01709 9 R9 0.02264 -0.02264 -0.00096 0.02020 10 R10 -0.00048 0.00048 0.00467 0.02361 11 R11 -0.00305 0.00305 -0.00197 0.02490 12 R12 -0.04203 0.04203 -0.00126 0.03247 13 R13 -0.00107 0.00107 0.00581 0.03402 14 R14 -0.00279 0.00279 -0.00731 0.03761 15 R15 -0.51968 0.51968 -0.00017 0.04378 16 R16 0.00139 -0.00139 0.00027 0.04775 17 R17 0.13872 -0.13872 -0.00152 0.04960 18 R18 -0.04254 0.04254 -0.00161 0.05029 19 R19 -0.00288 0.00288 -0.00174 0.05279 20 R20 -0.04471 0.04471 -0.00619 0.05553 21 R21 -0.00247 0.00247 -0.00402 0.05790 22 R22 0.02119 -0.02119 -0.00110 0.05837 23 R23 -0.00125 0.00125 0.00237 0.05968 24 R24 0.01907 -0.01907 -0.00315 0.07195 25 R25 -0.00140 0.00140 0.00162 0.07422 26 A1 0.03051 -0.03051 -0.00014 0.07497 27 A2 -0.01355 0.01355 -0.00118 0.07737 28 A3 -0.01770 0.01770 0.00638 0.08254 29 A4 0.03786 -0.03786 -0.00150 0.08650 30 A5 -0.01758 0.01758 -0.00645 0.09773 31 A6 -0.02092 0.02092 0.00223 0.10645 32 A7 0.04236 -0.04236 0.00017 0.12283 33 A8 -0.05806 0.05806 -0.00130 0.13150 34 A9 0.04750 -0.04750 -0.00477 0.15704 35 A10 -0.03412 0.03412 0.00137 0.15977 36 A11 0.02418 -0.02418 -0.00083 0.16002 37 A12 -0.03859 0.03859 -0.00045 0.19054 38 A13 0.01458 -0.01458 -0.00672 0.22370 39 A14 -0.00463 0.00463 0.00325 0.24054 40 A15 -0.02156 0.02156 -0.00034 0.24539 41 A16 -0.00544 0.00544 0.00197 0.24977 42 A17 0.01390 -0.01390 0.00075 0.24997 43 A18 0.00223 -0.00223 -0.00853 0.25712 44 A19 0.01396 -0.01396 -0.00039 0.28464 45 A20 -0.00074 0.00074 -0.00584 0.28922 46 A21 0.01030 -0.01030 -0.02480 0.32292 47 A22 -0.01060 0.01060 -0.00097 0.35506 48 A23 -0.01689 0.01689 -0.00009 0.35510 49 A24 0.00303 -0.00303 -0.00121 0.35770 50 A25 0.05306 -0.05306 -0.00013 0.35777 51 A26 -0.09793 0.09793 -0.00043 0.35802 52 A27 0.04139 -0.04139 -0.00017 0.35803 53 A28 -0.06821 0.06821 0.00075 0.36019 54 A29 0.01894 -0.01894 -0.00006 0.36024 55 A30 0.04581 -0.04581 -0.00048 0.37105 56 A31 0.07731 -0.07731 -0.00016 0.37106 57 A32 -0.04071 0.04071 0.01205 0.37843 58 A33 -0.09899 0.09899 0.00022 0.38517 59 A34 -0.01742 0.01742 0.01775 0.40566 60 A35 0.05985 -0.05985 0.00139 0.45313 61 A36 0.02091 -0.02091 0.00787 0.45501 62 A37 -0.02284 0.02284 -0.00207 1.10347 63 A38 -0.00514 0.00514 0.00004 1.10359 64 A39 -0.05039 0.05039 0.000001000.00000 65 A40 -0.01159 0.01159 0.000001000.00000 66 A41 0.07048 -0.07048 0.000001000.00000 67 A42 0.01448 -0.01448 0.000001000.00000 68 A43 0.01353 -0.01353 0.000001000.00000 69 A44 -0.01739 0.01739 0.000001000.00000 70 A45 0.00395 -0.00395 0.000001000.00000 71 A46 -0.00155 0.00155 0.000001000.00000 72 A47 0.01676 -0.01676 0.000001000.00000 73 A48 -0.02192 0.02192 0.000001000.00000 74 A49 0.00514 -0.00514 0.000001000.00000 75 D1 -0.00518 0.00518 0.000001000.00000 76 D2 0.02582 -0.02582 0.000001000.00000 77 D3 -0.03888 0.03888 0.000001000.00000 78 D4 -0.00787 0.00787 0.000001000.00000 79 D5 0.09466 -0.09466 0.000001000.00000 80 D6 -0.04027 0.04027 0.000001000.00000 81 D7 -0.01402 0.01402 0.000001000.00000 82 D8 0.12834 -0.12834 0.000001000.00000 83 D9 -0.00659 0.00659 0.000001000.00000 84 D10 0.01966 -0.01966 0.000001000.00000 85 D11 -0.08614 0.08614 0.000001000.00000 86 D12 -0.02996 0.02996 0.000001000.00000 87 D13 0.02608 -0.02608 0.000001000.00000 88 D14 -0.11715 0.11715 0.000001000.00000 89 D15 -0.06098 0.06098 0.000001000.00000 90 D16 -0.00494 0.00494 0.000001000.00000 91 D17 0.08930 -0.08930 0.000001000.00000 92 D18 0.08817 -0.08817 0.000001000.00000 93 D19 0.07577 -0.07577 0.000001000.00000 94 D20 0.01803 -0.01803 0.000001000.00000 95 D21 0.01690 -0.01690 0.000001000.00000 96 D22 0.00450 -0.00450 0.000001000.00000 97 D23 -0.03441 0.03441 0.000001000.00000 98 D24 -0.03555 0.03555 0.000001000.00000 99 D25 -0.04794 0.04794 0.000001000.00000 100 D26 -0.00012 0.00012 0.000001000.00000 101 D27 0.02809 -0.02809 0.000001000.00000 102 D28 0.03718 -0.03718 0.000001000.00000 103 D29 -0.00641 0.00641 0.000001000.00000 104 D30 0.02180 -0.02180 0.000001000.00000 105 D31 0.03089 -0.03089 0.000001000.00000 106 D32 -0.00060 0.00060 0.000001000.00000 107 D33 0.02761 -0.02761 0.000001000.00000 108 D34 0.03670 -0.03670 0.000001000.00000 109 D35 0.00980 -0.00980 0.000001000.00000 110 D36 0.00478 -0.00478 0.000001000.00000 111 D37 0.01480 -0.01480 0.000001000.00000 112 D38 0.00992 -0.00992 0.000001000.00000 113 D39 0.00490 -0.00490 0.000001000.00000 114 D40 0.01492 -0.01492 0.000001000.00000 115 D41 0.00172 -0.00172 0.000001000.00000 116 D42 -0.00330 0.00330 0.000001000.00000 117 D43 0.00672 -0.00672 0.000001000.00000 118 D44 -0.10167 0.10167 0.000001000.00000 119 D45 0.04572 -0.04572 0.000001000.00000 120 D46 0.01802 -0.01802 0.000001000.00000 121 D47 -0.10245 0.10245 0.000001000.00000 122 D48 0.04494 -0.04494 0.000001000.00000 123 D49 0.01724 -0.01724 0.000001000.00000 124 D50 -0.08999 0.08999 0.000001000.00000 125 D51 0.05740 -0.05740 0.000001000.00000 126 D52 0.02970 -0.02970 0.000001000.00000 127 D53 0.03349 -0.03349 0.000001000.00000 128 D54 0.03762 -0.03762 0.000001000.00000 129 D55 -0.04037 0.04037 0.000001000.00000 130 D56 -0.02126 0.02126 0.000001000.00000 131 D57 -0.01713 0.01713 0.000001000.00000 132 D58 -0.09512 0.09512 0.000001000.00000 133 D59 -0.00287 0.00287 0.000001000.00000 134 D60 0.00125 -0.00125 0.000001000.00000 135 D61 -0.07673 0.07673 0.000001000.00000 136 D62 0.00154 -0.00154 0.000001000.00000 137 D63 -0.02385 0.02385 0.000001000.00000 138 D64 0.03444 -0.03444 0.000001000.00000 139 D65 0.01800 -0.01800 0.000001000.00000 140 D66 -0.00739 0.00739 0.000001000.00000 141 D67 0.05090 -0.05090 0.000001000.00000 142 D68 -0.03603 0.03603 0.000001000.00000 143 D69 -0.06142 0.06142 0.000001000.00000 144 D70 -0.00313 0.00313 0.000001000.00000 145 D71 -0.05879 0.05879 0.000001000.00000 146 D72 -0.03448 0.03448 0.000001000.00000 147 D73 0.00355 -0.00355 0.000001000.00000 148 D74 0.02786 -0.02786 0.000001000.00000 149 D75 0.07925 -0.07925 0.000001000.00000 150 D76 0.10356 -0.10356 0.000001000.00000 151 D77 -0.02668 0.02668 0.000001000.00000 152 D78 -0.03604 0.03604 0.000001000.00000 153 D79 0.00860 -0.00860 0.000001000.00000 154 D80 -0.00077 0.00077 0.000001000.00000 155 D81 -0.08008 0.08008 0.000001000.00000 156 D82 -0.08945 0.08945 0.000001000.00000 157 D83 -0.00663 0.00663 0.000001000.00000 158 D84 0.00138 -0.00138 0.000001000.00000 159 D85 0.00233 -0.00233 0.000001000.00000 160 D86 -0.01901 0.01901 0.000001000.00000 RFO step: Lambda0=1.100379318D-01 Lambda=-2.94956104D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.243 Iteration 1 RMS(Cart)= 0.02970567 RMS(Int)= 0.00066677 Iteration 2 RMS(Cart)= 0.00105026 RMS(Int)= 0.00004874 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00004874 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83414 -0.05338 0.00000 0.05455 0.05447 2.88861 R2 2.54699 0.04162 0.00000 -0.04066 -0.04071 2.50628 R3 2.02280 -0.00072 0.00000 0.00041 0.00041 2.02321 R4 2.54927 0.04390 0.00000 -0.04097 -0.04099 2.50828 R5 2.02319 -0.00039 0.00000 0.00037 0.00037 2.02356 R6 2.96940 -0.01388 0.00000 0.00267 0.00267 2.97207 R7 4.54360 -0.03736 0.00000 0.20892 0.20902 4.75262 R8 2.04089 0.00056 0.00000 0.00015 0.00015 2.04105 R9 2.96665 0.00733 0.00000 -0.00473 -0.00482 2.96183 R10 2.04354 -0.00062 0.00000 -0.00043 -0.00043 2.04311 R11 2.04623 -0.00189 0.00000 0.00029 0.00029 2.04652 R12 2.96581 -0.01593 0.00000 0.00313 0.00308 2.96888 R13 2.04309 -0.00096 0.00000 -0.00032 -0.00032 2.04276 R14 2.04640 -0.00166 0.00000 0.00037 0.00037 2.04677 R15 4.27647 -0.03283 0.00000 0.19151 0.19148 4.46795 R16 2.04152 0.00091 0.00000 -0.00016 -0.00016 2.04136 R17 2.53344 0.04676 0.00000 -0.03500 -0.03481 2.49863 R18 2.90357 -0.01420 0.00000 0.00447 0.00449 2.90806 R19 2.04211 -0.00239 0.00000 -0.00067 -0.00067 2.04144 R20 2.90175 -0.01581 0.00000 0.00453 0.00453 2.90628 R21 2.04242 -0.00234 0.00000 -0.00102 -0.00102 2.04140 R22 2.62711 0.00595 0.00000 -0.00425 -0.00428 2.62282 R23 2.24660 -0.00300 0.00000 -0.00023 -0.00023 2.24637 R24 2.62550 0.00413 0.00000 -0.00467 -0.00468 2.62082 R25 2.24649 -0.00318 0.00000 -0.00016 -0.00016 2.24633 A1 1.96729 0.00796 0.00000 0.00147 0.00139 1.96868 A2 2.15665 -0.00610 0.00000 -0.00544 -0.00540 2.15125 A3 2.15897 -0.00188 0.00000 0.00382 0.00385 2.16283 A4 1.97289 0.01154 0.00000 0.00145 0.00139 1.97429 A5 2.15358 -0.00792 0.00000 -0.00513 -0.00511 2.14848 A6 2.15648 -0.00364 0.00000 0.00360 0.00363 2.16011 A7 2.00946 0.00180 0.00000 0.00540 0.00539 2.01485 A8 1.87773 -0.00862 0.00000 -0.00297 -0.00299 1.87475 A9 1.94254 0.00991 0.00000 0.00259 0.00255 1.94509 A10 1.77019 -0.00838 0.00000 -0.01392 -0.01393 1.75625 A11 1.93902 0.00717 0.00000 0.00370 0.00365 1.94267 A12 1.91471 -0.00486 0.00000 0.00357 0.00362 1.91833 A13 1.88828 0.00526 0.00000 0.00557 0.00551 1.89379 A14 1.87220 -0.00238 0.00000 -0.00552 -0.00548 1.86672 A15 1.95217 -0.00422 0.00000 0.00340 0.00340 1.95558 A16 1.92376 -0.00515 0.00000 -0.00121 -0.00118 1.92258 A17 1.94230 0.00436 0.00000 -0.00235 -0.00236 1.93994 A18 1.88404 0.00170 0.00000 -0.00012 -0.00013 1.88392 A19 1.88683 0.00452 0.00000 0.00599 0.00589 1.89272 A20 1.92746 -0.00356 0.00000 -0.00164 -0.00156 1.92590 A21 1.93997 0.00329 0.00000 -0.00208 -0.00211 1.93786 A22 1.86770 -0.00426 0.00000 -0.00479 -0.00477 1.86293 A23 1.95625 -0.00216 0.00000 0.00242 0.00247 1.95872 A24 1.88456 0.00174 0.00000 -0.00011 -0.00013 1.88443 A25 2.01859 0.00556 0.00000 0.00307 0.00313 2.02172 A26 1.98793 -0.01069 0.00000 0.00637 0.00633 1.99426 A27 1.93725 0.00806 0.00000 0.00519 0.00515 1.94241 A28 1.85036 -0.01194 0.00000 -0.00704 -0.00709 1.84327 A29 1.93433 0.00552 0.00000 0.00609 0.00594 1.94027 A30 1.70998 0.00216 0.00000 -0.01689 -0.01680 1.69318 A31 1.73440 0.00611 0.00000 -0.01500 -0.01493 1.71947 A32 1.93619 -0.00557 0.00000 -0.00615 -0.00619 1.93000 A33 2.00397 -0.01306 0.00000 0.00196 0.00191 2.00588 A34 1.89066 -0.00706 0.00000 0.00489 0.00480 1.89546 A35 2.01627 0.00592 0.00000 -0.00061 -0.00071 2.01556 A36 1.87817 0.01233 0.00000 0.01291 0.01291 1.89108 A37 1.92721 -0.00672 0.00000 0.00563 0.00580 1.93300 A38 1.84482 -0.00058 0.00000 -0.01289 -0.01297 1.83186 A39 1.88906 -0.00747 0.00000 -0.00920 -0.00921 1.87985 A40 1.89575 -0.00378 0.00000 0.00283 0.00283 1.89858 A41 2.02587 0.00882 0.00000 -0.00231 -0.00241 2.02346 A42 1.87199 0.00945 0.00000 0.01508 0.01505 1.88704 A43 1.83361 0.00481 0.00000 -0.00222 -0.00220 1.83141 A44 2.31272 -0.00418 0.00000 0.00263 0.00262 2.31534 A45 2.13680 -0.00064 0.00000 -0.00040 -0.00041 2.13640 A46 1.96727 -0.00068 0.00000 -0.00239 -0.00239 1.96489 A47 1.83626 0.00654 0.00000 -0.00332 -0.00326 1.83300 A48 2.30922 -0.00648 0.00000 0.00317 0.00314 2.31236 A49 2.13770 -0.00006 0.00000 0.00015 0.00012 2.13782 D1 -0.00440 -0.00131 0.00000 0.00275 0.00275 -0.00165 D2 -3.12371 -0.00027 0.00000 0.00639 0.00641 -3.11730 D3 3.11315 -0.00209 0.00000 -0.00364 -0.00365 3.10950 D4 -0.00617 -0.00105 0.00000 0.00001 0.00002 -0.00615 D5 -0.95595 0.01873 0.00000 0.01082 0.01077 -0.94517 D6 1.19445 -0.00246 0.00000 0.00910 0.00902 1.20347 D7 3.10432 -0.00094 0.00000 -0.00495 -0.00499 3.09933 D8 2.20973 0.01958 0.00000 0.01736 0.01737 2.22710 D9 -1.92306 -0.00161 0.00000 0.01565 0.01561 -1.90745 D10 -0.01319 -0.00009 0.00000 0.00159 0.00161 -0.01158 D11 0.96148 -0.01824 0.00000 -0.01503 -0.01498 0.94650 D12 -0.99718 -0.00344 0.00000 0.00107 0.00114 -0.99604 D13 -3.09528 0.00212 0.00000 -0.00296 -0.00291 -3.09819 D14 -2.20244 -0.01935 0.00000 -0.01881 -0.01881 -2.22124 D15 2.12209 -0.00454 0.00000 -0.00271 -0.00268 2.11941 D16 0.02399 0.00102 0.00000 -0.00674 -0.00673 0.01726 D17 -0.92084 0.02014 0.00000 0.01183 0.01182 -0.90902 D18 1.15425 0.01558 0.00000 0.01036 0.01037 1.16462 D19 -3.06620 0.01378 0.00000 0.00872 0.00873 -3.05747 D20 1.10031 0.00548 0.00000 0.00210 0.00205 1.10236 D21 -3.10779 0.00092 0.00000 0.00063 0.00061 -3.10718 D22 -1.04505 -0.00089 0.00000 -0.00101 -0.00103 -1.04608 D23 3.13415 -0.00157 0.00000 0.00034 0.00031 3.13446 D24 -1.07395 -0.00613 0.00000 -0.00113 -0.00113 -1.07508 D25 0.98879 -0.00794 0.00000 -0.00277 -0.00277 0.98602 D26 0.97595 -0.00496 0.00000 -0.00167 -0.00162 0.97432 D27 -1.07119 0.00325 0.00000 -0.00061 -0.00056 -1.07175 D28 -3.07220 -0.00388 0.00000 -0.00736 -0.00734 -3.07954 D29 -1.14007 0.00083 0.00000 0.00036 0.00032 -1.13975 D30 3.09598 0.00904 0.00000 0.00142 0.00138 3.09736 D31 1.09497 0.00191 0.00000 -0.00533 -0.00540 1.08957 D32 3.09157 -0.00106 0.00000 0.00176 0.00177 3.09333 D33 1.04443 0.00716 0.00000 0.00282 0.00283 1.04726 D34 -0.95658 0.00002 0.00000 -0.00393 -0.00395 -0.96053 D35 0.00727 0.00173 0.00000 -0.00169 -0.00166 0.00562 D36 2.04519 -0.00274 0.00000 -0.00487 -0.00484 2.04035 D37 -2.14668 -0.00076 0.00000 -0.00745 -0.00740 -2.15408 D38 -2.03483 0.00440 0.00000 0.00238 0.00239 -2.03245 D39 0.00308 -0.00006 0.00000 -0.00080 -0.00080 0.00229 D40 2.09439 0.00191 0.00000 -0.00337 -0.00335 2.09104 D41 2.15862 0.00285 0.00000 0.00485 0.00484 2.16346 D42 -2.08665 -0.00162 0.00000 0.00167 0.00166 -2.08499 D43 0.00466 0.00036 0.00000 -0.00090 -0.00090 0.00376 D44 0.91238 -0.02027 0.00000 -0.00850 -0.00848 0.90391 D45 -1.30882 -0.00031 0.00000 -0.01339 -0.01330 -1.32212 D46 3.13676 0.00065 0.00000 0.00680 0.00687 -3.13955 D47 -1.16385 -0.01615 0.00000 -0.00714 -0.00715 -1.17101 D48 2.89812 0.00380 0.00000 -0.01203 -0.01197 2.88615 D49 1.06053 0.00476 0.00000 0.00816 0.00820 1.06872 D50 3.05646 -0.01439 0.00000 -0.00538 -0.00540 3.05105 D51 0.83525 0.00557 0.00000 -0.01027 -0.01023 0.82502 D52 -1.00235 0.00653 0.00000 0.00992 0.00994 -0.99240 D53 -1.05066 0.00775 0.00000 -0.00288 -0.00293 -1.05359 D54 0.93643 0.00086 0.00000 -0.00690 -0.00686 0.92958 D55 3.07036 0.00314 0.00000 0.00687 0.00685 3.07721 D56 1.18880 -0.00208 0.00000 0.00012 0.00006 1.18886 D57 -3.10729 -0.00898 0.00000 -0.00390 -0.00387 -3.11116 D58 -0.97337 -0.00670 0.00000 0.00987 0.00984 -0.96353 D59 -3.09700 0.00129 0.00000 -0.00172 -0.00172 -3.09872 D60 -1.10991 -0.00560 0.00000 -0.00574 -0.00564 -1.11555 D61 1.02402 -0.00333 0.00000 0.00803 0.00807 1.03208 D62 0.00104 -0.00051 0.00000 -0.00003 -0.00004 0.00100 D63 2.01648 -0.00707 0.00000 -0.01079 -0.01081 2.00567 D64 -2.15681 0.00840 0.00000 0.00953 0.00947 -2.14734 D65 -2.02111 0.00535 0.00000 0.01182 0.01185 -2.00926 D66 -0.00568 -0.00121 0.00000 0.00106 0.00108 -0.00460 D67 2.10422 0.01427 0.00000 0.02138 0.02136 2.12558 D68 2.15452 -0.00926 0.00000 -0.00816 -0.00812 2.14640 D69 -2.11323 -0.01582 0.00000 -0.01892 -0.01889 -2.13212 D70 -0.00334 -0.00035 0.00000 0.00140 0.00139 -0.00194 D71 -1.90869 -0.00172 0.00000 0.01463 0.01457 -1.89411 D72 1.23397 -0.00087 0.00000 0.01243 0.01238 1.24635 D73 -0.02225 -0.00080 0.00000 -0.00335 -0.00336 -0.02561 D74 3.12041 0.00005 0.00000 -0.00554 -0.00555 3.11486 D75 2.16897 0.00985 0.00000 0.00716 0.00719 2.17616 D76 -0.97156 0.01070 0.00000 0.00496 0.00500 -0.96656 D77 2.09984 -0.00731 0.00000 0.00268 0.00281 2.10265 D78 -1.03091 -0.00620 0.00000 0.00159 0.00171 -1.02920 D79 0.03163 0.00276 0.00000 0.00159 0.00158 0.03321 D80 -3.09911 0.00386 0.00000 0.00050 0.00047 -3.09864 D81 -2.17061 -0.01179 0.00000 -0.00708 -0.00714 -2.17776 D82 0.98183 -0.01068 0.00000 -0.00817 -0.00825 0.97358 D83 -0.04771 -0.00345 0.00000 -0.00378 -0.00377 -0.05147 D84 3.08441 -0.00445 0.00000 -0.00280 -0.00278 3.08163 D85 0.04454 0.00275 0.00000 0.00440 0.00439 0.04893 D86 -3.09798 0.00200 0.00000 0.00633 0.00631 -3.09167 Item Value Threshold Converged? Maximum Force 0.053381 0.000450 NO RMS Force 0.011052 0.000300 NO Maximum Displacement 0.099711 0.001800 NO RMS Displacement 0.030514 0.001200 NO Predicted change in Energy= 1.458608D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.679367 -1.712698 -2.535749 2 6 0 -4.672617 -0.184138 -2.542245 3 6 0 -4.858105 0.332708 -3.750658 4 6 0 -6.144640 -0.163049 -4.507361 5 6 0 -6.149790 -1.730375 -4.505744 6 6 0 -4.871719 -2.230866 -3.741354 7 6 0 -3.068881 -1.907998 -5.236554 8 6 0 -3.057259 -0.585872 -5.246748 9 6 0 -1.737796 -0.097521 -4.625633 10 8 0 -1.033273 -1.255320 -4.326430 11 6 0 -1.753032 -2.405683 -4.612857 12 1 0 -4.515918 -2.296820 -1.653508 13 1 0 -4.509087 0.403647 -1.662229 14 1 0 -4.805447 1.411322 -3.731160 15 1 0 -6.997357 0.212862 -3.959189 16 1 0 -6.198394 0.226840 -5.516282 17 1 0 -7.005025 -2.102847 -3.959516 18 1 0 -6.202356 -2.119947 -5.514993 19 1 0 -4.830122 -3.310001 -3.715693 20 1 0 -3.187548 -2.379211 -6.201379 21 1 0 -3.165375 -0.119895 -6.215326 22 8 0 -1.309505 0.986794 -4.393465 23 8 0 -1.336761 -3.494208 -4.378638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528589 0.000000 3 C 2.385715 1.327327 0.000000 4 C 2.904426 2.455397 1.572751 0.000000 5 C 2.458320 2.903139 2.548512 1.567335 0.000000 6 C 1.326266 2.380463 2.563627 2.546166 1.571066 7 C 3.150580 3.578123 3.229546 3.610659 3.171377 8 C 3.354174 3.175706 2.514979 3.202716 3.379752 9 C 3.953385 3.600164 3.269099 4.408917 4.705983 10 O 4.087755 4.192324 4.181231 5.229901 5.141652 11 C 3.654866 4.212680 4.228907 4.932216 4.449607 12 H 1.070637 2.297354 3.380761 3.917932 3.335513 13 H 2.295855 1.070823 2.118580 3.330308 3.915550 14 H 3.347298 1.994155 1.080075 2.207843 3.503927 15 H 3.332722 2.751318 2.152729 1.081170 2.189352 16 H 3.866888 3.367758 2.219236 1.082970 2.203234 17 H 2.754635 3.336200 3.253431 2.191623 1.080984 18 H 3.370644 3.863249 3.306872 2.201841 1.083104 19 H 1.991575 3.342575 3.642984 3.501142 2.204750 20 H 4.013304 4.518079 4.018868 4.065152 3.474341 21 H 4.285847 3.970823 3.024033 3.434389 3.797770 22 O 4.700462 4.013555 3.665187 4.971282 5.551935 23 O 4.212248 5.045477 5.238273 5.850546 5.127622 6 7 8 9 10 6 C 0.000000 7 C 2.364337 0.000000 8 C 2.874801 1.322216 0.000000 9 C 3.892889 2.328699 1.537938 0.000000 10 O 4.003458 2.323363 2.321996 1.387939 0.000000 11 C 3.242883 1.538879 2.326916 2.308248 1.386878 12 H 2.118973 3.883724 4.238679 4.624759 4.511990 13 H 3.375637 4.493739 3.991958 4.088152 4.683100 14 H 3.642806 4.037295 3.056461 3.533719 4.657749 15 H 3.246166 4.643557 4.221392 5.310693 6.153107 16 H 3.309192 3.798635 3.255745 4.560197 5.503728 17 H 2.148249 4.142706 4.420750 5.675274 6.042744 18 H 2.220066 3.152953 3.509555 4.981311 5.373982 19 H 1.080241 2.716726 3.592777 4.550878 4.360136 20 H 2.984989 1.080283 2.035770 3.129036 3.069115 21 H 3.672649 2.040740 1.080263 2.136728 3.066428 22 O 4.844374 3.490849 2.501203 1.188728 2.260060 23 O 3.807636 2.500464 3.488860 3.429186 2.259967 11 12 13 14 15 11 C 0.000000 12 H 4.050078 0.000000 13 H 4.918779 2.700490 0.000000 14 H 4.966302 4.260374 2.320283 0.000000 15 H 5.898051 4.215709 3.391741 2.508540 0.000000 16 H 5.244768 4.911273 4.211738 2.555378 1.750165 17 H 5.301131 3.398669 4.217789 4.152069 2.315722 18 H 4.548844 4.217395 4.907084 4.195626 2.914541 19 H 3.330342 2.319023 4.255697 4.721413 4.143278 20 H 2.140547 4.738616 5.485859 4.804968 5.124539 21 H 3.128490 5.231936 4.776019 3.347468 4.459257 22 O 3.428374 5.345144 4.247003 3.583362 5.756668 23 O 1.188707 4.355124 5.712775 6.042783 6.779428 16 17 18 19 20 16 H 0.000000 17 H 2.915753 0.000000 18 H 2.346791 1.750451 0.000000 19 H 4.198039 2.499374 2.556704 0.000000 20 H 4.040550 4.435702 3.102807 3.121387 0.000000 21 H 3.131787 4.874802 3.703232 4.381361 2.259468 22 O 5.073409 6.494085 5.903360 5.596121 4.257416 23 O 6.227030 5.851561 5.182076 3.560478 2.826839 21 22 23 21 H 0.000000 22 O 2.826340 0.000000 23 O 4.254790 4.481109 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.384048 -0.748089 1.450130 2 6 0 -1.579924 0.766925 1.395822 3 6 0 -1.618194 1.243412 0.157560 4 6 0 -2.674738 0.570055 -0.793150 5 6 0 -2.471284 -0.983181 -0.742126 6 6 0 -1.291646 -1.297771 0.246679 7 6 0 0.685753 -0.743921 -0.925173 8 6 0 0.522773 0.567241 -0.975654 9 6 0 1.636159 1.236629 -0.152523 10 8 0 2.425271 0.188601 0.300591 11 6 0 1.926497 -1.051743 -0.068465 12 1 0 -1.301224 -1.296963 2.365630 13 1 0 -1.652725 1.378899 2.271521 14 1 0 -1.713904 2.319219 0.151198 15 1 0 -3.652592 0.830398 -0.412428 16 1 0 -2.602508 0.940468 -1.808238 17 1 0 -3.351573 -1.464524 -0.339725 18 1 0 -2.294017 -1.384719 -1.732307 19 1 0 -1.111823 -2.360825 0.313755 20 1 0 0.801636 -1.234997 -1.880383 21 1 0 0.524777 1.005928 -1.962831 22 8 0 1.868898 2.371234 0.115023 23 8 0 2.436563 -2.071114 0.268789 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2455154 0.6714834 0.5427224 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 781.2078334838 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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. NBasis= 137 RedAO= T EigKep= 4.28D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\new\Files\endo_opt+freq_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.001589 0.004922 -0.002743 Ang= 0.67 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+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. Keep R1 ints in memory in canonical form, NReq=46075041. 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) = -605.484193142 A.U. after 14 cycles NFock= 14 Conv=0.70D-08 -V/T= 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010174404 0.094101417 0.029231753 2 6 0.009056952 -0.095109455 0.028297111 3 6 -0.045477178 0.060984958 -0.017983256 4 6 0.025966501 -0.015804094 -0.012699813 5 6 0.028189767 0.016578811 -0.013824162 6 6 -0.050574066 -0.079495187 -0.013631838 7 6 0.027418872 -0.040925040 -0.010254610 8 6 0.039484741 0.060747261 -0.021453280 9 6 -0.023762500 -0.006811941 0.018120061 10 8 0.008217814 -0.001642530 0.006585227 11 6 -0.021378984 0.009091114 0.020021086 12 1 0.014981687 0.003088975 -0.001488007 13 1 0.015145627 -0.003080146 -0.001200903 14 1 0.007401844 0.001033238 -0.014860940 15 1 0.002844854 0.002339468 0.001187567 16 1 0.002857560 -0.000115301 0.001711342 17 1 0.003334882 -0.002247019 0.001463404 18 1 0.002863707 -0.000066869 0.001506153 19 1 0.003191168 -0.001556920 -0.011766835 20 1 -0.030012537 -0.014348958 0.013401761 21 1 -0.027347767 0.013623580 0.012312962 22 8 -0.000727401 -0.002618086 -0.007364869 23 8 -0.001849948 0.002232723 -0.007309914 ------------------------------------------------------------------- Cartesian Forces: Max 0.095109455 RMS 0.027173689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049661663 RMS 0.011029820 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.07613 0.00448 0.00618 0.00716 0.00871 Eigenvalues --- 0.01178 0.01711 0.01907 0.02022 0.02487 Eigenvalues --- 0.03095 0.03282 0.03627 0.04320 0.04683 Eigenvalues --- 0.04817 0.04957 0.05040 0.05363 0.05770 Eigenvalues --- 0.05844 0.05925 0.06364 0.07297 0.07498 Eigenvalues --- 0.07551 0.07808 0.08487 0.08747 0.09893 Eigenvalues --- 0.10707 0.12329 0.13448 0.15703 0.15987 Eigenvalues --- 0.16003 0.19078 0.22338 0.24052 0.24550 Eigenvalues --- 0.24997 0.25001 0.25805 0.28462 0.29044 Eigenvalues --- 0.32676 0.35507 0.35510 0.35777 0.35777 Eigenvalues --- 0.35802 0.35803 0.36024 0.36025 0.37105 Eigenvalues --- 0.37107 0.38170 0.38665 0.41722 0.45301 Eigenvalues --- 0.45757 1.10359 1.103641000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R15 R1 R17 D14 1 0.65487 0.62626 0.19602 -0.09869 -0.08346 D8 R2 R4 D67 D11 1 0.08097 -0.07791 -0.07638 0.07578 -0.06883 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.17007 0.19602 -0.02603 -0.07613 2 R2 0.12679 -0.07791 -0.00219 0.00448 3 R3 -0.00135 0.00182 -0.00588 0.00618 4 R4 0.13052 -0.07638 0.00336 0.00716 5 R5 -0.00061 0.00116 -0.00040 0.00871 6 R6 -0.04988 0.00843 -0.00398 0.01178 7 R7 -0.33638 0.65487 0.00107 0.01711 8 R8 0.00124 0.00447 -0.01624 0.01907 9 R9 0.02564 0.00425 -0.00772 0.02022 10 R10 -0.00163 -0.00268 0.00259 0.02487 11 R11 -0.00418 0.00160 -0.01341 0.03095 12 R12 -0.05469 0.01020 -0.00319 0.03282 13 R13 -0.00234 -0.00210 0.01016 0.03627 14 R14 -0.00362 0.00204 0.00515 0.04320 15 R15 -0.28831 0.62626 -0.03324 0.04683 16 R16 0.00186 0.00309 0.01812 0.04817 17 R17 0.10976 -0.09869 -0.01106 0.04957 18 R18 -0.05215 0.00273 -0.01056 0.05040 19 R19 -0.00588 -0.00203 -0.00742 0.05363 20 R20 -0.05542 0.00606 0.00442 0.05770 21 R21 -0.00597 -0.00346 0.00635 0.05844 22 R22 0.02417 -0.00051 -0.01070 0.05925 23 R23 -0.00242 -0.00359 -0.05867 0.06364 24 R24 0.02001 -0.00020 -0.02269 0.07297 25 R25 -0.00251 -0.00303 -0.01868 0.07498 26 A1 0.04572 -0.00656 0.00144 0.07551 27 A2 -0.03227 -0.01879 -0.00961 0.07808 28 A3 -0.01530 0.02471 0.03460 0.08487 29 A4 0.05692 -0.00646 -0.01495 0.08747 30 A5 -0.03772 -0.01727 -0.00315 0.09893 31 A6 -0.02054 0.02339 -0.00469 0.10707 32 A7 0.08237 0.05463 0.00380 0.12329 33 A8 -0.09308 -0.01600 -0.01787 0.13448 34 A9 0.07469 0.00072 -0.01620 0.15703 35 A10 -0.08663 -0.06210 -0.00613 0.15987 36 A11 0.04188 0.00703 0.00434 0.16003 37 A12 -0.05089 0.00736 -0.00208 0.19078 38 A13 0.03127 0.01677 -0.01275 0.22338 39 A14 -0.02044 -0.01868 0.00844 0.24052 40 A15 -0.02231 0.00808 -0.00058 0.24550 41 A16 -0.01087 -0.00511 0.00268 0.24997 42 A17 0.01713 -0.00043 0.00634 0.25001 43 A18 0.00317 -0.00174 -0.02248 0.25805 44 A19 0.03072 0.01718 -0.00054 0.28462 45 A20 -0.00443 -0.00508 -0.01681 0.29044 46 A21 0.01235 -0.00064 -0.05599 0.32676 47 A22 -0.02801 -0.01585 -0.00235 0.35507 48 A23 -0.01701 0.00555 -0.00019 0.35510 49 A24 0.00437 -0.00213 -0.00400 0.35777 50 A25 0.09498 0.04990 -0.00169 0.35777 51 A26 -0.12645 0.00592 -0.00126 0.35802 52 A27 0.06981 0.00931 -0.00077 0.35803 53 A28 -0.11877 -0.04749 0.00012 0.36024 54 A29 0.03766 0.01459 0.00078 0.36025 55 A30 0.01878 -0.05134 -0.00064 0.37105 56 A31 0.07195 -0.04946 -0.00011 0.37107 57 A32 -0.07315 -0.02490 0.02248 0.38170 58 A33 -0.13718 -0.01136 0.00115 0.38665 59 A34 -0.01161 0.02217 0.06354 0.41722 60 A35 0.09096 0.03048 0.00320 0.45301 61 A36 0.05543 0.02736 0.02898 0.45757 62 A37 -0.02224 0.02218 -0.00110 1.10359 63 A38 -0.04024 -0.04240 -0.00602 1.10364 64 A39 -0.09714 -0.05187 0.000001000.00000 65 A40 -0.00639 0.01107 0.000001000.00000 66 A41 0.10501 0.02081 0.000001000.00000 67 A42 0.04875 0.03401 0.000001000.00000 68 A43 0.01088 -0.01339 0.000001000.00000 69 A44 -0.01600 0.00336 0.000001000.00000 70 A45 0.00525 0.01014 0.000001000.00000 71 A46 -0.00754 -0.00262 0.000001000.00000 72 A47 0.01375 -0.01854 0.000001000.00000 73 A48 -0.02197 0.00753 0.000001000.00000 74 A49 0.00825 0.01101 0.000001000.00000 75 D1 -0.00266 0.00698 0.000001000.00000 76 D2 0.05314 0.02081 0.000001000.00000 77 D3 -0.06815 -0.01484 0.000001000.00000 78 D4 -0.01235 -0.00102 0.000001000.00000 79 D5 0.16884 0.05809 0.000001000.00000 80 D6 -0.02675 0.03932 0.000001000.00000 81 D7 -0.03243 -0.01501 0.000001000.00000 82 D8 0.23517 0.08097 0.000001000.00000 83 D9 0.03959 0.06220 0.000001000.00000 84 D10 0.03391 0.00788 0.000001000.00000 85 D11 -0.16469 -0.06883 0.000001000.00000 86 D12 -0.04273 -0.01120 0.000001000.00000 87 D13 0.03491 -0.01042 0.000001000.00000 88 D14 -0.22120 -0.08346 0.000001000.00000 89 D15 -0.09924 -0.02583 0.000001000.00000 90 D16 -0.02160 -0.02506 0.000001000.00000 91 D17 0.16202 0.05178 0.000001000.00000 92 D18 0.15457 0.04440 0.000001000.00000 93 D19 0.13318 0.03521 0.000001000.00000 94 D20 0.03372 0.01820 0.000001000.00000 95 D21 0.02628 0.01081 0.000001000.00000 96 D22 0.00489 0.00162 0.000001000.00000 97 D23 -0.05355 -0.00337 0.000001000.00000 98 D24 -0.06099 -0.01075 0.000001000.00000 99 D25 -0.08238 -0.01994 0.000001000.00000 100 D26 -0.00086 0.01654 0.000001000.00000 101 D27 0.04037 0.01640 0.000001000.00000 102 D28 0.04714 0.02090 0.000001000.00000 103 D29 -0.01393 -0.00859 0.000001000.00000 104 D30 0.02730 -0.00873 0.000001000.00000 105 D31 0.03407 -0.00423 0.000001000.00000 106 D32 0.00264 0.01189 0.000001000.00000 107 D33 0.04387 0.01175 0.000001000.00000 108 D34 0.05064 0.01625 0.000001000.00000 109 D35 0.01177 -0.00348 0.000001000.00000 110 D36 -0.00657 -0.01540 0.000001000.00000 111 D37 0.00398 -0.02180 0.000001000.00000 112 D38 0.02432 0.01214 0.000001000.00000 113 D39 0.00598 0.00022 0.000001000.00000 114 D40 0.01654 -0.00618 0.000001000.00000 115 D41 0.01647 0.01794 0.000001000.00000 116 D42 -0.00187 0.00601 0.000001000.00000 117 D43 0.00869 -0.00039 0.000001000.00000 118 D44 -0.17433 -0.04360 0.000001000.00000 119 D45 0.02261 -0.04842 0.000001000.00000 120 D46 0.04246 0.02677 0.000001000.00000 121 D47 -0.16999 -0.03802 0.000001000.00000 122 D48 0.02695 -0.04283 0.000001000.00000 123 D49 0.04680 0.03236 0.000001000.00000 124 D50 -0.14833 -0.02865 0.000001000.00000 125 D51 0.04861 -0.03346 0.000001000.00000 126 D52 0.06847 0.04173 0.000001000.00000 127 D53 0.03676 -0.02379 0.000001000.00000 128 D54 0.03402 -0.03070 0.000001000.00000 129 D55 -0.05341 -0.02262 0.000001000.00000 130 D56 -0.02407 0.00790 0.000001000.00000 131 D57 -0.02682 0.00099 0.000001000.00000 132 D58 -0.11425 0.00907 0.000001000.00000 133 D59 -0.00799 -0.00750 0.000001000.00000 134 D60 -0.01074 -0.01440 0.000001000.00000 135 D61 -0.09817 -0.00633 0.000001000.00000 136 D62 0.00221 -0.00217 0.000001000.00000 137 D63 -0.06210 -0.03459 0.000001000.00000 138 D64 0.07118 0.03360 0.000001000.00000 139 D65 0.05488 0.04001 0.000001000.00000 140 D66 -0.00943 0.00760 0.000001000.00000 141 D67 0.12384 0.07578 0.000001000.00000 142 D68 -0.07165 -0.03395 0.000001000.00000 143 D69 -0.13596 -0.06636 0.000001000.00000 144 D70 -0.00268 0.00182 0.000001000.00000 145 D71 -0.04523 0.03805 0.000001000.00000 146 D72 -0.01182 0.04176 0.000001000.00000 147 D73 -0.00128 -0.02025 0.000001000.00000 148 D74 0.03212 -0.01654 0.000001000.00000 149 D75 0.14068 0.05022 0.000001000.00000 150 D76 0.17409 0.05392 0.000001000.00000 151 D77 -0.03365 0.01626 0.000001000.00000 152 D78 -0.05017 0.00390 0.000001000.00000 153 D79 0.01680 0.00761 0.000001000.00000 154 D80 0.00027 -0.00476 0.000001000.00000 155 D81 -0.14239 -0.04836 0.000001000.00000 156 D82 -0.15891 -0.06072 0.000001000.00000 157 D83 -0.01796 -0.02131 0.000001000.00000 158 D84 -0.00372 -0.01057 0.000001000.00000 159 D85 0.01263 0.02557 0.000001000.00000 160 D86 -0.01655 0.02233 0.000001000.00000 RFO step: Lambda0=8.050820827D-03 Lambda=-8.35317087D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.726 Iteration 1 RMS(Cart)= 0.05140470 RMS(Int)= 0.00187810 Iteration 2 RMS(Cart)= 0.00204639 RMS(Int)= 0.00122833 Iteration 3 RMS(Cart)= 0.00000176 RMS(Int)= 0.00122833 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00122833 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88861 -0.04667 0.00000 -0.03731 -0.03682 2.85179 R2 2.50628 0.04705 0.00000 0.04922 0.04962 2.55590 R3 2.02321 -0.00062 0.00000 -0.00055 -0.00055 2.02266 R4 2.50828 0.04966 0.00000 0.05294 0.05295 2.56124 R5 2.02356 -0.00036 0.00000 -0.00032 -0.00032 2.02324 R6 2.97207 -0.01345 0.00000 -0.03010 -0.03011 2.94196 R7 4.75262 -0.02279 0.00000 0.07166 0.07079 4.82341 R8 2.04105 0.00112 0.00000 0.00284 0.00284 2.04388 R9 2.96183 0.00970 0.00000 0.01119 0.01237 2.97420 R10 2.04311 -0.00083 0.00000 -0.00194 -0.00194 2.04117 R11 2.04652 -0.00178 0.00000 -0.00247 -0.00247 2.04404 R12 2.96888 -0.01545 0.00000 -0.03291 -0.03209 2.93680 R13 2.04276 -0.00112 0.00000 -0.00228 -0.00228 2.04048 R14 2.04677 -0.00152 0.00000 -0.00195 -0.00195 2.04482 R15 4.46795 -0.01786 0.00000 0.08813 0.08815 4.55610 R16 2.04136 0.00140 0.00000 0.00298 0.00298 2.04434 R17 2.49863 0.04656 0.00000 0.05446 0.05327 2.55190 R18 2.90806 -0.01511 0.00000 -0.02693 -0.02682 2.88124 R19 2.04144 -0.00241 0.00000 -0.00431 -0.00431 2.03713 R20 2.90628 -0.01636 0.00000 -0.02813 -0.02795 2.87833 R21 2.04140 -0.00243 0.00000 -0.00467 -0.00467 2.03673 R22 2.62282 0.00767 0.00000 0.00695 0.00657 2.62940 R23 2.24637 -0.00409 0.00000 -0.00323 -0.00323 2.24314 R24 2.62082 0.00611 0.00000 0.00488 0.00446 2.62528 R25 2.24633 -0.00413 0.00000 -0.00314 -0.00314 2.24320 A1 1.96868 0.00695 0.00000 0.02985 0.02852 1.99720 A2 2.15125 -0.00645 0.00000 -0.02942 -0.02889 2.12236 A3 2.16283 -0.00052 0.00000 -0.00134 -0.00095 2.16188 A4 1.97429 0.01050 0.00000 0.03758 0.03589 2.01018 A5 2.14848 -0.00819 0.00000 -0.03274 -0.03201 2.11646 A6 2.16011 -0.00233 0.00000 -0.00547 -0.00476 2.15534 A7 2.01485 0.00420 0.00000 0.04414 0.03743 2.05228 A8 1.87475 -0.00873 0.00000 -0.05440 -0.05195 1.82280 A9 1.94509 0.00919 0.00000 0.04693 0.04472 1.98981 A10 1.75625 -0.01098 0.00000 -0.06748 -0.06591 1.69034 A11 1.94267 0.00733 0.00000 0.03028 0.02773 1.97039 A12 1.91833 -0.00451 0.00000 -0.01908 -0.01923 1.89910 A13 1.89379 0.00587 0.00000 0.03003 0.02900 1.92279 A14 1.86672 -0.00282 0.00000 -0.02081 -0.02065 1.84608 A15 1.95558 -0.00429 0.00000 -0.01113 -0.01102 1.94455 A16 1.92258 -0.00545 0.00000 -0.01130 -0.01143 1.91115 A17 1.93994 0.00453 0.00000 0.00816 0.00905 1.94899 A18 1.88392 0.00166 0.00000 0.00326 0.00296 1.88687 A19 1.89272 0.00505 0.00000 0.02923 0.02909 1.92182 A20 1.92590 -0.00382 0.00000 -0.00764 -0.00810 1.91780 A21 1.93786 0.00347 0.00000 0.00548 0.00618 1.94404 A22 1.86293 -0.00467 0.00000 -0.02445 -0.02421 1.83872 A23 1.95872 -0.00219 0.00000 -0.00803 -0.00852 1.95019 A24 1.88443 0.00167 0.00000 0.00369 0.00351 1.88795 A25 2.02172 0.00812 0.00000 0.05023 0.04256 2.06428 A26 1.99426 -0.01047 0.00000 -0.06089 -0.05894 1.93532 A27 1.94241 0.00747 0.00000 0.04738 0.04512 1.98753 A28 1.84327 -0.01431 0.00000 -0.07665 -0.07532 1.76796 A29 1.94027 0.00566 0.00000 0.03097 0.02816 1.96843 A30 1.69318 0.00126 0.00000 -0.00699 -0.00643 1.68674 A31 1.71947 0.00496 0.00000 0.01803 0.01786 1.73733 A32 1.93000 -0.00631 0.00000 -0.04810 -0.04818 1.88183 A33 2.00588 -0.01353 0.00000 -0.07323 -0.07260 1.93328 A34 1.89546 -0.00607 0.00000 -0.00775 -0.00769 1.88778 A35 2.01556 0.00672 0.00000 0.04435 0.04367 2.05923 A36 1.89108 0.01267 0.00000 0.05959 0.05646 1.94753 A37 1.93300 -0.00596 0.00000 -0.00322 -0.00397 1.92903 A38 1.83186 -0.00162 0.00000 -0.03675 -0.03688 1.79498 A39 1.87985 -0.00920 0.00000 -0.06742 -0.06581 1.81404 A40 1.89858 -0.00329 0.00000 -0.00540 -0.00568 1.89290 A41 2.02346 0.00952 0.00000 0.04865 0.04705 2.07050 A42 1.88704 0.00990 0.00000 0.05725 0.05465 1.94170 A43 1.83141 0.00409 0.00000 0.00839 0.00863 1.84004 A44 2.31534 -0.00455 0.00000 -0.01084 -0.01099 2.30435 A45 2.13640 0.00046 0.00000 0.00255 0.00240 2.13880 A46 1.96489 -0.00052 0.00000 -0.00635 -0.00680 1.95809 A47 1.83300 0.00559 0.00000 0.00985 0.00997 1.84298 A48 2.31236 -0.00656 0.00000 -0.01378 -0.01388 2.29848 A49 2.13782 0.00097 0.00000 0.00394 0.00384 2.14166 D1 -0.00165 -0.00126 0.00000 0.00015 0.00066 -0.00100 D2 -3.11730 -0.00015 0.00000 0.02632 0.02559 -3.09171 D3 3.10950 -0.00219 0.00000 -0.03169 -0.03018 3.07931 D4 -0.00615 -0.00108 0.00000 -0.00553 -0.00525 -0.01140 D5 -0.94517 0.02101 0.00000 0.11200 0.11427 -0.83091 D6 1.20347 -0.00123 0.00000 -0.00561 -0.00430 1.19917 D7 3.09933 -0.00104 0.00000 -0.01976 -0.02014 3.07919 D8 2.22710 0.02207 0.00000 0.14466 0.14645 2.37355 D9 -1.90745 -0.00018 0.00000 0.02705 0.02789 -1.87956 D10 -0.01158 0.00001 0.00000 0.01290 0.01204 0.00046 D11 0.94650 -0.02073 0.00000 -0.11398 -0.11589 0.83060 D12 -0.99604 -0.00395 0.00000 -0.01997 -0.02116 -1.01719 D13 -3.09819 0.00171 0.00000 0.01036 0.01050 -3.08769 D14 -2.22124 -0.02195 0.00000 -0.14081 -0.14189 -2.36314 D15 2.11941 -0.00517 0.00000 -0.04680 -0.04716 2.07225 D16 0.01726 0.00049 0.00000 -0.01646 -0.01550 0.00176 D17 -0.90902 0.02162 0.00000 0.10956 0.11096 -0.79806 D18 1.16462 0.01675 0.00000 0.10075 0.10112 1.26574 D19 -3.05747 0.01461 0.00000 0.08553 0.08626 -2.97121 D20 1.10236 0.00631 0.00000 0.02249 0.02379 1.12615 D21 -3.10718 0.00144 0.00000 0.01368 0.01396 -3.09323 D22 -1.04608 -0.00070 0.00000 -0.00154 -0.00091 -1.04699 D23 3.13446 -0.00171 0.00000 -0.02286 -0.02244 3.11202 D24 -1.07508 -0.00658 0.00000 -0.03167 -0.03228 -1.10736 D25 0.98602 -0.00873 0.00000 -0.04689 -0.04714 0.93887 D26 0.97432 -0.00370 0.00000 -0.00572 -0.00539 0.96893 D27 -1.07175 0.00404 0.00000 0.02296 0.02310 -1.04865 D28 -3.07954 -0.00239 0.00000 0.00517 0.00493 -3.07462 D29 -1.13975 0.00040 0.00000 -0.00077 -0.00028 -1.14003 D30 3.09736 0.00815 0.00000 0.02791 0.02822 3.12558 D31 1.08957 0.00172 0.00000 0.01013 0.01004 1.09961 D32 3.09333 -0.00056 0.00000 0.00658 0.00681 3.10014 D33 1.04726 0.00718 0.00000 0.03526 0.03531 1.08256 D34 -0.96053 0.00075 0.00000 0.01747 0.01713 -0.94341 D35 0.00562 0.00172 0.00000 0.00371 0.00331 0.00892 D36 2.04035 -0.00310 0.00000 -0.01299 -0.01368 2.02667 D37 -2.15408 -0.00127 0.00000 -0.00983 -0.01062 -2.16470 D38 -2.03245 0.00477 0.00000 0.01766 0.01802 -2.01443 D39 0.00229 -0.00006 0.00000 0.00096 0.00103 0.00332 D40 2.09104 0.00178 0.00000 0.00413 0.00409 2.09514 D41 2.16346 0.00334 0.00000 0.01573 0.01605 2.17951 D42 -2.08499 -0.00148 0.00000 -0.00097 -0.00094 -2.08593 D43 0.00376 0.00035 0.00000 0.00220 0.00213 0.00589 D44 0.90391 -0.02162 0.00000 -0.10983 -0.11164 0.79226 D45 -1.32212 -0.00180 0.00000 -0.00219 -0.00354 -1.32566 D46 -3.13955 0.00130 0.00000 0.02983 0.02961 -3.10993 D47 -1.17101 -0.01722 0.00000 -0.10287 -0.10373 -1.27474 D48 2.88615 0.00259 0.00000 0.00476 0.00437 2.89052 D49 1.06872 0.00570 0.00000 0.03679 0.03752 1.10625 D50 3.05105 -0.01512 0.00000 -0.08763 -0.08871 2.96234 D51 0.82502 0.00469 0.00000 0.02001 0.01939 0.84441 D52 -0.99240 0.00780 0.00000 0.05203 0.05255 -0.93986 D53 -1.05359 0.00641 0.00000 0.02229 0.02063 -1.03296 D54 0.92958 -0.00008 0.00000 0.00644 0.00459 0.93417 D55 3.07721 0.00163 0.00000 -0.00744 -0.00750 3.06971 D56 1.18886 -0.00186 0.00000 -0.01664 -0.01593 1.17293 D57 -3.11116 -0.00835 0.00000 -0.03249 -0.03197 3.14006 D58 -0.96353 -0.00664 0.00000 -0.04637 -0.04406 -1.00759 D59 -3.09872 0.00092 0.00000 -0.00605 -0.00639 -3.10511 D60 -1.11555 -0.00557 0.00000 -0.02190 -0.02243 -1.13798 D61 1.03208 -0.00387 0.00000 -0.03578 -0.03453 0.99756 D62 0.00100 -0.00060 0.00000 -0.00059 -0.00063 0.00037 D63 2.00567 -0.00772 0.00000 -0.04967 -0.04989 1.95577 D64 -2.14734 0.00945 0.00000 0.05581 0.05632 -2.09102 D65 -2.00926 0.00613 0.00000 0.04702 0.04716 -1.96211 D66 -0.00460 -0.00098 0.00000 -0.00206 -0.00211 -0.00671 D67 2.12558 0.01618 0.00000 0.10343 0.10411 2.22968 D68 2.14640 -0.01040 0.00000 -0.05562 -0.05567 2.09073 D69 -2.13212 -0.01752 0.00000 -0.10470 -0.10493 -2.23705 D70 -0.00194 -0.00035 0.00000 0.00079 0.00128 -0.00066 D71 -1.89411 -0.00117 0.00000 -0.00597 -0.00660 -1.90071 D72 1.24635 -0.00018 0.00000 0.00766 0.00686 1.25320 D73 -0.02561 -0.00134 0.00000 -0.01127 -0.01143 -0.03704 D74 3.11486 -0.00036 0.00000 0.00236 0.00202 3.11687 D75 2.17616 0.01138 0.00000 0.07805 0.07958 2.25574 D76 -0.96656 0.01236 0.00000 0.09168 0.09304 -0.87353 D77 2.10265 -0.00649 0.00000 -0.01135 -0.01118 2.09147 D78 -1.02920 -0.00568 0.00000 -0.02342 -0.02315 -1.05235 D79 0.03321 0.00292 0.00000 0.01462 0.01485 0.04806 D80 -3.09864 0.00373 0.00000 0.00255 0.00288 -3.09576 D81 -2.17776 -0.01337 0.00000 -0.08066 -0.08160 -2.25935 D82 0.97358 -0.01257 0.00000 -0.09273 -0.09357 0.88001 D83 -0.05147 -0.00398 0.00000 -0.02257 -0.02286 -0.07434 D84 3.08163 -0.00471 0.00000 -0.01215 -0.01241 3.06922 D85 0.04893 0.00342 0.00000 0.02139 0.02164 0.07057 D86 -3.09167 0.00256 0.00000 0.00949 0.00972 -3.08196 Item Value Threshold Converged? Maximum Force 0.049662 0.000450 NO RMS Force 0.011030 0.000300 NO Maximum Displacement 0.227587 0.001800 NO RMS Displacement 0.051090 0.001200 NO Predicted change in Energy=-4.567400D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.642050 -1.709123 -2.516198 2 6 0 -4.630724 -0.200114 -2.528709 3 6 0 -4.884611 0.368385 -3.732586 4 6 0 -6.105231 -0.164695 -4.538559 5 6 0 -6.113035 -1.738550 -4.533920 6 6 0 -4.906672 -2.276510 -3.715098 7 6 0 -3.089522 -1.913671 -5.257549 8 6 0 -3.073583 -0.563425 -5.271045 9 6 0 -1.787736 -0.089727 -4.606074 10 8 0 -1.084636 -1.248701 -4.292275 11 6 0 -1.807032 -2.397436 -4.589818 12 1 0 -4.399260 -2.264544 -1.634044 13 1 0 -4.388653 0.361048 -1.649619 14 1 0 -4.819961 1.448028 -3.731802 15 1 0 -6.980498 0.201745 -4.022481 16 1 0 -6.117645 0.231802 -5.544852 17 1 0 -6.991237 -2.099901 -4.020007 18 1 0 -6.123485 -2.136038 -5.540289 19 1 0 -4.852444 -3.356953 -3.709744 20 1 0 -3.269947 -2.426750 -6.188294 21 1 0 -3.240236 -0.054301 -6.206274 22 8 0 -1.372741 0.995031 -4.360931 23 8 0 -1.408436 -3.487876 -4.342540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509103 0.000000 3 C 2.419602 1.355348 0.000000 4 C 2.935319 2.492975 1.556818 0.000000 5 C 2.497172 2.930001 2.567165 1.573881 0.000000 6 C 1.352522 2.407299 2.645045 2.564058 1.554086 7 C 3.157085 3.571855 3.279579 3.559546 3.113830 8 C 3.370740 3.174443 2.552440 3.144267 3.341039 9 C 3.890646 3.522812 3.250151 4.318674 4.629475 10 O 4.002702 4.096881 4.167496 5.142188 5.057978 11 C 3.579246 4.129120 4.225649 4.843788 4.356480 12 H 1.070344 2.261830 3.401729 3.969372 3.409249 13 H 2.258490 1.070655 2.141210 3.401326 3.962449 14 H 3.387764 2.049296 1.081577 2.214419 3.531248 15 H 3.374706 2.813233 2.122392 1.080141 2.186047 16 H 3.888099 3.390369 2.196210 1.081661 2.214563 17 H 2.816527 3.377155 3.257747 2.190644 1.079777 18 H 3.394412 3.878885 3.327872 2.211332 1.082074 19 H 2.045523 3.377816 3.725547 3.528020 2.210789 20 H 3.985215 4.494684 4.055912 3.984640 3.360614 21 H 4.280207 3.934361 3.000295 3.316875 3.726451 22 O 4.626432 3.924266 3.622256 4.875755 5.474740 23 O 4.117735 4.947980 5.227484 5.756895 5.022950 6 7 8 9 10 6 C 0.000000 7 C 2.410984 0.000000 8 C 2.952262 1.350408 0.000000 9 C 3.911984 2.333632 1.523148 0.000000 10 O 3.999686 2.322392 2.320238 1.391417 0.000000 11 C 3.222969 1.524688 2.330627 2.307847 1.389237 12 H 2.142055 3.868891 4.228357 4.514737 4.368622 13 H 3.389877 4.458615 3.962170 3.963407 4.526749 14 H 3.725585 4.077173 3.076531 3.510474 4.641026 15 H 3.246072 4.597833 4.172335 5.233575 6.077644 16 H 3.332579 3.722247 3.158111 4.442161 5.393701 17 H 2.114135 4.097508 4.390201 5.608983 5.973826 18 H 2.198110 3.055212 3.442020 4.884553 5.266394 19 H 1.081816 2.754389 3.661394 4.568436 4.356655 20 H 2.969535 1.078003 2.086117 3.187796 3.123823 21 H 3.731110 2.092857 1.077791 2.161400 3.120352 22 O 4.858884 3.494540 2.479911 1.187020 2.263196 23 O 3.754830 2.478188 3.491024 3.429393 2.263024 11 12 13 14 15 11 C 0.000000 12 H 3.933689 0.000000 13 H 4.787356 2.625660 0.000000 14 H 4.959992 4.284947 2.388104 0.000000 15 H 5.817418 4.295346 3.517600 2.511102 0.000000 16 H 5.138712 4.947627 4.263679 2.539752 1.750152 17 H 5.223905 3.526793 4.295166 4.169568 2.301672 18 H 4.427583 4.271794 4.937853 4.220821 2.916066 19 H 3.312059 2.388988 4.275834 4.805142 4.158214 20 H 2.167049 4.694982 5.442692 4.842603 5.036657 21 H 3.187050 5.209012 4.717466 3.297807 4.338671 22 O 3.427803 5.217333 4.104738 3.533318 5.673693 23 O 1.187048 4.216340 5.563069 6.031140 6.690561 16 17 18 19 20 16 H 0.000000 17 H 2.919787 0.000000 18 H 2.367851 1.750874 0.000000 19 H 4.224632 2.500175 2.541078 0.000000 20 H 3.948582 4.319294 2.940596 3.084280 0.000000 21 H 2.966280 4.799401 3.618050 4.442903 2.372703 22 O 4.949576 6.423576 5.810684 5.610004 4.318244 23 O 6.120311 5.761785 5.049135 3.504107 2.828077 21 22 23 21 H 0.000000 22 O 2.827354 0.000000 23 O 4.314908 4.483087 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.320696 -0.741387 1.480736 2 6 0 -1.510365 0.754710 1.424948 3 6 0 -1.634066 1.274124 0.179205 4 6 0 -2.620352 0.572398 -0.799825 5 6 0 -2.417214 -0.987500 -0.749273 6 6 0 -1.303043 -1.348475 0.272247 7 6 0 0.680336 -0.750398 -0.961184 8 6 0 0.516675 0.589076 -1.012420 9 6 0 1.598163 1.239932 -0.159924 10 8 0 2.388409 0.190978 0.299692 11 6 0 1.886773 -1.048323 -0.077768 12 1 0 -1.155957 -1.251714 2.407054 13 1 0 -1.495893 1.350206 2.314597 14 1 0 -1.716156 2.352377 0.158171 15 1 0 -3.610603 0.818724 -0.445663 16 1 0 -2.518003 0.956095 -1.805952 17 1 0 -3.312152 -1.462448 -0.375873 18 1 0 -2.206218 -1.389952 -1.731311 19 1 0 -1.105748 -2.411127 0.318871 20 1 0 0.728229 -1.290167 -1.893088 21 1 0 0.441378 1.063632 -1.977179 22 8 0 1.816864 2.373209 0.117331 23 8 0 2.381458 -2.071757 0.264217 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2206721 0.6912082 0.5563652 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 782.3957915148 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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. NBasis= 137 RedAO= T EigKep= 4.42D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\new\Files\endo_opt+freq_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000740 -0.002829 -0.000681 Ang= -0.34 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+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. Keep R1 ints in memory in canonical form, NReq=46075041. 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) = -605.529456821 A.U. after 15 cycles NFock= 15 Conv=0.52D-08 -V/T= 2.0027 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001911282 0.067500404 -0.005780891 2 6 0.001358755 -0.066257526 -0.005612021 3 6 -0.031846754 0.031564697 0.013066330 4 6 0.023817742 -0.013950780 -0.005916327 5 6 0.025698520 0.014804250 -0.006832064 6 6 -0.033888495 -0.048534229 0.014183527 7 6 0.024928247 0.001715793 -0.011460924 8 6 0.033468563 0.014586576 -0.019801488 9 6 -0.020398380 -0.009411680 0.012116887 10 8 0.004161443 -0.001089102 0.008726837 11 6 -0.018876391 0.010779244 0.012843135 12 1 0.011959027 0.000719485 -0.003218074 13 1 0.012579642 -0.000714689 -0.003096561 14 1 0.006305348 -0.002440496 -0.010152195 15 1 -0.000336843 0.001846983 0.000063977 16 1 0.001274730 -0.000969271 0.000479661 17 1 -0.000497905 -0.001167146 0.000102184 18 1 0.001585192 0.000388093 0.000840297 19 1 0.002578757 0.001865068 -0.007754636 20 1 -0.025317146 -0.010252899 0.014043946 21 1 -0.023357685 0.009442196 0.012783599 22 8 0.001902597 0.000814744 -0.005067637 23 8 0.000989753 -0.001239714 -0.004557563 ------------------------------------------------------------------- Cartesian Forces: Max 0.067500404 RMS 0.018193026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039993981 RMS 0.006886001 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06942 0.00441 0.00645 0.00740 0.00883 Eigenvalues --- 0.01009 0.01716 0.01826 0.01917 0.02365 Eigenvalues --- 0.03219 0.03250 0.03500 0.03716 0.03945 Eigenvalues --- 0.04615 0.04935 0.04984 0.05077 0.05613 Eigenvalues --- 0.06030 0.06106 0.06258 0.07347 0.07724 Eigenvalues --- 0.07886 0.08143 0.08503 0.09013 0.10158 Eigenvalues --- 0.10813 0.12624 0.13374 0.15308 0.15974 Eigenvalues --- 0.16010 0.19490 0.22126 0.23993 0.24618 Eigenvalues --- 0.24997 0.24999 0.25657 0.28453 0.28945 Eigenvalues --- 0.32138 0.35506 0.35510 0.35772 0.35777 Eigenvalues --- 0.35803 0.35806 0.36024 0.36031 0.37105 Eigenvalues --- 0.37107 0.38577 0.38961 0.42839 0.45281 Eigenvalues --- 0.46497 1.10359 1.103721000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R15 R1 R17 R2 1 0.65945 0.62835 0.16649 -0.11844 -0.09785 R4 D67 D69 D14 D8 1 -0.09711 0.08533 -0.07818 -0.07296 0.06970 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.15241 0.16649 -0.01360 -0.06942 2 R2 0.14302 -0.09785 -0.00064 0.00441 3 R3 -0.00112 0.00177 -0.00448 0.00645 4 R4 0.14662 -0.09711 -0.00021 0.00740 5 R5 -0.00057 0.00130 -0.00267 0.00883 6 R6 -0.05659 -0.00134 -0.02429 0.01009 7 R7 -0.27018 0.65945 0.00355 0.01716 8 R8 0.00320 0.00038 0.02289 0.01826 9 R9 0.02681 -0.00145 -0.00862 0.01917 10 R10 -0.00255 -0.00059 0.00205 0.02365 11 R11 -0.00420 0.00155 0.02378 0.03219 12 R12 -0.05746 -0.00026 -0.01293 0.03250 13 R13 -0.00318 0.00006 0.05145 0.03500 14 R14 -0.00345 0.00160 -0.00436 0.03716 15 R15 -0.20122 0.62835 0.00150 0.03945 16 R16 0.00361 -0.00072 0.00704 0.04615 17 R17 0.13544 -0.11844 -0.00953 0.04935 18 R18 -0.05452 -0.00416 -0.00603 0.04984 19 R19 -0.00667 -0.00527 -0.00033 0.05077 20 R20 -0.05660 -0.00134 -0.00996 0.05613 21 R21 -0.00705 -0.00672 -0.00068 0.06030 22 R22 0.01657 -0.00173 0.02269 0.06106 23 R23 -0.00410 -0.00261 0.00444 0.06258 24 R24 0.01244 -0.00179 -0.00861 0.07347 25 R25 -0.00405 -0.00194 -0.00507 0.07724 26 A1 0.05055 -0.00505 -0.00766 0.07886 27 A2 -0.04088 -0.01521 -0.00463 0.08143 28 A3 -0.01285 0.01935 0.00812 0.08503 29 A4 0.06134 -0.00550 -0.00213 0.09013 30 A5 -0.04565 -0.01294 -0.00235 0.10158 31 A6 -0.01780 0.01795 -0.00166 0.10813 32 A7 0.04778 0.04247 0.00157 0.12624 33 A8 -0.08834 -0.01001 -0.00663 0.13374 34 A9 0.07555 -0.00483 -0.00817 0.15308 35 A10 -0.09060 -0.05327 0.00198 0.15974 36 A11 0.04189 0.00607 -0.00258 0.16010 37 A12 -0.04436 0.00657 -0.00107 0.19490 38 A13 0.04210 0.01153 -0.00717 0.22126 39 A14 -0.02616 -0.01138 0.00393 0.23993 40 A15 -0.02510 0.01057 0.00037 0.24618 41 A16 -0.01643 -0.01082 0.00308 0.24997 42 A17 0.01862 0.00097 0.00228 0.24999 43 A18 0.00350 -0.00226 -0.01419 0.25657 44 A19 0.04535 0.01102 -0.00036 0.28453 45 A20 -0.01156 -0.01169 -0.01376 0.28945 46 A21 0.01303 0.00189 -0.03086 0.32138 47 A22 -0.03287 -0.00772 -0.00089 0.35506 48 A23 -0.02246 0.00797 -0.00012 0.35510 49 A24 0.00503 -0.00271 -0.00316 0.35772 50 A25 0.05422 0.03958 -0.00011 0.35777 51 A26 -0.12269 0.01264 0.00008 0.35803 52 A27 0.07419 0.00157 0.00056 0.35806 53 A28 -0.12270 -0.03821 -0.00006 0.36024 54 A29 0.04158 0.01015 -0.00145 0.36031 55 A30 0.02425 -0.04972 -0.00016 0.37105 56 A31 0.06911 -0.05171 0.00004 0.37107 57 A32 -0.08120 -0.02952 -0.00447 0.38577 58 A33 -0.14305 -0.01141 0.00069 0.38961 59 A34 -0.01802 0.02257 0.01017 0.42839 60 A35 0.08234 0.02471 0.00079 0.45281 61 A36 0.07222 0.03160 0.00335 0.46497 62 A37 -0.01971 0.01681 0.00012 1.10359 63 A38 -0.04557 -0.04551 0.00026 1.10372 64 A39 -0.10113 -0.04985 0.000001000.00000 65 A40 -0.01579 0.01388 0.000001000.00000 66 A41 0.08827 0.01830 0.000001000.00000 67 A42 0.07090 0.03440 0.000001000.00000 68 A43 0.02023 -0.01074 0.000001000.00000 69 A44 -0.02459 0.00266 0.000001000.00000 70 A45 0.00433 0.00809 0.000001000.00000 71 A46 -0.01087 -0.01204 0.000001000.00000 72 A47 0.02206 -0.01484 0.000001000.00000 73 A48 -0.02969 0.00607 0.000001000.00000 74 A49 0.00734 0.00889 0.000001000.00000 75 D1 0.00093 0.00556 0.000001000.00000 76 D2 0.04605 0.01523 0.000001000.00000 77 D3 -0.05479 -0.00958 0.000001000.00000 78 D4 -0.00967 0.00009 0.000001000.00000 79 D5 0.19067 0.05276 0.000001000.00000 80 D6 -0.03173 0.03931 0.000001000.00000 81 D7 -0.03389 -0.01311 0.000001000.00000 82 D8 0.24886 0.06970 0.000001000.00000 83 D9 0.02646 0.05624 0.000001000.00000 84 D10 0.02430 0.00382 0.000001000.00000 85 D11 -0.18878 -0.06201 0.000001000.00000 86 D12 -0.04526 -0.00945 0.000001000.00000 87 D13 0.02554 -0.00838 0.000001000.00000 88 D14 -0.23586 -0.07296 0.000001000.00000 89 D15 -0.09233 -0.02040 0.000001000.00000 90 D16 -0.02154 -0.01933 0.000001000.00000 91 D17 0.18297 0.05001 0.000001000.00000 92 D18 0.17044 0.03669 0.000001000.00000 93 D19 0.14623 0.03280 0.000001000.00000 94 D20 0.04020 0.01986 0.000001000.00000 95 D21 0.02767 0.00654 0.000001000.00000 96 D22 0.00347 0.00266 0.000001000.00000 97 D23 -0.04329 0.00181 0.000001000.00000 98 D24 -0.05582 -0.01151 0.000001000.00000 99 D25 -0.08003 -0.01539 0.000001000.00000 100 D26 -0.00813 0.01277 0.000001000.00000 101 D27 0.04247 0.01338 0.000001000.00000 102 D28 0.02035 0.01202 0.000001000.00000 103 D29 0.00018 -0.01008 0.000001000.00000 104 D30 0.05078 -0.00947 0.000001000.00000 105 D31 0.02866 -0.01083 0.000001000.00000 106 D32 0.00799 0.00485 0.000001000.00000 107 D33 0.05859 0.00546 0.000001000.00000 108 D34 0.03647 0.00410 0.000001000.00000 109 D35 0.00723 -0.00286 0.000001000.00000 110 D36 -0.01313 -0.01262 0.000001000.00000 111 D37 -0.00610 -0.02251 0.000001000.00000 112 D38 0.02430 0.01059 0.000001000.00000 113 D39 0.00394 0.00083 0.000001000.00000 114 D40 0.01097 -0.00906 0.000001000.00000 115 D41 0.01895 0.01994 0.000001000.00000 116 D42 -0.00140 0.01018 0.000001000.00000 117 D43 0.00562 0.00029 0.000001000.00000 118 D44 -0.19042 -0.04343 0.000001000.00000 119 D45 0.02675 -0.05295 0.000001000.00000 120 D46 0.04525 0.01802 0.000001000.00000 121 D47 -0.18135 -0.03089 0.000001000.00000 122 D48 0.03583 -0.04041 0.000001000.00000 123 D49 0.05433 0.03056 0.000001000.00000 124 D50 -0.15642 -0.02720 0.000001000.00000 125 D51 0.06075 -0.03672 0.000001000.00000 126 D52 0.07926 0.03425 0.000001000.00000 127 D53 0.04303 -0.01969 0.000001000.00000 128 D54 0.02648 -0.02593 0.000001000.00000 129 D55 -0.02601 -0.01320 0.000001000.00000 130 D56 -0.03339 0.01053 0.000001000.00000 131 D57 -0.04994 0.00429 0.000001000.00000 132 D58 -0.10243 0.01701 0.000001000.00000 133 D59 -0.01048 -0.00096 0.000001000.00000 134 D60 -0.02703 -0.00721 0.000001000.00000 135 D61 -0.07952 0.00552 0.000001000.00000 136 D62 0.00049 -0.00194 0.000001000.00000 137 D63 -0.07206 -0.03974 0.000001000.00000 138 D64 0.08904 0.03810 0.000001000.00000 139 D65 0.06614 0.04529 0.000001000.00000 140 D66 -0.00641 0.00749 0.000001000.00000 141 D67 0.15470 0.08533 0.000001000.00000 142 D68 -0.08654 -0.04038 0.000001000.00000 143 D69 -0.15909 -0.07818 0.000001000.00000 144 D70 0.00201 -0.00034 0.000001000.00000 145 D71 -0.04689 0.04683 0.000001000.00000 146 D72 -0.01968 0.03568 0.000001000.00000 147 D73 -0.01173 -0.01521 0.000001000.00000 148 D74 0.01548 -0.02636 0.000001000.00000 149 D75 0.13994 0.06094 0.000001000.00000 150 D76 0.16716 0.04979 0.000001000.00000 151 D77 -0.02936 0.00544 0.000001000.00000 152 D78 -0.04800 0.00902 0.000001000.00000 153 D79 0.02218 0.00277 0.000001000.00000 154 D80 0.00355 0.00634 0.000001000.00000 155 D81 -0.14001 -0.06089 0.000001000.00000 156 D82 -0.15865 -0.05731 0.000001000.00000 157 D83 -0.03064 -0.01209 0.000001000.00000 158 D84 -0.01416 -0.01524 0.000001000.00000 159 D85 0.02680 0.01645 0.000001000.00000 160 D86 0.00230 0.02634 0.000001000.00000 RFO step: Lambda0=2.570166217D-03 Lambda=-6.37942010D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.731 Iteration 1 RMS(Cart)= 0.06460887 RMS(Int)= 0.00228143 Iteration 2 RMS(Cart)= 0.00240793 RMS(Int)= 0.00132822 Iteration 3 RMS(Cart)= 0.00000256 RMS(Int)= 0.00132822 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00132822 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85179 -0.03999 0.00000 -0.09975 -0.09861 2.75318 R2 2.55590 0.00599 0.00000 -0.02552 -0.02475 2.53115 R3 2.02266 -0.00031 0.00000 -0.00040 -0.00040 2.02226 R4 2.56124 0.00678 0.00000 -0.02663 -0.02636 2.53488 R5 2.02324 -0.00007 0.00000 0.00020 0.00020 2.02344 R6 2.94196 -0.01246 0.00000 -0.04763 -0.04797 2.89399 R7 4.82341 -0.01728 0.00000 -0.00842 -0.00931 4.81411 R8 2.04388 -0.00207 0.00000 -0.00871 -0.00871 2.03517 R9 2.97420 -0.00138 0.00000 -0.01505 -0.01461 2.95959 R10 2.04117 0.00093 0.00000 0.00418 0.00418 2.04536 R11 2.04404 -0.00082 0.00000 -0.00142 -0.00142 2.04262 R12 2.93680 -0.01346 0.00000 -0.04878 -0.04813 2.88867 R13 2.04048 0.00084 0.00000 0.00421 0.00421 2.04469 R14 2.04482 -0.00094 0.00000 -0.00210 -0.00210 2.04272 R15 4.55610 -0.01398 0.00000 0.01538 0.01543 4.57153 R16 2.04434 -0.00177 0.00000 -0.00795 -0.00795 2.03638 R17 2.55190 0.00708 0.00000 -0.01507 -0.01557 2.53633 R18 2.88124 -0.01022 0.00000 -0.03430 -0.03412 2.84712 R19 2.03713 -0.00301 0.00000 -0.01045 -0.01045 2.02668 R20 2.87833 -0.01108 0.00000 -0.03518 -0.03469 2.84364 R21 2.03673 -0.00302 0.00000 -0.01072 -0.01072 2.02601 R22 2.62940 0.00115 0.00000 0.00063 -0.00015 2.62925 R23 2.24314 0.00036 0.00000 0.00106 0.00106 2.24421 R24 2.62528 0.00021 0.00000 -0.00175 -0.00273 2.62255 R25 2.24320 0.00052 0.00000 0.00141 0.00141 2.24460 A1 1.99720 0.00655 0.00000 0.03968 0.03937 2.03657 A2 2.12236 -0.00342 0.00000 -0.01917 -0.01928 2.10308 A3 2.16188 -0.00324 0.00000 -0.02291 -0.02321 2.13867 A4 2.01018 0.00831 0.00000 0.04150 0.04072 2.05090 A5 2.11646 -0.00416 0.00000 -0.01863 -0.01849 2.09797 A6 2.15534 -0.00424 0.00000 -0.02461 -0.02448 2.13086 A7 2.05228 0.00134 0.00000 0.02521 0.01964 2.07192 A8 1.82280 -0.00764 0.00000 -0.05363 -0.05219 1.77060 A9 1.98981 0.00707 0.00000 0.04329 0.04106 2.03087 A10 1.69034 -0.00501 0.00000 -0.05120 -0.05008 1.64025 A11 1.97039 0.00363 0.00000 0.03151 0.02908 1.99947 A12 1.89910 -0.00378 0.00000 -0.03020 -0.03003 1.86907 A13 1.92279 0.00204 0.00000 0.02069 0.01964 1.94243 A14 1.84608 -0.00031 0.00000 -0.00238 -0.00211 1.84397 A15 1.94455 -0.00184 0.00000 -0.00506 -0.00474 1.93982 A16 1.91115 -0.00358 0.00000 -0.01662 -0.01664 1.89451 A17 1.94899 0.00295 0.00000 0.00296 0.00350 1.95249 A18 1.88687 0.00044 0.00000 -0.00077 -0.00095 1.88592 A19 1.92182 0.00165 0.00000 0.02102 0.02104 1.94286 A20 1.91780 -0.00304 0.00000 -0.01746 -0.01783 1.89998 A21 1.94404 0.00265 0.00000 0.00356 0.00386 1.94790 A22 1.83872 -0.00102 0.00000 -0.00183 -0.00160 1.83712 A23 1.95019 -0.00102 0.00000 -0.00620 -0.00648 1.94372 A24 1.88795 0.00046 0.00000 -0.00032 -0.00034 1.88761 A25 2.06428 0.00320 0.00000 0.02673 0.01967 2.08395 A26 1.93532 -0.00949 0.00000 -0.06760 -0.06685 1.86847 A27 1.98753 0.00617 0.00000 0.04486 0.04336 2.03089 A28 1.76796 -0.00754 0.00000 -0.06536 -0.06473 1.70323 A29 1.96843 0.00269 0.00000 0.02933 0.02717 1.99560 A30 1.68674 0.00137 0.00000 0.00132 0.00195 1.68870 A31 1.73733 0.00439 0.00000 0.02931 0.02937 1.76670 A32 1.88183 -0.00732 0.00000 -0.06787 -0.06804 1.81379 A33 1.93328 -0.01069 0.00000 -0.09504 -0.09370 1.83958 A34 1.88778 -0.00256 0.00000 -0.00176 -0.00167 1.88611 A35 2.05923 0.00517 0.00000 0.04758 0.04599 2.10522 A36 1.94753 0.00900 0.00000 0.06998 0.06366 2.01120 A37 1.92903 -0.00411 0.00000 -0.01093 -0.01186 1.91718 A38 1.79498 -0.00452 0.00000 -0.05207 -0.05209 1.74289 A39 1.81404 -0.00658 0.00000 -0.07512 -0.07240 1.74164 A40 1.89290 -0.00039 0.00000 0.00049 -0.00052 1.89238 A41 2.07050 0.00655 0.00000 0.05189 0.04872 2.11922 A42 1.94170 0.00703 0.00000 0.06682 0.06203 2.00372 A43 1.84004 0.00382 0.00000 0.01345 0.01441 1.85445 A44 2.30435 -0.00281 0.00000 -0.00943 -0.00994 2.29441 A45 2.13880 -0.00100 0.00000 -0.00400 -0.00452 2.13428 A46 1.95809 -0.00602 0.00000 -0.02688 -0.02749 1.93060 A47 1.84298 0.00500 0.00000 0.01510 0.01562 1.85859 A48 2.29848 -0.00419 0.00000 -0.01241 -0.01269 2.28579 A49 2.14166 -0.00081 0.00000 -0.00258 -0.00286 2.13880 D1 -0.00100 -0.00057 0.00000 0.00158 0.00214 0.00114 D2 -3.09171 0.00138 0.00000 0.03898 0.03861 -3.05310 D3 3.07931 -0.00261 0.00000 -0.04100 -0.03978 3.03953 D4 -0.01140 -0.00066 0.00000 -0.00361 -0.00331 -0.01472 D5 -0.83091 0.01412 0.00000 0.10809 0.10988 -0.72102 D6 1.19917 -0.00118 0.00000 -0.01365 -0.01159 1.18758 D7 3.07919 -0.00173 0.00000 -0.02738 -0.02726 3.05193 D8 2.37355 0.01620 0.00000 0.15155 0.15251 2.52606 D9 -1.87956 0.00091 0.00000 0.02981 0.03104 -1.84852 D10 0.00046 0.00035 0.00000 0.01608 0.01536 0.01583 D11 0.83060 -0.01372 0.00000 -0.10827 -0.10987 0.72074 D12 -1.01719 -0.00355 0.00000 -0.02414 -0.02572 -1.04292 D13 -3.08769 0.00221 0.00000 0.02420 0.02396 -3.06373 D14 -2.36314 -0.01570 0.00000 -0.14634 -0.14683 -2.50996 D15 2.07225 -0.00553 0.00000 -0.06221 -0.06268 2.00957 D16 0.00176 0.00023 0.00000 -0.01387 -0.01300 -0.01124 D17 -0.79806 0.01550 0.00000 0.10923 0.10981 -0.68825 D18 1.26574 0.01215 0.00000 0.09890 0.09901 1.36475 D19 -2.97121 0.01153 0.00000 0.09396 0.09421 -2.87700 D20 1.12615 0.00396 0.00000 0.02363 0.02456 1.15071 D21 -3.09323 0.00061 0.00000 0.01330 0.01375 -3.07947 D22 -1.04699 -0.00001 0.00000 0.00836 0.00895 -1.03804 D23 3.11202 -0.00173 0.00000 -0.02686 -0.02688 3.08514 D24 -1.10736 -0.00509 0.00000 -0.03719 -0.03768 -1.14504 D25 0.93887 -0.00570 0.00000 -0.04213 -0.04248 0.89640 D26 0.96893 -0.00328 0.00000 -0.01159 -0.01180 0.95713 D27 -1.04865 0.00132 0.00000 0.01987 0.01932 -1.02933 D28 -3.07462 -0.00217 0.00000 -0.00500 -0.00587 -3.08048 D29 -1.14003 -0.00063 0.00000 -0.00389 -0.00353 -1.14355 D30 3.12558 0.00398 0.00000 0.02757 0.02759 -3.13001 D31 1.09961 0.00049 0.00000 0.00269 0.00241 1.10202 D32 3.10014 -0.00123 0.00000 -0.00652 -0.00627 3.09387 D33 1.08256 0.00337 0.00000 0.02494 0.02485 1.10741 D34 -0.94341 -0.00012 0.00000 0.00006 -0.00033 -0.94374 D35 0.00892 0.00091 0.00000 0.00363 0.00337 0.01230 D36 2.02667 -0.00113 0.00000 0.00341 0.00297 2.02964 D37 -2.16470 -0.00086 0.00000 -0.00620 -0.00666 -2.17136 D38 -2.01443 0.00219 0.00000 0.00432 0.00458 -2.00985 D39 0.00332 0.00015 0.00000 0.00410 0.00418 0.00749 D40 2.09514 0.00042 0.00000 -0.00552 -0.00545 2.08968 D41 2.17951 0.00213 0.00000 0.01436 0.01446 2.19397 D42 -2.08593 0.00009 0.00000 0.01415 0.01405 -2.07188 D43 0.00589 0.00036 0.00000 0.00453 0.00442 0.01031 D44 0.79226 -0.01605 0.00000 -0.11489 -0.11561 0.67665 D45 -1.32566 -0.00016 0.00000 0.00486 0.00391 -1.32176 D46 -3.10993 0.00108 0.00000 0.02562 0.02571 -3.08423 D47 -1.27474 -0.01273 0.00000 -0.10397 -0.10434 -1.37908 D48 2.89052 0.00316 0.00000 0.01578 0.01518 2.90570 D49 1.10625 0.00440 0.00000 0.03655 0.03698 1.14323 D50 2.96234 -0.01215 0.00000 -0.09933 -0.09970 2.86264 D51 0.84441 0.00373 0.00000 0.02042 0.01982 0.86423 D52 -0.93986 0.00497 0.00000 0.04119 0.04162 -0.89823 D53 -1.03296 0.00555 0.00000 0.03163 0.03026 -1.00270 D54 0.93417 0.00226 0.00000 0.02047 0.01824 0.95241 D55 3.06971 0.00198 0.00000 0.00371 0.00486 3.07457 D56 1.17293 -0.00034 0.00000 -0.01285 -0.01175 1.16118 D57 3.14006 -0.00363 0.00000 -0.02400 -0.02377 3.11629 D58 -1.00759 -0.00390 0.00000 -0.04076 -0.03715 -1.04474 D59 -3.10511 0.00117 0.00000 0.00367 0.00334 -3.10176 D60 -1.13798 -0.00212 0.00000 -0.00748 -0.00867 -1.14665 D61 0.99756 -0.00239 0.00000 -0.02424 -0.02206 0.97550 D62 0.00037 -0.00013 0.00000 0.00071 0.00052 0.00090 D63 1.95577 -0.00780 0.00000 -0.06626 -0.06664 1.88913 D64 -2.09102 0.00741 0.00000 0.07355 0.07406 -2.01696 D65 -1.96211 0.00686 0.00000 0.06344 0.06357 -1.89854 D66 -0.00671 -0.00081 0.00000 -0.00354 -0.00360 -0.01030 D67 2.22968 0.01440 0.00000 0.13628 0.13710 2.36678 D68 2.09073 -0.00767 0.00000 -0.07241 -0.07226 2.01847 D69 -2.23705 -0.01534 0.00000 -0.13939 -0.13943 -2.37648 D70 -0.00066 -0.00012 0.00000 0.00043 0.00127 0.00061 D71 -1.90071 -0.00120 0.00000 0.00274 0.00205 -1.89866 D72 1.25320 -0.00138 0.00000 -0.00815 -0.00922 1.24398 D73 -0.03704 -0.00053 0.00000 0.00551 0.00529 -0.03175 D74 3.11687 -0.00071 0.00000 -0.00538 -0.00598 3.11089 D75 2.25574 0.01133 0.00000 0.12240 0.12534 2.38108 D76 -0.87353 0.01116 0.00000 0.11151 0.11406 -0.75946 D77 2.09147 -0.00522 0.00000 -0.03747 -0.03725 2.05423 D78 -1.05235 -0.00392 0.00000 -0.02471 -0.02435 -1.07670 D79 0.04806 0.00185 0.00000 0.00034 0.00070 0.04876 D80 -3.09576 0.00315 0.00000 0.01310 0.01359 -3.08217 D81 -2.25935 -0.01225 0.00000 -0.12328 -0.12497 -2.38433 D82 0.88001 -0.01095 0.00000 -0.11052 -0.11208 0.76793 D83 -0.07434 -0.00195 0.00000 0.00484 0.00422 -0.07011 D84 3.06922 -0.00309 0.00000 -0.00639 -0.00719 3.06203 D85 0.07057 0.00151 0.00000 -0.00686 -0.00632 0.06425 D86 -3.08196 0.00163 0.00000 0.00270 0.00368 -3.07828 Item Value Threshold Converged? Maximum Force 0.039994 0.000450 NO RMS Force 0.006886 0.000300 NO Maximum Displacement 0.283912 0.001800 NO RMS Displacement 0.065103 0.001200 NO Predicted change in Energy=-3.927523D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.590597 -1.693929 -2.555349 2 6 0 -4.572419 -0.237222 -2.572347 3 6 0 -4.886794 0.372900 -3.724854 4 6 0 -6.049784 -0.177590 -4.555341 5 6 0 -6.062275 -1.743673 -4.548521 6 6 0 -4.920785 -2.304819 -3.700708 7 6 0 -3.125381 -1.891486 -5.268498 8 6 0 -3.100248 -0.549712 -5.289103 9 6 0 -1.862923 -0.086078 -4.569057 10 8 0 -1.170466 -1.236473 -4.204484 11 6 0 -1.894212 -2.370788 -4.544317 12 1 0 -4.258603 -2.231163 -1.691436 13 1 0 -4.238414 0.307406 -1.713075 14 1 0 -4.795667 1.445921 -3.738234 15 1 0 -6.949409 0.176002 -4.068371 16 1 0 -6.034131 0.220554 -5.560128 17 1 0 -6.969102 -2.084131 -4.066352 18 1 0 -6.042624 -2.146256 -5.551525 19 1 0 -4.849755 -3.380063 -3.707253 20 1 0 -3.382926 -2.446605 -6.149240 21 1 0 -3.335476 0.000137 -6.178915 22 8 0 -1.469135 1.002352 -4.303338 23 8 0 -1.528251 -3.467560 -4.272263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.456920 0.000000 3 C 2.393170 1.341400 0.000000 4 C 2.903185 2.473547 1.531435 0.000000 5 C 2.478114 2.897298 2.557355 1.566148 0.000000 6 C 1.339424 2.381074 2.678043 2.555414 1.528617 7 C 3.089833 3.478468 3.257738 3.463837 3.027468 8 C 3.317196 3.105753 2.547515 3.062131 3.278355 9 C 3.752388 3.369134 3.172875 4.187884 4.514710 10 O 3.824423 3.903288 4.078140 5.005206 4.930052 11 C 3.418278 3.951400 4.141846 4.698831 4.214978 12 H 1.070133 2.202337 3.363118 3.953156 3.413768 13 H 2.199727 1.070759 2.114697 3.405108 3.946283 14 H 3.361538 2.059637 1.076967 2.208227 3.526241 15 H 3.368958 2.838825 2.100274 1.082355 2.168572 16 H 3.844183 3.357529 2.169752 1.080908 2.209600 17 H 2.844763 3.374495 3.238770 2.172361 1.082004 18 H 3.360068 3.831634 3.319460 2.206372 1.080961 19 H 2.058420 3.352966 3.753187 3.523515 2.203567 20 H 3.865365 4.369260 4.011094 3.847217 3.199270 21 H 4.192305 3.820170 2.927107 3.167814 3.624154 22 O 4.479836 3.763409 3.522960 4.736889 5.357024 23 O 3.933386 4.753079 5.131141 5.598955 4.858547 6 7 8 9 10 6 C 0.000000 7 C 2.419150 0.000000 8 C 2.986261 1.342168 0.000000 9 C 3.876514 2.311389 1.504790 0.000000 10 O 3.931927 2.320099 2.317779 1.391338 0.000000 11 C 3.142638 1.506633 2.307714 2.285059 1.387792 12 H 2.116857 3.767618 4.136698 4.315250 4.103829 13 H 3.352615 4.326083 3.849421 3.735561 4.242993 14 H 3.753014 4.033591 3.043385 3.411492 4.533731 15 H 3.225673 4.509768 4.102791 5.117784 5.950614 16 H 3.327836 3.606465 3.045396 4.298281 5.255087 17 H 2.092368 4.031930 4.337925 5.506178 5.861893 18 H 2.170067 2.941993 3.357886 4.762298 5.136161 19 H 1.077608 2.761668 3.684279 4.529261 4.287118 20 H 2.894896 1.072471 2.101892 3.221719 3.184568 21 H 3.737317 2.109796 1.072116 2.183458 3.180386 22 O 4.818135 3.471165 2.457878 1.187584 2.260821 23 O 3.631519 2.455059 3.466839 3.410940 2.260609 11 12 13 14 15 11 C 0.000000 12 H 3.707934 0.000000 13 H 4.547959 2.538741 0.000000 14 H 4.861634 4.242496 2.389146 0.000000 15 H 5.680465 4.322580 3.593630 2.521962 0.000000 16 H 4.988572 4.912250 4.246406 2.520837 1.750731 17 H 5.105402 3.606750 4.325970 4.158455 2.260220 18 H 4.274834 4.253261 4.899932 4.212679 2.900843 19 H 3.233348 2.394358 4.236497 4.826387 4.145426 20 H 2.190386 4.548103 5.291124 4.791717 4.891615 21 H 3.220317 5.095914 4.566556 3.190513 4.188775 22 O 3.408348 5.005875 3.855038 3.403221 5.547204 23 O 1.187792 3.955271 5.305166 5.924820 6.534989 16 17 18 19 20 16 H 0.000000 17 H 2.901226 0.000000 18 H 2.366841 1.751559 0.000000 19 H 4.219045 2.509985 2.519237 0.000000 20 H 3.806532 4.162988 2.742530 2.997704 0.000000 21 H 2.777448 4.691517 3.511306 4.452853 2.447383 22 O 4.798950 6.311274 5.691090 5.566818 4.354912 23 O 5.963534 5.617752 4.874620 3.370353 2.829348 21 22 23 21 H 0.000000 22 O 2.829391 0.000000 23 O 4.350438 4.470411 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.210718 -0.716641 1.466320 2 6 0 -1.379330 0.729633 1.416512 3 6 0 -1.600663 1.286618 0.216455 4 6 0 -2.550433 0.583035 -0.757301 5 6 0 -2.360590 -0.970963 -0.714084 6 6 0 -1.290260 -1.372035 0.300907 7 6 0 0.643536 -0.734260 -1.005217 8 6 0 0.497171 0.598982 -1.054799 9 6 0 1.547053 1.225659 -0.177634 10 8 0 2.322969 0.178625 0.309701 11 6 0 1.809057 -1.043063 -0.101809 12 1 0 -0.939939 -1.200644 2.381527 13 1 0 -1.246198 1.318270 2.300993 14 1 0 -1.648479 2.362197 0.189973 15 1 0 -3.549052 0.817616 -0.412011 16 1 0 -2.441815 0.974221 -1.759068 17 1 0 -3.275582 -1.425339 -0.357621 18 1 0 -2.144474 -1.372966 -1.693964 19 1 0 -1.080204 -2.428549 0.330790 20 1 0 0.589869 -1.323336 -1.899814 21 1 0 0.323418 1.108104 -1.982180 22 8 0 1.753908 2.357952 0.114730 23 8 0 2.271063 -2.080497 0.246230 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2250597 0.7346071 0.5849412 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 793.0072679193 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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. NBasis= 137 RedAO= T EigKep= 3.77D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\new\Files\endo_opt+freq_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 -0.001756 -0.007442 0.002350 Ang= -0.92 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+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. Keep R1 ints in memory in canonical form, NReq=46075041. 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) = -605.567007540 A.U. after 15 cycles NFock= 15 Conv=0.39D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005225490 0.034548770 0.004111097 2 6 0.005449543 -0.033061355 0.005245272 3 6 -0.025934082 0.026195823 0.006594365 4 6 0.014619300 -0.008546510 -0.006899582 5 6 0.015433158 0.009264598 -0.007142794 6 6 -0.026778378 -0.039310591 0.007583726 7 6 0.021718414 0.003217989 -0.013502204 8 6 0.027657001 0.009437755 -0.019281847 9 6 -0.012983963 -0.000209031 0.012111659 10 8 -0.002466686 -0.000453270 0.005747026 11 6 -0.012353489 0.000464876 0.012092384 12 1 0.009139711 -0.000019246 -0.002513768 13 1 0.010018491 -0.000330332 -0.002765781 14 1 0.005125879 -0.000696543 -0.007553563 15 1 -0.000349175 0.002338726 -0.001471602 16 1 -0.000361301 -0.000989537 -0.000592703 17 1 -0.000706957 -0.001648445 -0.001637528 18 1 -0.000180853 0.000366956 -0.000350625 19 1 0.002249713 0.000315631 -0.005371775 20 1 -0.020322969 -0.008821279 0.012891744 21 1 -0.019055808 0.008199302 0.011456913 22 8 0.002885346 0.002082071 -0.004850863 23 8 0.001971615 -0.002346358 -0.003899554 ------------------------------------------------------------------- Cartesian Forces: Max 0.039310591 RMS 0.012611341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015182755 RMS 0.004755681 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06782 0.00431 0.00636 0.00739 0.00890 Eigenvalues --- 0.01146 0.01720 0.01832 0.02042 0.02259 Eigenvalues --- 0.03129 0.03255 0.03393 0.03684 0.03777 Eigenvalues --- 0.04306 0.04579 0.04908 0.04987 0.06004 Eigenvalues --- 0.06056 0.06448 0.06636 0.07433 0.07946 Eigenvalues --- 0.08079 0.08448 0.08858 0.09425 0.10462 Eigenvalues --- 0.10891 0.12944 0.13354 0.14865 0.15905 Eigenvalues --- 0.15974 0.19842 0.22078 0.23903 0.24652 Eigenvalues --- 0.24997 0.24998 0.25749 0.28436 0.28981 Eigenvalues --- 0.32250 0.35508 0.35510 0.35772 0.35777 Eigenvalues --- 0.35803 0.35805 0.36024 0.36031 0.37106 Eigenvalues --- 0.37108 0.38728 0.39166 0.42947 0.45209 Eigenvalues --- 0.46820 1.10359 1.103791000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R15 R1 R17 R2 1 0.66501 0.63308 0.17489 -0.11347 -0.08728 R4 D67 D69 D14 D8 1 -0.08628 0.08168 -0.07549 -0.06465 0.06147 QST in optimization variable space. Eigenvectors 1 and 12 swapped, overlap= 0.7348 Tangent TS vect // Eig F Eigenval 1 R1 -0.18715 0.06969 -0.04430 0.03255 2 R2 0.11522 -0.00720 -0.00109 0.00431 3 R3 -0.00084 -0.00318 -0.00542 0.00636 4 R4 0.11433 -0.01178 0.00198 0.00739 5 R5 -0.00022 -0.00299 -0.00044 0.00890 6 R6 -0.06473 0.02180 -0.01243 0.01146 7 R7 -0.37712 0.15360 0.00165 0.01720 8 R8 -0.00275 0.00610 -0.00006 0.01832 9 R9 0.01085 0.00624 0.01257 0.02042 10 R10 0.00075 -0.00443 0.00215 0.02259 11 R11 -0.00310 -0.00150 -0.00358 0.03129 12 R12 -0.06079 0.00557 -0.00738 -0.06782 13 R13 0.00041 -0.00462 0.01100 0.03393 14 R14 -0.00304 -0.00093 0.00477 0.03684 15 R15 -0.28842 0.09371 -0.00252 0.03777 16 R16 -0.00213 0.00573 0.00045 0.04306 17 R17 0.11340 -0.00067 -0.00179 0.04579 18 R18 -0.05583 0.02337 -0.00580 0.04908 19 R19 -0.00921 0.00698 -0.00253 0.04987 20 R20 -0.05623 0.02009 0.01849 0.06004 21 R21 -0.00956 0.00692 -0.00100 0.06056 22 R22 0.00860 -0.00563 -0.00382 0.06448 23 R23 -0.00175 -0.00376 -0.00014 0.06636 24 R24 0.00424 -0.00280 -0.00303 0.07433 25 R25 -0.00154 -0.00402 -0.00099 0.07946 26 A1 0.05559 -0.02886 -0.00442 0.08079 27 A2 -0.03350 -0.00047 0.00124 0.08448 28 A3 -0.02681 0.02743 0.00241 0.08858 29 A4 0.06032 -0.03799 0.00025 0.09425 30 A5 -0.03489 0.00566 -0.00305 0.10462 31 A6 -0.02862 0.03377 -0.00077 0.10891 32 A7 0.01257 -0.01817 -0.00013 0.12944 33 A8 -0.07741 0.04233 -0.00233 0.13354 34 A9 0.06526 -0.04956 -0.00404 0.14865 35 A10 -0.06796 0.03953 0.00102 0.15905 36 A11 0.03783 -0.05196 0.00096 0.15974 37 A12 -0.04374 0.11246 -0.00061 0.19842 38 A13 0.03590 -0.01104 0.00111 0.22078 39 A14 -0.01311 -0.00714 0.00146 0.23903 40 A15 -0.02208 -0.03836 -0.00009 0.24652 41 A16 -0.01859 0.01421 0.00172 0.24997 42 A17 0.01398 -0.00027 0.00067 0.24998 43 A18 0.00113 0.04566 -0.00345 0.25749 44 A19 0.04335 -0.02855 -0.00016 0.28436 45 A20 -0.01807 -0.00477 -0.00461 0.28981 46 A21 0.00994 0.02835 -0.01035 0.32250 47 A22 -0.01681 -0.06484 0.00008 0.35508 48 A23 -0.02425 0.01737 0.00003 0.35510 49 A24 0.00298 0.04905 -0.00128 0.35772 50 A25 0.00970 -0.00902 -0.00005 0.35777 51 A26 -0.12069 0.09905 0.00005 0.35803 52 A27 0.06814 -0.07338 0.00046 0.35805 53 A28 -0.10512 0.04470 -0.00001 0.36024 54 A29 0.03915 -0.02998 -0.00054 0.36031 55 A30 0.04126 0.03808 0.00007 0.37106 56 A31 0.07931 -0.06067 0.00065 0.37108 57 A32 -0.08530 0.09760 0.00113 0.38728 58 A33 -0.14524 0.21829 -0.00060 0.39166 59 A34 -0.01742 -0.01119 0.01568 0.42947 60 A35 0.07055 -0.13845 0.00054 0.45209 61 A36 0.06367 -0.04975 0.01450 0.46820 62 A37 -0.02349 0.02497 0.00012 1.10359 63 A38 -0.04473 0.11851 0.00211 1.10379 64 A39 -0.08930 0.12213 0.000001000.00000 65 A40 -0.01958 0.00481 0.000001000.00000 66 A41 0.06946 -0.09823 0.000001000.00000 67 A42 0.06938 -0.10328 0.000001000.00000 68 A43 0.02861 0.00525 0.000001000.00000 69 A44 -0.02794 -0.00132 0.000001000.00000 70 A45 -0.00063 -0.00411 0.000001000.00000 71 A46 -0.02149 0.00101 0.000001000.00000 72 A47 0.02870 0.01064 0.000001000.00000 73 A48 -0.03145 -0.00245 0.000001000.00000 74 A49 0.00275 -0.00823 0.000001000.00000 75 D1 0.00363 0.04171 0.000001000.00000 76 D2 0.04520 0.02188 0.000001000.00000 77 D3 -0.04772 0.02323 0.000001000.00000 78 D4 -0.00616 0.00339 0.000001000.00000 79 D5 0.17119 -0.12718 0.000001000.00000 80 D6 -0.04142 -0.00567 0.000001000.00000 81 D7 -0.03309 0.06641 0.000001000.00000 82 D8 0.22397 -0.10640 0.000001000.00000 83 D9 0.01136 0.01511 0.000001000.00000 84 D10 0.01969 0.08719 0.000001000.00000 85 D11 -0.16911 0.07705 0.000001000.00000 86 D12 -0.04643 0.01070 0.000001000.00000 87 D13 0.02631 -0.12966 0.000001000.00000 88 D14 -0.21173 0.09569 0.000001000.00000 89 D15 -0.08905 0.02934 0.000001000.00000 90 D16 -0.01631 -0.11102 0.000001000.00000 91 D17 0.16495 -0.12663 0.000001000.00000 92 D18 0.15377 -0.11961 0.000001000.00000 93 D19 0.13628 -0.08909 0.000001000.00000 94 D20 0.03792 -0.05829 0.000001000.00000 95 D21 0.02674 -0.05127 0.000001000.00000 96 D22 0.00925 -0.02076 0.000001000.00000 97 D23 -0.03702 0.07594 0.000001000.00000 98 D24 -0.04820 0.08296 0.000001000.00000 99 D25 -0.06569 0.11347 0.000001000.00000 100 D26 -0.01493 0.01943 0.000001000.00000 101 D27 0.03626 -0.05052 0.000001000.00000 102 D28 0.00139 -0.01034 0.000001000.00000 103 D29 0.00614 0.01900 0.000001000.00000 104 D30 0.05733 -0.05095 0.000001000.00000 105 D31 0.02246 -0.01077 0.000001000.00000 106 D32 0.00183 0.03308 0.000001000.00000 107 D33 0.05302 -0.03688 0.000001000.00000 108 D34 0.01815 0.00330 0.000001000.00000 109 D35 0.00462 0.04269 0.000001000.00000 110 D36 -0.00204 -0.05498 0.000001000.00000 111 D37 -0.00390 0.02009 0.000001000.00000 112 D38 0.01140 0.04907 0.000001000.00000 113 D39 0.00475 -0.04859 0.000001000.00000 114 D40 0.00288 0.02648 0.000001000.00000 115 D41 0.01352 -0.01645 0.000001000.00000 116 D42 0.00686 -0.11411 0.000001000.00000 117 D43 0.00500 -0.03904 0.000001000.00000 118 D44 -0.17293 0.07793 0.000001000.00000 119 D45 0.04147 -0.06934 0.000001000.00000 120 D46 0.03766 -0.12705 0.000001000.00000 121 D47 -0.16387 0.13620 0.000001000.00000 122 D48 0.05053 -0.01107 0.000001000.00000 123 D49 0.04672 -0.06878 0.000001000.00000 124 D50 -0.14545 0.10669 0.000001000.00000 125 D51 0.06895 -0.04059 0.000001000.00000 126 D52 0.06514 -0.09830 0.000001000.00000 127 D53 0.04870 -0.00825 0.000001000.00000 128 D54 0.03069 -0.01072 0.000001000.00000 129 D55 -0.00451 0.07976 0.000001000.00000 130 D56 -0.03322 0.03870 0.000001000.00000 131 D57 -0.05123 0.03623 0.000001000.00000 132 D58 -0.08643 0.12671 0.000001000.00000 133 D59 -0.00511 0.02445 0.000001000.00000 134 D60 -0.02311 0.02198 0.000001000.00000 135 D61 -0.05831 0.11247 0.000001000.00000 136 D62 0.00024 -0.01067 0.000001000.00000 137 D63 -0.07234 0.14112 0.000001000.00000 138 D64 0.09365 -0.13010 0.000001000.00000 139 D65 0.06694 -0.08940 0.000001000.00000 140 D66 -0.00564 0.06240 0.000001000.00000 141 D67 0.16035 -0.20883 0.000001000.00000 142 D68 -0.08858 0.15048 0.000001000.00000 143 D69 -0.16116 0.30227 0.000001000.00000 144 D70 0.00483 0.03105 0.000001000.00000 145 D71 -0.05068 0.05511 0.000001000.00000 146 D72 -0.04171 0.09994 0.000001000.00000 147 D73 -0.00434 0.02434 0.000001000.00000 148 D74 0.00464 0.06916 0.000001000.00000 149 D75 0.14779 -0.24634 0.000001000.00000 150 D76 0.15676 -0.20151 0.000001000.00000 151 D77 -0.03919 -0.04539 0.000001000.00000 152 D78 -0.04336 -0.02558 0.000001000.00000 153 D79 0.01369 -0.12786 0.000001000.00000 154 D80 0.00952 -0.10804 0.000001000.00000 155 D81 -0.14352 0.12501 0.000001000.00000 156 D82 -0.14769 0.14482 0.000001000.00000 157 D83 -0.01626 0.14512 0.000001000.00000 158 D84 -0.01279 0.12756 0.000001000.00000 159 D85 0.01260 -0.10883 0.000001000.00000 160 D86 0.00453 -0.14898 0.000001000.00000 RFO step: Lambda0=6.346778394D-02 Lambda=-1.95231124D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.350 Iteration 1 RMS(Cart)= 0.03924494 RMS(Int)= 0.00240519 Iteration 2 RMS(Cart)= 0.00230688 RMS(Int)= 0.00112679 Iteration 3 RMS(Cart)= 0.00000477 RMS(Int)= 0.00112677 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00112677 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75318 -0.01319 0.00000 -0.02956 -0.02933 2.72385 R2 2.53115 0.01439 0.00000 0.03116 0.03125 2.56239 R3 2.02226 0.00082 0.00000 -0.00113 -0.00113 2.02113 R4 2.53488 0.01518 0.00000 0.02667 0.02675 2.56163 R5 2.02344 0.00074 0.00000 -0.00098 -0.00098 2.02246 R6 2.89399 -0.00148 0.00000 0.00893 0.00879 2.90278 R7 4.81411 -0.01062 0.00000 -0.11264 -0.11258 4.70153 R8 2.03517 -0.00017 0.00000 0.00194 0.00194 2.03711 R9 2.95959 0.00419 0.00000 0.00746 0.00748 2.96707 R10 2.04536 0.00039 0.00000 -0.00121 -0.00121 2.04415 R11 2.04262 0.00018 0.00000 -0.00088 -0.00088 2.04174 R12 2.88867 -0.00144 0.00000 -0.00272 -0.00259 2.88608 R13 2.04469 0.00038 0.00000 -0.00145 -0.00145 2.04324 R14 2.04272 0.00019 0.00000 -0.00069 -0.00069 2.04203 R15 4.57153 -0.00803 0.00000 -0.13019 -0.13037 4.44116 R16 2.03638 -0.00013 0.00000 0.00211 0.00211 2.03850 R17 2.53633 0.01000 0.00000 0.03621 0.03702 2.57335 R18 2.84712 -0.00460 0.00000 0.00540 0.00598 2.85310 R19 2.02668 -0.00114 0.00000 0.00296 0.00296 2.02964 R20 2.84364 -0.00495 0.00000 0.00238 0.00241 2.84606 R21 2.02601 -0.00112 0.00000 0.00330 0.00330 2.02930 R22 2.62925 0.00307 0.00000 0.00040 -0.00059 2.62866 R23 2.24421 0.00178 0.00000 -0.00023 -0.00023 2.24397 R24 2.62255 0.00264 0.00000 0.00130 0.00062 2.62316 R25 2.24460 0.00188 0.00000 -0.00046 -0.00046 2.24414 A1 2.03657 0.00292 0.00000 -0.00148 -0.00173 2.03485 A2 2.10308 -0.00128 0.00000 -0.00279 -0.00309 2.09998 A3 2.13867 -0.00180 0.00000 0.00066 0.00052 2.13919 A4 2.05090 0.00356 0.00000 -0.01008 -0.01009 2.04081 A5 2.09797 -0.00158 0.00000 0.00262 0.00266 2.10063 A6 2.13086 -0.00210 0.00000 0.00699 0.00694 2.13780 A7 2.07192 0.00113 0.00000 -0.01361 -0.01460 2.05732 A8 1.77060 -0.00504 0.00000 0.00467 0.00485 1.77545 A9 2.03087 0.00368 0.00000 -0.01693 -0.01863 2.01224 A10 1.64025 -0.00417 0.00000 0.02286 0.02308 1.66333 A11 1.99947 0.00255 0.00000 -0.02590 -0.02785 1.97162 A12 1.86907 -0.00276 0.00000 0.06383 0.06436 1.93343 A13 1.94243 0.00236 0.00000 -0.00047 -0.00071 1.94173 A14 1.84397 -0.00044 0.00000 0.00061 0.00042 1.84439 A15 1.93982 -0.00077 0.00000 -0.03153 -0.03139 1.90842 A16 1.89451 -0.00176 0.00000 0.00985 0.01003 1.90454 A17 1.95249 0.00067 0.00000 -0.00466 -0.00523 1.94726 A18 1.88592 -0.00024 0.00000 0.02871 0.02872 1.91464 A19 1.94286 0.00200 0.00000 -0.01422 -0.01429 1.92857 A20 1.89998 -0.00140 0.00000 -0.00608 -0.00738 1.89259 A21 1.94790 0.00047 0.00000 0.01833 0.01845 1.96635 A22 1.83712 -0.00070 0.00000 -0.04377 -0.04398 1.79313 A23 1.94372 -0.00026 0.00000 0.01198 0.01179 1.95550 A24 1.88761 -0.00030 0.00000 0.03121 0.03136 1.91897 A25 2.08395 0.00195 0.00000 -0.00806 -0.00896 2.07499 A26 1.86847 -0.00717 0.00000 0.02927 0.02920 1.89767 A27 2.03089 0.00329 0.00000 -0.03694 -0.03860 1.99228 A28 1.70323 -0.00610 0.00000 0.01169 0.01180 1.71503 A29 1.99560 0.00201 0.00000 -0.01005 -0.01181 1.98379 A30 1.68870 0.00171 0.00000 0.05079 0.05145 1.74014 A31 1.76670 0.00436 0.00000 -0.00706 -0.00663 1.76007 A32 1.81379 -0.00649 0.00000 0.03931 0.03867 1.85246 A33 1.83958 -0.00871 0.00000 0.10922 0.11029 1.94986 A34 1.88611 -0.00048 0.00000 -0.01193 -0.01280 1.87331 A35 2.10522 0.00318 0.00000 -0.08571 -0.08725 2.01797 A36 2.01120 0.00557 0.00000 -0.01304 -0.02146 1.98974 A37 1.91718 -0.00211 0.00000 0.00658 0.00592 1.92310 A38 1.74289 -0.00447 0.00000 0.07430 0.07437 1.81725 A39 1.74164 -0.00523 0.00000 0.06358 0.06567 1.80731 A40 1.89238 0.00053 0.00000 0.00193 -0.00060 1.89177 A41 2.11922 0.00375 0.00000 -0.05189 -0.05443 2.06480 A42 2.00372 0.00456 0.00000 -0.05612 -0.06106 1.94266 A43 1.85445 -0.00117 0.00000 0.00422 0.00249 1.85693 A44 2.29441 -0.00014 0.00000 -0.00190 -0.00106 2.29334 A45 2.13428 0.00130 0.00000 -0.00244 -0.00162 2.13266 A46 1.93060 0.00164 0.00000 0.00626 0.00288 1.93349 A47 1.85859 -0.00060 0.00000 0.00938 0.00833 1.86692 A48 2.28579 -0.00082 0.00000 -0.00458 -0.00435 2.28144 A49 2.13880 0.00141 0.00000 -0.00483 -0.00460 2.13421 D1 0.00114 -0.00016 0.00000 0.03582 0.03534 0.03648 D2 -3.05310 0.00145 0.00000 0.04133 0.04097 -3.01214 D3 3.03953 -0.00196 0.00000 -0.00228 -0.00283 3.03671 D4 -0.01472 -0.00035 0.00000 0.00324 0.00280 -0.01192 D5 -0.72102 0.01085 0.00000 -0.05720 -0.05714 -0.77816 D6 1.18758 -0.00087 0.00000 -0.02603 -0.02624 1.16135 D7 3.05193 -0.00163 0.00000 0.03597 0.03463 3.08656 D8 2.52606 0.01265 0.00000 -0.01803 -0.01780 2.50826 D9 -1.84852 0.00092 0.00000 0.01314 0.01310 -1.83542 D10 0.01583 0.00016 0.00000 0.07514 0.07397 0.08979 D11 0.72074 -0.01061 0.00000 0.01553 0.01527 0.73600 D12 -1.04292 -0.00302 0.00000 -0.01003 -0.01016 -1.05308 D13 -3.06373 0.00188 0.00000 -0.08235 -0.08235 3.13711 D14 -2.50996 -0.01222 0.00000 0.00965 0.00926 -2.50071 D15 2.00957 -0.00463 0.00000 -0.01591 -0.01617 1.99340 D16 -0.01124 0.00027 0.00000 -0.08823 -0.08836 -0.09960 D17 -0.68825 0.01033 0.00000 -0.05468 -0.05443 -0.74268 D18 1.36475 0.00920 0.00000 -0.04281 -0.04257 1.32218 D19 -2.87700 0.00826 0.00000 -0.02447 -0.02437 -2.90137 D20 1.15071 0.00228 0.00000 -0.03885 -0.03882 1.11189 D21 -3.07947 0.00115 0.00000 -0.02699 -0.02696 -3.10644 D22 -1.03804 0.00021 0.00000 -0.00864 -0.00876 -1.04680 D23 3.08514 -0.00236 0.00000 0.03845 0.03789 3.12304 D24 -1.14504 -0.00349 0.00000 0.05031 0.04975 -1.09529 D25 0.89640 -0.00442 0.00000 0.06865 0.06795 0.96435 D26 0.95713 -0.00052 0.00000 0.01060 0.01047 0.96760 D27 -1.02933 0.00173 0.00000 -0.02887 -0.02847 -1.05780 D28 -3.08048 -0.00031 0.00000 -0.00906 -0.01045 -3.09093 D29 -1.14355 0.00046 0.00000 0.01752 0.01810 -1.12546 D30 -3.13001 0.00271 0.00000 -0.02195 -0.02084 3.13233 D31 1.10202 0.00067 0.00000 -0.00213 -0.00282 1.09920 D32 3.09387 -0.00003 0.00000 0.02150 0.02145 3.11532 D33 1.10741 0.00221 0.00000 -0.01797 -0.01748 1.08993 D34 -0.94374 0.00018 0.00000 0.00184 0.00053 -0.94321 D35 0.01230 0.00054 0.00000 0.03545 0.03497 0.04727 D36 2.02964 0.00000 0.00000 -0.02933 -0.02956 2.00008 D37 -2.17136 -0.00099 0.00000 0.01665 0.01641 -2.15495 D38 -2.00985 0.00080 0.00000 0.02911 0.02884 -1.98101 D39 0.00749 0.00025 0.00000 -0.03567 -0.03569 -0.02819 D40 2.08968 -0.00074 0.00000 0.01030 0.01028 2.09996 D41 2.19397 0.00182 0.00000 -0.00995 -0.01029 2.18368 D42 -2.07188 0.00128 0.00000 -0.07473 -0.07481 -2.14669 D43 0.01031 0.00029 0.00000 -0.02876 -0.02885 -0.01854 D44 0.67665 -0.01084 0.00000 0.01308 0.01293 0.68958 D45 -1.32176 0.00124 0.00000 -0.02723 -0.02702 -1.34878 D46 -3.08423 0.00185 0.00000 -0.08756 -0.08760 3.11136 D47 -1.37908 -0.00980 0.00000 0.05322 0.05260 -1.32648 D48 2.90570 0.00228 0.00000 0.01292 0.01265 2.91835 D49 1.14323 0.00289 0.00000 -0.04741 -0.04793 1.09530 D50 2.86264 -0.00891 0.00000 0.03543 0.03521 2.89786 D51 0.86423 0.00317 0.00000 -0.00488 -0.00473 0.85950 D52 -0.89823 0.00378 0.00000 -0.06521 -0.06531 -0.96355 D53 -1.00270 0.00201 0.00000 0.01193 0.01203 -0.99066 D54 0.95241 0.00098 0.00000 0.00898 0.00804 0.96045 D55 3.07457 0.00021 0.00000 0.06317 0.06452 3.13909 D56 1.16118 -0.00126 0.00000 0.01912 0.01903 1.18021 D57 3.11629 -0.00230 0.00000 0.01617 0.01503 3.13132 D58 -1.04474 -0.00307 0.00000 0.07036 0.07152 -0.97322 D59 -3.10176 -0.00004 0.00000 0.02149 0.02105 -3.08071 D60 -1.14665 -0.00108 0.00000 0.01854 0.01705 -1.12960 D61 0.97550 -0.00185 0.00000 0.07274 0.07354 1.04904 D62 0.00090 -0.00007 0.00000 -0.00708 -0.00730 -0.00640 D63 1.88913 -0.00599 0.00000 0.08329 0.08259 1.97172 D64 -2.01696 0.00623 0.00000 -0.06327 -0.06264 -2.07960 D65 -1.89854 0.00542 0.00000 -0.04357 -0.04292 -1.94146 D66 -0.01030 -0.00050 0.00000 0.04680 0.04697 0.03667 D67 2.36678 0.01172 0.00000 -0.09976 -0.09826 2.26853 D68 2.01847 -0.00623 0.00000 0.08277 0.08081 2.09928 D69 -2.37648 -0.01214 0.00000 0.17314 0.17069 -2.20579 D70 0.00061 0.00008 0.00000 0.02658 0.02547 0.02608 D71 -1.89866 -0.00203 0.00000 0.02931 0.02918 -1.86948 D72 1.24398 -0.00192 0.00000 0.06600 0.06608 1.31006 D73 -0.03175 -0.00006 0.00000 0.03357 0.03303 0.00129 D74 3.11089 0.00005 0.00000 0.07025 0.06993 -3.10236 D75 2.38108 0.00987 0.00000 -0.12129 -0.12119 2.25989 D76 -0.75946 0.00999 0.00000 -0.08461 -0.08430 -0.84376 D77 2.05423 -0.00331 0.00000 -0.07002 -0.06940 1.98482 D78 -1.07670 -0.00272 0.00000 -0.05694 -0.05594 -1.13265 D79 0.04876 0.00084 0.00000 -0.11127 -0.11116 -0.06240 D80 -3.08217 0.00144 0.00000 -0.09820 -0.09770 3.10332 D81 -2.38433 -0.01024 0.00000 0.02462 0.02230 -2.36202 D82 0.76793 -0.00965 0.00000 0.03770 0.03576 0.80370 D83 -0.07011 -0.00097 0.00000 0.13412 0.13395 0.06384 D84 3.06203 -0.00151 0.00000 0.12253 0.12202 -3.09914 D85 0.06425 0.00069 0.00000 -0.10699 -0.10670 -0.04245 D86 -3.07828 0.00059 0.00000 -0.13985 -0.13978 3.06513 Item Value Threshold Converged? Maximum Force 0.015183 0.000450 NO RMS Force 0.004756 0.000300 NO Maximum Displacement 0.247671 0.001800 NO RMS Displacement 0.039359 0.001200 NO Predicted change in Energy= 1.551159D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.627490 -1.681963 -2.544204 2 6 0 -4.588630 -0.241170 -2.559492 3 6 0 -4.885146 0.368564 -3.733305 4 6 0 -6.064605 -0.180497 -4.549982 5 6 0 -6.058433 -1.750406 -4.573913 6 6 0 -4.915044 -2.293826 -3.719604 7 6 0 -3.153144 -1.902502 -5.224870 8 6 0 -3.122435 -0.541130 -5.235026 9 6 0 -1.832186 -0.090226 -4.602424 10 8 0 -1.185145 -1.241876 -4.166536 11 6 0 -1.897303 -2.375597 -4.533114 12 1 0 -4.310880 -2.221459 -1.676676 13 1 0 -4.253078 0.300024 -1.699301 14 1 0 -4.852340 1.445881 -3.713859 15 1 0 -6.956242 0.162658 -4.042697 16 1 0 -6.031747 0.232104 -5.547997 17 1 0 -6.936003 -2.103843 -4.050440 18 1 0 -6.041116 -2.151471 -5.577178 19 1 0 -4.881195 -3.371146 -3.676199 20 1 0 -3.331076 -2.370141 -6.175245 21 1 0 -3.298658 -0.034780 -6.165474 22 8 0 -1.376659 0.993436 -4.434400 23 8 0 -1.490822 -3.472912 -4.330776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441399 0.000000 3 C 2.384325 1.355556 0.000000 4 C 2.888398 2.478757 1.536084 0.000000 5 C 2.484351 2.914791 2.563837 1.570103 0.000000 6 C 1.355959 2.380294 2.662592 2.545030 1.527249 7 C 3.067296 3.453243 3.222163 3.449258 2.981205 8 C 3.287433 3.065646 2.487942 3.042320 3.243378 9 C 3.818851 3.434289 3.207245 4.233707 4.540724 10 O 3.830846 3.894575 4.058474 5.008262 4.916655 11 C 3.448306 3.961591 4.134890 4.710113 4.208032 12 H 1.069534 2.185876 3.356743 3.936619 3.416112 13 H 2.186852 1.070240 2.131051 3.411585 3.965724 14 H 3.346948 2.061127 1.077992 2.194037 3.522869 15 H 3.327340 2.822864 2.104177 1.081716 2.179006 16 H 3.828624 3.352274 2.150912 1.080441 2.209049 17 H 2.788540 3.347034 3.227907 2.169824 1.081236 18 H 3.379009 3.855567 3.329671 2.222706 1.080598 19 H 2.049174 3.336072 3.740148 3.513431 2.195126 20 H 3.916470 4.380368 3.984809 3.861114 3.222857 21 H 4.194353 3.835326 2.931736 3.206479 3.618396 22 O 4.615030 3.918710 3.632007 4.834079 5.428364 23 O 4.029644 4.814356 5.160944 5.639818 4.887660 6 7 8 9 10 6 C 0.000000 7 C 2.350160 0.000000 8 C 2.929487 1.361756 0.000000 9 C 3.890917 2.327383 1.506068 0.000000 10 O 3.901089 2.330133 2.320734 1.391027 0.000000 11 C 3.126539 1.509796 2.314930 2.287349 1.388118 12 H 2.131620 3.745901 4.110689 4.387036 4.114512 13 H 3.353785 4.300071 3.806211 3.800150 4.228110 14 H 3.740237 4.047479 3.042159 3.502928 4.569165 15 H 3.210170 4.486198 4.076156 5.160737 5.940843 16 H 3.312155 3.598237 3.026539 4.316749 5.250772 17 H 2.056653 3.966087 4.288195 5.514371 5.816256 18 H 2.176898 2.920015 3.350965 4.786854 5.137872 19 H 1.078725 2.746172 3.678610 4.573706 4.293601 20 H 2.923175 1.074038 2.067081 3.149357 3.148478 21 H 3.701118 2.096257 1.073862 2.144001 3.149567 22 O 4.882334 3.488151 2.458379 1.187460 2.259436 23 O 3.672747 2.455384 3.474935 3.410701 2.257861 11 12 13 14 15 11 C 0.000000 12 H 3.742774 0.000000 13 H 4.554022 2.522247 0.000000 14 H 4.899706 4.229974 2.393856 0.000000 15 H 5.681207 4.275513 3.580150 2.486203 0.000000 16 H 4.992367 4.895762 4.240370 2.495660 1.767892 17 H 5.069055 3.541166 4.301688 4.129828 2.266604 18 H 4.279193 4.267614 4.923905 4.222095 2.923573 19 H 3.260220 2.375948 4.216651 4.817261 4.114354 20 H 2.179984 4.606436 5.292820 4.789017 4.909649 21 H 3.179280 5.094651 4.579270 3.258327 4.233566 22 O 3.410454 5.152693 4.029314 3.578301 5.654677 23 O 1.187547 4.069781 5.365610 5.989567 6.570478 16 17 18 19 20 16 H 0.000000 17 H 2.918391 0.000000 18 H 2.383772 1.770316 0.000000 19 H 4.220286 2.443020 2.539044 0.000000 20 H 3.802465 4.192995 2.783849 3.106463 0.000000 21 H 2.814654 4.688781 3.513908 4.453342 2.335606 22 O 4.846604 6.375489 5.740517 5.648559 4.261917 23 O 5.985715 5.621649 4.899480 3.454484 2.829259 21 22 23 21 H 0.000000 22 O 2.783510 0.000000 23 O 4.295945 4.469009 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.275701 -0.715611 1.458918 2 6 0 -1.407224 0.719535 1.432699 3 6 0 -1.591684 1.297089 0.220288 4 6 0 -2.558556 0.616112 -0.760010 5 6 0 -2.361454 -0.941565 -0.764162 6 6 0 -1.305310 -1.349749 0.260745 7 6 0 0.606295 -0.740312 -0.963021 8 6 0 0.475472 0.614976 -0.984471 9 6 0 1.590853 1.212986 -0.168046 10 8 0 2.296544 0.144273 0.374921 11 6 0 1.789183 -1.064141 -0.082455 12 1 0 -1.033148 -1.219008 2.370873 13 1 0 -1.273965 1.291342 2.327514 14 1 0 -1.691064 2.370429 0.231769 15 1 0 -3.551700 0.846657 -0.398592 16 1 0 -2.423197 1.036246 -1.746174 17 1 0 -3.260120 -1.401005 -0.376367 18 1 0 -2.143416 -1.331049 -1.748263 19 1 0 -1.150135 -2.415523 0.321533 20 1 0 0.632657 -1.219623 -1.923815 21 1 0 0.384207 1.102695 -1.936825 22 8 0 1.882738 2.342274 0.054600 23 8 0 2.288046 -2.106183 0.192409 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2303016 0.7248516 0.5779262 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 791.8445712918 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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. NBasis= 137 RedAO= T EigKep= 3.97D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\new\Files\endo_opt+freq_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 -0.004280 0.002572 0.006666 Ang= -0.95 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+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. Keep R1 ints in memory in canonical form, NReq=46075041. 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) = -605.551647410 A.U. after 15 cycles NFock= 15 Conv=0.58D-08 -V/T= 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011611947 0.039919612 0.000086627 2 6 0.005221849 -0.038576204 0.001769151 3 6 -0.022131851 0.021982262 0.005510027 4 6 0.019083774 -0.010215590 -0.008975693 5 6 0.013738132 0.012890833 0.002099483 6 6 -0.016950695 -0.041800236 0.005163104 7 6 0.017090651 0.011273030 -0.002717869 8 6 0.026380524 0.013968071 -0.018201412 9 6 -0.017699767 -0.001363812 0.020770498 10 8 -0.001230557 -0.000808666 0.001653240 11 6 -0.011442733 -0.000475203 0.008204643 12 1 0.006551801 -0.001413473 -0.001834939 13 1 0.007324657 0.000686504 -0.002063033 14 1 0.009608953 -0.000605752 -0.010002405 15 1 -0.001185463 0.002125917 -0.003262514 16 1 -0.004286177 -0.000660214 -0.000533207 17 1 -0.004730845 -0.001487549 -0.006496425 18 1 -0.000996909 0.000838172 0.000923034 19 1 0.003783575 0.000179427 -0.008524236 20 1 -0.022967589 -0.016164642 0.012508859 21 1 -0.021120404 0.010109582 0.009713705 22 8 0.003311688 0.002922264 -0.004930793 23 8 0.001035440 -0.003324334 -0.000859844 ------------------------------------------------------------------- Cartesian Forces: Max 0.041800236 RMS 0.013162782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020516529 RMS 0.005515883 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06144 0.00437 0.00518 0.00747 0.00887 Eigenvalues --- 0.01151 0.01723 0.01860 0.02050 0.02271 Eigenvalues --- 0.02497 0.03242 0.03447 0.03696 0.03866 Eigenvalues --- 0.04590 0.04932 0.05027 0.05152 0.05536 Eigenvalues --- 0.06013 0.06108 0.06308 0.07362 0.07819 Eigenvalues --- 0.08014 0.08268 0.08505 0.09078 0.10358 Eigenvalues --- 0.10815 0.12879 0.13350 0.15168 0.15873 Eigenvalues --- 0.15959 0.19746 0.22159 0.23964 0.24657 Eigenvalues --- 0.24976 0.24990 0.25764 0.28442 0.28989 Eigenvalues --- 0.32171 0.35508 0.35511 0.35773 0.35777 Eigenvalues --- 0.35803 0.35805 0.36024 0.36031 0.37106 Eigenvalues --- 0.37109 0.38721 0.39005 0.42935 0.45239 Eigenvalues --- 0.46808 1.10359 1.103781000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R15 R1 R17 R4 1 0.66310 0.63644 0.18187 -0.11887 -0.08792 R2 D67 D14 D8 D81 1 -0.08655 0.07660 -0.06696 0.06355 -0.06219 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.20952 0.18187 -0.02257 -0.06144 2 R2 0.13232 -0.08655 -0.00117 0.00437 3 R3 -0.00154 0.00167 0.00025 0.00518 4 R4 0.12826 -0.08792 0.00408 0.00747 5 R5 -0.00079 0.00124 -0.00326 0.00887 6 R6 -0.06237 0.00403 0.00844 0.01151 7 R7 -0.42554 0.66310 -0.00046 0.01723 8 R8 -0.00187 0.00177 0.00888 0.01860 9 R9 0.01560 0.00641 0.00432 0.02050 10 R10 0.00013 -0.00052 0.01194 0.02271 11 R11 -0.00384 0.00199 0.04983 0.02497 12 R12 -0.06684 0.00026 0.00536 0.03242 13 R13 -0.00038 -0.00138 0.01772 0.03447 14 R14 -0.00366 0.00398 -0.00944 0.03696 15 R15 -0.34900 0.63644 -0.00100 0.03866 16 R16 -0.00110 0.00050 0.00762 0.04590 17 R17 0.13316 -0.11887 -0.00930 0.04932 18 R18 -0.05533 0.00050 0.00022 0.05027 19 R19 -0.00825 -0.00560 0.00757 0.05152 20 R20 -0.05903 0.00394 -0.00205 0.05536 21 R21 -0.00844 -0.00704 -0.00407 0.06013 22 R22 0.01013 -0.00138 0.01558 0.06108 23 R23 -0.00201 -0.00326 0.00108 0.06308 24 R24 0.00694 -0.00041 0.00551 0.07362 25 R25 -0.00192 -0.00258 -0.00586 0.07819 26 A1 0.05758 -0.00752 0.00019 0.08014 27 A2 -0.03866 -0.01731 0.00360 0.08268 28 A3 -0.02870 0.02231 0.00205 0.08505 29 A4 0.05758 -0.01170 -0.00154 0.09078 30 A5 -0.03603 -0.01167 -0.00311 0.10358 31 A6 -0.02555 0.02270 -0.00234 0.10815 32 A7 0.01298 0.03613 0.00044 0.12879 33 A8 -0.08053 -0.00305 -0.00297 0.13350 34 A9 0.06448 -0.00885 0.00261 0.15168 35 A10 -0.06368 -0.04835 0.00006 0.15873 36 A11 0.03072 0.00259 -0.00079 0.15959 37 A12 -0.01172 0.01172 -0.00199 0.19746 38 A13 0.03862 0.01203 0.00404 0.22159 39 A14 -0.01415 -0.01350 0.00076 0.23964 40 A15 -0.04067 0.00578 -0.00113 0.24657 41 A16 -0.01459 -0.00616 0.00140 0.24976 42 A17 0.01240 -0.00008 0.00109 0.24990 43 A18 0.01717 0.00113 0.00120 0.25764 44 A19 0.03569 0.00702 -0.00073 0.28442 45 A20 -0.02154 -0.00913 -0.00627 0.28989 46 A21 0.02032 0.00623 -0.01302 0.32171 47 A22 -0.04345 -0.01979 -0.00051 0.35508 48 A23 -0.01740 0.01132 -0.00137 0.35511 49 A24 0.02044 0.00132 0.00025 0.35773 50 A25 0.01689 0.03439 0.00004 0.35777 51 A26 -0.11159 0.02186 -0.00078 0.35803 52 A27 0.05401 -0.00589 0.00076 0.35805 53 A28 -0.10717 -0.03309 -0.00003 0.36024 54 A29 0.04063 0.00912 -0.00069 0.36031 55 A30 0.06742 -0.04610 0.00021 0.37106 56 A31 0.07650 -0.05565 0.00121 0.37109 57 A32 -0.06846 -0.02483 0.00243 0.38721 58 A33 -0.09101 -0.00222 0.00114 0.39005 59 A34 -0.02508 0.02240 0.01002 0.42935 60 A35 0.02738 0.01486 0.00104 0.45239 61 A36 0.07233 0.03265 0.01234 0.46808 62 A37 -0.01872 0.01668 0.00014 1.10359 63 A38 -0.00650 -0.03751 0.00419 1.10378 64 A39 -0.06572 -0.04145 0.000001000.00000 65 A40 -0.01799 0.01538 0.000001000.00000 66 A41 0.05021 0.01401 0.000001000.00000 67 A42 0.04924 0.02349 0.000001000.00000 68 A43 0.02757 -0.01337 0.000001000.00000 69 A44 -0.02757 0.00411 0.000001000.00000 70 A45 -0.00008 0.00904 0.000001000.00000 71 A46 -0.02119 -0.00835 0.000001000.00000 72 A47 0.03266 -0.01651 0.000001000.00000 73 A48 -0.03440 0.00688 0.000001000.00000 74 A49 0.00072 0.00955 0.000001000.00000 75 D1 0.02421 0.01172 0.000001000.00000 76 D2 0.07239 0.01828 0.000001000.00000 77 D3 -0.05288 -0.00571 0.000001000.00000 78 D4 -0.00470 0.00085 0.000001000.00000 79 D5 0.15069 0.04212 0.000001000.00000 80 D6 -0.05731 0.03542 0.000001000.00000 81 D7 -0.01418 -0.01057 0.000001000.00000 82 D8 0.23032 0.06355 0.000001000.00000 83 D9 0.02231 0.05684 0.000001000.00000 84 D10 0.06545 0.01085 0.000001000.00000 85 D11 -0.17165 -0.05821 0.000001000.00000 86 D12 -0.05355 -0.01136 0.000001000.00000 87 D13 -0.01871 -0.01909 0.000001000.00000 88 D14 -0.22140 -0.06696 0.000001000.00000 89 D15 -0.10330 -0.02011 0.000001000.00000 90 D16 -0.06847 -0.02783 0.000001000.00000 91 D17 0.14526 0.03831 0.000001000.00000 92 D18 0.13982 0.02930 0.000001000.00000 93 D19 0.13172 0.02616 0.000001000.00000 94 D20 0.01839 0.01590 0.000001000.00000 95 D21 0.01295 0.00688 0.000001000.00000 96 D22 0.00485 0.00375 0.000001000.00000 97 D23 -0.01816 0.00512 0.000001000.00000 98 D24 -0.02360 -0.00389 0.000001000.00000 99 D25 -0.03170 -0.00703 0.000001000.00000 100 D26 -0.00937 0.01291 0.000001000.00000 101 D27 0.02357 0.00736 0.000001000.00000 102 D28 -0.00187 0.01285 0.000001000.00000 103 D29 0.01395 -0.01004 0.000001000.00000 104 D30 0.04689 -0.01559 0.000001000.00000 105 D31 0.02145 -0.01009 0.000001000.00000 106 D32 0.01348 0.00648 0.000001000.00000 107 D33 0.04642 0.00093 0.000001000.00000 108 D34 0.02098 0.00643 0.000001000.00000 109 D35 0.02606 0.00408 0.000001000.00000 110 D36 -0.01872 -0.02065 0.000001000.00000 111 D37 0.00534 -0.02130 0.000001000.00000 112 D38 0.02980 0.01730 0.000001000.00000 113 D39 -0.01498 -0.00743 0.000001000.00000 114 D40 0.00909 -0.00808 0.000001000.00000 115 D41 0.01006 0.02009 0.000001000.00000 116 D42 -0.03472 -0.00465 0.000001000.00000 117 D43 -0.01065 -0.00529 0.000001000.00000 118 D44 -0.17712 -0.03932 0.000001000.00000 119 D45 0.02616 -0.05839 0.000001000.00000 120 D46 -0.00773 0.00720 0.000001000.00000 121 D47 -0.14497 -0.02150 0.000001000.00000 122 D48 0.05832 -0.04056 0.000001000.00000 123 D49 0.02442 0.02502 0.000001000.00000 124 D50 -0.13570 -0.01694 0.000001000.00000 125 D51 0.06758 -0.03600 0.000001000.00000 126 D52 0.03368 0.02958 0.000001000.00000 127 D53 0.05818 -0.02198 0.000001000.00000 128 D54 0.03851 -0.02717 0.000001000.00000 129 D55 0.02440 -0.00490 0.000001000.00000 130 D56 -0.02291 0.00899 0.000001000.00000 131 D57 -0.04258 0.00380 0.000001000.00000 132 D58 -0.05669 0.02606 0.000001000.00000 133 D59 0.00806 -0.00138 0.000001000.00000 134 D60 -0.01162 -0.00657 0.000001000.00000 135 D61 -0.02573 0.01570 0.000001000.00000 136 D62 -0.00458 0.00198 0.000001000.00000 137 D63 -0.03181 -0.02545 0.000001000.00000 138 D64 0.06301 0.03398 0.000001000.00000 139 D65 0.04748 0.04460 0.000001000.00000 140 D66 0.02024 0.01717 0.000001000.00000 141 D67 0.11506 0.07660 0.000001000.00000 142 D68 -0.05035 -0.03053 0.000001000.00000 143 D69 -0.07759 -0.05797 0.000001000.00000 144 D70 0.01723 0.00146 0.000001000.00000 145 D71 -0.03237 0.04760 0.000001000.00000 146 D72 -0.00140 0.05021 0.000001000.00000 147 D73 0.01489 -0.01618 0.000001000.00000 148 D74 0.04585 -0.01356 0.000001000.00000 149 D75 0.08632 0.04749 0.000001000.00000 150 D76 0.11729 0.05011 0.000001000.00000 151 D77 -0.08164 -0.00499 0.000001000.00000 152 D78 -0.07833 0.00568 0.000001000.00000 153 D79 -0.04869 -0.01223 0.000001000.00000 154 D80 -0.04539 -0.00155 0.000001000.00000 155 D81 -0.14008 -0.06219 0.000001000.00000 156 D82 -0.13677 -0.05152 0.000001000.00000 157 D83 0.05921 0.00057 0.000001000.00000 158 D84 0.05576 -0.00893 0.000001000.00000 159 D85 -0.04612 0.00855 0.000001000.00000 160 D86 -0.07490 0.00620 0.000001000.00000 RFO step: Lambda0=7.402299098D-03 Lambda=-4.98411040D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.701 Iteration 1 RMS(Cart)= 0.05078822 RMS(Int)= 0.00233265 Iteration 2 RMS(Cart)= 0.00223005 RMS(Int)= 0.00148507 Iteration 3 RMS(Cart)= 0.00000225 RMS(Int)= 0.00148506 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00148506 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72385 -0.01726 0.00000 -0.01268 -0.01159 2.71226 R2 2.56239 0.01104 0.00000 -0.00385 -0.00321 2.55918 R3 2.02113 0.00116 0.00000 0.00343 0.00343 2.02456 R4 2.56163 0.01270 0.00000 -0.00343 -0.00305 2.55858 R5 2.02246 0.00099 0.00000 0.00308 0.00308 2.02554 R6 2.90278 -0.00040 0.00000 -0.01078 -0.01119 2.89159 R7 4.70153 -0.02052 0.00000 0.07415 0.07345 4.77498 R8 2.03711 -0.00049 0.00000 -0.00349 -0.00349 2.03362 R9 2.96707 0.00186 0.00000 0.00435 0.00445 2.97152 R10 2.04415 0.00012 0.00000 0.00288 0.00288 2.04703 R11 2.04174 0.00011 0.00000 0.00164 0.00164 2.04338 R12 2.88608 0.00171 0.00000 -0.00612 -0.00565 2.88044 R13 2.04324 0.00118 0.00000 0.00312 0.00312 2.04636 R14 2.04203 -0.00118 0.00000 0.00139 0.00139 2.04342 R15 4.44116 -0.01782 0.00000 0.10002 0.10008 4.54124 R16 2.03850 -0.00040 0.00000 -0.00355 -0.00355 2.03494 R17 2.57335 0.01183 0.00000 -0.02033 -0.01996 2.55339 R18 2.85310 -0.00546 0.00000 -0.02057 -0.02024 2.83286 R19 2.02964 -0.00023 0.00000 -0.00672 -0.00672 2.02292 R20 2.84606 -0.00630 0.00000 -0.01914 -0.01850 2.82756 R21 2.02930 -0.00018 0.00000 -0.00705 -0.00705 2.02225 R22 2.62866 0.00335 0.00000 0.00691 0.00572 2.63438 R23 2.24397 0.00324 0.00000 0.00255 0.00255 2.24653 R24 2.62316 0.00231 0.00000 0.00513 0.00377 2.62694 R25 2.24414 0.00328 0.00000 0.00294 0.00294 2.24707 A1 2.03485 0.00335 0.00000 0.02444 0.02414 2.05899 A2 2.09998 -0.00007 0.00000 -0.01065 -0.01054 2.08945 A3 2.13919 -0.00330 0.00000 -0.01675 -0.01672 2.12247 A4 2.04081 0.00472 0.00000 0.02463 0.02396 2.06477 A5 2.10063 -0.00122 0.00000 -0.00987 -0.00963 2.09100 A6 2.13780 -0.00362 0.00000 -0.01696 -0.01677 2.12103 A7 2.05732 0.00132 0.00000 0.02615 0.02211 2.07943 A8 1.77545 -0.00613 0.00000 -0.04234 -0.04157 1.73388 A9 2.01224 0.00498 0.00000 0.03432 0.03164 2.04388 A10 1.66333 -0.00278 0.00000 -0.04366 -0.04243 1.62090 A11 1.97162 0.00324 0.00000 0.03227 0.02936 2.00098 A12 1.93343 -0.00470 0.00000 -0.04507 -0.04462 1.88881 A13 1.94173 0.00145 0.00000 0.01695 0.01627 1.95799 A14 1.84439 0.00085 0.00000 0.00099 0.00106 1.84545 A15 1.90842 0.00070 0.00000 0.01182 0.01210 1.92052 A16 1.90454 -0.00237 0.00000 -0.01032 -0.01032 1.89422 A17 1.94726 0.00100 0.00000 -0.00220 -0.00223 1.94504 A18 1.91464 -0.00171 0.00000 -0.01766 -0.01781 1.89683 A19 1.92857 0.00210 0.00000 0.01944 0.01975 1.94832 A20 1.89259 -0.00143 0.00000 -0.00590 -0.00662 1.88597 A21 1.96635 -0.00068 0.00000 -0.00798 -0.00788 1.95847 A22 1.79313 0.00270 0.00000 0.01479 0.01486 1.80799 A23 1.95550 -0.00061 0.00000 -0.00022 -0.00049 1.95502 A24 1.91897 -0.00189 0.00000 -0.01884 -0.01888 1.90009 A25 2.07499 0.00152 0.00000 0.02252 0.01739 2.09238 A26 1.89767 -0.00853 0.00000 -0.06277 -0.06222 1.83546 A27 1.99228 0.00486 0.00000 0.03940 0.03754 2.02982 A28 1.71503 -0.00467 0.00000 -0.05153 -0.05074 1.66430 A29 1.98379 0.00248 0.00000 0.02815 0.02568 2.00947 A30 1.74014 0.00086 0.00000 -0.01280 -0.01220 1.72795 A31 1.76007 0.00490 0.00000 0.02593 0.02627 1.78634 A32 1.85246 -0.00683 0.00000 -0.07100 -0.07136 1.78110 A33 1.94986 -0.01079 0.00000 -0.11264 -0.11097 1.83889 A34 1.87331 -0.00016 0.00000 0.01079 0.01070 1.88401 A35 2.01797 0.00539 0.00000 0.06552 0.06304 2.08100 A36 1.98974 0.00637 0.00000 0.06650 0.05682 2.04655 A37 1.92310 -0.00249 0.00000 -0.00929 -0.01034 1.91275 A38 1.81725 -0.00533 0.00000 -0.06576 -0.06573 1.75153 A39 1.80731 -0.00688 0.00000 -0.08444 -0.08105 1.72626 A40 1.89177 0.00051 0.00000 0.00684 0.00556 1.89734 A41 2.06480 0.00531 0.00000 0.06004 0.05605 2.12084 A42 1.94266 0.00700 0.00000 0.07094 0.06416 2.00683 A43 1.85693 -0.00162 0.00000 -0.00868 -0.00752 1.84942 A44 2.29334 0.00011 0.00000 0.00158 0.00100 2.29435 A45 2.13266 0.00154 0.00000 0.00718 0.00658 2.13924 A46 1.93349 0.00290 0.00000 0.00313 0.00235 1.93584 A47 1.86692 -0.00136 0.00000 -0.01048 -0.00975 1.85717 A48 2.28144 -0.00031 0.00000 0.00152 0.00111 2.28255 A49 2.13421 0.00173 0.00000 0.00929 0.00893 2.14314 D1 0.03648 -0.00116 0.00000 -0.00264 -0.00254 0.03394 D2 -3.01214 0.00045 0.00000 0.02413 0.02382 -2.98831 D3 3.03671 -0.00161 0.00000 -0.02659 -0.02616 3.01054 D4 -0.01192 0.00000 0.00000 0.00018 0.00020 -0.01171 D5 -0.77816 0.01111 0.00000 0.09811 0.09906 -0.67910 D6 1.16135 -0.00015 0.00000 -0.00019 0.00095 1.16230 D7 3.08656 -0.00169 0.00000 -0.03286 -0.03320 3.05336 D8 2.50826 0.01126 0.00000 0.12200 0.12251 2.63077 D9 -1.83542 0.00000 0.00000 0.02370 0.02441 -1.81101 D10 0.08979 -0.00153 0.00000 -0.00897 -0.00974 0.08005 D11 0.73600 -0.00929 0.00000 -0.09263 -0.09365 0.64235 D12 -1.05308 -0.00284 0.00000 -0.02493 -0.02581 -1.07888 D13 3.13711 0.00441 0.00000 0.04058 0.04057 -3.10551 D14 -2.50071 -0.01079 0.00000 -0.11954 -0.12003 -2.62074 D15 1.99340 -0.00434 0.00000 -0.05184 -0.05218 1.94122 D16 -0.09960 0.00291 0.00000 0.01367 0.01419 -0.08541 D17 -0.74268 0.01139 0.00000 0.09703 0.09771 -0.64498 D18 1.32218 0.00983 0.00000 0.09423 0.09462 1.41680 D19 -2.90137 0.00864 0.00000 0.08000 0.08036 -2.82101 D20 1.11189 0.00301 0.00000 0.02930 0.02969 1.14158 D21 -3.10644 0.00145 0.00000 0.02649 0.02660 -3.07983 D22 -1.04680 0.00026 0.00000 0.01227 0.01235 -1.03445 D23 3.12304 -0.00273 0.00000 -0.03411 -0.03437 3.08866 D24 -1.09529 -0.00430 0.00000 -0.03692 -0.03746 -1.13275 D25 0.96435 -0.00549 0.00000 -0.05114 -0.05171 0.91263 D26 0.96760 -0.00079 0.00000 -0.00292 -0.00310 0.96449 D27 -1.05780 0.00261 0.00000 0.02841 0.02777 -1.03003 D28 -3.09093 -0.00026 0.00000 0.00992 0.00849 -3.08245 D29 -1.12546 0.00003 0.00000 -0.00790 -0.00722 -1.13268 D30 3.13233 0.00343 0.00000 0.02343 0.02365 -3.12720 D31 1.09920 0.00057 0.00000 0.00494 0.00437 1.10357 D32 3.11532 -0.00085 0.00000 -0.00966 -0.00924 3.10609 D33 1.08993 0.00255 0.00000 0.02167 0.02164 1.11157 D34 -0.94321 -0.00031 0.00000 0.00318 0.00235 -0.94085 D35 0.04727 -0.00101 0.00000 -0.00681 -0.00716 0.04011 D36 2.00008 0.00249 0.00000 0.01742 0.01707 2.01715 D37 -2.15495 -0.00134 0.00000 -0.01576 -0.01608 -2.17104 D38 -1.98101 -0.00146 0.00000 -0.01157 -0.01152 -1.99253 D39 -0.02819 0.00204 0.00000 0.01266 0.01270 -0.01549 D40 2.09996 -0.00179 0.00000 -0.02052 -0.02045 2.07951 D41 2.18368 0.00165 0.00000 0.01898 0.01884 2.20252 D42 -2.14669 0.00515 0.00000 0.04321 0.04307 -2.10362 D43 -0.01854 0.00132 0.00000 0.01003 0.00991 -0.00862 D44 0.68958 -0.00975 0.00000 -0.08816 -0.08880 0.60078 D45 -1.34878 0.00325 0.00000 0.01440 0.01380 -1.33497 D46 3.11136 0.00392 0.00000 0.04662 0.04667 -3.12515 D47 -1.32648 -0.01042 0.00000 -0.09743 -0.09794 -1.42442 D48 2.91835 0.00258 0.00000 0.00513 0.00466 2.92301 D49 1.09530 0.00325 0.00000 0.03735 0.03753 1.13283 D50 2.89786 -0.00947 0.00000 -0.08370 -0.08405 2.81380 D51 0.85950 0.00353 0.00000 0.01885 0.01855 0.87805 D52 -0.96355 0.00420 0.00000 0.05108 0.05142 -0.91213 D53 -0.99066 0.00243 0.00000 0.01000 0.00904 -0.98162 D54 0.96045 0.00195 0.00000 0.00896 0.00694 0.96739 D55 3.13909 -0.00159 0.00000 -0.02778 -0.02532 3.11377 D56 1.18021 -0.00171 0.00000 -0.01641 -0.01595 1.16426 D57 3.13132 -0.00219 0.00000 -0.01745 -0.01805 3.11327 D58 -0.97322 -0.00573 0.00000 -0.05419 -0.05032 -1.02354 D59 -3.08071 -0.00013 0.00000 -0.00359 -0.00426 -3.08497 D60 -1.12960 -0.00061 0.00000 -0.00463 -0.00635 -1.13595 D61 1.04904 -0.00415 0.00000 -0.04136 -0.03862 1.01042 D62 -0.00640 -0.00047 0.00000 0.00375 0.00365 -0.00275 D63 1.97172 -0.00782 0.00000 -0.07536 -0.07585 1.89587 D64 -2.07960 0.00700 0.00000 0.08173 0.08245 -1.99715 D65 -1.94146 0.00508 0.00000 0.06755 0.06788 -1.87358 D66 0.03667 -0.00226 0.00000 -0.01155 -0.01162 0.02504 D67 2.26853 0.01256 0.00000 0.14554 0.14668 2.41521 D68 2.09928 -0.00762 0.00000 -0.08300 -0.08311 2.01616 D69 -2.20579 -0.01496 0.00000 -0.16210 -0.16261 -2.36840 D70 0.02608 -0.00014 0.00000 -0.00501 -0.00431 0.02177 D71 -1.86948 -0.00223 0.00000 -0.00496 -0.00536 -1.87483 D72 1.31006 -0.00397 0.00000 -0.01522 -0.01606 1.29400 D73 0.00129 0.00036 0.00000 -0.00113 -0.00165 -0.00037 D74 -3.10236 -0.00139 0.00000 -0.01139 -0.01235 -3.11472 D75 2.25989 0.01233 0.00000 0.14673 0.15008 2.40997 D76 -0.84376 0.01059 0.00000 0.13647 0.13938 -0.70438 D77 1.98482 -0.00169 0.00000 -0.01961 -0.01956 1.96526 D78 -1.13265 -0.00302 0.00000 -0.02384 -0.02344 -1.15609 D79 -0.06240 0.00363 0.00000 0.02109 0.02145 -0.04094 D80 3.10332 0.00230 0.00000 0.01686 0.01757 3.12089 D81 -2.36202 -0.00942 0.00000 -0.12100 -0.12333 -2.48536 D82 0.80370 -0.01076 0.00000 -0.12522 -0.12722 0.67648 D83 0.06384 -0.00327 0.00000 -0.02205 -0.02276 0.04108 D84 -3.09914 -0.00211 0.00000 -0.01838 -0.01937 -3.11851 D85 -0.04245 0.00199 0.00000 0.01502 0.01581 -0.02664 D86 3.06513 0.00351 0.00000 0.02406 0.02529 3.09042 Item Value Threshold Converged? Maximum Force 0.020517 0.000450 NO RMS Force 0.005516 0.000300 NO Maximum Displacement 0.240546 0.001800 NO RMS Displacement 0.051097 0.001200 NO Predicted change in Energy=-2.685073D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.577801 -1.688774 -2.560281 2 6 0 -4.536392 -0.254238 -2.579672 3 6 0 -4.892435 0.382894 -3.720045 4 6 0 -6.034730 -0.184722 -4.565248 5 6 0 -6.038327 -1.757114 -4.579346 6 6 0 -4.933208 -2.329425 -3.699262 7 6 0 -3.155100 -1.882595 -5.252857 8 6 0 -3.120284 -0.531981 -5.271581 9 6 0 -1.882756 -0.073940 -4.566191 10 8 0 -1.254523 -1.229649 -4.104614 11 6 0 -1.952428 -2.365250 -4.499277 12 1 0 -4.187898 -2.219958 -1.715526 13 1 0 -4.125786 0.278240 -1.744943 14 1 0 -4.821644 1.456702 -3.724362 15 1 0 -6.947647 0.157413 -4.093086 16 1 0 -5.990516 0.219467 -5.567198 17 1 0 -6.947602 -2.095038 -4.098024 18 1 0 -6.004808 -2.156986 -5.583468 19 1 0 -4.874232 -3.404486 -3.680273 20 1 0 -3.419012 -2.411169 -6.145545 21 1 0 -3.369515 0.021855 -6.152677 22 8 0 -1.447818 1.014254 -4.366346 23 8 0 -1.574913 -3.467776 -4.262888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435265 0.000000 3 C 2.394965 1.353940 0.000000 4 C 2.899088 2.488445 1.530161 0.000000 5 C 2.492876 2.917729 2.575092 1.572460 0.000000 6 C 1.354262 2.391098 2.712705 2.561842 1.524262 7 C 3.051494 3.421321 3.240415 3.412895 2.963504 8 C 3.288416 3.054321 2.526812 3.018856 3.239617 9 C 3.727552 3.319722 3.159562 4.153453 4.483528 10 O 3.693229 3.748005 3.997823 4.914716 4.836152 11 C 3.333154 3.849433 4.099164 4.628634 4.131684 12 H 1.071350 2.175374 3.359956 3.959026 3.440897 13 H 2.176749 1.071868 2.121256 3.436935 3.979236 14 H 3.362821 2.078220 1.076148 2.207473 3.541176 15 H 3.372546 2.876461 2.100928 1.083240 2.174564 16 H 3.831278 3.356215 2.155102 1.081308 2.210205 17 H 2.854060 3.392325 3.241408 2.168166 1.082888 18 H 3.375683 3.847011 3.340765 2.219796 1.081334 19 H 2.070247 3.354031 3.787633 3.535084 2.208457 20 H 3.836505 4.314666 3.982564 3.781057 3.121150 21 H 4.158307 3.768845 2.892634 3.109015 3.572486 22 O 4.512763 3.786894 3.561138 4.745194 5.366434 23 O 3.883434 4.682991 5.111584 5.546155 4.790466 6 7 8 9 10 6 C 0.000000 7 C 2.403119 0.000000 8 C 2.998281 1.351193 0.000000 9 C 3.891535 2.315514 1.496279 0.000000 10 O 3.860899 2.314518 2.308596 1.394056 0.000000 11 C 3.086480 1.499087 2.306777 2.293346 1.390115 12 H 2.121952 3.700432 4.078553 4.247984 3.910645 13 H 3.357262 4.232836 3.755618 3.621417 4.010727 14 H 3.787853 4.032936 3.040291 3.418860 4.481676 15 H 3.224504 4.459833 4.063597 5.092198 5.859670 16 H 3.332256 3.543594 2.981660 4.238136 5.164176 17 H 2.066816 3.970118 4.297528 5.473270 5.758480 18 H 2.174464 2.881914 3.325417 4.729192 5.060847 19 H 1.076845 2.782910 3.722887 4.563587 4.244087 20 H 2.878154 1.070481 2.093896 3.212021 3.201000 21 H 3.740708 2.117210 1.070131 2.176365 3.199065 22 O 4.875770 3.477420 2.451006 1.188812 2.267370 23 O 3.590496 2.447413 3.467640 3.421240 2.266476 11 12 13 14 15 11 C 0.000000 12 H 3.573194 0.000000 13 H 4.392936 2.499143 0.000000 14 H 4.841509 4.237320 2.406468 0.000000 15 H 5.610796 4.349815 3.673046 2.518729 0.000000 16 H 4.911962 4.902611 4.253269 2.508596 1.758680 17 H 5.018544 3.647995 4.374024 4.156222 2.252457 18 H 4.200075 4.273887 4.918874 4.232599 2.909747 19 H 3.207448 2.394659 4.227073 4.861672 4.142051 20 H 2.205261 4.500313 5.205549 4.773880 4.823014 21 H 3.231120 5.038232 4.479486 3.172408 4.130777 22 O 3.419553 4.999501 3.819029 3.462745 5.572877 23 O 1.189101 3.856656 5.184557 5.922985 6.483602 16 17 18 19 20 16 H 0.000000 17 H 2.903690 0.000000 18 H 2.376551 1.760467 0.000000 19 H 4.235518 2.487576 2.540987 0.000000 20 H 3.723891 4.091849 2.658361 3.030167 0.000000 21 H 2.692857 4.637407 3.466427 4.485172 2.433538 22 O 4.765483 6.323552 5.683688 5.633496 4.334129 23 O 5.898689 5.547736 4.804797 3.350963 2.839281 21 22 23 21 H 0.000000 22 O 2.805129 0.000000 23 O 4.355390 4.485025 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.180236 -0.712803 1.462822 2 6 0 -1.300561 0.717186 1.437528 3 6 0 -1.572685 1.317681 0.254943 4 6 0 -2.520615 0.629468 -0.729529 5 6 0 -2.342894 -0.932916 -0.731308 6 6 0 -1.306137 -1.381642 0.291998 7 6 0 0.599478 -0.723624 -1.015910 8 6 0 0.482149 0.622237 -1.040740 9 6 0 1.554874 1.213469 -0.181346 10 8 0 2.244112 0.133742 0.368684 11 6 0 1.738822 -1.071238 -0.105789 12 1 0 -0.847686 -1.202059 2.356035 13 1 0 -1.067650 1.287046 2.314974 14 1 0 -1.624923 2.392554 0.251388 15 1 0 -3.521070 0.861760 -0.385235 16 1 0 -2.390416 1.043244 -1.720016 17 1 0 -3.263391 -1.375870 -0.371972 18 1 0 -2.131204 -1.319129 -1.718886 19 1 0 -1.127934 -2.443053 0.327295 20 1 0 0.518237 -1.272445 -1.931402 21 1 0 0.290334 1.150314 -1.951520 22 8 0 1.832475 2.342734 0.065578 23 8 0 2.204979 -2.125134 0.187404 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2148417 0.7532460 0.5949315 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 795.7453540809 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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. NBasis= 137 RedAO= T EigKep= 3.72D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\new\Files\endo_opt+freq_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 -0.001429 -0.006782 0.002150 Ang= -0.83 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+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. Keep R1 ints in memory in canonical form, NReq=46075041. 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) = -605.578457791 A.U. after 15 cycles NFock= 15 Conv=0.38D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007460128 0.015714444 -0.007139770 2 6 0.002859156 -0.014894041 -0.005752164 3 6 -0.020193690 0.011254598 0.014639650 4 6 0.014622727 -0.008163534 -0.006334016 5 6 0.010408731 0.009844770 0.001820215 6 6 -0.016639890 -0.023547601 0.014789935 7 6 0.018054718 0.013469757 -0.010994265 8 6 0.024637903 0.003592683 -0.019746424 9 6 -0.014043469 -0.001534664 0.016659006 10 8 0.000031933 -0.000405960 0.003705573 11 6 -0.008925581 -0.000277632 0.007112323 12 1 0.004836058 -0.000607084 -0.002255567 13 1 0.005679931 -0.000125920 -0.002621160 14 1 0.006913121 -0.000725993 -0.007357927 15 1 -0.000486602 0.001828991 -0.002605995 16 1 -0.002654826 -0.000765793 -0.000308363 17 1 -0.002993724 -0.001265840 -0.005052515 18 1 -0.000307598 0.000802280 0.000814906 19 1 0.002751575 0.000263524 -0.006157231 20 1 -0.018768636 -0.011948565 0.012584230 21 1 -0.017427905 0.007621062 0.009609680 22 8 0.002975477 -0.000386716 -0.004301436 23 8 0.001210462 0.000257235 -0.001108686 ------------------------------------------------------------------- Cartesian Forces: Max 0.024637903 RMS 0.009790258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011909569 RMS 0.003681171 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06281 0.00341 0.00431 0.00759 0.00853 Eigenvalues --- 0.01207 0.01720 0.01778 0.02033 0.02241 Eigenvalues --- 0.02569 0.03101 0.03499 0.03679 0.03818 Eigenvalues --- 0.04277 0.04573 0.04869 0.04997 0.05684 Eigenvalues --- 0.06102 0.06489 0.06695 0.07460 0.08040 Eigenvalues --- 0.08186 0.08617 0.08913 0.09551 0.10638 Eigenvalues --- 0.10962 0.13120 0.13351 0.14776 0.15783 Eigenvalues --- 0.15921 0.20014 0.22033 0.23911 0.24687 Eigenvalues --- 0.24991 0.25012 0.25759 0.28451 0.28971 Eigenvalues --- 0.32325 0.35509 0.35513 0.35776 0.35777 Eigenvalues --- 0.35804 0.35806 0.36024 0.36031 0.37106 Eigenvalues --- 0.37109 0.38745 0.39293 0.43061 0.45245 Eigenvalues --- 0.46892 1.10359 1.103851000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R15 R1 R17 R4 1 0.65342 0.62861 0.18050 -0.11778 -0.09068 R2 D67 D14 D81 D8 1 -0.08932 0.08568 -0.08214 -0.07984 0.07782 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.19167 0.18050 -0.00465 -0.06281 2 R2 0.12950 -0.08932 0.00146 0.00341 3 R3 0.00028 0.00171 -0.00043 0.00431 4 R4 0.12448 -0.09068 0.00091 0.00759 5 R5 0.00067 0.00108 -0.00047 0.00853 6 R6 -0.05522 0.00282 0.00348 0.01207 7 R7 -0.44201 0.65342 -0.00119 0.01720 8 R8 -0.00272 0.00160 0.00254 0.01778 9 R9 0.01523 0.00571 -0.00596 0.02033 10 R10 0.00124 -0.00069 -0.00253 0.02241 11 R11 -0.00207 0.00186 0.04002 0.02569 12 R12 -0.05173 0.00049 0.00127 0.03101 13 R13 0.00098 -0.00091 0.01027 0.03499 14 R14 -0.00204 0.00310 0.00163 0.03679 15 R15 -0.34826 0.62861 -0.00920 0.03818 16 R16 -0.00220 0.00032 0.00245 0.04277 17 R17 0.12173 -0.11778 -0.00088 0.04573 18 R18 -0.05313 0.00004 -0.01168 0.04869 19 R19 -0.00853 -0.00550 -0.00167 0.04997 20 R20 -0.05381 0.00265 0.00927 0.05684 21 R21 -0.00879 -0.00688 -0.00073 0.06102 22 R22 0.00900 -0.00248 0.00193 0.06489 23 R23 -0.00041 -0.00345 -0.00014 0.06695 24 R24 0.00527 -0.00176 -0.00191 0.07460 25 R25 -0.00019 -0.00280 0.00183 0.08040 26 A1 0.05599 -0.00545 -0.00040 0.08186 27 A2 -0.03198 -0.01762 0.00063 0.08617 28 A3 -0.03303 0.01932 0.00094 0.08913 29 A4 0.05348 -0.00986 0.00018 0.09551 30 A5 -0.02890 -0.01212 -0.00211 0.10638 31 A6 -0.02898 0.02069 -0.00125 0.10962 32 A7 -0.00090 0.03330 0.00036 0.13120 33 A8 -0.07459 -0.00807 -0.00092 0.13351 34 A9 0.05866 -0.00807 0.00120 0.14776 35 A10 -0.05528 -0.04708 -0.00018 0.15783 36 A11 0.03242 0.00058 -0.00041 0.15921 37 A12 -0.02796 0.01355 -0.00139 0.20014 38 A13 0.03515 0.01247 0.00061 0.22033 39 A14 -0.00757 -0.01215 0.00102 0.23911 40 A15 -0.02802 0.00395 -0.00082 0.24687 41 A16 -0.01491 -0.00684 -0.00008 0.24991 42 A17 0.00905 -0.00046 -0.00051 0.25012 43 A18 0.00488 0.00199 0.00060 0.25759 44 A19 0.03944 0.00778 -0.00045 0.28451 45 A20 -0.01961 -0.01146 -0.00254 0.28971 46 A21 0.01122 0.00677 -0.00324 0.32325 47 A22 -0.02301 -0.02049 -0.00025 0.35509 48 A23 -0.01919 0.01195 -0.00106 0.35513 49 A24 0.00740 0.00217 0.00055 0.35776 50 A25 -0.00632 0.03135 0.00004 0.35777 51 A26 -0.11752 0.01730 0.00062 0.35804 52 A27 0.05653 -0.00772 -0.00002 0.35806 53 A28 -0.09875 -0.03511 0.00000 0.36024 54 A29 0.04044 0.00810 0.00003 0.36031 55 A30 0.06360 -0.03920 0.00015 0.37106 56 A31 0.08473 -0.05244 0.00016 0.37109 57 A32 -0.08041 -0.03074 0.00148 0.38745 58 A33 -0.12098 0.00000 0.00086 0.39293 59 A34 -0.01787 0.02080 -0.00120 0.43061 60 A35 0.04489 0.00911 0.00047 0.45245 61 A36 0.06341 0.03022 0.00192 0.46892 62 A37 -0.02216 0.01317 -0.00007 1.10359 63 A38 -0.02452 -0.03604 -0.00015 1.10385 64 A39 -0.07425 -0.04148 0.000001000.00000 65 A40 -0.01878 0.01472 0.000001000.00000 66 A41 0.05278 0.01135 0.000001000.00000 67 A42 0.05759 0.02080 0.000001000.00000 68 A43 0.02447 -0.01120 0.000001000.00000 69 A44 -0.02626 0.00411 0.000001000.00000 70 A45 0.00178 0.00694 0.000001000.00000 71 A46 -0.01457 -0.01148 0.000001000.00000 72 A47 0.02537 -0.01381 0.000001000.00000 73 A48 -0.03009 0.00683 0.000001000.00000 74 A49 0.00431 0.00694 0.000001000.00000 75 D1 0.01792 0.01480 0.000001000.00000 76 D2 0.06080 0.02530 0.000001000.00000 77 D3 -0.04523 -0.00830 0.000001000.00000 78 D4 -0.00235 0.00220 0.000001000.00000 79 D5 0.15047 0.05052 0.000001000.00000 80 D6 -0.05316 0.03261 0.000001000.00000 81 D7 -0.02302 -0.00744 0.000001000.00000 82 D8 0.21456 0.07782 0.000001000.00000 83 D9 0.01093 0.05991 0.000001000.00000 84 D10 0.04107 0.01986 0.000001000.00000 85 D11 -0.16276 -0.06905 0.000001000.00000 86 D12 -0.05381 -0.01747 0.000001000.00000 87 D13 0.00293 -0.02503 0.000001000.00000 88 D14 -0.20627 -0.08214 0.000001000.00000 89 D15 -0.09733 -0.03057 0.000001000.00000 90 D16 -0.04058 -0.03812 0.000001000.00000 91 D17 0.14526 0.04746 0.000001000.00000 92 D18 0.14153 0.03847 0.000001000.00000 93 D19 0.12894 0.03607 0.000001000.00000 94 D20 0.02656 0.01650 0.000001000.00000 95 D21 0.02283 0.00751 0.000001000.00000 96 D22 0.01025 0.00511 0.000001000.00000 97 D23 -0.02564 0.00772 0.000001000.00000 98 D24 -0.02937 -0.00128 0.000001000.00000 99 D25 -0.04196 -0.00368 0.000001000.00000 100 D26 -0.01139 0.01554 0.000001000.00000 101 D27 0.02926 0.01133 0.000001000.00000 102 D28 -0.00328 0.01120 0.000001000.00000 103 D29 0.01313 -0.00701 0.000001000.00000 104 D30 0.05378 -0.01123 0.000001000.00000 105 D31 0.02124 -0.01136 0.000001000.00000 106 D32 0.00638 0.00794 0.000001000.00000 107 D33 0.04704 0.00372 0.000001000.00000 108 D34 0.01450 0.00359 0.000001000.00000 109 D35 0.01457 0.00659 0.000001000.00000 110 D36 -0.00347 -0.02041 0.000001000.00000 111 D37 -0.00035 -0.02114 0.000001000.00000 112 D38 0.01283 0.01852 0.000001000.00000 113 D39 -0.00521 -0.00848 0.000001000.00000 114 D40 -0.00209 -0.00921 0.000001000.00000 115 D41 0.01087 0.02073 0.000001000.00000 116 D42 -0.00717 -0.00626 0.000001000.00000 117 D43 -0.00405 -0.00699 0.000001000.00000 118 D44 -0.16465 -0.05129 0.000001000.00000 119 D45 0.04232 -0.05917 0.000001000.00000 120 D46 0.01233 0.00082 0.000001000.00000 121 D47 -0.14706 -0.03001 0.000001000.00000 122 D48 0.05991 -0.03789 0.000001000.00000 123 D49 0.02992 0.02210 0.000001000.00000 124 D50 -0.13329 -0.02644 0.000001000.00000 125 D51 0.07368 -0.03432 0.000001000.00000 126 D52 0.04369 0.02567 0.000001000.00000 127 D53 0.05045 -0.01700 0.000001000.00000 128 D54 0.03237 -0.02116 0.000001000.00000 129 D55 0.01381 -0.00153 0.000001000.00000 130 D56 -0.02802 0.00821 0.000001000.00000 131 D57 -0.04609 0.00405 0.000001000.00000 132 D58 -0.06466 0.02368 0.000001000.00000 133 D59 0.00318 0.00147 0.000001000.00000 134 D60 -0.01489 -0.00269 0.000001000.00000 135 D61 -0.03346 0.01693 0.000001000.00000 136 D62 -0.00211 -0.00008 0.000001000.00000 137 D63 -0.05050 -0.02851 0.000001000.00000 138 D64 0.08135 0.03734 0.000001000.00000 139 D65 0.05788 0.04826 0.000001000.00000 140 D66 0.00950 0.01983 0.000001000.00000 141 D67 0.14134 0.08568 0.000001000.00000 142 D68 -0.06943 -0.03351 0.000001000.00000 143 D69 -0.11782 -0.06194 0.000001000.00000 144 D70 0.01402 0.00391 0.000001000.00000 145 D71 -0.04527 0.05390 0.000001000.00000 146 D72 -0.02825 0.05555 0.000001000.00000 147 D73 0.00948 -0.00953 0.000001000.00000 148 D74 0.02650 -0.00788 0.000001000.00000 149 D75 0.12578 0.06011 0.000001000.00000 150 D76 0.14280 0.06177 0.000001000.00000 151 D77 -0.06780 -0.01965 0.000001000.00000 152 D78 -0.06750 -0.01163 0.000001000.00000 153 D79 -0.02510 -0.02310 0.000001000.00000 154 D80 -0.02480 -0.01508 0.000001000.00000 155 D81 -0.14791 -0.07984 0.000001000.00000 156 D82 -0.14761 -0.07183 0.000001000.00000 157 D83 0.03194 0.01625 0.000001000.00000 158 D84 0.03123 0.00911 0.000001000.00000 159 D85 -0.02561 -0.00543 0.000001000.00000 160 D86 -0.04165 -0.00689 0.000001000.00000 RFO step: Lambda0=3.430165283D-04 Lambda=-3.39026242D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.878 Iteration 1 RMS(Cart)= 0.07553154 RMS(Int)= 0.00278898 Iteration 2 RMS(Cart)= 0.00283075 RMS(Int)= 0.00174412 Iteration 3 RMS(Cart)= 0.00000310 RMS(Int)= 0.00174412 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00174412 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71226 -0.00554 0.00000 -0.02961 -0.02873 2.68353 R2 2.55918 -0.00084 0.00000 -0.01297 -0.01231 2.54688 R3 2.02456 0.00028 0.00000 0.00142 0.00142 2.02598 R4 2.55858 0.00038 0.00000 -0.01106 -0.01085 2.54773 R5 2.02554 0.00007 0.00000 0.00061 0.00061 2.02615 R6 2.89159 -0.00136 0.00000 -0.01930 -0.01992 2.87167 R7 4.77498 -0.01059 0.00000 -0.07483 -0.07543 4.69955 R8 2.03362 -0.00024 0.00000 -0.00363 -0.00363 2.03000 R9 2.97152 -0.00007 0.00000 -0.00509 -0.00526 2.96626 R10 2.04703 -0.00015 0.00000 0.00197 0.00197 2.04900 R11 2.04338 -0.00011 0.00000 0.00043 0.00043 2.04380 R12 2.88044 0.00038 0.00000 -0.00987 -0.00939 2.87104 R13 2.04636 0.00066 0.00000 0.00340 0.00340 2.04976 R14 2.04342 -0.00106 0.00000 -0.00129 -0.00129 2.04214 R15 4.54124 -0.00814 0.00000 -0.03203 -0.03182 4.50941 R16 2.03494 -0.00022 0.00000 -0.00359 -0.00359 2.03135 R17 2.55339 0.00311 0.00000 -0.00773 -0.00667 2.54671 R18 2.83286 -0.00235 0.00000 -0.01548 -0.01523 2.81763 R19 2.02292 0.00003 0.00000 -0.00490 -0.00490 2.01801 R20 2.82756 -0.00291 0.00000 -0.01531 -0.01445 2.81311 R21 2.02225 0.00009 0.00000 -0.00475 -0.00475 2.01750 R22 2.63438 0.00091 0.00000 0.00214 0.00088 2.63526 R23 2.24653 0.00001 0.00000 0.00035 0.00035 2.24688 R24 2.62694 0.00029 0.00000 -0.00007 -0.00170 2.62524 R25 2.24707 -0.00007 0.00000 0.00044 0.00044 2.24752 A1 2.05899 0.00203 0.00000 0.02381 0.02372 2.08271 A2 2.08945 0.00012 0.00000 -0.00322 -0.00315 2.08630 A3 2.12247 -0.00218 0.00000 -0.02221 -0.02217 2.10030 A4 2.06477 0.00306 0.00000 0.02699 0.02631 2.09109 A5 2.09100 -0.00082 0.00000 -0.00689 -0.00663 2.08437 A6 2.12103 -0.00236 0.00000 -0.02274 -0.02253 2.09850 A7 2.07943 0.00088 0.00000 0.01803 0.01426 2.09369 A8 1.73388 -0.00448 0.00000 -0.04928 -0.04889 1.68499 A9 2.04388 0.00285 0.00000 0.03230 0.02884 2.07272 A10 1.62090 -0.00177 0.00000 -0.02955 -0.02853 1.59237 A11 2.00098 0.00194 0.00000 0.02813 0.02526 2.02623 A12 1.88881 -0.00349 0.00000 -0.05538 -0.05484 1.83397 A13 1.95799 0.00078 0.00000 0.01344 0.01271 1.97071 A14 1.84545 0.00059 0.00000 0.00366 0.00364 1.84909 A15 1.92052 0.00048 0.00000 0.00878 0.00919 1.92971 A16 1.89422 -0.00142 0.00000 -0.00835 -0.00820 1.88602 A17 1.94504 0.00068 0.00000 -0.00117 -0.00120 1.94384 A18 1.89683 -0.00124 0.00000 -0.01753 -0.01767 1.87916 A19 1.94832 0.00153 0.00000 0.02019 0.02062 1.96894 A20 1.88597 -0.00091 0.00000 -0.00233 -0.00334 1.88262 A21 1.95847 -0.00052 0.00000 -0.01181 -0.01165 1.94682 A22 1.80799 0.00194 0.00000 0.02433 0.02429 1.83228 A23 1.95502 -0.00063 0.00000 -0.00934 -0.00965 1.94537 A24 1.90009 -0.00134 0.00000 -0.01926 -0.01920 1.88089 A25 2.09238 0.00077 0.00000 0.01312 0.00782 2.10020 A26 1.83546 -0.00632 0.00000 -0.08049 -0.08026 1.75519 A27 2.02982 0.00297 0.00000 0.03804 0.03642 2.06624 A28 1.66430 -0.00335 0.00000 -0.04566 -0.04535 1.61895 A29 2.00947 0.00150 0.00000 0.02108 0.01897 2.02844 A30 1.72795 0.00068 0.00000 0.00206 0.00267 1.73061 A31 1.78634 0.00362 0.00000 0.04458 0.04509 1.83143 A32 1.78110 -0.00544 0.00000 -0.08086 -0.08125 1.69985 A33 1.83889 -0.00833 0.00000 -0.12959 -0.12823 1.71065 A34 1.88401 -0.00028 0.00000 0.00299 0.00322 1.88723 A35 2.08100 0.00431 0.00000 0.07301 0.07088 2.15188 A36 2.04655 0.00376 0.00000 0.05119 0.03817 2.08472 A37 1.91275 -0.00183 0.00000 -0.01893 -0.01975 1.89300 A38 1.75153 -0.00420 0.00000 -0.06961 -0.06998 1.68155 A39 1.72626 -0.00513 0.00000 -0.08334 -0.07943 1.64683 A40 1.89734 -0.00017 0.00000 -0.00121 -0.00345 1.89389 A41 2.12084 0.00356 0.00000 0.05865 0.05334 2.17418 A42 2.00683 0.00488 0.00000 0.06918 0.06129 2.06812 A43 1.84942 0.00057 0.00000 0.00593 0.00759 1.85701 A44 2.29435 0.00020 0.00000 0.00108 0.00019 2.29454 A45 2.13924 -0.00076 0.00000 -0.00671 -0.00761 2.13164 A46 1.93584 -0.00054 0.00000 -0.01022 -0.01098 1.92486 A47 1.85717 0.00053 0.00000 0.00374 0.00444 1.86161 A48 2.28255 0.00027 0.00000 0.00238 0.00190 2.28445 A49 2.14314 -0.00076 0.00000 -0.00554 -0.00602 2.13712 D1 0.03394 -0.00079 0.00000 -0.00982 -0.00985 0.02409 D2 -2.98831 0.00058 0.00000 0.01630 0.01604 -2.97228 D3 3.01054 -0.00127 0.00000 -0.02267 -0.02248 2.98807 D4 -0.01171 0.00010 0.00000 0.00345 0.00341 -0.00830 D5 -0.67910 0.00830 0.00000 0.10560 0.10614 -0.57297 D6 1.16230 0.00027 0.00000 0.00095 0.00217 1.16446 D7 3.05336 -0.00143 0.00000 -0.02863 -0.02930 3.02406 D8 2.63077 0.00855 0.00000 0.11669 0.11692 2.74770 D9 -1.81101 0.00052 0.00000 0.01204 0.01295 -1.79806 D10 0.08005 -0.00118 0.00000 -0.01753 -0.01852 0.06154 D11 0.64235 -0.00700 0.00000 -0.09115 -0.09207 0.55027 D12 -1.07888 -0.00250 0.00000 -0.03203 -0.03294 -1.11182 D13 -3.10551 0.00338 0.00000 0.05272 0.05286 -3.05265 D14 -2.62074 -0.00827 0.00000 -0.11653 -0.11700 -2.73773 D15 1.94122 -0.00378 0.00000 -0.05740 -0.05786 1.88336 D16 -0.08541 0.00210 0.00000 0.02734 0.02794 -0.05747 D17 -0.64498 0.00832 0.00000 0.10286 0.10316 -0.54182 D18 1.41680 0.00739 0.00000 0.10225 0.10240 1.51919 D19 -2.82101 0.00651 0.00000 0.08806 0.08822 -2.73279 D20 1.14158 0.00225 0.00000 0.03173 0.03188 1.17346 D21 -3.07983 0.00133 0.00000 0.03113 0.03112 -3.04871 D22 -1.03445 0.00044 0.00000 0.01693 0.01694 -1.01751 D23 3.08866 -0.00212 0.00000 -0.03912 -0.03938 3.04928 D24 -1.13275 -0.00305 0.00000 -0.03973 -0.04014 -1.17289 D25 0.91263 -0.00393 0.00000 -0.05392 -0.05432 0.85831 D26 0.96449 -0.00012 0.00000 0.00398 0.00347 0.96797 D27 -1.03003 0.00271 0.00000 0.04508 0.04397 -0.98606 D28 -3.08245 0.00020 0.00000 0.01525 0.01365 -3.06880 D29 -1.13268 0.00006 0.00000 -0.00045 0.00017 -1.13251 D30 -3.12720 0.00289 0.00000 0.04065 0.04067 -3.08653 D31 1.10357 0.00038 0.00000 0.01082 0.01035 1.11391 D32 3.10609 -0.00054 0.00000 -0.00658 -0.00585 3.10024 D33 1.11157 0.00229 0.00000 0.03452 0.03465 1.14622 D34 -0.94085 -0.00022 0.00000 0.00469 0.00433 -0.93652 D35 0.04011 -0.00080 0.00000 -0.01202 -0.01249 0.02762 D36 2.01715 0.00181 0.00000 0.02639 0.02603 2.04317 D37 -2.17104 -0.00077 0.00000 -0.00630 -0.00667 -2.17770 D38 -1.99253 -0.00109 0.00000 -0.01906 -0.01914 -2.01167 D39 -0.01549 0.00152 0.00000 0.01935 0.01937 0.00388 D40 2.07951 -0.00107 0.00000 -0.01334 -0.01332 2.06619 D41 2.20252 0.00093 0.00000 0.00867 0.00842 2.21094 D42 -2.10362 0.00354 0.00000 0.04708 0.04693 -2.05669 D43 -0.00862 0.00095 0.00000 0.01439 0.01424 0.00562 D44 0.60078 -0.00710 0.00000 -0.08883 -0.08910 0.51168 D45 -1.33497 0.00239 0.00000 0.03304 0.03259 -1.30238 D46 -3.12515 0.00300 0.00000 0.04940 0.04925 -3.07590 D47 -1.42442 -0.00783 0.00000 -0.10906 -0.10943 -1.53385 D48 2.92301 0.00166 0.00000 0.01281 0.01226 2.93527 D49 1.13283 0.00227 0.00000 0.02917 0.02893 1.16175 D50 2.81380 -0.00707 0.00000 -0.09593 -0.09603 2.71778 D51 0.87805 0.00242 0.00000 0.02594 0.02566 0.90371 D52 -0.91213 0.00303 0.00000 0.04231 0.04233 -0.86981 D53 -0.98162 0.00126 0.00000 0.01134 0.01012 -0.97150 D54 0.96739 0.00037 0.00000 0.00274 -0.00050 0.96689 D55 3.11377 -0.00155 0.00000 -0.03349 -0.03054 3.08322 D56 1.16426 -0.00101 0.00000 -0.01521 -0.01423 1.15002 D57 3.11327 -0.00190 0.00000 -0.02380 -0.02486 3.08841 D58 -1.02354 -0.00382 0.00000 -0.06004 -0.05489 -1.07843 D59 -3.08497 -0.00008 0.00000 -0.00337 -0.00410 -3.08907 D60 -1.13595 -0.00098 0.00000 -0.01196 -0.01472 -1.15068 D61 1.01042 -0.00290 0.00000 -0.04819 -0.04476 0.96566 D62 -0.00275 -0.00043 0.00000 -0.00128 -0.00163 -0.00438 D63 1.89587 -0.00628 0.00000 -0.09199 -0.09258 1.80328 D64 -1.99715 0.00564 0.00000 0.08784 0.08852 -1.90863 D65 -1.87358 0.00418 0.00000 0.06868 0.06891 -1.80467 D66 0.02504 -0.00167 0.00000 -0.02203 -0.02205 0.00299 D67 2.41521 0.01025 0.00000 0.15780 0.15905 2.57427 D68 2.01616 -0.00606 0.00000 -0.09417 -0.09457 1.92159 D69 -2.36840 -0.01191 0.00000 -0.18488 -0.18553 -2.55393 D70 0.02177 0.00001 0.00000 -0.00506 -0.00443 0.01734 D71 -1.87483 -0.00134 0.00000 -0.00866 -0.00954 -1.88437 D72 1.29400 -0.00286 0.00000 -0.03348 -0.03458 1.25942 D73 -0.00037 0.00034 0.00000 0.00850 0.00823 0.00786 D74 -3.11472 -0.00119 0.00000 -0.01631 -0.01682 -3.13153 D75 2.40997 0.01066 0.00000 0.17892 0.18116 2.59112 D76 -0.70438 0.00914 0.00000 0.15411 0.15611 -0.54827 D77 1.96526 -0.00158 0.00000 -0.02558 -0.02474 1.94052 D78 -1.15609 -0.00250 0.00000 -0.04218 -0.04117 -1.19726 D79 -0.04094 0.00244 0.00000 0.02788 0.02818 -0.01277 D80 3.12089 0.00152 0.00000 0.01128 0.01175 3.13264 D81 -2.48536 -0.00817 0.00000 -0.13644 -0.13865 -2.62400 D82 0.67648 -0.00909 0.00000 -0.15304 -0.15508 0.52140 D83 0.04108 -0.00224 0.00000 -0.02270 -0.02310 0.01798 D84 -3.11851 -0.00141 0.00000 -0.00785 -0.00847 -3.12698 D85 -0.02664 0.00130 0.00000 0.01001 0.01037 -0.01627 D86 3.09042 0.00268 0.00000 0.03250 0.03294 3.12336 Item Value Threshold Converged? Maximum Force 0.011910 0.000450 NO RMS Force 0.003681 0.000300 NO Maximum Displacement 0.317177 0.001800 NO RMS Displacement 0.076419 0.001200 NO Predicted change in Energy=-2.371985D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.489730 -1.699037 -2.612051 2 6 0 -4.448889 -0.279797 -2.637780 3 6 0 -4.873749 0.383210 -3.732108 4 6 0 -5.989315 -0.196958 -4.585435 5 6 0 -6.007200 -1.766530 -4.583236 6 6 0 -4.928519 -2.366655 -3.697492 7 6 0 -3.198351 -1.850386 -5.257721 8 6 0 -3.148804 -0.503986 -5.288417 9 6 0 -1.968921 -0.056320 -4.498799 10 8 0 -1.363413 -1.211915 -4.006201 11 6 0 -2.050873 -2.338392 -4.440224 12 1 0 -4.023050 -2.226636 -1.803809 13 1 0 -3.957944 0.247534 -1.843744 14 1 0 -4.758814 1.450711 -3.766701 15 1 0 -6.915463 0.150397 -4.141286 16 1 0 -5.940712 0.195271 -5.592167 17 1 0 -6.944062 -2.088039 -4.141116 18 1 0 -5.962056 -2.165317 -5.586600 19 1 0 -4.850561 -3.438748 -3.704156 20 1 0 -3.551539 -2.442724 -6.073060 21 1 0 -3.467240 0.095313 -6.112581 22 8 0 -1.542250 1.029087 -4.267365 23 8 0 -1.707920 -3.442360 -4.160660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420061 0.000000 3 C 2.395360 1.348198 0.000000 4 C 2.898145 2.484579 1.519622 0.000000 5 C 2.488541 2.902328 2.574978 1.569676 0.000000 6 C 1.347750 2.389144 2.750628 2.573192 1.519290 7 C 2.947903 3.300710 3.181730 3.312895 2.889913 8 C 3.223223 2.960804 2.486896 2.942270 3.203393 9 C 3.551452 3.108629 3.036285 4.023786 4.386302 10 O 3.457571 3.501654 3.865489 4.771228 4.712252 11 C 3.114323 3.638283 3.984617 4.485326 4.000000 12 H 1.072104 2.160331 3.354597 3.965254 3.445833 13 H 2.159220 1.072193 2.103099 3.441063 3.969977 14 H 3.365492 2.089300 1.074228 2.213430 3.546243 15 H 3.412205 2.920545 2.095286 1.084284 2.166765 16 H 3.817701 3.343595 2.152569 1.081534 2.207041 17 H 2.917723 3.428650 3.249700 2.164520 1.084688 18 H 3.351582 3.813188 3.334448 2.208509 1.080652 19 H 2.085542 3.358195 3.822130 3.547198 2.215154 20 H 3.662219 4.157480 3.900538 3.633077 2.950777 21 H 4.064343 3.630232 2.779893 2.962847 3.500965 22 O 4.344003 3.580122 3.435483 4.623932 5.277407 23 O 3.629852 4.453524 4.984086 5.389194 4.633657 6 7 8 9 10 6 C 0.000000 7 C 2.386279 0.000000 8 C 3.027865 1.347661 0.000000 9 C 3.839135 2.303504 1.488632 0.000000 10 O 3.760147 2.311048 2.309299 1.394522 0.000000 11 C 2.972086 1.491026 2.299985 2.284294 1.389218 12 H 2.103691 3.570882 3.984259 4.024014 3.599146 13 H 3.348489 4.078417 3.617356 3.331345 3.679375 14 H 3.821763 3.944038 2.954420 3.254323 4.321538 15 H 3.237352 4.366518 3.991471 4.963751 5.718338 16 H 3.343321 3.437603 2.894128 4.127212 5.044514 17 H 2.082508 3.915819 4.269602 5.385893 5.650613 18 H 2.162745 2.800966 3.280750 4.645030 4.955215 19 H 1.074944 2.768800 3.744154 4.513992 4.148519 20 H 2.746850 1.067887 2.129921 3.267705 3.251874 21 H 3.745568 2.142156 1.067617 2.207316 3.251425 22 O 4.829352 3.466243 2.444152 1.188999 2.263245 23 O 3.426941 2.441169 3.461506 3.412876 2.262172 11 12 13 14 15 11 C 0.000000 12 H 3.294336 0.000000 13 H 4.131057 2.475348 0.000000 14 H 4.705729 4.232869 2.405575 0.000000 15 H 5.472446 4.413631 3.746339 2.546030 0.000000 16 H 4.783019 4.888223 4.240847 2.511044 1.748487 17 H 4.908710 3.743598 4.432800 4.175912 2.238618 18 H 4.079398 4.251237 4.883369 4.223208 2.891444 19 H 3.096906 2.401106 4.224520 4.890720 4.163756 20 H 2.220143 4.300642 5.028893 4.683551 4.666049 21 H 3.275026 4.926042 4.299643 3.001404 3.972314 22 O 3.410057 4.777364 3.510034 3.282487 5.446045 23 O 1.189334 3.520306 4.903674 5.779732 6.326672 16 17 18 19 20 16 H 0.000000 17 H 2.885440 0.000000 18 H 2.360691 1.749209 0.000000 19 H 4.237819 2.529446 2.529949 0.000000 20 H 3.591438 3.920130 2.474711 2.879449 0.000000 21 H 2.529603 4.554338 3.407523 4.494849 2.539744 22 O 4.668707 6.237947 5.610641 5.587815 4.399005 23 O 5.761779 5.408488 4.664956 3.175626 2.838216 21 22 23 21 H 0.000000 22 O 2.825304 0.000000 23 O 4.406850 4.475787 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.009207 -0.703750 1.447586 2 6 0 -1.103893 0.713014 1.427894 3 6 0 -1.491137 1.343259 0.300742 4 6 0 -2.464230 0.667156 -0.650691 5 6 0 -2.330117 -0.896779 -0.652599 6 6 0 -1.282161 -1.399304 0.325921 7 6 0 0.522756 -0.702711 -1.070990 8 6 0 0.444201 0.642445 -1.094959 9 6 0 1.499596 1.193520 -0.201381 10 8 0 2.167575 0.096611 0.342020 11 6 0 1.634165 -1.086315 -0.154052 12 1 0 -0.567973 -1.192245 2.293808 13 1 0 -0.739520 1.276970 2.263827 14 1 0 -1.477511 2.417167 0.278351 15 1 0 -3.455746 0.919082 -0.291382 16 1 0 -2.363778 1.072602 -1.648308 17 1 0 -3.267280 -1.311580 -0.297336 18 1 0 -2.156773 -1.278996 -1.648426 19 1 0 -1.100438 -2.458776 0.324623 20 1 0 0.303143 -1.317879 -1.915811 21 1 0 0.144397 1.216747 -1.943547 22 8 0 1.796643 2.312537 0.069330 23 8 0 2.055988 -2.154935 0.153572 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2175100 0.8100747 0.6280160 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 806.8896329215 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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. NBasis= 137 RedAO= T EigKep= 3.25D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\new\Files\endo_opt+freq_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999835 -0.003628 -0.015866 0.008094 Ang= -2.08 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+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. Keep R1 ints in memory in canonical form, NReq=46075041. 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) = -605.601724918 A.U. after 15 cycles NFock= 15 Conv=0.39D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004591242 -0.001883346 -0.001864626 2 6 0.003003359 0.002895154 -0.001042899 3 6 -0.014222051 0.004062625 0.010292597 4 6 0.006851380 -0.005135718 -0.004152373 5 6 0.004232734 0.005342101 0.000187611 6 6 -0.013987896 -0.010678522 0.009190308 7 6 0.016932436 0.011033405 -0.012909863 8 6 0.018956576 -0.003130860 -0.015584780 9 6 -0.005828719 0.001503533 0.009293396 10 8 -0.004721941 0.000635449 0.002300384 11 6 -0.005217809 -0.002602731 0.007117772 12 1 0.003342861 0.000567335 -0.001236717 13 1 0.004098267 -0.000774844 -0.001587059 14 1 0.004290550 -0.000435744 -0.004538128 15 1 -0.000417081 0.001616026 -0.001797419 16 1 -0.001378777 -0.000725842 -0.000397908 17 1 -0.001116791 -0.001108773 -0.003043528 18 1 -0.000399432 0.000194248 -0.000236592 19 1 0.001889101 0.000154545 -0.003616815 20 1 -0.012446900 -0.006080578 0.010333796 21 1 -0.011484582 0.004806604 0.008469187 22 8 0.001782228 0.001512743 -0.003084465 23 8 0.001251244 -0.001766811 -0.002091878 ------------------------------------------------------------------- Cartesian Forces: Max 0.018956576 RMS 0.006575940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007603881 RMS 0.002226950 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06380 0.00342 0.00422 0.00753 0.00858 Eigenvalues --- 0.01184 0.01688 0.01731 0.02026 0.02189 Eigenvalues --- 0.02725 0.02939 0.03452 0.03562 0.03722 Eigenvalues --- 0.03949 0.04272 0.04842 0.04947 0.05505 Eigenvalues --- 0.06759 0.06998 0.07103 0.07587 0.08251 Eigenvalues --- 0.08361 0.08862 0.09386 0.10109 0.10997 Eigenvalues --- 0.11106 0.13024 0.13275 0.14642 0.15733 Eigenvalues --- 0.15891 0.20230 0.21924 0.23864 0.24710 Eigenvalues --- 0.24999 0.25033 0.25767 0.28445 0.28973 Eigenvalues --- 0.32296 0.35509 0.35513 0.35776 0.35777 Eigenvalues --- 0.35804 0.35806 0.36024 0.36031 0.37106 Eigenvalues --- 0.37110 0.38821 0.39522 0.42846 0.45215 Eigenvalues --- 0.46858 1.10359 1.103911000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R15 R1 R17 D67 1 0.63536 0.61812 0.17990 -0.11806 0.10575 D81 D14 D82 R4 D8 1 -0.10038 -0.09404 -0.09194 -0.08994 0.08962 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.18342 0.17990 0.00637 -0.06380 2 R2 0.12947 -0.08809 -0.00049 0.00342 3 R3 0.00053 0.00189 -0.00044 0.00422 4 R4 0.12320 -0.08994 0.00030 0.00753 5 R5 0.00057 0.00126 -0.00081 0.00858 6 R6 -0.04884 0.00193 0.00500 0.01184 7 R7 -0.53383 0.63536 0.00281 0.01688 8 R8 -0.00260 0.00131 0.00109 0.01731 9 R9 0.01021 0.00522 -0.00013 0.02026 10 R10 0.00127 -0.00034 0.00036 0.02189 11 R11 -0.00118 0.00195 -0.02323 0.02725 12 R12 -0.03862 0.00096 0.00127 0.02939 13 R13 0.00146 -0.00065 0.00252 0.03452 14 R14 -0.00159 0.00328 0.00057 0.03562 15 R15 -0.42433 0.61812 -0.00456 0.03722 16 R16 -0.00227 -0.00005 0.00179 0.03949 17 R17 0.12676 -0.11806 -0.00095 0.04272 18 R18 -0.04568 -0.00077 -0.00724 0.04842 19 R19 -0.00655 -0.00618 -0.00115 0.04947 20 R20 -0.04395 0.00195 0.00454 0.05505 21 R21 -0.00668 -0.00754 0.00018 0.06759 22 R22 0.00612 -0.00310 0.00070 0.06998 23 R23 -0.00017 -0.00311 0.00026 0.07103 24 R24 0.00196 -0.00239 -0.00042 0.07587 25 R25 -0.00001 -0.00244 -0.00034 0.08251 26 A1 0.05004 -0.00355 0.00030 0.08361 27 A2 -0.02169 -0.01810 -0.00005 0.08862 28 A3 -0.03447 0.01766 0.00041 0.09386 29 A4 0.04540 -0.00860 0.00023 0.10109 30 A5 -0.01930 -0.01236 0.00032 0.10997 31 A6 -0.02988 0.01916 -0.00114 0.11106 32 A7 -0.01647 0.02990 -0.00051 0.13024 33 A8 -0.06294 -0.01108 0.00006 0.13275 34 A9 0.04560 -0.00640 0.00040 0.14642 35 A10 -0.03433 -0.04646 0.00036 0.15733 36 A11 0.02767 0.00093 0.00073 0.15891 37 A12 -0.03283 0.00523 0.00009 0.20230 38 A13 0.02796 0.01276 0.00360 0.21924 39 A14 -0.00141 -0.01118 -0.00218 0.23864 40 A15 -0.02092 0.00556 -0.00001 0.24710 41 A16 -0.01145 -0.00738 0.00024 0.24999 42 A17 0.00588 -0.00083 0.00171 0.25033 43 A18 -0.00156 -0.00043 0.00233 0.25767 44 A19 0.03879 0.00950 -0.00024 0.28445 45 A20 -0.01567 -0.01180 0.00009 0.28973 46 A21 0.00372 0.00582 0.00426 0.32296 47 A22 -0.00603 -0.01710 0.00000 0.35509 48 A23 -0.02343 0.01121 0.00000 0.35513 49 A24 0.00043 -0.00049 -0.00024 0.35776 50 A25 -0.03006 0.02710 -0.00004 0.35777 51 A26 -0.11512 0.00943 -0.00002 0.35804 52 A27 0.05134 -0.00561 0.00016 0.35806 53 A28 -0.07980 -0.03595 0.00009 0.36024 54 A29 0.03482 0.00734 0.00010 0.36031 55 A30 0.06989 -0.03892 -0.00002 0.37106 56 A31 0.09320 -0.04711 0.00030 0.37110 57 A32 -0.07481 -0.04042 0.00100 0.38821 58 A33 -0.12641 -0.01215 -0.00020 0.39522 59 A34 -0.01611 0.02133 0.00171 0.42846 60 A35 0.04814 0.01238 -0.00025 0.45215 61 A36 0.03407 0.02395 0.00376 0.46858 62 A37 -0.02297 0.00659 -0.00006 1.10359 63 A38 -0.02469 -0.04268 0.00198 1.10391 64 A39 -0.06201 -0.04615 0.000001000.00000 65 A40 -0.02503 0.01431 0.000001000.00000 66 A41 0.03973 0.01311 0.000001000.00000 67 A42 0.05074 0.01953 0.000001000.00000 68 A43 0.02800 -0.01045 0.000001000.00000 69 A44 -0.02628 0.00340 0.000001000.00000 70 A45 -0.00170 0.00702 0.000001000.00000 71 A46 -0.01196 -0.01184 0.000001000.00000 72 A47 0.02483 -0.01360 0.000001000.00000 73 A48 -0.02665 0.00658 0.000001000.00000 74 A49 0.00181 0.00702 0.000001000.00000 75 D1 0.01042 0.01349 0.000001000.00000 76 D2 0.04246 0.02598 0.000001000.00000 77 D3 -0.03190 -0.00998 0.000001000.00000 78 D4 0.00015 0.00251 0.000001000.00000 79 D5 0.12353 0.06223 0.000001000.00000 80 D6 -0.05229 0.03301 0.000001000.00000 81 D7 -0.02211 -0.00950 0.000001000.00000 82 D8 0.16477 0.08962 0.000001000.00000 83 D9 -0.01105 0.06040 0.000001000.00000 84 D10 0.01913 0.01789 0.000001000.00000 85 D11 -0.12817 -0.07877 0.000001000.00000 86 D12 -0.04828 -0.02308 0.000001000.00000 87 D13 0.01530 -0.02014 0.000001000.00000 88 D14 -0.15952 -0.09404 0.000001000.00000 89 D15 -0.07962 -0.03834 0.000001000.00000 90 D16 -0.01605 -0.03540 0.000001000.00000 91 D17 0.11964 0.05881 0.000001000.00000 92 D18 0.12018 0.04978 0.000001000.00000 93 D19 0.10698 0.04581 0.000001000.00000 94 D20 0.02484 0.02193 0.000001000.00000 95 D21 0.02538 0.01290 0.000001000.00000 96 D22 0.01219 0.00893 0.000001000.00000 97 D23 -0.02514 0.00382 0.000001000.00000 98 D24 -0.02460 -0.00521 0.000001000.00000 99 D25 -0.03780 -0.00918 0.000001000.00000 100 D26 -0.01136 0.01606 0.000001000.00000 101 D27 0.03163 0.01613 0.000001000.00000 102 D28 -0.00573 0.01053 0.000001000.00000 103 D29 0.01609 -0.00638 0.000001000.00000 104 D30 0.05907 -0.00631 0.000001000.00000 105 D31 0.02172 -0.01191 0.000001000.00000 106 D32 0.00329 0.00641 0.000001000.00000 107 D33 0.04627 0.00649 0.000001000.00000 108 D34 0.00892 0.00088 0.000001000.00000 109 D35 0.00446 0.00538 0.000001000.00000 110 D36 0.00903 -0.01749 0.000001000.00000 111 D37 0.00199 -0.02205 0.000001000.00000 112 D38 -0.00269 0.01647 0.000001000.00000 113 D39 0.00188 -0.00640 0.000001000.00000 114 D40 -0.00516 -0.01097 0.000001000.00000 115 D41 0.00288 0.02203 0.000001000.00000 116 D42 0.00745 -0.00084 0.000001000.00000 117 D43 0.00041 -0.00541 0.000001000.00000 118 D44 -0.12820 -0.06203 0.000001000.00000 119 D45 0.06197 -0.05629 0.000001000.00000 120 D46 0.01903 0.00482 0.000001000.00000 121 D47 -0.12575 -0.04232 0.000001000.00000 122 D48 0.06442 -0.03658 0.000001000.00000 123 D49 0.02149 0.02452 0.000001000.00000 124 D50 -0.11125 -0.03750 0.000001000.00000 125 D51 0.07893 -0.03176 0.000001000.00000 126 D52 0.03599 0.02935 0.000001000.00000 127 D53 0.04198 -0.01494 0.000001000.00000 128 D54 0.02226 -0.01723 0.000001000.00000 129 D55 0.00940 -0.00511 0.000001000.00000 130 D56 -0.02855 0.00570 0.000001000.00000 131 D57 -0.04826 0.00341 0.000001000.00000 132 D58 -0.06112 0.01553 0.000001000.00000 133 D59 0.00017 0.00049 0.000001000.00000 134 D60 -0.01954 -0.00180 0.000001000.00000 135 D61 -0.03240 0.01032 0.000001000.00000 136 D62 -0.00285 0.00059 0.000001000.00000 137 D63 -0.05129 -0.03904 0.000001000.00000 138 D64 0.07681 0.04961 0.000001000.00000 139 D65 0.04862 0.05672 0.000001000.00000 140 D66 0.00018 0.01709 0.000001000.00000 141 D67 0.12828 0.10575 0.000001000.00000 142 D68 -0.06824 -0.04642 0.000001000.00000 143 D69 -0.11668 -0.08605 0.000001000.00000 144 D70 0.01142 0.00260 0.000001000.00000 145 D71 -0.05961 0.05334 0.000001000.00000 146 D72 -0.05527 0.05156 0.000001000.00000 147 D73 0.00808 -0.00801 0.000001000.00000 148 D74 0.01242 -0.00979 0.000001000.00000 149 D75 0.12610 0.08596 0.000001000.00000 150 D76 0.13044 0.08418 0.000001000.00000 151 D77 -0.04965 -0.02676 0.000001000.00000 152 D78 -0.05446 -0.01832 0.000001000.00000 153 D79 -0.00835 -0.02025 0.000001000.00000 154 D80 -0.01316 -0.01181 0.000001000.00000 155 D81 -0.12537 -0.10038 0.000001000.00000 156 D82 -0.13018 -0.09194 0.000001000.00000 157 D83 0.01374 0.01484 0.000001000.00000 158 D84 0.01792 0.00737 0.000001000.00000 159 D85 -0.01351 -0.00494 0.000001000.00000 160 D86 -0.01744 -0.00334 0.000001000.00000 RFO step: Lambda0=6.302306014D-04 Lambda=-1.57745058D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.833 Iteration 1 RMS(Cart)= 0.07161309 RMS(Int)= 0.00149128 Iteration 2 RMS(Cart)= 0.00152497 RMS(Int)= 0.00091934 Iteration 3 RMS(Cart)= 0.00000102 RMS(Int)= 0.00091934 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00091934 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68353 0.00435 0.00000 -0.02306 -0.02318 2.66035 R2 2.54688 0.00159 0.00000 0.01535 0.01546 2.56234 R3 2.02598 0.00024 0.00000 0.00105 0.00105 2.02703 R4 2.54773 0.00120 0.00000 0.01317 0.01294 2.56067 R5 2.02615 0.00032 0.00000 0.00129 0.00129 2.02745 R6 2.87167 0.00151 0.00000 -0.00215 -0.00236 2.86931 R7 4.69955 -0.00275 0.00000 -0.17986 -0.17984 4.51971 R8 2.03000 0.00017 0.00000 -0.00160 -0.00160 2.02839 R9 2.96626 -0.00009 0.00000 -0.00802 -0.00818 2.95808 R10 2.04900 0.00014 0.00000 0.00224 0.00224 2.05124 R11 2.04380 0.00005 0.00000 0.00029 0.00029 2.04410 R12 2.87104 0.00157 0.00000 0.00010 0.00018 2.87123 R13 2.04976 0.00005 0.00000 0.00144 0.00144 2.05120 R14 2.04214 0.00013 0.00000 0.00099 0.00099 2.04313 R15 4.50941 -0.00055 0.00000 -0.12869 -0.12854 4.38087 R16 2.03135 0.00001 0.00000 -0.00207 -0.00207 2.02929 R17 2.54671 0.00007 0.00000 0.01016 0.01116 2.55787 R18 2.81763 -0.00077 0.00000 -0.00877 -0.00879 2.80884 R19 2.01801 -0.00040 0.00000 -0.00387 -0.00387 2.01415 R20 2.81311 -0.00101 0.00000 -0.00910 -0.00862 2.80449 R21 2.01750 -0.00041 0.00000 -0.00367 -0.00367 2.01384 R22 2.63526 0.00095 0.00000 0.00349 0.00305 2.63831 R23 2.24688 0.00142 0.00000 0.00275 0.00275 2.24964 R24 2.62524 0.00140 0.00000 0.00405 0.00331 2.62855 R25 2.24752 0.00151 0.00000 0.00287 0.00287 2.25038 A1 2.08271 -0.00007 0.00000 0.00757 0.00766 2.09036 A2 2.08630 -0.00039 0.00000 -0.00196 -0.00205 2.08425 A3 2.10030 0.00038 0.00000 -0.00682 -0.00686 2.09344 A4 2.09109 -0.00017 0.00000 0.00605 0.00576 2.09684 A5 2.08437 -0.00029 0.00000 -0.00147 -0.00144 2.08293 A6 2.09850 0.00034 0.00000 -0.00712 -0.00705 2.09145 A7 2.09369 0.00139 0.00000 0.01169 0.01095 2.10464 A8 1.68499 -0.00223 0.00000 -0.02819 -0.02845 1.65654 A9 2.07272 0.00043 0.00000 0.01323 0.01108 2.08381 A10 1.59237 -0.00066 0.00000 0.00193 0.00225 1.59462 A11 2.02623 0.00062 0.00000 0.01215 0.01115 2.03738 A12 1.83397 -0.00244 0.00000 -0.05565 -0.05529 1.77868 A13 1.97071 0.00086 0.00000 0.00539 0.00521 1.97592 A14 1.84909 0.00009 0.00000 0.00657 0.00652 1.85561 A15 1.92971 0.00031 0.00000 0.00606 0.00620 1.93591 A16 1.88602 -0.00021 0.00000 0.00123 0.00130 1.88731 A17 1.94384 -0.00038 0.00000 -0.00497 -0.00503 1.93881 A18 1.87916 -0.00074 0.00000 -0.01493 -0.01497 1.86419 A19 1.96894 0.00069 0.00000 0.00605 0.00610 1.97504 A20 1.88262 0.00013 0.00000 0.00672 0.00642 1.88904 A21 1.94682 -0.00060 0.00000 -0.00959 -0.00965 1.93717 A22 1.83228 0.00084 0.00000 0.02234 0.02223 1.85451 A23 1.94537 -0.00014 0.00000 -0.00810 -0.00819 1.93718 A24 1.88089 -0.00090 0.00000 -0.01603 -0.01593 1.86497 A25 2.10020 0.00129 0.00000 0.00849 0.00726 2.10746 A26 1.75519 -0.00404 0.00000 -0.06372 -0.06359 1.69161 A27 2.06624 0.00075 0.00000 0.01829 0.01730 2.08354 A28 1.61895 -0.00143 0.00000 -0.01175 -0.01191 1.60704 A29 2.02844 0.00026 0.00000 0.00504 0.00434 2.03277 A30 1.73061 0.00035 0.00000 0.00480 0.00524 1.73585 A31 1.83143 0.00239 0.00000 0.04406 0.04440 1.87583 A32 1.69985 -0.00384 0.00000 -0.05916 -0.05933 1.64053 A33 1.71065 -0.00535 0.00000 -0.10465 -0.10414 1.60651 A34 1.88723 0.00101 0.00000 0.00446 0.00478 1.89202 A35 2.15188 0.00192 0.00000 0.04836 0.04735 2.19923 A36 2.08472 0.00115 0.00000 0.01932 0.01162 2.09634 A37 1.89300 -0.00097 0.00000 -0.02056 -0.02049 1.87251 A38 1.68155 -0.00318 0.00000 -0.04518 -0.04544 1.63611 A39 1.64683 -0.00302 0.00000 -0.05614 -0.05461 1.59222 A40 1.89389 0.00110 0.00000 0.00178 0.00052 1.89441 A41 2.17418 0.00133 0.00000 0.03728 0.03422 2.20840 A42 2.06812 0.00166 0.00000 0.03075 0.02666 2.09478 A43 1.85701 -0.00203 0.00000 -0.00723 -0.00638 1.85063 A44 2.29454 -0.00005 0.00000 -0.00068 -0.00126 2.29328 A45 2.13164 0.00208 0.00000 0.00782 0.00724 2.13888 A46 1.92486 0.00214 0.00000 0.00998 0.00976 1.93462 A47 1.86161 -0.00221 0.00000 -0.00917 -0.00899 1.85263 A48 2.28445 0.00022 0.00000 0.00106 0.00095 2.28540 A49 2.13712 0.00199 0.00000 0.00813 0.00801 2.14514 D1 0.02409 -0.00041 0.00000 -0.00919 -0.00920 0.01489 D2 -2.97228 0.00054 0.00000 0.01122 0.01141 -2.96086 D3 2.98807 -0.00090 0.00000 -0.01750 -0.01771 2.97036 D4 -0.00830 0.00006 0.00000 0.00291 0.00291 -0.00539 D5 -0.57297 0.00440 0.00000 0.05064 0.05069 -0.52228 D6 1.16446 0.00055 0.00000 -0.00074 -0.00100 1.16346 D7 3.02406 -0.00127 0.00000 -0.02798 -0.02855 2.99551 D8 2.74770 0.00497 0.00000 0.05850 0.05873 2.80643 D9 -1.79806 0.00112 0.00000 0.00712 0.00704 -1.79102 D10 0.06154 -0.00070 0.00000 -0.02012 -0.02051 0.04103 D11 0.55027 -0.00399 0.00000 -0.04202 -0.04204 0.50824 D12 -1.11182 -0.00215 0.00000 -0.02961 -0.02940 -1.14122 D13 -3.05265 0.00202 0.00000 0.04997 0.05040 -3.00225 D14 -2.73773 -0.00501 0.00000 -0.06211 -0.06228 -2.80001 D15 1.88336 -0.00316 0.00000 -0.04970 -0.04964 1.83372 D16 -0.05747 0.00101 0.00000 0.02987 0.03016 -0.02731 D17 -0.54182 0.00382 0.00000 0.05020 0.05027 -0.49155 D18 1.51919 0.00410 0.00000 0.05881 0.05893 1.57813 D19 -2.73279 0.00344 0.00000 0.04791 0.04803 -2.68476 D20 1.17346 0.00101 0.00000 0.01989 0.01962 1.19308 D21 -3.04871 0.00128 0.00000 0.02850 0.02828 -3.02042 D22 -1.01751 0.00062 0.00000 0.01760 0.01738 -1.00013 D23 3.04928 -0.00198 0.00000 -0.03970 -0.03978 3.00950 D24 -1.17289 -0.00171 0.00000 -0.03109 -0.03112 -1.20401 D25 0.85831 -0.00237 0.00000 -0.04199 -0.04202 0.81629 D26 0.96797 0.00156 0.00000 0.00990 0.00963 0.97759 D27 -0.98606 0.00191 0.00000 0.03149 0.03089 -0.95516 D28 -3.06880 0.00121 0.00000 0.01654 0.01587 -3.05293 D29 -1.13251 0.00046 0.00000 0.00040 0.00072 -1.13178 D30 -3.08653 0.00080 0.00000 0.02199 0.02199 -3.06454 D31 1.11391 0.00011 0.00000 0.00704 0.00697 1.12088 D32 3.10024 0.00042 0.00000 -0.00380 -0.00315 3.09709 D33 1.14622 0.00076 0.00000 0.01779 0.01812 1.16434 D34 -0.93652 0.00007 0.00000 0.00284 0.00310 -0.93343 D35 0.02762 -0.00038 0.00000 -0.01168 -0.01183 0.01578 D36 2.04317 0.00111 0.00000 0.02311 0.02309 2.06626 D37 -2.17770 -0.00025 0.00000 0.00219 0.00213 -2.17557 D38 -2.01167 -0.00086 0.00000 -0.02367 -0.02377 -2.03545 D39 0.00388 0.00063 0.00000 0.01112 0.01115 0.01503 D40 2.06619 -0.00073 0.00000 -0.00980 -0.00981 2.05638 D41 2.21094 0.00039 0.00000 -0.00335 -0.00350 2.20744 D42 -2.05669 0.00188 0.00000 0.03144 0.03142 -2.02527 D43 0.00562 0.00052 0.00000 0.01052 0.01046 0.01608 D44 0.51168 -0.00347 0.00000 -0.03718 -0.03716 0.47452 D45 -1.30238 0.00190 0.00000 0.04324 0.04351 -1.25888 D46 -3.07590 0.00219 0.00000 0.04311 0.04311 -3.03279 D47 -1.53385 -0.00450 0.00000 -0.06203 -0.06221 -1.59606 D48 2.93527 0.00087 0.00000 0.01840 0.01845 2.95372 D49 1.16175 0.00116 0.00000 0.01826 0.01805 1.17981 D50 2.71778 -0.00385 0.00000 -0.05185 -0.05190 2.66588 D51 0.90371 0.00152 0.00000 0.02858 0.02876 0.93247 D52 -0.86981 0.00182 0.00000 0.02844 0.02836 -0.84144 D53 -0.97150 -0.00100 0.00000 -0.00712 -0.00777 -0.97928 D54 0.96689 -0.00063 0.00000 -0.01158 -0.01374 0.95315 D55 3.08322 -0.00165 0.00000 -0.03077 -0.02906 3.05416 D56 1.15002 -0.00071 0.00000 -0.01218 -0.01193 1.13809 D57 3.08841 -0.00035 0.00000 -0.01664 -0.01789 3.07052 D58 -1.07843 -0.00136 0.00000 -0.03583 -0.03322 -1.11165 D59 -3.08907 -0.00069 0.00000 -0.00879 -0.00926 -3.09833 D60 -1.15068 -0.00032 0.00000 -0.01325 -0.01522 -1.16590 D61 0.96566 -0.00134 0.00000 -0.03244 -0.03055 0.93511 D62 -0.00438 0.00003 0.00000 0.00333 0.00311 -0.00127 D63 1.80328 -0.00353 0.00000 -0.05601 -0.05634 1.74694 D64 -1.90863 0.00415 0.00000 0.07448 0.07512 -1.83351 D65 -1.80467 0.00299 0.00000 0.04981 0.04984 -1.75483 D66 0.00299 -0.00058 0.00000 -0.00953 -0.00962 -0.00662 D67 2.57427 0.00710 0.00000 0.12096 0.12185 2.69612 D68 1.92159 -0.00404 0.00000 -0.07276 -0.07338 1.84822 D69 -2.55393 -0.00760 0.00000 -0.13210 -0.13283 -2.68676 D70 0.01734 0.00007 0.00000 -0.00161 -0.00137 0.01598 D71 -1.88437 -0.00106 0.00000 -0.01135 -0.01166 -1.89603 D72 1.25942 -0.00163 0.00000 -0.02065 -0.02093 1.23849 D73 0.00786 0.00028 0.00000 0.01439 0.01438 0.02224 D74 -3.13153 -0.00029 0.00000 0.00509 0.00512 -3.12642 D75 2.59112 0.00730 0.00000 0.14309 0.14326 2.73438 D76 -0.54827 0.00672 0.00000 0.13379 0.13399 -0.41428 D77 1.94052 -0.00139 0.00000 -0.03872 -0.03832 1.90220 D78 -1.19726 -0.00118 0.00000 -0.01198 -0.01159 -1.20885 D79 -0.01277 0.00068 0.00000 0.00146 0.00147 -0.01130 D80 3.13264 0.00089 0.00000 0.02821 0.02820 -3.12235 D81 -2.62400 -0.00635 0.00000 -0.12311 -0.12355 -2.74755 D82 0.52140 -0.00614 0.00000 -0.09637 -0.09683 0.42457 D83 0.01798 -0.00047 0.00000 0.00807 0.00812 0.02610 D84 -3.12698 -0.00066 0.00000 -0.01561 -0.01568 3.14052 D85 -0.01627 0.00013 0.00000 -0.01365 -0.01370 -0.02997 D86 3.12336 0.00065 0.00000 -0.00533 -0.00537 3.11798 Item Value Threshold Converged? Maximum Force 0.007604 0.000450 NO RMS Force 0.002227 0.000300 NO Maximum Displacement 0.286554 0.001800 NO RMS Displacement 0.072092 0.001200 NO Predicted change in Energy=-9.390589D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.402228 -1.712366 -2.661523 2 6 0 -4.355553 -0.305641 -2.690365 3 6 0 -4.831220 0.369020 -3.764947 4 6 0 -5.954292 -0.210981 -4.606233 5 6 0 -5.991413 -1.775816 -4.591330 6 6 0 -4.909058 -2.390997 -3.720357 7 6 0 -3.249143 -1.823979 -5.236104 8 6 0 -3.183890 -0.472729 -5.280905 9 6 0 -2.043611 -0.027245 -4.441995 10 8 0 -1.478963 -1.188345 -3.910762 11 6 0 -2.145977 -2.318674 -4.371461 12 1 0 -3.884247 -2.240910 -1.885032 13 1 0 -3.806306 0.217839 -1.931838 14 1 0 -4.674395 1.428673 -3.833395 15 1 0 -6.880045 0.153090 -4.171858 16 1 0 -5.913616 0.167692 -5.618657 17 1 0 -6.939156 -2.089020 -4.164844 18 1 0 -5.952930 -2.173736 -5.595880 19 1 0 -4.819339 -3.460615 -3.752371 20 1 0 -3.665114 -2.456427 -5.986433 21 1 0 -3.548593 0.154460 -6.061478 22 8 0 -1.633884 1.060258 -4.183834 23 8 0 -1.826403 -3.425828 -4.071109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407794 0.000000 3 C 2.394524 1.355047 0.000000 4 C 2.906021 2.497093 1.518372 0.000000 5 C 2.500739 2.907081 2.574739 1.565346 0.000000 6 C 1.355930 2.390807 2.761474 2.574832 1.519387 7 C 2.823213 3.163902 3.078395 3.211904 2.817463 8 C 3.143598 2.848089 2.391729 2.863358 3.171078 9 C 3.401880 2.913896 2.895891 3.918439 4.320295 10 O 3.221906 3.247046 3.699227 4.633302 4.601142 11 C 2.895197 3.429375 3.847349 4.358985 3.889784 12 H 1.072660 2.148477 3.352994 3.976258 3.461288 13 H 2.147849 1.072878 2.105610 3.456894 3.977720 14 H 3.363552 2.101433 1.073379 2.218982 3.546513 15 H 3.449727 2.962821 2.099972 1.085471 2.164787 16 H 3.816224 3.350597 2.156005 1.081690 2.199700 17 H 2.972852 3.468361 3.262709 2.166059 1.085451 18 H 3.350820 3.805707 3.328086 2.198138 1.081176 19 H 2.102452 3.361073 3.829674 3.546451 2.217241 20 H 3.485971 3.995829 3.778618 3.491033 2.796643 21 H 3.971577 3.496753 2.639171 2.835255 3.443061 22 O 4.203404 3.391698 3.297914 4.523317 5.215116 23 O 3.399671 4.247190 4.850107 5.259379 4.510042 6 7 8 9 10 6 C 0.000000 7 C 2.318257 0.000000 8 C 3.015173 1.353566 0.000000 9 C 3.784028 2.304814 1.484070 0.000000 10 O 3.639805 2.300891 2.301342 1.396134 0.000000 11 C 2.839680 1.486373 2.304749 2.294799 1.390970 12 H 2.107410 3.436113 3.892161 3.850495 3.316153 13 H 3.349759 3.923980 3.475706 3.077019 3.363037 14 H 3.828540 3.818203 2.816419 3.067754 4.131047 15 H 3.249772 4.269059 3.909372 4.847328 5.571293 16 H 3.340595 3.348510 2.824114 4.049627 4.941852 17 H 2.100014 3.851499 4.237925 5.319220 5.539809 18 H 2.157420 2.749952 3.264999 4.606697 4.881291 19 H 1.073852 2.710269 3.733440 4.468588 4.043070 20 H 2.585881 1.065841 2.159723 3.303860 3.270428 21 H 3.716324 2.164517 1.065677 2.218269 3.272931 22 O 4.780454 3.469172 2.440520 1.190456 2.270415 23 O 3.270575 2.438713 3.468021 3.425654 2.269968 11 12 13 14 15 11 C 0.000000 12 H 3.034792 0.000000 13 H 3.891318 2.460429 0.000000 14 H 4.552474 4.229218 2.415701 0.000000 15 H 5.344236 4.464931 3.803912 2.570323 0.000000 16 H 4.683228 4.884635 4.246870 2.512549 1.739950 17 H 4.803124 3.814850 4.485829 4.196804 2.242900 18 H 4.001637 4.249042 4.873687 4.209318 2.881232 19 H 2.972233 2.418477 4.227481 4.892106 4.181069 20 H 2.221461 4.112902 4.859154 4.555021 4.520845 21 H 3.307549 4.826299 4.138159 2.802749 3.830044 22 O 3.422664 4.609375 3.240459 3.082733 5.324031 23 O 1.190852 3.227644 4.666134 5.633271 6.193392 16 17 18 19 20 16 H 0.000000 17 H 2.873683 0.000000 18 H 2.341869 1.740024 0.000000 19 H 4.224344 2.558326 2.517859 0.000000 20 H 3.475201 3.764642 2.338065 2.707705 0.000000 21 H 2.406159 4.486239 3.379070 4.473873 2.614563 22 O 4.601250 6.169622 5.577343 5.547214 4.443235 23 O 5.658057 5.285460 4.573936 3.010062 2.826493 21 22 23 21 H 0.000000 22 O 2.830571 0.000000 23 O 4.443644 4.491630 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.841110 -0.699816 1.427364 2 6 0 -0.889778 0.707124 1.421320 3 6 0 -1.367575 1.366752 0.338383 4 6 0 -2.414067 0.726785 -0.556464 5 6 0 -2.344496 -0.836984 -0.566304 6 6 0 -1.257917 -1.392544 0.338813 7 6 0 0.418026 -0.687678 -1.099483 8 6 0 0.392310 0.665463 -1.121537 9 6 0 1.465262 1.172453 -0.230358 10 8 0 2.086606 0.043170 0.306149 11 6 0 1.517350 -1.121528 -0.198057 12 1 0 -0.319327 -1.205574 2.216383 13 1 0 -0.408162 1.253240 2.209273 14 1 0 -1.281099 2.435641 0.292108 15 1 0 -3.379064 1.019529 -0.154805 16 1 0 -2.359333 1.125084 -1.560662 17 1 0 -3.284718 -1.221202 -0.183470 18 1 0 -2.239074 -1.213656 -1.574245 19 1 0 -1.093959 -2.452884 0.294615 20 1 0 0.076406 -1.333598 -1.875434 21 1 0 0.016729 1.280094 -1.906927 22 8 0 1.788997 2.280538 0.060384 23 8 0 1.899843 -2.209562 0.098605 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2219051 0.8714391 0.6594067 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 818.2030119020 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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. NBasis= 137 RedAO= T EigKep= 3.00D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\new\Files\endo_opt+freq_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999713 -0.005168 -0.019384 0.013061 Ang= -2.74 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+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. Keep R1 ints in memory in canonical form, NReq=46075041. 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) = -605.609897176 A.U. after 14 cycles NFock= 14 Conv=0.95D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002324252 -0.008859659 -0.001056243 2 6 -0.001848034 0.009761987 -0.000168136 3 6 -0.006705407 -0.002526395 0.006938229 4 6 0.001555517 -0.002045276 -0.000668457 5 6 0.001070977 0.002232447 0.000364204 6 6 -0.008029396 0.000059162 0.006863264 7 6 0.012977248 0.007027042 -0.010416192 8 6 0.011972538 -0.005606166 -0.010502800 9 6 -0.005095630 -0.000980488 0.005409009 10 8 -0.001663267 0.000747460 0.004088862 11 6 -0.002683035 0.000539912 0.001176151 12 1 0.002102331 0.000529743 -0.001313956 13 1 0.002594158 -0.000871565 -0.001693342 14 1 0.002113460 -0.000154859 -0.002173635 15 1 0.000114210 0.000905975 -0.000643805 16 1 0.000067157 -0.000136258 -0.000011997 17 1 -0.000000465 -0.000518684 -0.000784117 18 1 -0.000070857 -0.000250045 -0.000087291 19 1 0.001493227 -0.000001757 -0.001348120 20 1 -0.006338023 -0.001883828 0.005452211 21 1 -0.006296899 0.002100795 0.004931944 22 8 0.003050092 -0.000434092 -0.003013651 23 8 0.001944352 0.000364550 -0.001342134 ------------------------------------------------------------------- Cartesian Forces: Max 0.012977248 RMS 0.004345568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006010123 RMS 0.001275828 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05733 0.00327 0.00415 0.00747 0.00880 Eigenvalues --- 0.01244 0.01605 0.01729 0.02003 0.02170 Eigenvalues --- 0.02848 0.02888 0.03466 0.03491 0.03616 Eigenvalues --- 0.03732 0.04331 0.04896 0.05094 0.05651 Eigenvalues --- 0.07161 0.07298 0.07406 0.07717 0.08339 Eigenvalues --- 0.08455 0.08921 0.09596 0.10532 0.11072 Eigenvalues --- 0.11356 0.12677 0.13144 0.14700 0.15698 Eigenvalues --- 0.15857 0.20307 0.22004 0.23851 0.24710 Eigenvalues --- 0.24990 0.25065 0.25768 0.28453 0.28957 Eigenvalues --- 0.32166 0.35509 0.35513 0.35776 0.35777 Eigenvalues --- 0.35804 0.35806 0.36024 0.36032 0.37106 Eigenvalues --- 0.37111 0.38806 0.39557 0.42721 0.45240 Eigenvalues --- 0.46894 1.10359 1.103921000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R15 R1 D67 D81 1 0.57713 0.57618 0.16891 0.15748 -0.15493 D75 D69 D76 D82 D14 1 0.14481 -0.14034 0.14014 -0.12403 -0.11599 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.18017 0.16891 0.01206 -0.05733 2 R2 0.13645 -0.08233 0.00311 0.00327 3 R3 0.00049 0.00238 -0.00018 0.00415 4 R4 0.12846 -0.08498 0.00098 0.00747 5 R5 0.00056 0.00186 -0.00041 0.00880 6 R6 -0.04069 0.00039 0.00091 0.01244 7 R7 -0.61152 0.57713 -0.00249 0.01605 8 R8 -0.00188 0.00037 0.00038 0.01729 9 R9 0.00614 0.00345 0.00176 0.02003 10 R10 0.00114 0.00053 0.00022 0.02170 11 R11 -0.00070 0.00213 -0.00099 0.02848 12 R12 -0.02935 0.00068 -0.00577 0.02888 13 R13 0.00114 0.00002 0.00047 0.03466 14 R14 -0.00084 0.00357 -0.00091 0.03491 15 R15 -0.49392 0.57618 -0.00203 0.03616 16 R16 -0.00174 -0.00101 0.00002 0.03732 17 R17 0.13787 -0.11390 0.00012 0.04331 18 R18 -0.03954 -0.00339 0.00005 0.04896 19 R19 -0.00471 -0.00748 -0.00081 0.05094 20 R20 -0.03657 -0.00039 0.00062 0.05651 21 R21 -0.00476 -0.00880 0.00024 0.07161 22 R22 0.00586 -0.00268 -0.00024 0.07298 23 R23 0.00033 -0.00240 0.00021 0.07406 24 R24 0.00222 -0.00241 0.00071 0.07717 25 R25 0.00044 -0.00166 0.00033 0.08339 26 A1 0.04257 0.00056 -0.00046 0.08455 27 A2 -0.01520 -0.01892 0.00066 0.08921 28 A3 -0.03147 0.01430 0.00075 0.09596 29 A4 0.03566 -0.00498 -0.00079 0.10532 30 A5 -0.01222 -0.01306 0.00065 0.11072 31 A6 -0.02643 0.01539 0.00232 0.11356 32 A7 -0.02267 0.02936 0.00024 0.12677 33 A8 -0.04964 -0.02080 0.00123 0.13144 34 A9 0.03325 -0.00273 0.00007 0.14700 35 A10 -0.01469 -0.04597 -0.00002 0.15698 36 A11 0.02264 0.00312 0.00031 0.15857 37 A12 -0.03043 -0.01427 0.00070 0.20307 38 A13 0.02191 0.01463 -0.00161 0.22004 39 A14 0.00250 -0.00856 0.00039 0.23851 40 A15 -0.01823 0.00882 0.00004 0.24710 41 A16 -0.00683 -0.00815 -0.00007 0.24990 42 A17 0.00290 -0.00254 -0.00181 0.25065 43 A18 -0.00345 -0.00630 0.00016 0.25768 44 A19 0.03391 0.01260 -0.00002 0.28453 45 A20 -0.01096 -0.01113 0.00033 0.28957 46 A21 0.00002 0.00289 0.00499 0.32166 47 A22 0.00185 -0.00887 -0.00005 0.35509 48 A23 -0.02484 0.00860 0.00013 0.35513 49 A24 -0.00156 -0.00644 -0.00011 0.35776 50 A25 -0.03916 0.02488 -0.00005 0.35777 51 A26 -0.10534 -0.01154 -0.00010 0.35804 52 A27 0.04312 0.00049 -0.00016 0.35806 53 A28 -0.06066 -0.03915 -0.00007 0.36024 54 A29 0.02901 0.00724 0.00050 0.36032 55 A30 0.07605 -0.03829 0.00001 0.37106 56 A31 0.09618 -0.03247 -0.00036 0.37111 57 A32 -0.06032 -0.06539 -0.00021 0.38806 58 A33 -0.11704 -0.04779 -0.00005 0.39557 59 A34 -0.01520 0.02278 -0.00209 0.42721 60 A35 0.04256 0.02497 -0.00055 0.45240 61 A36 0.01175 0.01912 -0.00252 0.46894 62 A37 -0.01968 -0.00423 0.00012 1.10359 63 A38 -0.01460 -0.06027 -0.00009 1.10392 64 A39 -0.04621 -0.06338 0.000001000.00000 65 A40 -0.02801 0.01354 0.000001000.00000 66 A41 0.02576 0.02173 0.000001000.00000 67 A42 0.04045 0.02136 0.000001000.00000 68 A43 0.02670 -0.01152 0.000001000.00000 69 A44 -0.02644 0.00188 0.000001000.00000 70 A45 -0.00026 0.00883 0.000001000.00000 71 A46 -0.00527 -0.00962 0.000001000.00000 72 A47 0.02142 -0.01565 0.000001000.00000 73 A48 -0.02488 0.00588 0.000001000.00000 74 A49 0.00347 0.00974 0.000001000.00000 75 D1 0.00659 0.01037 0.000001000.00000 76 D2 0.02972 0.02710 0.000001000.00000 77 D3 -0.02179 -0.01283 0.000001000.00000 78 D4 0.00134 0.00390 0.000001000.00000 79 D5 0.08729 0.08233 0.000001000.00000 80 D6 -0.05627 0.03384 0.000001000.00000 81 D7 -0.01939 -0.01832 0.000001000.00000 82 D8 0.11401 0.10923 0.000001000.00000 83 D9 -0.02954 0.06074 0.000001000.00000 84 D10 0.00734 0.00859 0.000001000.00000 85 D11 -0.08922 -0.09646 0.000001000.00000 86 D12 -0.03927 -0.03413 0.000001000.00000 87 D13 0.01841 -0.00388 0.000001000.00000 88 D14 -0.11108 -0.11599 0.000001000.00000 89 D15 -0.06112 -0.05367 0.000001000.00000 90 D16 -0.00344 -0.02341 0.000001000.00000 91 D17 0.08579 0.08036 0.000001000.00000 92 D18 0.09145 0.07311 0.000001000.00000 93 D19 0.07948 0.06529 0.000001000.00000 94 D20 0.01709 0.03133 0.000001000.00000 95 D21 0.02275 0.02408 0.000001000.00000 96 D22 0.01078 0.01627 0.000001000.00000 97 D23 -0.02159 -0.00847 0.000001000.00000 98 D24 -0.01593 -0.01572 0.000001000.00000 99 D25 -0.02789 -0.02353 0.000001000.00000 100 D26 -0.01057 0.01617 0.000001000.00000 101 D27 0.02814 0.02411 0.000001000.00000 102 D28 -0.00749 0.01203 0.000001000.00000 103 D29 0.01786 -0.00648 0.000001000.00000 104 D30 0.05657 0.00145 0.000001000.00000 105 D31 0.02095 -0.01062 0.000001000.00000 106 D32 0.00238 0.00380 0.000001000.00000 107 D33 0.04110 0.01173 0.000001000.00000 108 D34 0.00547 -0.00034 0.000001000.00000 109 D35 -0.00045 0.00044 0.000001000.00000 110 D36 0.01482 -0.01034 0.000001000.00000 111 D37 0.00638 -0.02316 0.000001000.00000 112 D38 -0.01207 0.00771 0.000001000.00000 113 D39 0.00320 -0.00307 0.000001000.00000 114 D40 -0.00523 -0.01589 0.000001000.00000 115 D41 -0.00543 0.02164 0.000001000.00000 116 D42 0.00984 0.01086 0.000001000.00000 117 D43 0.00140 -0.00196 0.000001000.00000 118 D44 -0.08886 -0.07778 0.000001000.00000 119 D45 0.07670 -0.04377 0.000001000.00000 120 D46 0.01832 0.01852 0.000001000.00000 121 D47 -0.09581 -0.06553 0.000001000.00000 122 D48 0.06975 -0.03152 0.000001000.00000 123 D49 0.01137 0.03077 0.000001000.00000 124 D50 -0.08236 -0.05725 0.000001000.00000 125 D51 0.08321 -0.02324 0.000001000.00000 126 D52 0.02483 0.03906 0.000001000.00000 127 D53 0.03340 -0.01568 0.000001000.00000 128 D54 0.01394 -0.02142 0.000001000.00000 129 D55 0.00886 -0.01245 0.000001000.00000 130 D56 -0.02851 0.00178 0.000001000.00000 131 D57 -0.04798 -0.00396 0.000001000.00000 132 D58 -0.05305 0.00501 0.000001000.00000 133 D59 -0.00174 -0.00374 0.000001000.00000 134 D60 -0.02121 -0.00949 0.000001000.00000 135 D61 -0.02628 -0.00051 0.000001000.00000 136 D62 -0.00227 0.00222 0.000001000.00000 137 D63 -0.03696 -0.06186 0.000001000.00000 138 D64 0.06338 0.08001 0.000001000.00000 139 D65 0.03299 0.07969 0.000001000.00000 140 D66 -0.00170 0.01562 0.000001000.00000 141 D67 0.09865 0.15748 0.000001000.00000 142 D68 -0.05578 -0.07627 0.000001000.00000 143 D69 -0.09047 -0.14034 0.000001000.00000 144 D70 0.00988 0.00152 0.000001000.00000 145 D71 -0.06932 0.05310 0.000001000.00000 146 D72 -0.06770 0.04844 0.000001000.00000 147 D73 0.00793 -0.00205 0.000001000.00000 148 D74 0.00955 -0.00672 0.000001000.00000 149 D75 0.10073 0.14481 0.000001000.00000 150 D76 0.10235 0.14014 0.000001000.00000 151 D77 -0.03700 -0.04848 0.000001000.00000 152 D78 -0.03732 -0.01758 0.000001000.00000 153 D79 -0.00508 -0.02363 0.000001000.00000 154 D80 -0.00539 0.00727 0.000001000.00000 155 D81 -0.09497 -0.15493 0.000001000.00000 156 D82 -0.09528 -0.12403 0.000001000.00000 157 D83 0.01036 0.02232 0.000001000.00000 158 D84 0.01001 -0.00529 0.000001000.00000 159 D85 -0.01152 -0.01297 0.000001000.00000 160 D86 -0.01282 -0.00876 0.000001000.00000 RFO step: Lambda0=2.435038031D-03 Lambda=-3.48239587D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.933 Iteration 1 RMS(Cart)= 0.04011427 RMS(Int)= 0.00268485 Iteration 2 RMS(Cart)= 0.00337143 RMS(Int)= 0.00070992 Iteration 3 RMS(Cart)= 0.00000811 RMS(Int)= 0.00070988 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00070988 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66035 0.00601 0.00000 -0.02969 -0.02976 2.63059 R2 2.56234 -0.00280 0.00000 0.01475 0.01475 2.57708 R3 2.02703 -0.00020 0.00000 -0.00085 -0.00085 2.02618 R4 2.56067 -0.00294 0.00000 0.01501 0.01495 2.57562 R5 2.02745 -0.00029 0.00000 -0.00130 -0.00130 2.02614 R6 2.86931 -0.00024 0.00000 -0.00307 -0.00290 2.86641 R7 4.51971 0.00303 0.00000 -0.22348 -0.22327 4.29644 R8 2.02839 0.00029 0.00000 0.00033 0.00033 2.02872 R9 2.95808 -0.00076 0.00000 -0.00918 -0.00929 2.94879 R10 2.05124 -0.00005 0.00000 -0.00016 -0.00016 2.05109 R11 2.04410 -0.00003 0.00000 -0.00074 -0.00074 2.04335 R12 2.87123 -0.00024 0.00000 0.00011 -0.00015 2.87108 R13 2.05120 -0.00016 0.00000 0.00054 0.00054 2.05175 R14 2.04313 0.00017 0.00000 -0.00153 -0.00153 2.04160 R15 4.38087 0.00553 0.00000 -0.17241 -0.17251 4.20836 R16 2.02929 0.00017 0.00000 0.00014 0.00014 2.02942 R17 2.55787 -0.00366 0.00000 0.02181 0.02193 2.57980 R18 2.80884 0.00009 0.00000 -0.00161 -0.00266 2.80618 R19 2.01415 -0.00025 0.00000 0.00061 0.00061 2.01475 R20 2.80449 0.00016 0.00000 -0.00370 -0.00269 2.80180 R21 2.01384 -0.00022 0.00000 0.00116 0.00116 2.01500 R22 2.63831 -0.00099 0.00000 -0.00212 -0.00145 2.63686 R23 2.24964 0.00000 0.00000 0.00124 0.00124 2.25088 R24 2.62855 -0.00028 0.00000 -0.00058 -0.00116 2.62739 R25 2.25038 -0.00016 0.00000 0.00086 0.00086 2.25125 A1 2.09036 -0.00044 0.00000 -0.00365 -0.00374 2.08662 A2 2.08425 -0.00014 0.00000 0.00563 0.00547 2.08972 A3 2.09344 0.00039 0.00000 -0.00641 -0.00651 2.08693 A4 2.09684 -0.00110 0.00000 -0.00598 -0.00633 2.09052 A5 2.08293 0.00016 0.00000 0.00367 0.00335 2.08628 A6 2.09145 0.00075 0.00000 -0.00432 -0.00461 2.08683 A7 2.10464 0.00104 0.00000 -0.00131 -0.00144 2.10320 A8 1.65654 -0.00001 0.00000 0.00539 0.00528 1.66182 A9 2.08381 -0.00037 0.00000 0.00172 0.00164 2.08545 A10 1.59462 0.00002 0.00000 0.03049 0.03059 1.62520 A11 2.03738 -0.00006 0.00000 -0.00110 -0.00090 2.03648 A12 1.77868 -0.00161 0.00000 -0.03412 -0.03411 1.74457 A13 1.97592 0.00030 0.00000 -0.00457 -0.00453 1.97139 A14 1.85561 -0.00019 0.00000 0.00437 0.00439 1.86000 A15 1.93591 -0.00016 0.00000 -0.00561 -0.00567 1.93024 A16 1.88731 0.00050 0.00000 0.00646 0.00645 1.89376 A17 1.93881 -0.00026 0.00000 0.00166 0.00161 1.94042 A18 1.86419 -0.00019 0.00000 -0.00164 -0.00163 1.86256 A19 1.97504 -0.00004 0.00000 -0.00515 -0.00565 1.96939 A20 1.88904 0.00053 0.00000 0.00888 0.00903 1.89807 A21 1.93717 -0.00016 0.00000 -0.00331 -0.00333 1.93384 A22 1.85451 0.00012 0.00000 0.01480 0.01489 1.86940 A23 1.93718 -0.00013 0.00000 -0.01063 -0.01051 1.92667 A24 1.86497 -0.00030 0.00000 -0.00304 -0.00304 1.86192 A25 2.10746 0.00086 0.00000 -0.00504 -0.00498 2.10247 A26 1.69161 -0.00090 0.00000 -0.01492 -0.01487 1.67674 A27 2.08354 -0.00044 0.00000 -0.00232 -0.00237 2.08117 A28 1.60704 -0.00023 0.00000 0.02038 0.02014 1.62718 A29 2.03277 0.00015 0.00000 0.00131 0.00115 2.03393 A30 1.73585 -0.00038 0.00000 0.01187 0.01197 1.74783 A31 1.87583 0.00027 0.00000 0.02381 0.02392 1.89975 A32 1.64053 -0.00028 0.00000 0.00427 0.00412 1.64465 A33 1.60651 -0.00254 0.00000 -0.03324 -0.03314 1.57336 A34 1.89202 0.00003 0.00000 -0.00711 -0.00722 1.88479 A35 2.19923 0.00083 0.00000 0.00845 0.00853 2.20776 A36 2.09634 0.00041 0.00000 0.00249 0.00249 2.09882 A37 1.87251 -0.00006 0.00000 -0.00912 -0.00900 1.86351 A38 1.63611 -0.00072 0.00000 0.00161 0.00152 1.63764 A39 1.59222 -0.00198 0.00000 -0.01947 -0.01949 1.57273 A40 1.89441 0.00016 0.00000 -0.00424 -0.00362 1.89079 A41 2.20840 0.00043 0.00000 0.00631 0.00569 2.21409 A42 2.09478 0.00069 0.00000 0.01108 0.01058 2.10535 A43 1.85063 0.00060 0.00000 0.00741 0.00522 1.85585 A44 2.29328 0.00045 0.00000 0.00390 -0.00187 2.29141 A45 2.13888 -0.00103 0.00000 -0.00664 -0.01229 2.12659 A46 1.93462 -0.00135 0.00000 -0.00508 -0.00387 1.93076 A47 1.85263 0.00053 0.00000 0.00749 0.00664 1.85927 A48 2.28540 0.00069 0.00000 0.00275 0.00316 2.28856 A49 2.14514 -0.00122 0.00000 -0.01029 -0.00988 2.13526 D1 0.01489 -0.00006 0.00000 -0.00901 -0.00905 0.00583 D2 -2.96086 0.00121 0.00000 0.03702 0.03714 -2.92372 D3 2.97036 -0.00118 0.00000 -0.03666 -0.03686 2.93349 D4 -0.00539 0.00009 0.00000 0.00937 0.00933 0.00394 D5 -0.52228 0.00073 0.00000 -0.02785 -0.02781 -0.55009 D6 1.16346 0.00007 0.00000 -0.01392 -0.01411 1.14935 D7 2.99551 -0.00104 0.00000 -0.00973 -0.00975 2.98576 D8 2.80643 0.00192 0.00000 -0.00135 -0.00134 2.80509 D9 -1.79102 0.00127 0.00000 0.01258 0.01236 -1.77865 D10 0.04103 0.00015 0.00000 0.01678 0.01673 0.05776 D11 0.50824 -0.00069 0.00000 0.03268 0.03269 0.54093 D12 -1.14122 -0.00084 0.00000 -0.00603 -0.00608 -1.14730 D13 -3.00225 0.00116 0.00000 0.03035 0.03038 -2.97188 D14 -2.80001 -0.00202 0.00000 -0.01282 -0.01276 -2.81277 D15 1.83372 -0.00218 0.00000 -0.05153 -0.05153 1.78219 D16 -0.02731 -0.00018 0.00000 -0.01515 -0.01507 -0.04239 D17 -0.49155 0.00038 0.00000 -0.01753 -0.01754 -0.50909 D18 1.57813 0.00104 0.00000 -0.00937 -0.00936 1.56877 D19 -2.68476 0.00062 0.00000 -0.01170 -0.01171 -2.69647 D20 1.19308 0.00047 0.00000 0.00685 0.00681 1.19989 D21 -3.02042 0.00113 0.00000 0.01502 0.01499 -3.00543 D22 -1.00013 0.00072 0.00000 0.01269 0.01264 -0.98749 D23 3.00950 -0.00135 0.00000 -0.01584 -0.01581 2.99369 D24 -1.20401 -0.00069 0.00000 -0.00768 -0.00763 -1.21163 D25 0.81629 -0.00111 0.00000 -0.01001 -0.00998 0.80631 D26 0.97759 0.00103 0.00000 0.01398 0.01432 0.99191 D27 -0.95516 0.00113 0.00000 0.01962 0.01930 -0.93587 D28 -3.05293 0.00065 0.00000 0.01012 0.01023 -3.04270 D29 -1.13178 -0.00001 0.00000 0.01138 0.01137 -1.12042 D30 -3.06454 0.00008 0.00000 0.01702 0.01635 -3.04819 D31 1.12088 -0.00039 0.00000 0.00752 0.00728 1.12816 D32 3.09709 0.00027 0.00000 0.00956 0.00996 3.10705 D33 1.16434 0.00036 0.00000 0.01520 0.01494 1.17928 D34 -0.93343 -0.00011 0.00000 0.00570 0.00587 -0.92755 D35 0.01578 -0.00009 0.00000 -0.01667 -0.01661 -0.00083 D36 2.06626 0.00038 0.00000 0.00442 0.00444 2.07070 D37 -2.17557 0.00024 0.00000 0.00418 0.00426 -2.17131 D38 -2.03545 -0.00036 0.00000 -0.02360 -0.02358 -2.05903 D39 0.01503 0.00012 0.00000 -0.00251 -0.00253 0.01250 D40 2.05638 -0.00003 0.00000 -0.00275 -0.00271 2.05367 D41 2.20744 -0.00028 0.00000 -0.02642 -0.02641 2.18103 D42 -2.02527 0.00019 0.00000 -0.00533 -0.00535 -2.03062 D43 0.01608 0.00005 0.00000 -0.00557 -0.00553 0.01055 D44 0.47452 -0.00041 0.00000 0.03920 0.03919 0.51371 D45 -1.25888 0.00066 0.00000 0.04494 0.04509 -1.21379 D46 -3.03279 0.00118 0.00000 0.02088 0.02091 -3.01188 D47 -1.59606 -0.00111 0.00000 0.02165 0.02162 -1.57444 D48 2.95372 -0.00004 0.00000 0.02739 0.02752 2.98124 D49 1.17981 0.00048 0.00000 0.00333 0.00334 1.18315 D50 2.66588 -0.00075 0.00000 0.02228 0.02225 2.68812 D51 0.93247 0.00032 0.00000 0.02801 0.02814 0.96061 D52 -0.84144 0.00084 0.00000 0.00396 0.00397 -0.83748 D53 -0.97928 -0.00098 0.00000 0.00459 0.00444 -0.97484 D54 0.95315 -0.00100 0.00000 0.00318 0.00306 0.95621 D55 3.05416 -0.00087 0.00000 0.00265 0.00269 3.05685 D56 1.13809 -0.00025 0.00000 0.00109 0.00080 1.13889 D57 3.07052 -0.00027 0.00000 -0.00032 -0.00058 3.06994 D58 -1.11165 -0.00014 0.00000 -0.00085 -0.00095 -1.11260 D59 -3.09833 -0.00019 0.00000 0.00813 0.00809 -3.09024 D60 -1.16590 -0.00021 0.00000 0.00672 0.00671 -1.15919 D61 0.93511 -0.00008 0.00000 0.00619 0.00634 0.94145 D62 -0.00127 0.00021 0.00000 -0.00854 -0.00893 -0.01019 D63 1.74694 -0.00056 0.00000 -0.01195 -0.01210 1.73484 D64 -1.83351 0.00271 0.00000 0.02219 0.02202 -1.81148 D65 -1.75483 0.00041 0.00000 -0.02006 -0.02020 -1.77503 D66 -0.00662 -0.00036 0.00000 -0.02347 -0.02338 -0.03000 D67 2.69612 0.00291 0.00000 0.01067 0.01074 2.70686 D68 1.84822 -0.00253 0.00000 -0.02866 -0.02880 1.81941 D69 -2.68676 -0.00331 0.00000 -0.03207 -0.03198 -2.71874 D70 0.01598 -0.00004 0.00000 0.00207 0.00214 0.01812 D71 -1.89603 0.00044 0.00000 0.01869 0.01883 -1.87720 D72 1.23849 0.00009 0.00000 0.01093 0.01086 1.24936 D73 0.02224 0.00062 0.00000 0.04444 0.04458 0.06682 D74 -3.12642 0.00027 0.00000 0.03668 0.03661 -3.08981 D75 2.73438 0.00351 0.00000 0.05451 0.05465 2.78904 D76 -0.41428 0.00316 0.00000 0.04675 0.04668 -0.36759 D77 1.90220 -0.00033 0.00000 -0.01571 -0.01561 1.88659 D78 -1.20885 -0.00125 0.00000 -0.19449 -0.19439 -1.40324 D79 -0.01130 -0.00002 0.00000 -0.00575 -0.00588 -0.01717 D80 -3.12235 -0.00094 0.00000 -0.18453 -0.18465 2.97618 D81 -2.74755 -0.00298 0.00000 -0.03622 -0.03634 -2.78390 D82 0.42457 -0.00390 0.00000 -0.21500 -0.21512 0.20945 D83 0.02610 0.00041 0.00000 0.03505 0.03520 0.06130 D84 3.14052 0.00126 0.00000 0.19435 0.19339 -2.94928 D85 -0.02997 -0.00062 0.00000 -0.04880 -0.04915 -0.07912 D86 3.11798 -0.00031 0.00000 -0.04187 -0.04210 3.07588 Item Value Threshold Converged? Maximum Force 0.006010 0.000450 NO RMS Force 0.001276 0.000300 NO Maximum Displacement 0.150006 0.001800 NO RMS Displacement 0.041921 0.001200 NO Predicted change in Energy=-9.127856D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.376535 -1.716695 -2.685564 2 6 0 -4.331199 -0.325675 -2.713978 3 6 0 -4.803165 0.344865 -3.802684 4 6 0 -5.944878 -0.225101 -4.622703 5 6 0 -5.994877 -1.784481 -4.594829 6 6 0 -4.887540 -2.395002 -3.752588 7 6 0 -3.294544 -1.803964 -5.192177 8 6 0 -3.219663 -0.441437 -5.232164 9 6 0 -2.089476 -0.011088 -4.374420 10 8 0 -1.543722 -1.174837 -3.831382 11 6 0 -2.185540 -2.299382 -4.337895 12 1 0 -3.838769 -2.250885 -1.927222 13 1 0 -3.754883 0.199507 -1.978023 14 1 0 -4.625770 1.399944 -3.891315 15 1 0 -6.861503 0.156836 -4.184535 16 1 0 -5.906852 0.146442 -5.637450 17 1 0 -6.938155 -2.095659 -4.156401 18 1 0 -5.970974 -2.187082 -5.597093 19 1 0 -4.789676 -3.463784 -3.790527 20 1 0 -3.725682 -2.437365 -5.933544 21 1 0 -3.592736 0.197367 -6.000097 22 8 0 -1.571386 1.051929 -4.231852 23 8 0 -1.841852 -3.406730 -4.064266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392048 0.000000 3 C 2.383275 1.362959 0.000000 4 C 2.904662 2.501462 1.516839 0.000000 5 C 2.503781 2.904056 2.565499 1.560431 0.000000 6 C 1.363733 2.381248 2.741623 2.565841 1.519309 7 C 2.731563 3.066181 2.970538 3.137098 2.765683 8 C 3.074054 2.755027 2.273579 2.800900 3.148297 9 C 3.315414 2.807375 2.796014 3.869311 4.294840 10 O 3.103440 3.120848 3.596427 4.571473 4.557115 11 C 2.805384 3.337136 3.759049 4.303066 3.852555 12 H 1.072210 2.137265 3.344448 3.975565 3.461569 13 H 2.135157 1.072188 2.109363 3.459871 3.975105 14 H 3.351028 2.109658 1.073553 2.217148 3.536940 15 H 3.454287 2.966108 2.101885 1.085388 2.165201 16 H 3.811401 3.354440 2.150316 1.081296 2.196195 17 H 2.978066 3.465495 3.261818 2.168646 1.085737 18 H 3.352686 3.803427 3.315786 2.190773 1.080367 19 H 2.108068 3.349162 3.808692 3.537807 2.217987 20 H 3.390037 3.897626 3.666378 3.396652 2.714343 21 H 3.906931 3.408443 2.513070 2.758309 3.416545 22 O 4.233810 3.437776 3.335944 4.572856 5.267281 23 O 3.343899 4.184857 4.786676 5.222015 4.490079 6 7 8 9 10 6 C 0.000000 7 C 2.226966 0.000000 8 C 2.964351 1.365169 0.000000 9 C 3.728120 2.309831 1.482649 0.000000 10 O 3.560355 2.304982 2.304093 1.395367 0.000000 11 C 2.766320 1.484967 2.306749 2.290601 1.390356 12 H 2.110131 3.340038 3.818382 3.750399 3.170323 13 H 3.341178 3.815311 3.359569 2.925859 3.195777 14 H 3.806492 3.705325 2.676882 2.942310 4.016480 15 H 3.254994 4.193242 3.836464 4.778754 5.493347 16 H 3.324250 3.290365 2.780439 4.023980 4.903525 17 H 2.111326 3.799187 4.209621 5.282297 5.482104 18 H 2.149246 2.733864 3.278744 4.614748 4.872672 19 H 1.073923 2.637243 3.698357 4.421891 3.972049 20 H 2.471492 1.066162 2.175251 3.315849 3.282379 21 H 3.667178 2.178756 1.066290 2.223976 3.284011 22 O 4.807069 3.470969 2.438767 1.191113 2.262660 23 O 3.224430 2.439541 3.472077 3.418756 2.263728 11 12 13 14 15 11 C 0.000000 12 H 2.923501 0.000000 13 H 3.778396 2.452353 0.000000 14 H 4.454118 4.219666 2.420781 0.000000 15 H 5.284047 4.475433 3.810723 2.574839 0.000000 16 H 4.638864 4.877493 4.245609 2.502284 1.738513 17 H 4.760440 3.820933 4.488468 4.199600 2.253975 18 H 3.990952 4.244800 4.868731 4.193568 2.877901 19 H 2.904646 2.418110 4.216120 4.867533 4.190059 20 H 2.221975 4.012253 4.753955 4.439121 4.429704 21 H 3.313136 4.758443 4.025342 2.638241 3.739351 22 O 3.408771 4.621788 3.251773 3.092951 5.365517 23 O 1.191308 3.144935 4.584435 5.557358 6.157139 16 17 18 19 20 16 H 0.000000 17 H 2.878213 0.000000 18 H 2.334754 1.737640 0.000000 19 H 4.206297 2.573245 2.507811 0.000000 20 H 3.394293 3.687137 2.284113 2.603487 0.000000 21 H 2.342913 4.455224 3.391758 4.440596 2.638923 22 O 4.646706 6.222156 5.631292 5.562718 4.439811 23 O 5.623537 5.263051 4.570202 2.961057 2.825365 21 22 23 21 H 0.000000 22 O 2.818302 0.000000 23 O 4.450006 4.469998 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.799186 -0.696889 1.407978 2 6 0 -0.798822 0.695068 1.423847 3 6 0 -1.275298 1.384387 0.348921 4 6 0 -2.384816 0.804413 -0.507468 5 6 0 -2.384337 -0.755866 -0.529220 6 6 0 -1.271003 -1.356982 0.311879 7 6 0 0.324222 -0.669601 -1.081729 8 6 0 0.355223 0.695210 -1.077823 9 6 0 1.457186 1.134140 -0.188293 10 8 0 2.032045 -0.028160 0.327113 11 6 0 1.435278 -1.156062 -0.224968 12 1 0 -0.256225 -1.237378 2.158111 13 1 0 -0.251552 1.214819 2.185386 14 1 0 -1.131057 2.446905 0.296308 15 1 0 -3.320168 1.142584 -0.072929 16 1 0 -2.343036 1.209069 -1.509320 17 1 0 -3.323714 -1.110966 -0.116546 18 1 0 -2.331607 -1.125414 -1.543048 19 1 0 -1.137736 -2.420322 0.242168 20 1 0 -0.074349 -1.292625 -1.849637 21 1 0 -0.026416 1.345800 -1.831520 22 8 0 1.938017 2.208178 -0.003918 23 8 0 1.810585 -2.259941 0.019590 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2433508 0.8925709 0.6696466 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.7210336964 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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. NBasis= 137 RedAO= T EigKep= 2.90D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\new\Files\endo_opt+freq_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999765 -0.006891 -0.010007 0.017974 Ang= -2.49 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+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. Keep R1 ints in memory in canonical form, NReq=46075041. 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) = -605.608281332 A.U. after 16 cycles NFock= 16 Conv=0.33D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003190519 -0.006775467 0.005405592 2 6 -0.001188701 0.007849445 0.005290104 3 6 -0.001470734 -0.002398653 -0.001124613 4 6 -0.000944935 0.000274054 0.000707306 5 6 -0.000118559 0.000158485 0.000275387 6 6 -0.004077928 0.001942327 -0.000826688 7 6 0.008009795 0.000864394 -0.004859449 8 6 -0.000825544 -0.000611778 0.001986452 9 6 0.014712915 -0.003424284 -0.019694579 10 8 -0.007461077 0.000990161 0.005611831 11 6 -0.000643848 -0.001783842 0.000145974 12 1 0.001127586 0.000714734 -0.000158585 13 1 0.000915492 -0.000405816 0.000198205 14 1 0.000648729 0.000072578 -0.000549136 15 1 -0.000070508 0.000363637 -0.000206445 16 1 -0.000156396 -0.000171162 -0.000258927 17 1 0.000685744 0.000008495 0.000264009 18 1 -0.000511704 -0.000550773 -0.000834616 19 1 0.001288995 0.000162941 -0.001101234 20 1 -0.000774650 -0.000202942 0.001639453 21 1 -0.001056689 0.000644587 0.002524621 22 8 -0.005656691 0.003774570 0.006620827 23 8 0.000759227 -0.001495690 -0.001055488 ------------------------------------------------------------------- Cartesian Forces: Max 0.019694579 RMS 0.004034890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005436791 RMS 0.001447629 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05347 0.00079 0.00427 0.00794 0.00953 Eigenvalues --- 0.01537 0.01738 0.01986 0.02187 0.02249 Eigenvalues --- 0.02854 0.02938 0.03450 0.03527 0.03629 Eigenvalues --- 0.04020 0.04339 0.04884 0.05170 0.06289 Eigenvalues --- 0.07196 0.07298 0.07486 0.07707 0.08311 Eigenvalues --- 0.08414 0.08847 0.09573 0.10513 0.10971 Eigenvalues --- 0.11320 0.12640 0.12988 0.14559 0.15594 Eigenvalues --- 0.15771 0.20248 0.22115 0.23937 0.24689 Eigenvalues --- 0.24727 0.25052 0.25770 0.28443 0.28975 Eigenvalues --- 0.32015 0.35509 0.35516 0.35777 0.35783 Eigenvalues --- 0.35805 0.35806 0.36024 0.36033 0.37106 Eigenvalues --- 0.37111 0.38808 0.39406 0.42730 0.45223 Eigenvalues --- 0.47001 1.10359 1.104111000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R15 R7 D82 R1 D67 1 0.55810 0.55758 -0.18949 0.16152 0.15515 D69 D76 D75 D81 D14 1 -0.15189 0.14717 0.14364 -0.14286 -0.12491 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.17908 0.16152 0.00521 -0.05347 2 R2 0.14046 -0.08595 0.00285 0.00079 3 R3 0.00022 0.00230 0.00014 0.00427 4 R4 0.13233 -0.08770 0.00060 0.00794 5 R5 0.00021 0.00131 -0.00056 0.00953 6 R6 -0.03459 -0.00096 -0.00193 0.01537 7 R7 -0.65930 0.55758 0.00028 0.01738 8 R8 -0.00109 -0.00003 0.00101 0.01986 9 R9 0.00318 0.00405 -0.00081 0.02187 10 R10 0.00067 0.00049 0.00623 0.02249 11 R11 -0.00049 0.00190 0.00011 0.02854 12 R12 -0.02461 0.00176 0.00135 0.02938 13 R13 0.00073 0.00083 0.00093 0.03450 14 R14 -0.00065 0.00222 -0.00045 0.03527 15 R15 -0.54043 0.55810 -0.00027 0.03629 16 R16 -0.00103 -0.00117 0.00472 0.04020 17 R17 0.14738 -0.11415 0.00105 0.04339 18 R18 -0.03449 -0.00254 0.00027 0.04884 19 R19 -0.00276 -0.00683 0.00176 0.05170 20 R20 -0.03109 0.00225 0.00886 0.06289 21 R21 -0.00274 -0.00767 0.00144 0.07196 22 R22 0.00573 -0.00365 -0.00028 0.07298 23 R23 0.00031 -0.00298 0.00270 0.07486 24 R24 0.00273 -0.00359 0.00052 0.07707 25 R25 0.00034 -0.00210 -0.00101 0.08311 26 A1 0.03584 0.00426 0.00023 0.08414 27 A2 -0.01007 -0.01843 0.00061 0.08847 28 A3 -0.02903 0.01007 0.00313 0.09573 29 A4 0.02816 0.00048 -0.00059 0.10513 30 A5 -0.00737 -0.01440 0.00513 0.10971 31 A6 -0.02373 0.01047 0.00120 0.11320 32 A7 -0.02508 0.02951 -0.00029 0.12640 33 A8 -0.03580 -0.03084 -0.00173 0.12988 34 A9 0.02617 -0.00153 0.00094 0.14559 35 A10 0.00111 -0.04382 -0.00010 0.15594 36 A11 0.01935 0.00439 0.00132 0.15771 37 A12 -0.02319 -0.01368 -0.00065 0.20248 38 A13 0.01739 0.01592 0.00013 0.22115 39 A14 0.00437 -0.00840 -0.00382 0.23937 40 A15 -0.01844 0.00759 0.00021 0.24689 41 A16 -0.00325 -0.01024 0.00194 0.24727 42 A17 0.00152 -0.00086 0.00142 0.25052 43 A18 -0.00223 -0.00610 0.00018 0.25770 44 A19 0.02766 0.01506 0.00100 0.28443 45 A20 -0.00709 -0.01311 -0.00181 0.28975 46 A21 -0.00113 0.00293 0.00402 0.32015 47 A22 0.00520 -0.00729 0.00013 0.35509 48 A23 -0.02503 0.00699 0.00091 0.35516 49 A24 -0.00066 -0.00662 -0.00003 0.35777 50 A25 -0.04058 0.02472 -0.00135 0.35783 51 A26 -0.09042 -0.02201 -0.00061 0.35805 52 A27 0.03574 0.00207 0.00042 0.35806 53 A28 -0.04471 -0.03888 0.00015 0.36024 54 A29 0.02537 0.00913 -0.00024 0.36033 55 A30 0.08134 -0.03219 -0.00018 0.37106 56 A31 0.09443 -0.02759 0.00036 0.37111 57 A32 -0.04136 -0.06525 0.00149 0.38808 58 A33 -0.09752 -0.05028 -0.00036 0.39406 59 A34 -0.01718 0.02045 0.00388 0.42730 60 A35 0.03247 0.02522 -0.00013 0.45223 61 A36 0.00666 0.01900 0.00499 0.47001 62 A37 -0.01461 -0.00739 -0.00018 1.10359 63 A38 0.00080 -0.06709 0.00227 1.10411 64 A39 -0.03108 -0.06141 0.000001000.00000 65 A40 -0.02916 0.01328 0.000001000.00000 66 A41 0.01505 0.01791 0.000001000.00000 67 A42 0.03515 0.02457 0.000001000.00000 68 A43 0.02623 -0.00958 0.000001000.00000 69 A44 -0.02636 0.00036 0.000001000.00000 70 A45 -0.00222 0.00329 0.000001000.00000 71 A46 -0.00218 -0.01236 0.000001000.00000 72 A47 0.02133 -0.01179 0.000001000.00000 73 A48 -0.02372 0.00562 0.000001000.00000 74 A49 0.00240 0.00622 0.000001000.00000 75 D1 0.00447 0.00955 0.000001000.00000 76 D2 0.02312 0.02672 0.000001000.00000 77 D3 -0.01636 -0.01096 0.000001000.00000 78 D4 0.00229 0.00621 0.000001000.00000 79 D5 0.05150 0.09083 0.000001000.00000 80 D6 -0.06331 0.03634 0.000001000.00000 81 D7 -0.01337 -0.01436 0.000001000.00000 82 D8 0.06997 0.11483 0.000001000.00000 83 D9 -0.04484 0.06034 0.000001000.00000 84 D10 0.00510 0.00963 0.000001000.00000 85 D11 -0.05228 -0.10469 0.000001000.00000 86 D12 -0.02792 -0.03948 0.000001000.00000 87 D13 0.01476 -0.00430 0.000001000.00000 88 D14 -0.06894 -0.12491 0.000001000.00000 89 D15 -0.04458 -0.05969 0.000001000.00000 90 D16 -0.00190 -0.02451 0.000001000.00000 91 D17 0.05285 0.09012 0.000001000.00000 92 D18 0.06170 0.08124 0.000001000.00000 93 D19 0.05209 0.07319 0.000001000.00000 94 D20 0.00825 0.03172 0.000001000.00000 95 D21 0.01710 0.02284 0.000001000.00000 96 D22 0.00749 0.01479 0.000001000.00000 97 D23 -0.01413 -0.00615 0.000001000.00000 98 D24 -0.00528 -0.01503 0.000001000.00000 99 D25 -0.01489 -0.02307 0.000001000.00000 100 D26 -0.01026 0.01853 0.000001000.00000 101 D27 0.02307 0.02905 0.000001000.00000 102 D28 -0.00976 0.01207 0.000001000.00000 103 D29 0.01918 -0.00156 0.000001000.00000 104 D30 0.05251 0.00897 0.000001000.00000 105 D31 0.01968 -0.00801 0.000001000.00000 106 D32 0.00263 0.00599 0.000001000.00000 107 D33 0.03596 0.01652 0.000001000.00000 108 D34 0.00312 -0.00046 0.000001000.00000 109 D35 -0.00320 -0.00155 0.000001000.00000 110 D36 0.01565 -0.01008 0.000001000.00000 111 D37 0.00996 -0.02429 0.000001000.00000 112 D38 -0.01698 0.00600 0.000001000.00000 113 D39 0.00187 -0.00253 0.000001000.00000 114 D40 -0.00382 -0.01673 0.000001000.00000 115 D41 -0.01316 0.02012 0.000001000.00000 116 D42 0.00569 0.01159 0.000001000.00000 117 D43 0.00000 -0.00261 0.000001000.00000 118 D44 -0.05290 -0.08485 0.000001000.00000 119 D45 0.08598 -0.03931 0.000001000.00000 120 D46 0.01307 0.01595 0.000001000.00000 121 D47 -0.06399 -0.07277 0.000001000.00000 122 D48 0.07489 -0.02723 0.000001000.00000 123 D49 0.00198 0.02803 0.000001000.00000 124 D50 -0.05308 -0.06445 0.000001000.00000 125 D51 0.08580 -0.01892 0.000001000.00000 126 D52 0.01289 0.03634 0.000001000.00000 127 D53 0.03084 -0.01186 0.000001000.00000 128 D54 0.01571 -0.02119 0.000001000.00000 129 D55 0.01198 -0.00952 0.000001000.00000 130 D56 -0.02914 0.00419 0.000001000.00000 131 D57 -0.04427 -0.00513 0.000001000.00000 132 D58 -0.04801 0.00653 0.000001000.00000 133 D59 -0.00060 -0.00050 0.000001000.00000 134 D60 -0.01572 -0.00983 0.000001000.00000 135 D61 -0.01946 0.00184 0.000001000.00000 136 D62 -0.00398 -0.00093 0.000001000.00000 137 D63 -0.01941 -0.07376 0.000001000.00000 138 D64 0.04267 0.07891 0.000001000.00000 139 D65 0.01221 0.07530 0.000001000.00000 140 D66 -0.00322 0.00248 0.000001000.00000 141 D67 0.05886 0.15515 0.000001000.00000 142 D68 -0.03795 -0.07906 0.000001000.00000 143 D69 -0.05337 -0.15189 0.000001000.00000 144 D70 0.00870 0.00079 0.000001000.00000 145 D71 -0.07295 0.04881 0.000001000.00000 146 D72 -0.07198 0.05234 0.000001000.00000 147 D73 0.00906 -0.00118 0.000001000.00000 148 D74 0.01002 0.00236 0.000001000.00000 149 D75 0.06399 0.14364 0.000001000.00000 150 D76 0.06496 0.14717 0.000001000.00000 151 D77 -0.02428 -0.03359 0.000001000.00000 152 D78 -0.04186 -0.08022 0.000001000.00000 153 D79 -0.00354 -0.00307 0.000001000.00000 154 D80 -0.02113 -0.04971 0.000001000.00000 155 D81 -0.05681 -0.14286 0.000001000.00000 156 D82 -0.07439 -0.18949 0.000001000.00000 157 D83 0.00936 0.00168 0.000001000.00000 158 D84 0.02775 0.04306 0.000001000.00000 159 D85 -0.01231 0.00072 0.000001000.00000 160 D86 -0.01287 -0.00244 0.000001000.00000 RFO step: Lambda0=5.030104117D-04 Lambda=-5.52916712D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03226086 RMS(Int)= 0.00353360 Iteration 2 RMS(Cart)= 0.00262054 RMS(Int)= 0.00144090 Iteration 3 RMS(Cart)= 0.00002444 RMS(Int)= 0.00144067 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00144067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63059 0.00504 0.00000 -0.00264 -0.00293 2.62765 R2 2.57708 0.00332 0.00000 0.01994 0.01972 2.59680 R3 2.02618 0.00010 0.00000 0.00001 0.00001 2.02619 R4 2.57562 0.00262 0.00000 0.01910 0.01904 2.59466 R5 2.02614 0.00043 0.00000 0.00065 0.00065 2.02679 R6 2.86641 0.00046 0.00000 0.00228 0.00270 2.86911 R7 4.29644 0.00445 0.00000 -0.10823 -0.10823 4.18822 R8 2.02872 0.00022 0.00000 0.00117 0.00117 2.02989 R9 2.94879 -0.00060 0.00000 -0.00599 -0.00530 2.94348 R10 2.05109 0.00010 0.00000 -0.00047 -0.00047 2.05062 R11 2.04335 0.00018 0.00000 -0.00003 -0.00003 2.04333 R12 2.87108 -0.00038 0.00000 0.00127 0.00138 2.87246 R13 2.05175 -0.00049 0.00000 -0.00103 -0.00103 2.05071 R14 2.04160 0.00097 0.00000 0.00088 0.00088 2.04248 R15 4.20836 0.00544 0.00000 -0.07263 -0.07288 4.13548 R16 2.02942 -0.00001 0.00000 0.00057 0.00057 2.02999 R17 2.57980 0.00058 0.00000 0.01857 0.01803 2.59783 R18 2.80618 -0.00109 0.00000 -0.00267 -0.00352 2.80266 R19 2.01475 -0.00071 0.00000 -0.00022 -0.00022 2.01454 R20 2.80180 -0.00212 0.00000 -0.01005 -0.00929 2.79251 R21 2.01500 -0.00106 0.00000 -0.00094 -0.00094 2.01406 R22 2.63686 0.00053 0.00000 0.00057 0.00115 2.63801 R23 2.25088 0.00170 0.00000 0.00200 0.00200 2.25287 R24 2.62739 0.00085 0.00000 0.00190 0.00155 2.62894 R25 2.25125 0.00137 0.00000 0.00149 0.00149 2.25273 A1 2.08662 -0.00114 0.00000 -0.01147 -0.01154 2.07509 A2 2.08972 -0.00037 0.00000 0.00177 0.00155 2.09127 A3 2.08693 0.00129 0.00000 0.00310 0.00284 2.08976 A4 2.09052 -0.00203 0.00000 -0.01541 -0.01545 2.07507 A5 2.08628 0.00030 0.00000 0.00216 0.00169 2.08797 A6 2.08683 0.00156 0.00000 0.00447 0.00398 2.09081 A7 2.10320 0.00086 0.00000 0.00003 -0.00079 2.10241 A8 1.66182 0.00262 0.00000 0.03356 0.03407 1.69589 A9 2.08545 -0.00087 0.00000 -0.00075 -0.00076 2.08469 A10 1.62520 -0.00112 0.00000 0.01700 0.01662 1.64183 A11 2.03648 -0.00025 0.00000 -0.00781 -0.00734 2.02915 A12 1.74457 -0.00079 0.00000 -0.02773 -0.02793 1.71663 A13 1.97139 0.00030 0.00000 -0.00732 -0.00765 1.96374 A14 1.86000 -0.00028 0.00000 0.00095 0.00111 1.86111 A15 1.93024 0.00023 0.00000 0.00157 0.00162 1.93186 A16 1.89376 0.00057 0.00000 0.00371 0.00361 1.89738 A17 1.94042 -0.00074 0.00000 0.00291 0.00318 1.94360 A18 1.86256 -0.00006 0.00000 -0.00153 -0.00159 1.86097 A19 1.96939 0.00025 0.00000 -0.00742 -0.00808 1.96131 A20 1.89807 0.00039 0.00000 0.00391 0.00400 1.90207 A21 1.93384 -0.00032 0.00000 0.00238 0.00266 1.93649 A22 1.86940 -0.00046 0.00000 0.00609 0.00624 1.87564 A23 1.92667 0.00013 0.00000 -0.00280 -0.00256 1.92411 A24 1.86192 -0.00001 0.00000 -0.00158 -0.00168 1.86025 A25 2.10247 0.00054 0.00000 -0.00640 -0.00733 2.09514 A26 1.67674 0.00234 0.00000 0.01965 0.02021 1.69695 A27 2.08117 -0.00065 0.00000 -0.00381 -0.00401 2.07716 A28 1.62718 -0.00077 0.00000 0.02471 0.02446 1.65164 A29 2.03393 -0.00007 0.00000 -0.00233 -0.00185 2.03208 A30 1.74783 -0.00114 0.00000 -0.01207 -0.01221 1.73562 A31 1.89975 -0.00092 0.00000 0.00115 0.00098 1.90074 A32 1.64465 -0.00028 0.00000 -0.00584 -0.00480 1.63985 A33 1.57336 -0.00036 0.00000 -0.01476 -0.01506 1.55830 A34 1.88479 0.00111 0.00000 -0.00017 -0.00244 1.88235 A35 2.20776 -0.00007 0.00000 0.00718 0.00799 2.21575 A36 2.09882 -0.00036 0.00000 0.00213 0.00326 2.10209 A37 1.86351 0.00024 0.00000 -0.00272 -0.00280 1.86071 A38 1.63764 0.00101 0.00000 0.02194 0.02266 1.66029 A39 1.57273 -0.00118 0.00000 -0.02241 -0.02262 1.55011 A40 1.89079 0.00035 0.00000 -0.00565 -0.00717 1.88362 A41 2.21409 0.00059 0.00000 0.01312 0.01355 2.22764 A42 2.10535 -0.00094 0.00000 -0.00495 -0.00390 2.10146 A43 1.85585 -0.00108 0.00000 0.00013 -0.01083 1.84502 A44 2.29141 -0.00004 0.00000 0.01270 0.00658 2.29800 A45 2.12659 0.00207 0.00000 0.01663 0.01053 2.13712 A46 1.93076 0.00149 0.00000 -0.00292 -0.00961 1.92114 A47 1.85927 -0.00206 0.00000 -0.00828 -0.01564 1.84363 A48 2.28856 0.00035 0.00000 0.00359 0.00463 2.29319 A49 2.13526 0.00170 0.00000 0.00327 0.00433 2.13959 D1 0.00583 0.00016 0.00000 -0.00970 -0.00965 -0.00381 D2 -2.92372 0.00089 0.00000 0.03672 0.03660 -2.88712 D3 2.93349 -0.00086 0.00000 -0.04432 -0.04414 2.88935 D4 0.00394 -0.00012 0.00000 0.00211 0.00211 0.00604 D5 -0.55009 -0.00126 0.00000 -0.05172 -0.05145 -0.60154 D6 1.14935 -0.00065 0.00000 -0.01194 -0.01191 1.13744 D7 2.98576 -0.00073 0.00000 -0.01517 -0.01507 2.97070 D8 2.80509 -0.00005 0.00000 -0.01701 -0.01682 2.78827 D9 -1.77865 0.00056 0.00000 0.02277 0.02271 -1.75594 D10 0.05776 0.00048 0.00000 0.01955 0.01956 0.07731 D11 0.54093 0.00110 0.00000 0.05216 0.05205 0.59298 D12 -1.14730 0.00069 0.00000 0.01196 0.01189 -1.13541 D13 -2.97188 0.00024 0.00000 0.02429 0.02415 -2.94772 D14 -2.81277 0.00021 0.00000 0.00544 0.00544 -2.80733 D15 1.78219 -0.00020 0.00000 -0.03476 -0.03473 1.74747 D16 -0.04239 -0.00065 0.00000 -0.02243 -0.02246 -0.06485 D17 -0.50909 -0.00186 0.00000 -0.03186 -0.03175 -0.54084 D18 1.56877 -0.00117 0.00000 -0.03089 -0.03099 1.53778 D19 -2.69647 -0.00129 0.00000 -0.03137 -0.03142 -2.72789 D20 1.19989 0.00064 0.00000 0.01761 0.01813 1.21803 D21 -3.00543 0.00133 0.00000 0.01857 0.01889 -2.98654 D22 -0.98749 0.00122 0.00000 0.01809 0.01846 -0.96902 D23 2.99369 -0.00089 0.00000 -0.00614 -0.00600 2.98769 D24 -1.21163 -0.00020 0.00000 -0.00518 -0.00524 -1.21687 D25 0.80631 -0.00031 0.00000 -0.00566 -0.00567 0.80064 D26 0.99191 0.00066 0.00000 0.00171 0.00167 0.99358 D27 -0.93587 -0.00011 0.00000 0.00060 0.00192 -0.93395 D28 -3.04270 0.00089 0.00000 0.00641 0.00696 -3.03574 D29 -1.12042 -0.00037 0.00000 -0.00466 -0.00501 -1.12543 D30 -3.04819 -0.00113 0.00000 -0.00578 -0.00476 -3.05295 D31 1.12816 -0.00014 0.00000 0.00004 0.00028 1.12844 D32 3.10705 0.00026 0.00000 0.00377 0.00327 3.11032 D33 1.17928 -0.00050 0.00000 0.00266 0.00352 1.18279 D34 -0.92755 0.00050 0.00000 0.00847 0.00856 -0.91900 D35 -0.00083 0.00010 0.00000 -0.02683 -0.02674 -0.02757 D36 2.07070 -0.00006 0.00000 -0.02121 -0.02130 2.04940 D37 -2.17131 -0.00002 0.00000 -0.01941 -0.01940 -2.19071 D38 -2.05903 -0.00011 0.00000 -0.02604 -0.02586 -2.08489 D39 0.01250 -0.00027 0.00000 -0.02041 -0.02043 -0.00792 D40 2.05367 -0.00023 0.00000 -0.01862 -0.01852 2.03515 D41 2.18103 0.00004 0.00000 -0.02809 -0.02797 2.15307 D42 -2.03062 -0.00012 0.00000 -0.02247 -0.02253 -2.05315 D43 0.01055 -0.00007 0.00000 -0.02067 -0.02063 -0.01008 D44 0.51371 0.00147 0.00000 0.06925 0.06912 0.58284 D45 -1.21379 -0.00088 0.00000 0.03229 0.03194 -1.18185 D46 -3.01188 0.00082 0.00000 0.03336 0.03322 -2.97866 D47 -1.57444 0.00113 0.00000 0.06480 0.06490 -1.50954 D48 2.98124 -0.00122 0.00000 0.02784 0.02771 3.00895 D49 1.18315 0.00049 0.00000 0.02891 0.02899 1.21214 D50 2.68812 0.00133 0.00000 0.06472 0.06472 2.75285 D51 0.96061 -0.00102 0.00000 0.02775 0.02754 0.98816 D52 -0.83748 0.00068 0.00000 0.02882 0.02882 -0.80866 D53 -0.97484 -0.00084 0.00000 -0.00439 -0.00388 -0.97872 D54 0.95621 0.00006 0.00000 -0.00662 -0.00819 0.94802 D55 3.05685 -0.00035 0.00000 -0.00604 -0.00630 3.05055 D56 1.13889 -0.00011 0.00000 -0.00441 -0.00396 1.13493 D57 3.06994 0.00079 0.00000 -0.00665 -0.00827 3.06167 D58 -1.11260 0.00038 0.00000 -0.00607 -0.00637 -1.11898 D59 -3.09024 -0.00054 0.00000 -0.00299 -0.00226 -3.09250 D60 -1.15919 0.00036 0.00000 -0.00522 -0.00657 -1.16576 D61 0.94145 -0.00004 0.00000 -0.00464 -0.00468 0.93677 D62 -0.01019 0.00045 0.00000 0.00211 0.00199 -0.00820 D63 1.73484 0.00180 0.00000 0.02345 0.02352 1.75836 D64 -1.81148 0.00155 0.00000 0.02807 0.02830 -1.78318 D65 -1.77503 0.00067 0.00000 0.00832 0.00802 -1.76701 D66 -0.03000 0.00202 0.00000 0.02966 0.02955 -0.00045 D67 2.70686 0.00176 0.00000 0.03428 0.03434 2.74120 D68 1.81941 -0.00086 0.00000 -0.01304 -0.01332 1.80609 D69 -2.71874 0.00048 0.00000 0.00830 0.00821 -2.71053 D70 0.01812 0.00023 0.00000 0.01292 0.01299 0.03111 D71 -1.87720 0.00100 0.00000 0.10917 0.10881 -1.76839 D72 1.24936 0.00026 0.00000 -0.00192 -0.00178 1.24757 D73 0.06682 0.00014 0.00000 0.10815 0.10756 0.17438 D74 -3.08981 -0.00059 0.00000 -0.00294 -0.00303 -3.09284 D75 2.78904 0.00162 0.00000 0.12954 0.12884 2.91788 D76 -0.36759 0.00088 0.00000 0.01845 0.01825 -0.34934 D77 1.88659 -0.00285 0.00000 -0.15240 -0.15187 1.73472 D78 -1.40324 0.00485 0.00000 0.08116 0.08099 -1.32225 D79 -0.01717 -0.00355 0.00000 -0.15665 -0.15594 -0.17311 D80 2.97618 0.00415 0.00000 0.07691 0.07692 3.05310 D81 -2.78390 -0.00372 0.00000 -0.16592 -0.16519 -2.94909 D82 0.20945 0.00399 0.00000 0.06763 0.06767 0.27712 D83 0.06130 0.00377 0.00000 0.22992 0.23000 0.29129 D84 -2.94928 -0.00286 0.00000 0.02373 0.02409 -2.92519 D85 -0.07912 -0.00252 0.00000 -0.21256 -0.21197 -0.29108 D86 3.07588 -0.00185 0.00000 -0.11353 -0.11358 2.96231 Item Value Threshold Converged? Maximum Force 0.005437 0.000450 NO RMS Force 0.001448 0.000300 NO Maximum Displacement 0.229024 0.001800 NO RMS Displacement 0.032911 0.001200 NO Predicted change in Energy=-3.316062D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.365819 -1.722604 -2.685820 2 6 0 -4.320892 -0.333061 -2.710901 3 6 0 -4.770931 0.325177 -3.828675 4 6 0 -5.931911 -0.230563 -4.633916 5 6 0 -5.999034 -1.786068 -4.588164 6 6 0 -4.863340 -2.390680 -3.778743 7 6 0 -3.303159 -1.801119 -5.195555 8 6 0 -3.230593 -0.428822 -5.232550 9 6 0 -2.080700 -0.011702 -4.403420 10 8 0 -1.664916 -1.160649 -3.728295 11 6 0 -2.196342 -2.291990 -4.339052 12 1 0 -3.816323 -2.260448 -1.938543 13 1 0 -3.731344 0.191637 -1.984642 14 1 0 -4.578422 1.376528 -3.935678 15 1 0 -6.837577 0.170159 -4.190384 16 1 0 -5.899151 0.132455 -5.651911 17 1 0 -6.929854 -2.085491 -4.117466 18 1 0 -6.010029 -2.201969 -5.585716 19 1 0 -4.754524 -3.458107 -3.830853 20 1 0 -3.744377 -2.439491 -5.926488 21 1 0 -3.622683 0.223746 -5.978429 22 8 0 -1.591096 1.057555 -4.207853 23 8 0 -1.846358 -3.396771 -4.059656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390495 0.000000 3 C 2.379840 1.373037 0.000000 4 C 2.910997 2.510751 1.518267 0.000000 5 C 2.508053 2.907146 2.557814 1.557624 0.000000 6 C 1.374166 2.380825 2.717887 2.557199 1.520039 7 C 2.726569 3.060143 2.922987 3.113265 2.763492 8 C 3.073832 2.748933 2.216308 2.773948 3.149859 9 C 3.331531 2.826013 2.771491 3.864305 4.305327 10 O 2.949139 2.962127 3.444573 4.460095 4.462633 11 C 2.786397 3.316925 3.706556 4.276786 3.844279 12 H 1.072214 2.136807 3.342055 3.982609 3.465509 13 H 2.135071 1.072534 2.121092 3.469784 3.978952 14 H 3.348427 2.118748 1.074173 2.214093 3.527872 15 H 3.457723 2.962398 2.103779 1.085140 2.165226 16 H 3.819692 3.370036 2.152722 1.081281 2.195965 17 H 2.958982 3.443271 3.248948 2.168725 1.085190 18 H 3.367880 3.822376 3.317984 2.190540 1.080835 19 H 2.115222 3.347871 3.783320 3.528199 2.217666 20 H 3.376691 3.887083 3.619119 3.366810 2.702138 21 H 3.896383 3.387369 2.439304 2.710470 3.408699 22 O 4.212476 3.409760 3.285043 4.547906 5.259347 23 O 3.322340 4.162784 4.739132 5.200614 4.485354 6 7 8 9 10 6 C 0.000000 7 C 2.188402 0.000000 8 C 2.937398 1.374712 0.000000 9 C 3.713872 2.307357 1.477735 0.000000 10 O 3.427162 2.290609 2.291222 1.395976 0.000000 11 C 2.727007 1.483103 2.310716 2.284126 1.391176 12 H 2.121211 3.329030 3.814238 3.760966 3.006879 13 H 3.341942 3.803206 3.344343 2.935381 3.023099 14 H 3.781225 3.648427 2.599578 2.895614 3.868952 15 H 3.259594 4.169942 3.802002 4.765116 5.361063 16 H 3.308757 3.268967 2.759003 4.019961 4.827128 17 H 2.116212 3.794214 4.203867 5.281729 5.359697 18 H 2.148409 2.764065 3.315726 4.651314 4.838839 19 H 1.074224 2.591232 3.669290 4.399418 3.851559 20 H 2.422245 1.066047 2.188221 3.313867 3.285064 21 H 3.634980 2.194326 1.065793 2.216710 3.288238 22 O 4.773054 3.475446 2.438702 1.192169 2.270650 23 O 3.192696 2.441032 3.478578 3.410540 2.267810 11 12 13 14 15 11 C 0.000000 12 H 2.896166 0.000000 13 H 3.750718 2.453990 0.000000 14 H 4.392612 4.218641 2.434759 0.000000 15 H 5.255982 4.484039 3.809782 2.573709 0.000000 16 H 4.616528 4.883979 4.260487 2.497498 1.737275 17 H 4.743193 3.804259 4.468189 4.189015 2.258714 18 H 4.013289 4.256481 4.887687 4.192584 2.873808 19 H 2.856990 2.428053 4.216162 4.838976 4.199129 20 H 2.222189 3.992610 4.739320 4.384170 4.403659 21 H 3.324295 4.746514 3.995395 2.532819 3.679065 22 O 3.406315 4.594621 3.205175 3.016611 5.321028 23 O 1.192095 3.109841 4.553628 5.501265 6.136150 16 17 18 19 20 16 H 0.000000 17 H 2.887239 0.000000 18 H 2.337993 1.736491 0.000000 19 H 4.185518 2.588104 2.496742 0.000000 20 H 3.366504 3.680372 2.303415 2.539619 0.000000 21 H 2.301577 4.442199 3.426038 4.410124 2.666522 22 O 4.636858 6.195905 5.661269 5.526356 4.451926 23 O 5.604984 5.250212 4.592664 2.917797 2.829120 21 22 23 21 H 0.000000 22 O 2.820908 0.000000 23 O 4.466001 4.464094 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.767617 -0.699724 1.411795 2 6 0 -0.753820 0.690517 1.434530 3 6 0 -1.216499 1.376556 0.338852 4 6 0 -2.363274 0.823006 -0.487962 5 6 0 -2.395577 -0.734264 -0.495791 6 6 0 -1.248066 -1.340800 0.295317 7 6 0 0.301044 -0.668170 -1.096420 8 6 0 0.342882 0.705867 -1.086114 9 6 0 1.481639 1.119845 -0.240209 10 8 0 1.921872 -0.042044 0.396154 11 6 0 1.417051 -1.163323 -0.254430 12 1 0 -0.207541 -1.250514 2.141582 13 1 0 -0.177494 1.202993 2.179878 14 1 0 -1.047425 2.435003 0.268486 15 1 0 -3.278495 1.187905 -0.033265 16 1 0 -2.336836 1.221436 -1.492812 17 1 0 -3.320292 -1.070417 -0.038036 18 1 0 -2.395450 -1.115779 -1.507052 19 1 0 -1.115244 -2.403106 0.206886 20 1 0 -0.124432 -1.290748 -1.849960 21 1 0 -0.062405 1.374755 -1.810163 22 8 0 1.946787 2.192425 -0.006808 23 8 0 1.791221 -2.268954 -0.012215 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2441172 0.9106244 0.6819887 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 828.4529530802 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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. NBasis= 137 RedAO= T EigKep= 2.85D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\new\Files\endo_opt+freq_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.001818 -0.003989 0.004209 Ang= -0.70 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+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. Keep R1 ints in memory in canonical form, NReq=46075041. 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) = -605.608499138 A.U. after 15 cycles NFock= 15 Conv=0.85D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002449071 0.000442233 0.003269423 2 6 -0.000404599 0.000318420 0.002707860 3 6 0.003570284 -0.001271812 -0.004828631 4 6 -0.001221524 0.001109386 0.002378770 5 6 0.000612830 -0.000825483 -0.000099773 6 6 0.000349936 0.002279823 -0.003021885 7 6 0.001445966 -0.006079355 -0.003631652 8 6 -0.002050055 0.003856592 -0.000180928 9 6 -0.007772498 0.004492520 0.009752276 10 8 0.011181817 0.000508581 -0.008481875 11 6 -0.012183010 -0.002974091 0.011157421 12 1 -0.000125808 0.000735467 0.000142053 13 1 -0.000711339 -0.000413307 0.000203554 14 1 -0.000176107 0.000016061 0.001072390 15 1 -0.000242645 0.000036578 -0.000142720 16 1 0.000393822 -0.000184643 -0.000297910 17 1 0.000757506 -0.000017377 0.000790043 18 1 -0.000140678 -0.000227635 -0.000867290 19 1 0.000689573 0.000266204 -0.000348220 20 1 0.001472790 0.000941590 -0.001054597 21 1 0.001588178 -0.001952677 -0.001563138 22 8 0.001625506 -0.000705274 -0.002571568 23 8 0.003789127 -0.000351801 -0.004383604 ------------------------------------------------------------------- Cartesian Forces: Max 0.012183010 RMS 0.003559073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004982565 RMS 0.001253560 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05574 0.00092 0.00571 0.00929 0.01181 Eigenvalues --- 0.01590 0.01754 0.02000 0.02224 0.02882 Eigenvalues --- 0.02897 0.03387 0.03523 0.03641 0.03674 Eigenvalues --- 0.04354 0.04861 0.05141 0.05232 0.06240 Eigenvalues --- 0.07230 0.07286 0.07468 0.07703 0.08243 Eigenvalues --- 0.08346 0.08756 0.09502 0.10448 0.10731 Eigenvalues --- 0.11202 0.12570 0.12908 0.14298 0.15449 Eigenvalues --- 0.15651 0.20161 0.22122 0.23869 0.24666 Eigenvalues --- 0.24790 0.24972 0.25781 0.28302 0.28891 Eigenvalues --- 0.32134 0.35509 0.35518 0.35777 0.35784 Eigenvalues --- 0.35805 0.35806 0.36024 0.36033 0.37106 Eigenvalues --- 0.37113 0.38492 0.39263 0.42752 0.44925 Eigenvalues --- 0.47078 1.10360 1.104111000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R15 D82 R1 D69 1 0.56648 0.56001 -0.18506 0.16070 -0.15018 D67 D76 D75 D14 D81 1 0.14850 0.12914 0.12795 -0.12399 -0.12222 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.17716 0.16070 -0.00282 -0.05574 2 R2 0.14238 -0.08777 0.00174 0.00092 3 R3 0.00016 0.00247 -0.00019 0.00571 4 R4 0.13516 -0.08921 0.00030 0.00929 5 R5 0.00020 0.00156 -0.00372 0.01181 6 R6 -0.03149 -0.00103 0.00063 0.01590 7 R7 -0.67351 0.56648 -0.00009 0.01754 8 R8 -0.00072 -0.00006 0.00051 0.02000 9 R9 0.00262 0.00457 0.00016 0.02224 10 R10 0.00046 0.00050 -0.00020 0.02882 11 R11 -0.00036 0.00177 0.00107 0.02897 12 R12 -0.02270 0.00232 0.00223 0.03387 13 R13 0.00046 0.00101 -0.00217 0.03523 14 R14 -0.00041 0.00179 -0.00261 0.03641 15 R15 -0.55439 0.56001 -0.00260 0.03674 16 R16 -0.00071 -0.00111 0.00049 0.04354 17 R17 0.15036 -0.11592 0.00279 0.04861 18 R18 -0.03245 -0.00151 0.00660 0.05141 19 R19 -0.00203 -0.00660 -0.00875 0.05232 20 R20 -0.02971 0.00177 0.00201 0.06240 21 R21 -0.00206 -0.00726 -0.00037 0.07230 22 R22 0.00577 -0.00481 -0.00100 0.07286 23 R23 0.00036 -0.00298 -0.00109 0.07468 24 R24 0.00383 -0.00502 0.00057 0.07703 25 R25 0.00035 -0.00225 -0.00052 0.08243 26 A1 0.03218 0.00681 0.00020 0.08346 27 A2 -0.00813 -0.01840 0.00071 0.08756 28 A3 -0.02734 0.00842 0.00113 0.09502 29 A4 0.02511 0.00363 -0.00267 0.10448 30 A5 -0.00605 -0.01467 0.00131 0.10731 31 A6 -0.02234 0.00885 0.00143 0.11202 32 A7 -0.02579 0.03298 -0.00073 0.12570 33 A8 -0.02781 -0.03860 -0.00132 0.12908 34 A9 0.02358 -0.00145 0.00081 0.14298 35 A10 0.00705 -0.04592 0.00022 0.15449 36 A11 0.01798 0.00507 0.00138 0.15651 37 A12 -0.02031 -0.00901 -0.00098 0.20161 38 A13 0.01520 0.01773 -0.00230 0.22122 39 A14 0.00501 -0.00903 -0.00167 0.23869 40 A15 -0.01807 0.00700 0.00076 0.24666 41 A16 -0.00204 -0.01035 -0.00039 0.24790 42 A17 0.00124 -0.00168 0.00011 0.24972 43 A18 -0.00177 -0.00576 -0.00148 0.25781 44 A19 0.02437 0.01769 -0.00056 0.28302 45 A20 -0.00576 -0.01343 0.00073 0.28891 46 A21 -0.00090 0.00175 -0.00153 0.32134 47 A22 0.00632 -0.00781 0.00016 0.35509 48 A23 -0.02456 0.00634 0.00086 0.35518 49 A24 -0.00030 -0.00651 -0.00001 0.35777 50 A25 -0.03973 0.02983 -0.00087 0.35784 51 A26 -0.08156 -0.02805 -0.00032 0.35805 52 A27 0.03209 0.00247 0.00046 0.35806 53 A28 -0.03735 -0.04315 0.00004 0.36024 54 A29 0.02352 0.00958 -0.00042 0.36033 55 A30 0.08166 -0.02824 -0.00004 0.37106 56 A31 0.09149 -0.02538 -0.00064 0.37113 57 A32 -0.03316 -0.06508 0.00019 0.38492 58 A33 -0.08866 -0.04721 -0.00077 0.39263 59 A34 -0.01821 0.02091 0.00021 0.42752 60 A35 0.02862 0.02183 -0.00127 0.44925 61 A36 0.00453 0.01640 0.00534 0.47078 62 A37 -0.01231 -0.00724 0.00058 1.10360 63 A38 0.00853 -0.06915 -0.00001 1.10411 64 A39 -0.02510 -0.05649 0.000001000.00000 65 A40 -0.02997 0.01340 0.000001000.00000 66 A41 0.01149 0.01622 0.000001000.00000 67 A42 0.03300 0.02370 0.000001000.00000 68 A43 0.02461 -0.00651 0.000001000.00000 69 A44 -0.02531 0.00435 0.000001000.00000 70 A45 0.00055 0.00668 0.000001000.00000 71 A46 -0.00321 -0.01087 0.000001000.00000 72 A47 0.01925 -0.00956 0.000001000.00000 73 A48 -0.02303 0.00444 0.000001000.00000 74 A49 0.00304 0.00523 0.000001000.00000 75 D1 0.00349 0.01068 0.000001000.00000 76 D2 0.02095 0.01874 0.000001000.00000 77 D3 -0.01522 -0.00235 0.000001000.00000 78 D4 0.00224 0.00571 0.000001000.00000 79 D5 0.03562 0.09918 0.000001000.00000 80 D6 -0.06696 0.03809 0.000001000.00000 81 D7 -0.01143 -0.01153 0.000001000.00000 82 D8 0.05154 0.11609 0.000001000.00000 83 D9 -0.05104 0.05500 0.000001000.00000 84 D10 0.00449 0.00538 0.000001000.00000 85 D11 -0.03600 -0.11237 0.000001000.00000 86 D12 -0.02153 -0.04166 0.000001000.00000 87 D13 0.01312 -0.00701 0.000001000.00000 88 D14 -0.05102 -0.12399 0.000001000.00000 89 D15 -0.03654 -0.05328 0.000001000.00000 90 D16 -0.00190 -0.01863 0.000001000.00000 91 D17 0.03896 0.09369 0.000001000.00000 92 D18 0.04837 0.08539 0.000001000.00000 93 D19 0.03983 0.07708 0.000001000.00000 94 D20 0.00586 0.02632 0.000001000.00000 95 D21 0.01527 0.01801 0.000001000.00000 96 D22 0.00673 0.00970 0.000001000.00000 97 D23 -0.01031 -0.00675 0.000001000.00000 98 D24 -0.00090 -0.01505 0.000001000.00000 99 D25 -0.00944 -0.02336 0.000001000.00000 100 D26 -0.01065 0.01854 0.000001000.00000 101 D27 0.02078 0.03010 0.000001000.00000 102 D28 -0.01030 0.01348 0.000001000.00000 103 D29 0.01877 -0.00018 0.000001000.00000 104 D30 0.05021 0.01139 0.000001000.00000 105 D31 0.01912 -0.00524 0.000001000.00000 106 D32 0.00213 0.00532 0.000001000.00000 107 D33 0.03356 0.01689 0.000001000.00000 108 D34 0.00248 0.00026 0.000001000.00000 109 D35 -0.00510 0.00369 0.000001000.00000 110 D36 0.01411 -0.00394 0.000001000.00000 111 D37 0.00974 -0.01899 0.000001000.00000 112 D38 -0.01914 0.01090 0.000001000.00000 113 D39 0.00007 0.00327 0.000001000.00000 114 D40 -0.00430 -0.01178 0.000001000.00000 115 D41 -0.01644 0.02526 0.000001000.00000 116 D42 0.00277 0.01763 0.000001000.00000 117 D43 -0.00161 0.00258 0.000001000.00000 118 D44 -0.03685 -0.09656 0.000001000.00000 119 D45 0.08911 -0.04342 0.000001000.00000 120 D46 0.01161 0.00952 0.000001000.00000 121 D47 -0.04847 -0.08543 0.000001000.00000 122 D48 0.07749 -0.03230 0.000001000.00000 123 D49 -0.00002 0.02065 0.000001000.00000 124 D50 -0.03871 -0.07665 0.000001000.00000 125 D51 0.08725 -0.02352 0.000001000.00000 126 D52 0.00975 0.02943 0.000001000.00000 127 D53 0.03100 -0.01294 0.000001000.00000 128 D54 0.01684 -0.02099 0.000001000.00000 129 D55 0.01406 -0.00969 0.000001000.00000 130 D56 -0.03093 0.00426 0.000001000.00000 131 D57 -0.04509 -0.00379 0.000001000.00000 132 D58 -0.04788 0.00750 0.000001000.00000 133 D59 -0.00070 -0.00090 0.000001000.00000 134 D60 -0.01486 -0.00895 0.000001000.00000 135 D61 -0.01764 0.00235 0.000001000.00000 136 D62 -0.00328 -0.00091 0.000001000.00000 137 D63 -0.00960 -0.07579 0.000001000.00000 138 D64 0.03561 0.07371 0.000001000.00000 139 D65 0.00563 0.07388 0.000001000.00000 140 D66 -0.00069 -0.00100 0.000001000.00000 141 D67 0.04452 0.14850 0.000001000.00000 142 D68 -0.02996 -0.07529 0.000001000.00000 143 D69 -0.03628 -0.15018 0.000001000.00000 144 D70 0.00893 -0.00067 0.000001000.00000 145 D71 -0.06813 0.03606 0.000001000.00000 146 D72 -0.07384 0.03725 0.000001000.00000 147 D73 0.01371 -0.01115 0.000001000.00000 148 D74 0.00801 -0.00997 0.000001000.00000 149 D75 0.05415 0.12795 0.000001000.00000 150 D76 0.04844 0.12914 0.000001000.00000 151 D77 -0.02891 -0.01821 0.000001000.00000 152 D78 -0.02760 -0.08105 0.000001000.00000 153 D79 -0.01267 0.01263 0.000001000.00000 154 D80 -0.01135 -0.05021 0.000001000.00000 155 D81 -0.04959 -0.12222 0.000001000.00000 156 D82 -0.04828 -0.18506 0.000001000.00000 157 D83 0.02447 -0.02432 0.000001000.00000 158 D84 0.02159 0.03123 0.000001000.00000 159 D85 -0.02386 0.02427 0.000001000.00000 160 D86 -0.01629 0.02315 0.000001000.00000 RFO step: Lambda0=1.427309564D-04 Lambda=-4.67817316D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03536197 RMS(Int)= 0.00244923 Iteration 2 RMS(Cart)= 0.00169767 RMS(Int)= 0.00136536 Iteration 3 RMS(Cart)= 0.00000504 RMS(Int)= 0.00136535 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00136535 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62765 -0.00041 0.00000 0.01056 0.01064 2.63829 R2 2.59680 0.00252 0.00000 -0.00262 -0.00265 2.59414 R3 2.02619 -0.00033 0.00000 -0.00056 -0.00056 2.02563 R4 2.59466 0.00148 0.00000 -0.00275 -0.00264 2.59203 R5 2.02679 -0.00046 0.00000 -0.00076 -0.00076 2.02604 R6 2.86911 -0.00048 0.00000 -0.00138 -0.00148 2.86763 R7 4.18822 -0.00064 0.00000 0.02452 0.02449 4.21271 R8 2.02989 -0.00012 0.00000 -0.00027 -0.00027 2.02963 R9 2.94348 -0.00024 0.00000 0.00024 0.00009 2.94357 R10 2.05062 0.00016 0.00000 0.00029 0.00029 2.05091 R11 2.04333 0.00023 0.00000 0.00064 0.00064 2.04397 R12 2.87246 -0.00148 0.00000 -0.00292 -0.00294 2.86952 R13 2.05071 -0.00030 0.00000 -0.00073 -0.00073 2.04998 R14 2.04248 0.00089 0.00000 0.00217 0.00217 2.04465 R15 4.13548 0.00017 0.00000 0.04374 0.04381 4.17929 R16 2.02999 -0.00018 0.00000 -0.00049 -0.00049 2.02950 R17 2.59783 0.00366 0.00000 -0.00463 -0.00460 2.59323 R18 2.80266 0.00016 0.00000 -0.00086 0.00084 2.80350 R19 2.01454 -0.00045 0.00000 -0.00130 -0.00130 2.01323 R20 2.79251 0.00106 0.00000 0.00254 0.00082 2.79333 R21 2.01406 -0.00069 0.00000 -0.00197 -0.00197 2.01209 R22 2.63801 0.00108 0.00000 0.00252 0.00154 2.63956 R23 2.25287 -0.00039 0.00000 -0.00048 -0.00048 2.25240 R24 2.62894 0.00286 0.00000 0.00452 0.00556 2.63450 R25 2.25273 0.00041 0.00000 0.00008 0.00008 2.25282 A1 2.07509 -0.00008 0.00000 -0.00568 -0.00591 2.06918 A2 2.09127 -0.00074 0.00000 -0.00341 -0.00332 2.08795 A3 2.08976 0.00072 0.00000 0.00535 0.00536 2.09512 A4 2.07507 -0.00061 0.00000 -0.00417 -0.00422 2.07084 A5 2.08797 -0.00013 0.00000 -0.00191 -0.00192 2.08605 A6 2.09081 0.00073 0.00000 0.00326 0.00327 2.09408 A7 2.10241 -0.00034 0.00000 -0.00164 -0.00169 2.10072 A8 1.69589 0.00204 0.00000 0.02381 0.02381 1.71970 A9 2.08469 -0.00022 0.00000 -0.00410 -0.00409 2.08060 A10 1.64183 -0.00096 0.00000 -0.00544 -0.00542 1.63641 A11 2.02915 0.00009 0.00000 0.00063 0.00056 2.02971 A12 1.71663 0.00008 0.00000 -0.00587 -0.00586 1.71077 A13 1.96374 0.00021 0.00000 -0.00362 -0.00379 1.95995 A14 1.86111 -0.00001 0.00000 0.00297 0.00303 1.86415 A15 1.93186 -0.00003 0.00000 0.00173 0.00177 1.93363 A16 1.89738 0.00021 0.00000 0.00066 0.00071 1.89809 A17 1.94360 -0.00045 0.00000 -0.00060 -0.00055 1.94305 A18 1.86097 0.00010 0.00000 -0.00085 -0.00088 1.86009 A19 1.96131 0.00016 0.00000 -0.00165 -0.00178 1.95953 A20 1.90207 0.00007 0.00000 -0.00511 -0.00507 1.89700 A21 1.93649 -0.00002 0.00000 0.00628 0.00627 1.94276 A22 1.87564 -0.00060 0.00000 -0.00618 -0.00619 1.86945 A23 1.92411 0.00015 0.00000 0.00587 0.00590 1.93002 A24 1.86025 0.00024 0.00000 0.00028 0.00029 1.86054 A25 2.09514 -0.00052 0.00000 -0.00860 -0.00887 2.08627 A26 1.69695 0.00222 0.00000 0.02145 0.02147 1.71842 A27 2.07716 0.00009 0.00000 0.00279 0.00299 2.08014 A28 1.65164 -0.00056 0.00000 0.00955 0.00974 1.66138 A29 2.03208 0.00010 0.00000 0.00067 0.00063 2.03271 A30 1.73562 -0.00095 0.00000 -0.01956 -0.01964 1.71597 A31 1.90074 -0.00151 0.00000 -0.01121 -0.01135 1.88939 A32 1.63985 0.00158 0.00000 0.00402 0.00373 1.64358 A33 1.55830 0.00083 0.00000 -0.00614 -0.00605 1.55226 A34 1.88235 -0.00003 0.00000 0.00266 0.00379 1.88615 A35 2.21575 -0.00004 0.00000 0.00298 0.00251 2.21826 A36 2.10209 -0.00030 0.00000 0.00051 -0.00018 2.10191 A37 1.86071 0.00060 0.00000 0.00343 0.00350 1.86421 A38 1.66029 0.00063 0.00000 0.00074 0.00049 1.66078 A39 1.55011 0.00004 0.00000 -0.00813 -0.00814 1.54197 A40 1.88362 0.00019 0.00000 0.00573 0.00541 1.88903 A41 2.22764 -0.00050 0.00000 -0.00569 -0.00549 2.22215 A42 2.10146 -0.00018 0.00000 0.00196 0.00214 2.10360 A43 1.84502 0.00033 0.00000 0.00623 0.00386 1.84888 A44 2.29800 -0.00014 0.00000 -0.00149 -0.00141 2.29658 A45 2.13712 0.00020 0.00000 0.00043 0.00053 2.13765 A46 1.92114 0.00081 0.00000 0.00825 0.00970 1.93084 A47 1.84363 0.00041 0.00000 0.00985 0.00433 1.84796 A48 2.29319 0.00029 0.00000 0.00825 -0.00277 2.29042 A49 2.13959 -0.00003 0.00000 0.00933 -0.00181 2.13778 D1 -0.00381 0.00033 0.00000 -0.00204 -0.00196 -0.00578 D2 -2.88712 0.00024 0.00000 0.00961 0.00959 -2.87753 D3 2.88935 -0.00005 0.00000 -0.01811 -0.01793 2.87142 D4 0.00604 -0.00015 0.00000 -0.00646 -0.00638 -0.00033 D5 -0.60154 -0.00121 0.00000 -0.02860 -0.02849 -0.63003 D6 1.13744 -0.00063 0.00000 -0.00626 -0.00615 1.13129 D7 2.97070 -0.00038 0.00000 -0.01547 -0.01533 2.95536 D8 2.78827 -0.00061 0.00000 -0.01127 -0.01119 2.77708 D9 -1.75594 -0.00004 0.00000 0.01106 0.01115 -1.74479 D10 0.07731 0.00021 0.00000 0.00186 0.00197 0.07928 D11 0.59298 0.00088 0.00000 0.01843 0.01840 0.61138 D12 -1.13541 0.00083 0.00000 0.01057 0.01052 -1.12490 D13 -2.94772 -0.00045 0.00000 0.00401 0.00399 -2.94374 D14 -2.80733 0.00084 0.00000 0.00598 0.00600 -2.80133 D15 1.74747 0.00080 0.00000 -0.00189 -0.00188 1.74558 D16 -0.06485 -0.00049 0.00000 -0.00845 -0.00841 -0.07326 D17 -0.54084 -0.00148 0.00000 -0.00246 -0.00248 -0.54332 D18 1.53778 -0.00111 0.00000 -0.00183 -0.00184 1.53594 D19 -2.72789 -0.00101 0.00000 -0.00027 -0.00026 -2.72814 D20 1.21803 0.00026 0.00000 0.02187 0.02185 1.23987 D21 -2.98654 0.00063 0.00000 0.02251 0.02249 -2.96405 D22 -0.96902 0.00073 0.00000 0.02406 0.02407 -0.94495 D23 2.98769 -0.00012 0.00000 0.01255 0.01254 3.00023 D24 -1.21687 0.00025 0.00000 0.01318 0.01317 -1.20370 D25 0.80064 0.00034 0.00000 0.01473 0.01476 0.81540 D26 0.99358 -0.00040 0.00000 -0.00859 -0.00883 0.98475 D27 -0.93395 -0.00095 0.00000 -0.01565 -0.01549 -0.94944 D28 -3.03574 -0.00079 0.00000 -0.01690 -0.01692 -3.05266 D29 -1.12543 -0.00020 0.00000 -0.00969 -0.00992 -1.13534 D30 -3.05295 -0.00074 0.00000 -0.01675 -0.01658 -3.06953 D31 1.12844 -0.00058 0.00000 -0.01800 -0.01801 1.11043 D32 3.11032 -0.00011 0.00000 -0.00831 -0.00854 3.10178 D33 1.18279 -0.00065 0.00000 -0.01538 -0.01520 1.16759 D34 -0.91900 -0.00049 0.00000 -0.01662 -0.01663 -0.93563 D35 -0.02757 0.00033 0.00000 -0.02596 -0.02594 -0.05351 D36 2.04940 -0.00028 0.00000 -0.03807 -0.03805 2.01135 D37 -2.19071 0.00004 0.00000 -0.03716 -0.03714 -2.22785 D38 -2.08489 0.00008 0.00000 -0.02789 -0.02788 -2.11277 D39 -0.00792 -0.00053 0.00000 -0.04000 -0.03998 -0.04790 D40 2.03515 -0.00021 0.00000 -0.03909 -0.03907 1.99608 D41 2.15307 0.00010 0.00000 -0.02691 -0.02692 2.12614 D42 -2.05315 -0.00052 0.00000 -0.03902 -0.03903 -2.09218 D43 -0.01008 -0.00019 0.00000 -0.03811 -0.03812 -0.04820 D44 0.58284 0.00078 0.00000 0.04325 0.04327 0.62611 D45 -1.18185 -0.00138 0.00000 0.01403 0.01410 -1.16775 D46 -2.97866 -0.00002 0.00000 0.03104 0.03111 -2.94756 D47 -1.50954 0.00100 0.00000 0.05461 0.05459 -1.45496 D48 3.00895 -0.00116 0.00000 0.02538 0.02541 3.03436 D49 1.21214 0.00020 0.00000 0.04239 0.04242 1.25456 D50 2.75285 0.00098 0.00000 0.05464 0.05462 2.80747 D51 0.98816 -0.00118 0.00000 0.02542 0.02545 1.01361 D52 -0.80866 0.00017 0.00000 0.04243 0.04246 -0.76620 D53 -0.97872 0.00048 0.00000 -0.00137 -0.00178 -0.98051 D54 0.94802 0.00076 0.00000 0.00081 0.00144 0.94946 D55 3.05055 0.00056 0.00000 0.00097 0.00091 3.05146 D56 1.13493 0.00022 0.00000 -0.00462 -0.00488 1.13005 D57 3.06167 0.00050 0.00000 -0.00244 -0.00166 3.06002 D58 -1.11898 0.00030 0.00000 -0.00227 -0.00219 -1.12117 D59 -3.09250 0.00002 0.00000 -0.00524 -0.00559 -3.09810 D60 -1.16576 0.00030 0.00000 -0.00305 -0.00237 -1.16813 D61 0.93677 0.00010 0.00000 -0.00289 -0.00290 0.93387 D62 -0.00820 0.00027 0.00000 0.00501 0.00522 -0.00298 D63 1.75836 0.00127 0.00000 0.00927 0.00915 1.76751 D64 -1.78318 -0.00007 0.00000 0.01567 0.01573 -1.76745 D65 -1.76701 -0.00091 0.00000 0.00379 0.00396 -1.76305 D66 -0.00045 0.00009 0.00000 0.00805 0.00789 0.00744 D67 2.74120 -0.00125 0.00000 0.01445 0.01446 2.75566 D68 1.80609 0.00008 0.00000 -0.01140 -0.01139 1.79470 D69 -2.71053 0.00108 0.00000 -0.00713 -0.00746 -2.71799 D70 0.03111 -0.00026 0.00000 -0.00073 -0.00089 0.03022 D71 -1.76839 -0.00212 0.00000 -0.05402 -0.05403 -1.82243 D72 1.24757 0.00407 0.00000 0.19995 0.19950 1.44708 D73 0.17438 -0.00315 0.00000 -0.06398 -0.06402 0.11036 D74 -3.09284 0.00303 0.00000 0.18999 0.18951 -2.90332 D75 2.91788 -0.00399 0.00000 -0.04930 -0.04918 2.86869 D76 -0.34934 0.00219 0.00000 0.20467 0.20435 -0.14499 D77 1.73472 0.00379 0.00000 0.05576 0.05581 1.79053 D78 -1.32225 -0.00162 0.00000 -0.01585 -0.01564 -1.33790 D79 -0.17311 0.00287 0.00000 0.05061 0.05074 -0.12237 D80 3.05310 -0.00254 0.00000 -0.02099 -0.02072 3.03238 D81 -2.94909 0.00419 0.00000 0.04693 0.04685 -2.90225 D82 0.27712 -0.00122 0.00000 -0.02467 -0.02461 0.25251 D83 0.29129 -0.00498 0.00000 -0.09448 -0.09389 0.19741 D84 -2.92519 -0.00021 0.00000 -0.03127 -0.03067 -2.95586 D85 -0.29108 0.00497 0.00000 0.09848 0.09830 -0.19278 D86 2.96231 -0.00056 0.00000 -0.12744 -0.12747 2.83484 Item Value Threshold Converged? Maximum Force 0.004983 0.000450 NO RMS Force 0.001254 0.000300 NO Maximum Displacement 0.224609 0.001800 NO RMS Displacement 0.035107 0.001200 NO Predicted change in Energy=-2.770325D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.410656 -1.723749 -2.661097 2 6 0 -4.360807 -0.328790 -2.688807 3 6 0 -4.775589 0.321708 -3.822919 4 6 0 -5.927770 -0.227034 -4.643967 5 6 0 -6.013104 -1.780963 -4.577936 6 6 0 -4.879579 -2.385731 -3.768511 7 6 0 -3.287688 -1.808267 -5.191022 8 6 0 -3.220219 -0.438139 -5.227588 9 6 0 -2.072956 -0.009317 -4.400014 10 8 0 -1.601340 -1.163722 -3.770762 11 6 0 -2.186920 -2.300244 -4.326624 12 1 0 -3.871198 -2.258408 -1.904701 13 1 0 -3.783097 0.193939 -1.952278 14 1 0 -4.573324 1.371190 -3.928844 15 1 0 -6.838025 0.190472 -4.225656 16 1 0 -5.870304 0.120713 -5.666550 17 1 0 -6.939551 -2.057644 -4.086055 18 1 0 -6.047218 -2.215364 -5.568297 19 1 0 -4.763420 -3.451643 -3.829677 20 1 0 -3.731338 -2.449391 -5.917053 21 1 0 -3.621248 0.208257 -5.972602 22 8 0 -1.581686 1.062164 -4.223235 23 8 0 -1.732340 -3.392314 -4.178514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396124 0.000000 3 C 2.380525 1.371642 0.000000 4 C 2.910939 2.507663 1.517484 0.000000 5 C 2.499076 2.899603 2.553962 1.557671 0.000000 6 C 1.372761 2.380312 2.709981 2.554427 1.518483 7 C 2.769245 3.098631 2.936384 3.125636 2.793656 8 C 3.107540 2.785373 2.229268 2.777770 3.166296 9 C 3.380525 2.874813 2.783315 3.868656 4.323789 10 O 3.072010 3.079350 3.505008 4.511969 4.527271 11 C 2.837486 3.360782 3.718811 4.288690 3.869430 12 H 1.071919 2.139617 3.339832 3.982405 3.458598 13 H 2.138640 1.072134 2.121477 3.467280 3.970799 14 H 3.348476 2.114897 1.074032 2.213650 3.525671 15 H 3.464709 2.961106 2.105484 1.085293 2.165907 16 H 3.816458 3.368617 2.153549 1.081621 2.195870 17 H 2.921865 3.404578 3.226962 2.164740 1.084805 18 H 3.372215 3.833354 3.331684 2.195931 1.081981 19 H 2.115571 3.349014 3.773377 3.523760 2.216477 20 H 3.404303 3.913406 3.626962 3.374008 2.728825 21 H 3.914317 3.408618 2.442645 2.697182 3.409262 22 O 4.266691 3.465939 3.302960 4.552745 5.276992 23 O 3.501434 4.302701 4.814745 5.276104 4.591397 6 7 8 9 10 6 C 0.000000 7 C 2.211587 0.000000 8 C 2.945419 1.372276 0.000000 9 C 3.731389 2.310300 1.478167 0.000000 10 O 3.498594 2.297029 2.295557 1.396793 0.000000 11 C 2.751219 1.483548 2.312332 2.294934 1.394120 12 H 2.122930 3.367940 3.844311 3.810337 3.135727 13 H 3.340010 3.839755 3.382899 2.992876 3.148046 14 H 3.772791 3.654436 2.606012 2.894760 3.909407 15 H 3.268228 4.187098 3.806250 4.772442 5.428043 16 H 3.296414 3.258373 2.743712 4.005106 4.844362 17 H 2.109967 3.823512 4.214181 5.289419 5.421716 18 H 2.152124 2.814795 3.356566 4.693217 4.909472 19 H 1.073967 2.594559 3.662900 4.406075 3.903435 20 H 2.436953 1.065358 2.186720 3.317470 3.285788 21 H 3.629075 2.188263 1.064752 2.217561 3.287925 22 O 4.792791 3.476554 2.438118 1.191918 2.271495 23 O 3.329628 2.439976 3.470085 3.407308 2.269370 11 12 13 14 15 11 C 0.000000 12 H 2.950297 0.000000 13 H 3.795556 2.454390 0.000000 14 H 4.396883 4.214750 2.432528 0.000000 15 H 5.276991 4.492873 3.807998 2.571199 0.000000 16 H 4.606924 4.879359 4.261175 2.503093 1.737102 17 H 4.764895 3.770066 4.425588 4.169010 2.254733 18 H 4.055965 4.261321 4.899651 4.209934 2.866375 19 H 2.865489 2.434215 4.216151 4.827597 4.210201 20 H 2.221922 4.019329 4.765429 4.388480 4.413752 21 H 3.325525 4.763899 4.023606 2.536889 3.660573 22 O 3.418009 4.652275 3.279828 3.021929 5.328128 23 O 1.192139 3.321247 4.692860 5.551981 6.237515 16 17 18 19 20 16 H 0.000000 17 H 2.895943 0.000000 18 H 2.344825 1.737290 0.000000 19 H 4.166656 2.597019 2.489844 0.000000 20 H 3.353112 3.714653 2.353657 2.535122 0.000000 21 H 2.271473 4.438975 3.452931 4.392215 2.660507 22 O 4.621875 6.201510 5.700207 5.536495 4.452083 23 O 5.628352 5.376331 4.683469 3.051664 2.812048 21 22 23 21 H 0.000000 22 O 2.819442 0.000000 23 O 4.444191 4.457249 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.839747 -0.693676 1.439477 2 6 0 -0.848998 0.702409 1.434710 3 6 0 -1.265243 1.353455 0.301449 4 6 0 -2.373861 0.770043 -0.554912 5 6 0 -2.394127 -0.786989 -0.515152 6 6 0 -1.254532 -1.356487 0.311156 7 6 0 0.343241 -0.688524 -1.064367 8 6 0 0.352853 0.683651 -1.077959 9 6 0 1.461540 1.146951 -0.217062 10 8 0 1.967628 0.003305 0.405015 11 6 0 1.444037 -1.147650 -0.182117 12 1 0 -0.295310 -1.217451 2.199911 13 1 0 -0.311133 1.236877 2.192678 14 1 0 -1.105693 2.412183 0.216691 15 1 0 -3.310450 1.141578 -0.151648 16 1 0 -2.308007 1.136826 -1.570312 17 1 0 -3.318872 -1.110827 -0.049557 18 1 0 -2.387022 -1.205959 -1.512698 19 1 0 -1.091517 -2.415355 0.236117 20 1 0 -0.055897 -1.335754 -1.810537 21 1 0 -0.058357 1.324727 -1.822019 22 8 0 1.902363 2.235221 -0.012093 23 8 0 1.941420 -2.221767 -0.040418 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2425170 0.8848291 0.6685876 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.9436074723 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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. NBasis= 137 RedAO= T EigKep= 2.90D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\new\Files\endo_opt+freq_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999881 0.005945 0.007804 -0.011879 Ang= 1.77 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+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. Keep R1 ints in memory in canonical form, NReq=46075041. 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) = -605.608787088 A.U. after 15 cycles NFock= 15 Conv=0.83D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001604883 0.001447320 -0.001100680 2 6 0.001537245 -0.001481450 -0.000672036 3 6 0.000450950 0.001862280 -0.000735803 4 6 -0.000685080 0.000931045 0.000383260 5 6 0.000756138 -0.000877081 -0.001412043 6 6 -0.001974814 -0.001003858 0.001268154 7 6 -0.003927523 -0.001850579 0.004752196 8 6 -0.003032659 0.000047581 0.002177687 9 6 -0.001262591 -0.000267288 0.002939455 10 8 -0.000368550 0.000382250 0.002061183 11 6 0.011329415 0.003289696 -0.017053147 12 1 -0.000277578 0.000096583 0.000748083 13 1 -0.000633398 0.000065603 0.000454753 14 1 -0.000080964 0.000190166 0.000471508 15 1 0.000118307 -0.000159973 -0.000012150 16 1 0.000370580 -0.000120015 -0.000039975 17 1 0.000538270 -0.000537827 0.000613767 18 1 0.000424396 0.000607552 -0.000316656 19 1 -0.000112217 -0.000227579 0.000207215 20 1 0.000893395 0.000340446 -0.000725139 21 1 0.001515615 -0.001048454 -0.001641903 22 8 -0.000713013 -0.000574995 0.000181310 23 8 -0.006470808 -0.001111422 0.007450963 ------------------------------------------------------------------- Cartesian Forces: Max 0.017053147 RMS 0.003038624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004771445 RMS 0.000889004 Search for a saddle point. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05572 0.00295 0.00743 0.00914 0.01547 Eigenvalues --- 0.01760 0.01886 0.02147 0.02250 0.02894 Eigenvalues --- 0.02908 0.03434 0.03591 0.03650 0.04313 Eigenvalues --- 0.04369 0.04911 0.05167 0.05611 0.06369 Eigenvalues --- 0.07227 0.07320 0.07454 0.07722 0.08217 Eigenvalues --- 0.08323 0.08730 0.09487 0.10401 0.10743 Eigenvalues --- 0.11127 0.12601 0.12929 0.14204 0.15396 Eigenvalues --- 0.15600 0.20129 0.22181 0.23949 0.24656 Eigenvalues --- 0.24789 0.25055 0.25781 0.28402 0.28951 Eigenvalues --- 0.32207 0.35509 0.35518 0.35777 0.35784 Eigenvalues --- 0.35805 0.35807 0.36024 0.36034 0.37107 Eigenvalues --- 0.37114 0.38655 0.39244 0.42856 0.45136 Eigenvalues --- 0.47082 1.10360 1.104171000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R15 D82 R1 D69 1 0.56773 0.56131 -0.18437 0.15992 -0.15212 D67 D75 D14 D81 D8 1 0.14528 0.12940 -0.12389 -0.12017 0.11656 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.17671 0.15992 -0.00074 -0.05572 2 R2 0.14176 -0.08762 -0.00002 0.00295 3 R3 0.00014 0.00261 -0.00239 0.00743 4 R4 0.13529 -0.08927 0.00004 0.00914 5 R5 0.00017 0.00157 0.00092 0.01547 6 R6 -0.03240 -0.00121 -0.00007 0.01760 7 R7 -0.67028 0.56773 0.00238 0.01886 8 R8 -0.00084 0.00000 -0.00307 0.02147 9 R9 0.00286 0.00500 -0.00112 0.02250 10 R10 0.00054 0.00044 -0.00030 0.02894 11 R11 -0.00036 0.00178 -0.00035 0.02908 12 R12 -0.02370 0.00190 -0.00068 0.03434 13 R13 0.00047 0.00098 0.00108 0.03591 14 R14 -0.00030 0.00183 -0.00018 0.03650 15 R15 -0.54810 0.56131 -0.00537 0.04313 16 R16 -0.00085 -0.00102 -0.00146 0.04369 17 R17 0.14889 -0.11552 -0.00140 0.04911 18 R18 -0.03296 -0.00255 -0.00070 0.05167 19 R19 -0.00241 -0.00664 0.00528 0.05611 20 R20 -0.03073 0.00226 -0.00270 0.06369 21 R21 -0.00250 -0.00729 -0.00003 0.07227 22 R22 0.00577 -0.00500 0.00121 0.07320 23 R23 0.00038 -0.00311 -0.00188 0.07454 24 R24 0.00393 -0.00489 -0.00027 0.07722 25 R25 0.00041 -0.00233 0.00038 0.08217 26 A1 0.03233 0.00751 -0.00022 0.08323 27 A2 -0.00910 -0.01919 0.00106 0.08730 28 A3 -0.02755 0.00844 -0.00173 0.09487 29 A4 0.02619 0.00419 -0.00164 0.10401 30 A5 -0.00739 -0.01500 -0.00248 0.10743 31 A6 -0.02297 0.00877 0.00152 0.11127 32 A7 -0.02503 0.03452 -0.00091 0.12601 33 A8 -0.02744 -0.04009 -0.00036 0.12929 34 A9 0.02458 -0.00154 0.00039 0.14204 35 A10 0.00552 -0.04689 -0.00008 0.15396 36 A11 0.01847 0.00536 0.00057 0.15600 37 A12 -0.02312 -0.00752 -0.00020 0.20129 38 A13 0.01542 0.01783 -0.00020 0.22181 39 A14 0.00488 -0.00888 0.00134 0.23949 40 A15 -0.01781 0.00663 0.00061 0.24656 41 A16 -0.00236 -0.00996 -0.00001 0.24789 42 A17 0.00142 -0.00215 0.00019 0.25055 43 A18 -0.00203 -0.00546 -0.00081 0.25781 44 A19 0.02492 0.01871 0.00153 0.28402 45 A20 -0.00657 -0.01313 -0.00141 0.28951 46 A21 -0.00005 0.00098 0.00012 0.32207 47 A22 0.00604 -0.00915 0.00002 0.35509 48 A23 -0.02456 0.00630 0.00001 0.35518 49 A24 -0.00054 -0.00593 -0.00004 0.35777 50 A25 -0.03863 0.03246 -0.00012 0.35784 51 A26 -0.08222 -0.02886 -0.00004 0.35805 52 A27 0.03295 0.00228 -0.00016 0.35807 53 A28 -0.03793 -0.04531 -0.00005 0.36024 54 A29 0.02397 0.00930 0.00025 0.36034 55 A30 0.07913 -0.02756 0.00029 0.37107 56 A31 0.09073 -0.02537 0.00023 0.37114 57 A32 -0.03558 -0.06412 -0.00041 0.38655 58 A33 -0.09258 -0.04631 -0.00026 0.39244 59 A34 -0.01775 0.01973 0.00085 0.42856 60 A35 0.03077 0.02097 -0.00109 0.45136 61 A36 0.00439 0.01550 -0.00020 0.47082 62 A37 -0.01352 -0.00540 0.00014 1.10360 63 A38 0.00639 -0.07138 -0.00096 1.10417 64 A39 -0.02823 -0.05609 0.000001000.00000 65 A40 -0.02910 0.01374 0.000001000.00000 66 A41 0.01229 0.01490 0.000001000.00000 67 A42 0.03376 0.02390 0.000001000.00000 68 A43 0.02520 -0.00727 0.000001000.00000 69 A44 -0.02542 0.00264 0.000001000.00000 70 A45 0.00026 0.00534 0.000001000.00000 71 A46 -0.00232 -0.01233 0.000001000.00000 72 A47 0.02003 -0.00916 0.000001000.00000 73 A48 -0.02352 0.00406 0.000001000.00000 74 A49 0.00207 0.00665 0.000001000.00000 75 D1 0.00340 0.01072 0.000001000.00000 76 D2 0.02403 0.01767 0.000001000.00000 77 D3 -0.01884 -0.00147 0.000001000.00000 78 D4 0.00179 0.00548 0.000001000.00000 79 D5 0.03769 0.10002 0.000001000.00000 80 D6 -0.06688 0.03760 0.000001000.00000 81 D7 -0.01400 -0.01211 0.000001000.00000 82 D8 0.05711 0.11656 0.000001000.00000 83 D9 -0.04747 0.05414 0.000001000.00000 84 D10 0.00542 0.00443 0.000001000.00000 85 D11 -0.03890 -0.11313 0.000001000.00000 86 D12 -0.02221 -0.04136 0.000001000.00000 87 D13 0.01474 -0.00735 0.000001000.00000 88 D14 -0.05711 -0.12389 0.000001000.00000 89 D15 -0.04042 -0.05211 0.000001000.00000 90 D16 -0.00347 -0.01811 0.000001000.00000 91 D17 0.04305 0.09342 0.000001000.00000 92 D18 0.05213 0.08581 0.000001000.00000 93 D19 0.04326 0.07772 0.000001000.00000 94 D20 0.00935 0.02423 0.000001000.00000 95 D21 0.01843 0.01662 0.000001000.00000 96 D22 0.00956 0.00853 0.000001000.00000 97 D23 -0.01088 -0.00756 0.000001000.00000 98 D24 -0.00180 -0.01517 0.000001000.00000 99 D25 -0.01067 -0.02326 0.000001000.00000 100 D26 -0.01085 0.01912 0.000001000.00000 101 D27 0.02074 0.03113 0.000001000.00000 102 D28 -0.01082 0.01346 0.000001000.00000 103 D29 0.01824 0.00063 0.000001000.00000 104 D30 0.04984 0.01265 0.000001000.00000 105 D31 0.01828 -0.00503 0.000001000.00000 106 D32 0.00172 0.00528 0.000001000.00000 107 D33 0.03331 0.01729 0.000001000.00000 108 D34 0.00175 -0.00038 0.000001000.00000 109 D35 -0.00764 0.00486 0.000001000.00000 110 D36 0.01066 -0.00365 0.000001000.00000 111 D37 0.00595 -0.01835 0.000001000.00000 112 D38 -0.02144 0.01154 0.000001000.00000 113 D39 -0.00315 0.00302 0.000001000.00000 114 D40 -0.00785 -0.01167 0.000001000.00000 115 D41 -0.01834 0.02555 0.000001000.00000 116 D42 -0.00004 0.01704 0.000001000.00000 117 D43 -0.00475 0.00234 0.000001000.00000 118 D44 -0.03779 -0.09826 0.000001000.00000 119 D45 0.08983 -0.04442 0.000001000.00000 120 D46 0.01533 0.00894 0.000001000.00000 121 D47 -0.04810 -0.08717 0.000001000.00000 122 D48 0.07952 -0.03333 0.000001000.00000 123 D49 0.00502 0.02003 0.000001000.00000 124 D50 -0.03802 -0.07824 0.000001000.00000 125 D51 0.08960 -0.02439 0.000001000.00000 126 D52 0.01510 0.02897 0.000001000.00000 127 D53 0.03222 -0.01288 0.000001000.00000 128 D54 0.01799 -0.02118 0.000001000.00000 129 D55 0.01481 -0.01042 0.000001000.00000 130 D56 -0.03222 0.00460 0.000001000.00000 131 D57 -0.04646 -0.00371 0.000001000.00000 132 D58 -0.04964 0.00705 0.000001000.00000 133 D59 -0.00149 -0.00045 0.000001000.00000 134 D60 -0.01572 -0.00876 0.000001000.00000 135 D61 -0.01890 0.00200 0.000001000.00000 136 D62 -0.00225 -0.00176 0.000001000.00000 137 D63 -0.01140 -0.07853 0.000001000.00000 138 D64 0.04121 0.07099 0.000001000.00000 139 D65 0.00896 0.07253 0.000001000.00000 140 D66 -0.00018 -0.00424 0.000001000.00000 141 D67 0.05242 0.14528 0.000001000.00000 142 D68 -0.03456 -0.07535 0.000001000.00000 143 D69 -0.04370 -0.15212 0.000001000.00000 144 D70 0.00890 -0.00260 0.000001000.00000 145 D71 -0.06969 0.03910 0.000001000.00000 146 D72 -0.05784 0.02475 0.000001000.00000 147 D73 0.01051 -0.00823 0.000001000.00000 148 D74 0.02236 -0.02258 0.000001000.00000 149 D75 0.05855 0.12940 0.000001000.00000 150 D76 0.07040 0.11505 0.000001000.00000 151 D77 -0.02861 -0.01501 0.000001000.00000 152 D78 -0.03195 -0.07921 0.000001000.00000 153 D79 -0.01033 0.01512 0.000001000.00000 154 D80 -0.01366 -0.04908 0.000001000.00000 155 D81 -0.05430 -0.12017 0.000001000.00000 156 D82 -0.05763 -0.18437 0.000001000.00000 157 D83 0.01927 -0.02382 0.000001000.00000 158 D84 0.02196 0.03309 0.000001000.00000 159 D85 -0.01839 0.02130 0.000001000.00000 160 D86 -0.03145 0.03399 0.000001000.00000 RFO step: Lambda0=9.758580019D-06 Lambda=-2.90028143D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01891335 RMS(Int)= 0.00095828 Iteration 2 RMS(Cart)= 0.00088365 RMS(Int)= 0.00038959 Iteration 3 RMS(Cart)= 0.00000183 RMS(Int)= 0.00038958 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038958 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63829 -0.00062 0.00000 -0.00106 -0.00104 2.63725 R2 2.59414 0.00068 0.00000 -0.00222 -0.00227 2.59188 R3 2.02563 0.00034 0.00000 0.00046 0.00046 2.02610 R4 2.59203 0.00040 0.00000 -0.00200 -0.00193 2.59009 R5 2.02604 0.00000 0.00000 0.00013 0.00013 2.02617 R6 2.86763 0.00008 0.00000 -0.00004 -0.00004 2.86759 R7 4.21271 -0.00115 0.00000 0.03623 0.03624 4.24894 R8 2.02963 0.00012 0.00000 0.00008 0.00008 2.02970 R9 2.94357 0.00095 0.00000 0.00526 0.00528 2.94885 R10 2.05091 -0.00017 0.00000 0.00005 0.00005 2.05096 R11 2.04397 0.00002 0.00000 -0.00001 -0.00001 2.04395 R12 2.86952 -0.00060 0.00000 -0.00138 -0.00136 2.86815 R13 2.04998 -0.00004 0.00000 -0.00013 -0.00013 2.04986 R14 2.04465 0.00003 0.00000 0.00024 0.00024 2.04489 R15 4.17929 -0.00002 0.00000 0.02340 0.02336 4.20266 R16 2.02950 0.00020 0.00000 0.00040 0.00040 2.02990 R17 2.59323 -0.00038 0.00000 -0.00496 -0.00509 2.58814 R18 2.80350 -0.00179 0.00000 -0.00213 -0.00154 2.80196 R19 2.01323 -0.00008 0.00000 -0.00002 -0.00002 2.01322 R20 2.79333 0.00031 0.00000 0.00487 0.00422 2.79755 R21 2.01209 -0.00006 0.00000 0.00029 0.00029 2.01238 R22 2.63956 -0.00074 0.00000 -0.00072 -0.00103 2.63853 R23 2.25240 -0.00078 0.00000 -0.00078 -0.00078 2.25161 R24 2.63450 0.00052 0.00000 -0.00115 -0.00070 2.63380 R25 2.25282 -0.00052 0.00000 -0.00068 -0.00068 2.25214 A1 2.06918 0.00020 0.00000 0.00449 0.00441 2.07359 A2 2.08795 -0.00043 0.00000 -0.00179 -0.00180 2.08614 A3 2.09512 0.00033 0.00000 0.00115 0.00113 2.09626 A4 2.07084 0.00026 0.00000 0.00640 0.00640 2.07724 A5 2.08605 -0.00019 0.00000 -0.00067 -0.00078 2.08527 A6 2.09408 0.00005 0.00000 -0.00018 -0.00030 2.09378 A7 2.10072 -0.00004 0.00000 0.00152 0.00137 2.10209 A8 1.71970 -0.00031 0.00000 -0.01362 -0.01357 1.70613 A9 2.08060 -0.00006 0.00000 -0.00045 -0.00045 2.08015 A10 1.63641 -0.00046 0.00000 -0.00995 -0.00996 1.62645 A11 2.02971 0.00017 0.00000 0.00429 0.00433 2.03404 A12 1.71077 0.00060 0.00000 0.01075 0.01072 1.72150 A13 1.95995 -0.00012 0.00000 0.00281 0.00275 1.96270 A14 1.86415 0.00007 0.00000 0.00042 0.00044 1.86459 A15 1.93363 -0.00006 0.00000 -0.00340 -0.00340 1.93023 A16 1.89809 0.00001 0.00000 0.00147 0.00146 1.89955 A17 1.94305 0.00001 0.00000 -0.00317 -0.00313 1.93993 A18 1.86009 0.00010 0.00000 0.00211 0.00211 1.86220 A19 1.95953 0.00020 0.00000 0.00383 0.00378 1.96331 A20 1.89700 0.00014 0.00000 -0.00013 -0.00013 1.89687 A21 1.94276 -0.00016 0.00000 -0.00044 -0.00044 1.94232 A22 1.86945 -0.00070 0.00000 -0.01085 -0.01084 1.85861 A23 1.93002 0.00019 0.00000 0.00391 0.00393 1.93395 A24 1.86054 0.00032 0.00000 0.00314 0.00314 1.86368 A25 2.08627 0.00005 0.00000 0.00512 0.00495 2.09122 A26 1.71842 -0.00011 0.00000 -0.00635 -0.00631 1.71212 A27 2.08014 0.00007 0.00000 0.00264 0.00264 2.08279 A28 1.66138 -0.00048 0.00000 -0.01279 -0.01275 1.64863 A29 2.03271 0.00007 0.00000 0.00011 0.00007 2.03279 A30 1.71597 0.00015 0.00000 0.00091 0.00087 1.71685 A31 1.88939 -0.00054 0.00000 -0.00242 -0.00248 1.88690 A32 1.64358 0.00041 0.00000 0.00868 0.00863 1.65220 A33 1.55226 0.00052 0.00000 0.00669 0.00673 1.55898 A34 1.88615 -0.00031 0.00000 -0.00080 -0.00050 1.88565 A35 2.21826 0.00031 0.00000 -0.00057 -0.00072 2.21754 A36 2.10191 -0.00017 0.00000 -0.00415 -0.00437 2.09754 A37 1.86421 0.00095 0.00000 0.00455 0.00457 1.86878 A38 1.66078 -0.00162 0.00000 -0.01600 -0.01597 1.64481 A39 1.54197 0.00034 0.00000 0.01280 0.01282 1.55479 A40 1.88903 0.00002 0.00000 0.00183 0.00163 1.89066 A41 2.22215 -0.00047 0.00000 -0.00510 -0.00507 2.21708 A42 2.10360 0.00053 0.00000 0.00182 0.00199 2.10559 A43 1.84888 0.00017 0.00000 0.00313 0.00239 1.85127 A44 2.29658 -0.00024 0.00000 -0.00188 -0.00152 2.29506 A45 2.13765 0.00007 0.00000 -0.00116 -0.00081 2.13684 A46 1.93084 -0.00096 0.00000 -0.00012 0.00034 1.93118 A47 1.84796 0.00085 0.00000 0.00585 0.00450 1.85246 A48 2.29042 -0.00005 0.00000 0.00362 0.00049 2.29091 A49 2.13778 -0.00010 0.00000 0.00515 0.00202 2.13980 D1 -0.00578 0.00006 0.00000 0.00067 0.00069 -0.00509 D2 -2.87753 -0.00042 0.00000 -0.02208 -0.02210 -2.89963 D3 2.87142 0.00051 0.00000 0.01700 0.01703 2.88845 D4 -0.00033 0.00002 0.00000 -0.00575 -0.00576 -0.00609 D5 -0.63003 0.00050 0.00000 0.02319 0.02325 -0.60678 D6 1.13129 -0.00012 0.00000 0.00560 0.00565 1.13694 D7 2.95536 0.00002 0.00000 0.00355 0.00358 2.95894 D8 2.77708 0.00016 0.00000 0.00724 0.00726 2.78433 D9 -1.74479 -0.00045 0.00000 -0.01035 -0.01034 -1.75513 D10 0.07928 -0.00032 0.00000 -0.01240 -0.01241 0.06687 D11 0.61138 -0.00045 0.00000 -0.02048 -0.02050 0.59088 D12 -1.12490 0.00030 0.00000 -0.00063 -0.00067 -1.12557 D13 -2.94374 -0.00020 0.00000 -0.00485 -0.00489 -2.94863 D14 -2.80133 0.00000 0.00000 0.00232 0.00233 -2.79900 D15 1.74558 0.00075 0.00000 0.02216 0.02216 1.76774 D16 -0.07326 0.00025 0.00000 0.01795 0.01794 -0.05532 D17 -0.54332 0.00024 0.00000 0.01504 0.01506 -0.52826 D18 1.53594 0.00023 0.00000 0.01873 0.01872 1.55466 D19 -2.72814 0.00037 0.00000 0.01971 0.01972 -2.70843 D20 1.23987 -0.00041 0.00000 -0.00677 -0.00671 1.23317 D21 -2.96405 -0.00042 0.00000 -0.00308 -0.00304 -2.96709 D22 -0.94495 -0.00029 0.00000 -0.00209 -0.00205 -0.94700 D23 3.00023 0.00005 0.00000 0.00091 0.00091 3.00114 D24 -1.20370 0.00004 0.00000 0.00459 0.00458 -1.19912 D25 0.81540 0.00017 0.00000 0.00558 0.00557 0.82097 D26 0.98475 -0.00018 0.00000 0.00166 0.00162 0.98636 D27 -0.94944 0.00017 0.00000 0.00447 0.00465 -0.94479 D28 -3.05266 -0.00036 0.00000 0.00183 0.00196 -3.05070 D29 -1.13534 0.00002 0.00000 0.00455 0.00441 -1.13094 D30 -3.06953 0.00037 0.00000 0.00736 0.00744 -3.06210 D31 1.11043 -0.00016 0.00000 0.00472 0.00475 1.11518 D32 3.10178 -0.00016 0.00000 0.00052 0.00040 3.10218 D33 1.16759 0.00019 0.00000 0.00333 0.00343 1.17102 D34 -0.93563 -0.00034 0.00000 0.00069 0.00074 -0.93489 D35 -0.05351 0.00033 0.00000 0.00848 0.00850 -0.04502 D36 2.01135 -0.00033 0.00000 -0.00273 -0.00273 2.00863 D37 -2.22785 0.00005 0.00000 0.00076 0.00077 -2.22708 D38 -2.11277 0.00030 0.00000 0.00531 0.00533 -2.10744 D39 -0.04790 -0.00036 0.00000 -0.00590 -0.00589 -0.05380 D40 1.99608 0.00002 0.00000 -0.00241 -0.00240 1.99368 D41 2.12614 0.00017 0.00000 0.00367 0.00369 2.12983 D42 -2.09218 -0.00049 0.00000 -0.00753 -0.00754 -2.09972 D43 -0.04820 -0.00011 0.00000 -0.00404 -0.00404 -0.05224 D44 0.62611 -0.00077 0.00000 -0.02757 -0.02759 0.59852 D45 -1.16775 -0.00037 0.00000 -0.01357 -0.01358 -1.18134 D46 -2.94756 -0.00030 0.00000 -0.00786 -0.00788 -2.95543 D47 -1.45496 -0.00060 0.00000 -0.02267 -0.02268 -1.47764 D48 3.03436 -0.00020 0.00000 -0.00868 -0.00867 3.02569 D49 1.25456 -0.00013 0.00000 -0.00297 -0.00296 1.25160 D50 2.80747 -0.00068 0.00000 -0.02231 -0.02231 2.78516 D51 1.01361 -0.00028 0.00000 -0.00832 -0.00831 1.00530 D52 -0.76620 -0.00021 0.00000 -0.00261 -0.00260 -0.76879 D53 -0.98051 0.00029 0.00000 0.00519 0.00506 -0.97544 D54 0.94946 0.00001 0.00000 0.00714 0.00730 0.95676 D55 3.05146 -0.00012 0.00000 0.00366 0.00369 3.05516 D56 1.13005 0.00021 0.00000 0.00630 0.00617 1.13622 D57 3.06002 -0.00007 0.00000 0.00826 0.00840 3.06842 D58 -1.12117 -0.00020 0.00000 0.00477 0.00480 -1.11637 D59 -3.09810 0.00021 0.00000 0.00385 0.00372 -3.09438 D60 -1.16813 -0.00008 0.00000 0.00581 0.00595 -1.16218 D61 0.93387 -0.00020 0.00000 0.00232 0.00235 0.93622 D62 -0.00298 -0.00005 0.00000 -0.00475 -0.00465 -0.00763 D63 1.76751 -0.00147 0.00000 -0.02014 -0.02009 1.74742 D64 -1.76745 -0.00109 0.00000 -0.02335 -0.02328 -1.79073 D65 -1.76305 -0.00017 0.00000 -0.01324 -0.01317 -1.77622 D66 0.00744 -0.00159 0.00000 -0.02863 -0.02861 -0.02116 D67 2.75566 -0.00121 0.00000 -0.03185 -0.03180 2.72386 D68 1.79470 0.00035 0.00000 0.00195 0.00197 1.79667 D69 -2.71799 -0.00107 0.00000 -0.01344 -0.01346 -2.73146 D70 0.03022 -0.00069 0.00000 -0.01665 -0.01665 0.01357 D71 -1.82243 0.00245 0.00000 -0.00247 -0.00251 -1.82493 D72 1.44708 -0.00394 0.00000 -0.13546 -0.13543 1.31164 D73 0.11036 0.00196 0.00000 -0.00195 -0.00201 0.10835 D74 -2.90332 -0.00443 0.00000 -0.13494 -0.13494 -3.03826 D75 2.86869 0.00162 0.00000 -0.01500 -0.01498 2.85371 D76 -0.14499 -0.00477 0.00000 -0.14799 -0.14791 -0.29290 D77 1.79053 0.00102 0.00000 0.04811 0.04814 1.83867 D78 -1.33790 0.00079 0.00000 0.04033 0.04037 -1.29753 D79 -0.12237 0.00061 0.00000 0.04894 0.04897 -0.07340 D80 3.03238 0.00038 0.00000 0.04115 0.04120 3.07358 D81 -2.90225 0.00052 0.00000 0.05375 0.05380 -2.84844 D82 0.25251 0.00028 0.00000 0.04596 0.04603 0.29854 D83 0.19741 0.00050 0.00000 -0.05172 -0.05154 0.14586 D84 -2.95586 0.00070 0.00000 -0.04483 -0.04465 -3.00051 D85 -0.19278 -0.00155 0.00000 0.03431 0.03432 -0.15846 D86 2.83484 0.00415 0.00000 0.15267 0.15278 2.98761 Item Value Threshold Converged? Maximum Force 0.004771 0.000450 NO RMS Force 0.000889 0.000300 NO Maximum Displacement 0.113895 0.001800 NO RMS Displacement 0.018844 0.001200 NO Predicted change in Energy=-1.615799D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.397316 -1.719739 -2.664695 2 6 0 -4.351323 -0.325210 -2.693010 3 6 0 -4.781887 0.331526 -3.816357 4 6 0 -5.928146 -0.224987 -4.640423 5 6 0 -6.004633 -1.782396 -4.579805 6 6 0 -4.878454 -2.387566 -3.761826 7 6 0 -3.287157 -1.808757 -5.203600 8 6 0 -3.219810 -0.441239 -5.237007 9 6 0 -2.082026 -0.010465 -4.393522 10 8 0 -1.573345 -1.171632 -3.808329 11 6 0 -2.173392 -2.302830 -4.358662 12 1 0 -3.857550 -2.250930 -1.905733 13 1 0 -3.781022 0.199032 -1.951700 14 1 0 -4.584940 1.382642 -3.916352 15 1 0 -6.842493 0.187164 -4.225671 16 1 0 -5.866006 0.123191 -5.662576 17 1 0 -6.929063 -2.066014 -4.088227 18 1 0 -6.033491 -2.213212 -5.572038 19 1 0 -4.762971 -3.453861 -3.821303 20 1 0 -3.731586 -2.447581 -5.931169 21 1 0 -3.611140 0.201912 -5.990165 22 8 0 -1.619012 1.066970 -4.182737 23 8 0 -1.792611 -3.408292 -4.127802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395575 0.000000 3 C 2.383675 1.370618 0.000000 4 C 2.912254 2.507754 1.517465 0.000000 5 C 2.501007 2.901176 2.558638 1.560464 0.000000 6 C 1.371562 2.381921 2.721353 2.559401 1.517761 7 C 2.772438 3.104258 2.956260 3.130546 2.788278 8 C 3.104492 2.786701 2.248444 2.781683 3.160041 9 C 3.357235 2.853158 2.781965 3.860002 4.308281 10 O 3.095664 3.110872 3.543204 4.533520 4.539221 11 C 2.855758 3.380645 3.746755 4.300581 3.872746 12 H 1.072163 2.138227 3.342747 3.983759 3.461235 13 H 2.137724 1.072201 2.120432 3.466867 3.972083 14 H 3.350615 2.113741 1.074073 2.216518 3.531737 15 H 3.471572 2.969428 2.105819 1.085319 2.169467 16 H 3.813231 3.363577 2.151103 1.081613 2.196105 17 H 2.925080 3.409073 3.229935 2.167057 1.084739 18 H 3.372422 3.831846 3.335359 2.198191 1.082110 19 H 2.116275 3.351262 3.785437 3.529053 2.216042 20 H 3.412155 3.920995 3.646779 3.380950 2.726793 21 H 3.920403 3.420081 2.472426 2.715246 3.414001 22 O 4.217721 3.409248 3.267857 4.521865 5.245019 23 O 3.431673 4.255705 4.797813 5.243935 4.537508 6 7 8 9 10 6 C 0.000000 7 C 2.223951 0.000000 8 C 2.952194 1.369583 0.000000 9 C 3.724200 2.311368 1.480400 0.000000 10 O 3.521989 2.299970 2.299008 1.396251 0.000000 11 C 2.771417 1.482734 2.309113 2.294450 1.393748 12 H 2.122733 3.375913 3.844357 3.789626 3.162650 13 H 3.342365 3.853567 3.393840 2.982109 3.193686 14 H 3.784772 3.677809 2.633297 2.903966 3.950404 15 H 3.271366 4.192906 3.813335 4.767523 5.457510 16 H 3.300305 3.254773 2.738986 3.993353 4.851983 17 H 2.101174 3.817554 4.209293 5.273733 5.437093 18 H 2.154386 2.800300 3.341996 4.674941 4.908000 19 H 1.074178 2.606749 3.668986 4.401350 3.922047 20 H 2.454579 1.065349 2.183846 3.320382 3.285194 21 H 3.643759 2.183218 1.064908 2.220937 3.286280 22 O 4.768118 3.477740 2.439002 1.191503 2.270155 23 O 3.270818 2.439164 3.474282 3.420468 2.269976 11 12 13 14 15 11 C 0.000000 12 H 2.975894 0.000000 13 H 3.825867 2.451588 0.000000 14 H 4.426501 4.215985 2.430448 0.000000 15 H 5.293227 4.498477 3.813619 2.573206 0.000000 16 H 4.606644 4.876907 4.257172 2.505323 1.738481 17 H 4.769237 3.772488 4.427793 4.173450 2.259026 18 H 4.047305 4.263559 4.898917 4.215420 2.868622 19 H 2.884362 2.436439 4.219392 4.840712 4.212480 20 H 2.218490 4.032204 4.779454 4.411157 4.419089 21 H 3.317025 4.770716 4.042038 2.577423 3.681752 22 O 3.419626 4.604809 3.225698 2.994551 5.297230 23 O 1.191779 3.246698 4.658539 5.549312 6.199854 16 17 18 19 20 16 H 0.000000 17 H 2.898497 0.000000 18 H 2.344148 1.739371 0.000000 19 H 4.171603 2.586372 2.493693 0.000000 20 H 3.352128 3.710241 2.341511 2.554974 0.000000 21 H 2.279897 4.446287 3.446076 4.404015 2.652885 22 O 4.595389 6.166131 5.672511 5.518426 4.457808 23 O 5.605306 5.309088 4.636712 2.986480 2.816864 21 22 23 21 H 0.000000 22 O 2.825543 0.000000 23 O 4.450732 4.478965 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.814569 -0.687947 1.439293 2 6 0 -0.834830 0.707449 1.429827 3 6 0 -1.274527 1.358376 0.306637 4 6 0 -2.376686 0.759353 -0.547246 5 6 0 -2.379708 -0.800619 -0.508189 6 6 0 -1.241887 -1.362724 0.324278 7 6 0 0.347470 -0.689002 -1.077864 8 6 0 0.349926 0.680503 -1.092340 9 6 0 1.449264 1.153270 -0.220830 10 8 0 2.001522 0.009671 0.359436 11 6 0 1.467056 -1.141108 -0.217266 12 1 0 -0.264779 -1.203261 2.201996 13 1 0 -0.304716 1.247968 2.189058 14 1 0 -1.126214 2.418954 0.224113 15 1 0 -3.317561 1.121758 -0.145578 16 1 0 -2.311525 1.124158 -1.563395 17 1 0 -3.298839 -1.134668 -0.038861 18 1 0 -2.368721 -1.218595 -1.506255 19 1 0 -1.074376 -2.421391 0.253420 20 1 0 -0.051722 -1.338160 -1.822315 21 1 0 -0.057098 1.314624 -1.844837 22 8 0 1.856019 2.248513 0.012992 23 8 0 1.895771 -2.230272 0.006928 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2359286 0.8919564 0.6710584 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.0715036461 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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. NBasis= 137 RedAO= T EigKep= 2.92D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\new\Files\endo_opt+freq_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001399 -0.001439 -0.001902 Ang= 0.32 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+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. Keep R1 ints in memory in canonical form, NReq=46075041. 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) = -605.610281216 A.U. after 14 cycles NFock= 14 Conv=0.71D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000156294 -0.001715797 -0.001209877 2 6 -0.000233762 0.001668285 -0.000577284 3 6 0.000312713 -0.000500934 0.000453023 4 6 -0.000258798 0.000072406 -0.000084558 5 6 0.000100242 0.000243492 0.000340829 6 6 -0.000228778 0.000015880 0.001281367 7 6 0.001971534 -0.000135985 -0.000618857 8 6 -0.000861954 0.000053667 0.000940288 9 6 0.000608649 -0.001302209 -0.000352297 10 8 -0.000472226 0.000330288 -0.000497791 11 6 -0.000419721 0.000183675 0.000028888 12 1 0.000038329 -0.000020894 -0.000015650 13 1 0.000145595 0.000036381 -0.000124158 14 1 0.000147296 -0.000089105 -0.000077578 15 1 -0.000002201 -0.000365607 -0.000107497 16 1 -0.000182225 0.000005738 0.000010074 17 1 -0.000363273 -0.000092720 -0.000238516 18 1 0.000392724 0.000502491 0.000092390 19 1 0.000302394 0.000113005 0.000276689 20 1 -0.000190064 0.000412943 -0.000196608 21 1 -0.000024663 0.000111065 0.000230568 22 8 -0.000186572 0.000232199 0.000054780 23 8 -0.000438945 0.000241736 0.000391771 ------------------------------------------------------------------- Cartesian Forces: Max 0.001971534 RMS 0.000549986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001315867 RMS 0.000241414 Search for a saddle point. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05585 0.00335 0.00714 0.00919 0.01533 Eigenvalues --- 0.01754 0.01865 0.02140 0.02232 0.02876 Eigenvalues --- 0.02924 0.03438 0.03585 0.03640 0.04346 Eigenvalues --- 0.04551 0.04938 0.05160 0.05594 0.06297 Eigenvalues --- 0.07238 0.07329 0.07465 0.07736 0.08236 Eigenvalues --- 0.08359 0.08762 0.09542 0.10450 0.10849 Eigenvalues --- 0.11169 0.12618 0.12969 0.14314 0.15464 Eigenvalues --- 0.15667 0.20179 0.22162 0.23951 0.24669 Eigenvalues --- 0.25000 0.25096 0.25790 0.28429 0.28966 Eigenvalues --- 0.32207 0.35509 0.35521 0.35777 0.35784 Eigenvalues --- 0.35806 0.35808 0.36024 0.36034 0.37107 Eigenvalues --- 0.37114 0.38727 0.39306 0.42865 0.45180 Eigenvalues --- 0.47128 1.10362 1.104181000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R15 D82 R1 D69 1 0.57158 0.56539 -0.17182 0.16077 -0.15523 D67 D75 D14 R17 D8 1 0.14280 0.12469 -0.12298 -0.11688 0.11651 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.17766 0.16077 0.00067 -0.05585 2 R2 0.14156 -0.08866 0.00043 0.00335 3 R3 0.00020 0.00256 -0.00036 0.00714 4 R4 0.13456 -0.08965 -0.00004 0.00919 5 R5 0.00020 0.00156 0.00019 0.01533 6 R6 -0.03362 -0.00103 0.00007 0.01754 7 R7 -0.66497 0.57158 0.00046 0.01865 8 R8 -0.00095 -0.00004 0.00026 0.02140 9 R9 0.00324 0.00553 -0.00017 0.02232 10 R10 0.00062 0.00041 -0.00010 0.02876 11 R11 -0.00041 0.00177 -0.00038 0.02924 12 R12 -0.02477 0.00204 -0.00028 0.03438 13 R13 0.00053 0.00104 -0.00005 0.03585 14 R14 -0.00032 0.00178 -0.00028 0.03640 15 R15 -0.54238 0.56539 -0.00009 0.04346 16 R16 -0.00094 -0.00105 0.00073 0.04551 17 R17 0.14807 -0.11688 0.00030 0.04938 18 R18 -0.03416 -0.00238 0.00006 0.05160 19 R19 -0.00276 -0.00665 0.00032 0.05594 20 R20 -0.03123 0.00246 0.00009 0.06297 21 R21 -0.00283 -0.00729 0.00006 0.07238 22 R22 0.00559 -0.00522 0.00018 0.07329 23 R23 0.00036 -0.00315 0.00014 0.07465 24 R24 0.00348 -0.00496 -0.00019 0.07736 25 R25 0.00041 -0.00245 0.00021 0.08236 26 A1 0.03381 0.00684 0.00045 0.08359 27 A2 -0.01011 -0.01885 0.00040 0.08762 28 A3 -0.02802 0.00906 -0.00043 0.09542 29 A4 0.02734 0.00449 -0.00004 0.10450 30 A5 -0.00792 -0.01488 -0.00030 0.10849 31 A6 -0.02338 0.00885 -0.00022 0.11169 32 A7 -0.02450 0.03318 -0.00047 0.12618 33 A8 -0.03068 -0.03916 0.00014 0.12969 34 A9 0.02563 -0.00201 -0.00038 0.14314 35 A10 0.00269 -0.04797 -0.00010 0.15464 36 A11 0.01897 0.00614 0.00009 0.15667 37 A12 -0.02449 -0.00804 0.00056 0.20179 38 A13 0.01639 0.01719 0.00008 0.22162 39 A14 0.00460 -0.00804 -0.00020 0.23951 40 A15 -0.01816 0.00640 0.00019 0.24669 41 A16 -0.00257 -0.00995 0.00022 0.25000 42 A17 0.00126 -0.00210 0.00022 0.25096 43 A18 -0.00209 -0.00534 0.00040 0.25790 44 A19 0.02634 0.01843 0.00014 0.28429 45 A20 -0.00685 -0.01394 -0.00060 0.28966 46 A21 -0.00005 0.00181 0.00120 0.32207 47 A22 0.00483 -0.01072 0.00001 0.35509 48 A23 -0.02455 0.00759 -0.00028 0.35521 49 A24 -0.00056 -0.00563 0.00002 0.35777 50 A25 -0.03874 0.03046 -0.00013 0.35784 51 A26 -0.08563 -0.02805 0.00008 0.35806 52 A27 0.03441 0.00272 -0.00025 0.35808 53 A28 -0.04118 -0.04448 0.00003 0.36024 54 A29 0.02471 0.00923 -0.00007 0.36034 55 A30 0.07856 -0.02999 0.00001 0.37107 56 A31 0.09207 -0.02633 0.00003 0.37114 57 A32 -0.03870 -0.06353 0.00073 0.38727 58 A33 -0.09664 -0.04705 0.00043 0.39306 59 A34 -0.01773 0.02044 -0.00102 0.42865 60 A35 0.03262 0.02184 -0.00026 0.45180 61 A36 0.00555 0.01634 -0.00117 0.47128 62 A37 -0.01421 -0.00520 -0.00031 1.10362 63 A38 0.00283 -0.07258 -0.00008 1.10418 64 A39 -0.03076 -0.05519 0.000001000.00000 65 A40 -0.02902 0.01360 0.000001000.00000 66 A41 0.01410 0.01502 0.000001000.00000 67 A42 0.03465 0.02451 0.000001000.00000 68 A43 0.02575 -0.00727 0.000001000.00000 69 A44 -0.02569 0.00229 0.000001000.00000 70 A45 -0.00004 0.00526 0.000001000.00000 71 A46 -0.00270 -0.01181 0.000001000.00000 72 A47 0.02070 -0.00944 0.000001000.00000 73 A48 -0.02348 0.00373 0.000001000.00000 74 A49 0.00279 0.00565 0.000001000.00000 75 D1 0.00342 0.00961 0.000001000.00000 76 D2 0.02462 0.01531 0.000001000.00000 77 D3 -0.01992 -0.00226 0.000001000.00000 78 D4 0.00128 0.00343 0.000001000.00000 79 D5 0.04431 0.10050 0.000001000.00000 80 D6 -0.06564 0.03852 0.000001000.00000 81 D7 -0.01545 -0.01348 0.000001000.00000 82 D8 0.06511 0.11651 0.000001000.00000 83 D9 -0.04484 0.05453 0.000001000.00000 84 D10 0.00535 0.00253 0.000001000.00000 85 D11 -0.04546 -0.11383 0.000001000.00000 86 D12 -0.02431 -0.04054 0.000001000.00000 87 D13 0.01607 -0.00652 0.000001000.00000 88 D14 -0.06449 -0.12298 0.000001000.00000 89 D15 -0.04335 -0.04969 0.000001000.00000 90 D16 -0.00296 -0.01566 0.000001000.00000 91 D17 0.04907 0.09711 0.000001000.00000 92 D18 0.05838 0.08968 0.000001000.00000 93 D19 0.04909 0.08213 0.000001000.00000 94 D20 0.01057 0.02762 0.000001000.00000 95 D21 0.01987 0.02019 0.000001000.00000 96 D22 0.01059 0.01264 0.000001000.00000 97 D23 -0.01271 -0.00547 0.000001000.00000 98 D24 -0.00340 -0.01290 0.000001000.00000 99 D25 -0.01268 -0.02045 0.000001000.00000 100 D26 -0.01063 0.01921 0.000001000.00000 101 D27 0.02202 0.03160 0.000001000.00000 102 D28 -0.01045 0.01309 0.000001000.00000 103 D29 0.01839 0.00043 0.000001000.00000 104 D30 0.05104 0.01283 0.000001000.00000 105 D31 0.01856 -0.00568 0.000001000.00000 106 D32 0.00194 0.00490 0.000001000.00000 107 D33 0.03459 0.01730 0.000001000.00000 108 D34 0.00212 -0.00121 0.000001000.00000 109 D35 -0.00749 0.00099 0.000001000.00000 110 D36 0.00984 -0.01022 0.000001000.00000 111 D37 0.00493 -0.02459 0.000001000.00000 112 D38 -0.02150 0.00699 0.000001000.00000 113 D39 -0.00417 -0.00422 0.000001000.00000 114 D40 -0.00908 -0.01859 0.000001000.00000 115 D41 -0.01811 0.02080 0.000001000.00000 116 D42 -0.00077 0.00959 0.000001000.00000 117 D43 -0.00569 -0.00478 0.000001000.00000 118 D44 -0.04397 -0.09589 0.000001000.00000 119 D45 0.08883 -0.04241 0.000001000.00000 120 D46 0.01700 0.01318 0.000001000.00000 121 D47 -0.05362 -0.08249 0.000001000.00000 122 D48 0.07918 -0.02900 0.000001000.00000 123 D49 0.00735 0.02659 0.000001000.00000 124 D50 -0.04312 -0.07364 0.000001000.00000 125 D51 0.08968 -0.02016 0.000001000.00000 126 D52 0.01785 0.03543 0.000001000.00000 127 D53 0.03243 -0.01215 0.000001000.00000 128 D54 0.01809 -0.01994 0.000001000.00000 129 D55 0.01389 -0.00981 0.000001000.00000 130 D56 -0.03116 0.00467 0.000001000.00000 131 D57 -0.04550 -0.00312 0.000001000.00000 132 D58 -0.04970 0.00701 0.000001000.00000 133 D59 -0.00141 -0.00002 0.000001000.00000 134 D60 -0.01575 -0.00781 0.000001000.00000 135 D61 -0.01995 0.00232 0.000001000.00000 136 D62 -0.00312 -0.00215 0.000001000.00000 137 D63 -0.01641 -0.08025 0.000001000.00000 138 D64 0.04329 0.06902 0.000001000.00000 139 D65 0.01087 0.07163 0.000001000.00000 140 D66 -0.00243 -0.00647 0.000001000.00000 141 D67 0.05728 0.14280 0.000001000.00000 142 D68 -0.03862 -0.07713 0.000001000.00000 143 D69 -0.05192 -0.15523 0.000001000.00000 144 D70 0.00779 -0.00596 0.000001000.00000 145 D71 -0.06820 0.03456 0.000001000.00000 146 D72 -0.06639 0.01891 0.000001000.00000 147 D73 0.01214 -0.01346 0.000001000.00000 148 D74 0.01395 -0.02912 0.000001000.00000 149 D75 0.06608 0.12469 0.000001000.00000 150 D76 0.06790 0.10903 0.000001000.00000 151 D77 -0.02792 -0.00640 0.000001000.00000 152 D78 -0.03173 -0.06653 0.000001000.00000 153 D79 -0.00806 0.02394 0.000001000.00000 154 D80 -0.01187 -0.03620 0.000001000.00000 155 D81 -0.05900 -0.11169 0.000001000.00000 156 D82 -0.06281 -0.17182 0.000001000.00000 157 D83 0.01686 -0.03518 0.000001000.00000 158 D84 0.02014 0.01818 0.000001000.00000 159 D85 -0.01871 0.03217 0.000001000.00000 160 D86 -0.02023 0.04614 0.000001000.00000 RFO step: Lambda0=7.944827840D-06 Lambda=-1.43519386D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01176553 RMS(Int)= 0.00010072 Iteration 2 RMS(Cart)= 0.00011614 RMS(Int)= 0.00002269 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002269 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63725 0.00117 0.00000 0.00031 0.00031 2.63756 R2 2.59188 -0.00132 0.00000 -0.00222 -0.00223 2.58965 R3 2.02610 0.00002 0.00000 -0.00006 -0.00006 2.02603 R4 2.59009 -0.00084 0.00000 -0.00212 -0.00212 2.58797 R5 2.02617 0.00001 0.00000 0.00004 0.00004 2.02620 R6 2.86759 0.00019 0.00000 0.00056 0.00057 2.86817 R7 4.24894 -0.00025 0.00000 -0.00481 -0.00481 4.24413 R8 2.02970 -0.00005 0.00000 -0.00024 -0.00024 2.02947 R9 2.94885 -0.00032 0.00000 -0.00124 -0.00123 2.94762 R10 2.05096 -0.00018 0.00000 -0.00036 -0.00036 2.05060 R11 2.04395 -0.00002 0.00000 -0.00013 -0.00013 2.04382 R12 2.86815 0.00016 0.00000 0.00066 0.00066 2.86882 R13 2.04986 0.00023 0.00000 0.00068 0.00068 2.05054 R14 2.04489 -0.00030 0.00000 -0.00096 -0.00096 2.04393 R15 4.20266 0.00028 0.00000 -0.00713 -0.00713 4.19553 R16 2.02990 -0.00009 0.00000 -0.00029 -0.00029 2.02961 R17 2.58814 -0.00041 0.00000 -0.00041 -0.00045 2.58769 R18 2.80196 -0.00071 0.00000 -0.00103 -0.00107 2.80089 R19 2.01322 -0.00003 0.00000 0.00012 0.00012 2.01333 R20 2.79755 -0.00039 0.00000 -0.00062 -0.00060 2.79695 R21 2.01238 -0.00009 0.00000 0.00011 0.00011 2.01249 R22 2.63853 -0.00068 0.00000 -0.00155 -0.00151 2.63703 R23 2.25161 0.00015 0.00000 0.00015 0.00015 2.25176 R24 2.63380 -0.00036 0.00000 -0.00150 -0.00150 2.63231 R25 2.25214 -0.00029 0.00000 -0.00028 -0.00028 2.25186 A1 2.07359 -0.00007 0.00000 0.00201 0.00199 2.07559 A2 2.08614 0.00006 0.00000 0.00039 0.00040 2.08655 A3 2.09626 0.00000 0.00000 -0.00194 -0.00194 2.09432 A4 2.07724 0.00000 0.00000 0.00034 0.00033 2.07757 A5 2.08527 0.00006 0.00000 0.00107 0.00107 2.08634 A6 2.09378 -0.00008 0.00000 -0.00100 -0.00099 2.09279 A7 2.10209 0.00008 0.00000 -0.00081 -0.00082 2.10127 A8 1.70613 -0.00020 0.00000 -0.00501 -0.00500 1.70114 A9 2.08015 -0.00009 0.00000 0.00081 0.00080 2.08095 A10 1.62645 0.00013 0.00000 0.00312 0.00309 1.62954 A11 2.03404 0.00004 0.00000 0.00088 0.00090 2.03494 A12 1.72150 -0.00002 0.00000 -0.00024 -0.00024 1.72126 A13 1.96270 -0.00023 0.00000 0.00033 0.00026 1.96296 A14 1.86459 0.00034 0.00000 0.00184 0.00186 1.86645 A15 1.93023 0.00005 0.00000 0.00054 0.00056 1.93079 A16 1.89955 -0.00015 0.00000 -0.00225 -0.00224 1.89732 A17 1.93993 0.00006 0.00000 -0.00010 -0.00008 1.93985 A18 1.86220 -0.00006 0.00000 -0.00039 -0.00040 1.86180 A19 1.96331 0.00030 0.00000 0.00178 0.00170 1.96501 A20 1.89687 -0.00009 0.00000 0.00195 0.00195 1.89882 A21 1.94232 -0.00032 0.00000 -0.00540 -0.00538 1.93694 A22 1.85861 0.00009 0.00000 0.00500 0.00501 1.86362 A23 1.93395 -0.00006 0.00000 -0.00304 -0.00302 1.93093 A24 1.86368 0.00009 0.00000 0.00025 0.00025 1.86393 A25 2.09122 0.00001 0.00000 0.00277 0.00273 2.09395 A26 1.71212 -0.00010 0.00000 -0.00502 -0.00500 1.70711 A27 2.08279 -0.00013 0.00000 -0.00197 -0.00198 2.08080 A28 1.64863 -0.00006 0.00000 -0.00430 -0.00431 1.64433 A29 2.03279 0.00019 0.00000 0.00253 0.00255 2.03533 A30 1.71685 -0.00002 0.00000 0.00146 0.00146 1.71830 A31 1.88690 -0.00011 0.00000 0.00001 0.00000 1.88690 A32 1.65220 -0.00047 0.00000 -0.00669 -0.00664 1.64556 A33 1.55898 0.00016 0.00000 0.00078 0.00078 1.55976 A34 1.88565 0.00020 0.00000 0.00186 0.00180 1.88745 A35 2.21754 -0.00021 0.00000 -0.00295 -0.00294 2.21460 A36 2.09754 0.00018 0.00000 0.00355 0.00358 2.10112 A37 1.86878 0.00020 0.00000 0.00189 0.00188 1.87066 A38 1.64481 0.00008 0.00000 0.00467 0.00469 1.64950 A39 1.55479 -0.00011 0.00000 0.00299 0.00299 1.55778 A40 1.89066 -0.00021 0.00000 -0.00153 -0.00157 1.88909 A41 2.21708 0.00007 0.00000 0.00071 0.00069 2.21776 A42 2.10559 0.00008 0.00000 -0.00306 -0.00305 2.10253 A43 1.85127 0.00006 0.00000 0.00143 0.00137 1.85264 A44 2.29506 -0.00024 0.00000 -0.00117 -0.00118 2.29388 A45 2.13684 0.00018 0.00000 -0.00032 -0.00033 2.13651 A46 1.93118 0.00005 0.00000 0.00124 0.00117 1.93234 A47 1.85246 -0.00010 0.00000 0.00063 0.00051 1.85297 A48 2.29091 0.00006 0.00000 -0.00029 -0.00023 2.29068 A49 2.13980 0.00004 0.00000 -0.00034 -0.00028 2.13952 D1 -0.00509 0.00000 0.00000 0.00379 0.00380 -0.00129 D2 -2.89963 0.00008 0.00000 0.00207 0.00207 -2.89756 D3 2.88845 -0.00001 0.00000 0.00557 0.00558 2.89403 D4 -0.00609 0.00007 0.00000 0.00385 0.00385 -0.00224 D5 -0.60678 0.00017 0.00000 0.00823 0.00824 -0.59854 D6 1.13694 0.00004 0.00000 0.00080 0.00079 1.13773 D7 2.95894 -0.00008 0.00000 -0.00115 -0.00114 2.95780 D8 2.78433 0.00017 0.00000 0.00610 0.00611 2.79044 D9 -1.75513 0.00004 0.00000 -0.00134 -0.00135 -1.75648 D10 0.06687 -0.00008 0.00000 -0.00328 -0.00327 0.06360 D11 0.59088 -0.00002 0.00000 -0.00236 -0.00237 0.58851 D12 -1.12557 -0.00007 0.00000 -0.00279 -0.00277 -1.12834 D13 -2.94863 0.00010 0.00000 0.00033 0.00034 -2.94829 D14 -2.79900 -0.00008 0.00000 -0.00033 -0.00033 -2.79933 D15 1.76774 -0.00013 0.00000 -0.00075 -0.00074 1.76700 D16 -0.05532 0.00004 0.00000 0.00237 0.00237 -0.05295 D17 -0.52826 0.00005 0.00000 -0.01093 -0.01093 -0.53919 D18 1.55466 -0.00006 0.00000 -0.01232 -0.01232 1.54234 D19 -2.70843 0.00010 0.00000 -0.01146 -0.01145 -2.71988 D20 1.23317 -0.00009 0.00000 -0.01505 -0.01504 1.21813 D21 -2.96709 -0.00019 0.00000 -0.01643 -0.01643 -2.98353 D22 -0.94700 -0.00004 0.00000 -0.01557 -0.01556 -0.96256 D23 3.00114 -0.00004 0.00000 -0.01356 -0.01355 2.98759 D24 -1.19912 -0.00014 0.00000 -0.01494 -0.01495 -1.21407 D25 0.82097 0.00001 0.00000 -0.01408 -0.01408 0.80689 D26 0.98636 0.00009 0.00000 -0.00363 -0.00363 0.98274 D27 -0.94479 0.00024 0.00000 -0.00403 -0.00401 -0.94880 D28 -3.05070 0.00017 0.00000 -0.00131 -0.00131 -3.05202 D29 -1.13094 0.00001 0.00000 -0.00266 -0.00264 -1.13358 D30 -3.06210 0.00016 0.00000 -0.00307 -0.00302 -3.06511 D31 1.11518 0.00009 0.00000 -0.00035 -0.00032 1.11485 D32 3.10218 -0.00006 0.00000 -0.00415 -0.00414 3.09803 D33 1.17102 0.00009 0.00000 -0.00455 -0.00452 1.16650 D34 -0.93489 0.00002 0.00000 -0.00183 -0.00183 -0.93672 D35 -0.04502 0.00004 0.00000 0.02066 0.02066 -0.02435 D36 2.00863 0.00028 0.00000 0.02916 0.02916 2.03778 D37 -2.22708 0.00014 0.00000 0.02752 0.02753 -2.19955 D38 -2.10744 -0.00014 0.00000 0.01964 0.01965 -2.08779 D39 -0.05380 0.00010 0.00000 0.02814 0.02814 -0.02565 D40 1.99368 -0.00004 0.00000 0.02650 0.02651 2.02020 D41 2.12983 -0.00002 0.00000 0.02154 0.02154 2.15137 D42 -2.09972 0.00022 0.00000 0.03004 0.03004 -2.06968 D43 -0.05224 0.00009 0.00000 0.02841 0.02841 -0.02383 D44 0.59852 -0.00007 0.00000 -0.02117 -0.02118 0.57734 D45 -1.18134 0.00007 0.00000 -0.01326 -0.01326 -1.19460 D46 -2.95543 0.00009 0.00000 -0.01312 -0.01311 -2.96854 D47 -1.47764 -0.00020 0.00000 -0.02774 -0.02775 -1.50539 D48 3.02569 -0.00005 0.00000 -0.01983 -0.01983 3.00586 D49 1.25160 -0.00003 0.00000 -0.01969 -0.01968 1.23192 D50 2.78516 -0.00032 0.00000 -0.02931 -0.02932 2.75584 D51 1.00530 -0.00018 0.00000 -0.02140 -0.02141 0.98390 D52 -0.76879 -0.00016 0.00000 -0.02126 -0.02125 -0.79005 D53 -0.97544 -0.00009 0.00000 -0.00515 -0.00515 -0.98059 D54 0.95676 -0.00007 0.00000 -0.00570 -0.00574 0.95102 D55 3.05516 0.00011 0.00000 -0.00229 -0.00229 3.05286 D56 1.13622 -0.00010 0.00000 -0.00411 -0.00412 1.13210 D57 3.06842 -0.00009 0.00000 -0.00466 -0.00471 3.06371 D58 -1.11637 0.00009 0.00000 -0.00125 -0.00126 -1.11763 D59 -3.09438 0.00008 0.00000 -0.00217 -0.00216 -3.09654 D60 -1.16218 0.00010 0.00000 -0.00272 -0.00275 -1.16493 D61 0.93622 0.00027 0.00000 0.00069 0.00069 0.93692 D62 -0.00763 -0.00010 0.00000 0.00549 0.00550 -0.00213 D63 1.74742 -0.00001 0.00000 0.01088 0.01090 1.75832 D64 -1.79073 -0.00015 0.00000 -0.00043 -0.00042 -1.79116 D65 -1.77622 0.00039 0.00000 0.01227 0.01226 -1.76396 D66 -0.02116 0.00048 0.00000 0.01765 0.01765 -0.00351 D67 2.72386 0.00033 0.00000 0.00634 0.00633 2.73020 D68 1.79667 -0.00009 0.00000 0.00504 0.00504 1.80172 D69 -2.73146 0.00000 0.00000 0.01043 0.01044 -2.72102 D70 0.01357 -0.00014 0.00000 -0.00088 -0.00088 0.01269 D71 -1.82493 -0.00015 0.00000 -0.02336 -0.02336 -1.84829 D72 1.31164 -0.00020 0.00000 -0.02397 -0.02397 1.28767 D73 0.10835 -0.00040 0.00000 -0.02550 -0.02551 0.08284 D74 -3.03826 -0.00045 0.00000 -0.02611 -0.02611 -3.06438 D75 2.85371 -0.00008 0.00000 -0.02072 -0.02072 2.83299 D76 -0.29290 -0.00013 0.00000 -0.02133 -0.02133 -0.31423 D77 1.83867 -0.00020 0.00000 -0.00005 -0.00005 1.83863 D78 -1.29753 0.00015 0.00000 0.01376 0.01375 -1.28378 D79 -0.07340 -0.00040 0.00000 -0.00353 -0.00352 -0.07693 D80 3.07358 -0.00005 0.00000 0.01027 0.01028 3.08386 D81 -2.84844 -0.00027 0.00000 0.00593 0.00593 -2.84251 D82 0.29854 0.00008 0.00000 0.01974 0.01973 0.31827 D83 0.14586 0.00015 0.00000 -0.01312 -0.01313 0.13274 D84 -3.00051 -0.00016 0.00000 -0.02537 -0.02539 -3.02590 D85 -0.15846 0.00014 0.00000 0.02367 0.02367 -0.13479 D86 2.98761 0.00019 0.00000 0.02421 0.02421 3.01182 Item Value Threshold Converged? Maximum Force 0.001316 0.000450 NO RMS Force 0.000241 0.000300 YES Maximum Displacement 0.069571 0.001800 NO RMS Displacement 0.011758 0.001200 NO Predicted change in Energy=-6.929198D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.392723 -1.721164 -2.669315 2 6 0 -4.343676 -0.326557 -2.696606 3 6 0 -4.780525 0.332158 -3.814986 4 6 0 -5.932515 -0.223153 -4.632403 5 6 0 -5.999629 -1.780849 -4.586523 6 6 0 -4.878455 -2.388770 -3.763075 7 6 0 -3.288287 -1.810258 -5.200391 8 6 0 -3.224311 -0.442890 -5.236797 9 6 0 -2.079902 -0.010395 -4.403778 10 8 0 -1.566860 -1.168300 -3.817831 11 6 0 -2.181932 -2.301442 -4.345091 12 1 0 -3.852926 -2.254516 -1.911938 13 1 0 -3.768282 0.196694 -1.958510 14 1 0 -4.581885 1.382732 -3.915973 15 1 0 -6.845759 0.177325 -4.204493 16 1 0 -5.884125 0.135421 -5.651630 17 1 0 -6.930828 -2.076890 -4.114650 18 1 0 -6.008691 -2.197613 -5.584564 19 1 0 -4.762868 -3.455010 -3.820526 20 1 0 -3.730737 -2.449388 -5.928986 21 1 0 -3.615130 0.198142 -5.992104 22 8 0 -1.622690 1.069318 -4.191554 23 8 0 -1.816642 -3.406873 -4.090987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395736 0.000000 3 C 2.383083 1.369495 0.000000 4 C 2.910105 2.506474 1.517768 0.000000 5 C 2.502279 2.903262 2.558570 1.559816 0.000000 6 C 1.370382 2.382451 2.723185 2.560599 1.518112 7 C 2.762981 3.095829 2.955684 3.135834 2.780121 8 C 3.096956 2.778324 2.245896 2.783513 3.148869 9 C 3.359202 2.852905 2.785209 3.865251 4.304900 10 O 3.100040 3.110689 3.546693 4.540459 4.540434 11 C 2.834175 3.360181 3.737586 4.297523 3.860585 12 H 1.072131 2.138590 3.342591 3.981464 3.462095 13 H 2.138539 1.072219 2.118842 3.465527 3.974423 14 H 3.350241 2.113118 1.073947 2.217282 3.530989 15 H 3.460986 2.964463 2.107340 1.085129 2.167101 16 H 3.816464 3.364309 2.151720 1.081546 2.195423 17 H 2.942366 3.430434 3.243010 2.168188 1.085098 18 H 3.367051 3.822751 3.322580 2.193378 1.081600 19 H 2.113887 3.350543 3.787213 3.531588 2.217914 20 H 3.404995 3.915404 3.648020 3.388964 2.719746 21 H 3.915267 3.415611 2.473045 2.719660 3.402630 22 O 4.216288 3.403984 3.264527 4.520998 5.238038 23 O 3.391011 4.221202 4.779240 5.231598 4.515184 6 7 8 9 10 6 C 0.000000 7 C 2.220178 0.000000 8 C 2.948643 1.369347 0.000000 9 C 3.728146 2.309609 1.480084 0.000000 10 O 3.529760 2.299324 2.299311 1.395454 0.000000 11 C 2.760001 1.482168 2.309959 2.294069 1.392956 12 H 2.120483 3.366023 3.838207 3.793278 3.168342 13 H 3.342688 3.842921 3.384101 2.978732 3.188501 14 H 3.786234 3.676726 2.630681 2.904940 3.950668 15 H 3.263431 4.194986 3.816439 4.773715 5.461410 16 H 3.309011 3.275310 2.753387 4.006309 4.868396 17 H 2.105495 3.810254 4.203265 5.280671 5.448467 18 H 2.152160 2.774569 3.309496 4.649039 4.889856 19 H 1.074024 2.604540 3.666858 4.404982 3.929824 20 H 2.451958 1.065411 2.182115 3.316656 3.283371 21 H 3.640971 2.183416 1.064965 2.218827 3.284819 22 O 4.768855 3.476194 2.438135 1.191580 2.269300 23 O 3.243264 2.438380 3.475573 3.420995 2.268967 11 12 13 14 15 11 C 0.000000 12 H 2.952060 0.000000 13 H 3.801705 2.453112 0.000000 14 H 4.417812 4.216291 2.429053 0.000000 15 H 5.283497 4.486280 3.809945 2.580965 0.000000 16 H 4.620777 4.880867 4.256722 2.502822 1.738017 17 H 4.759784 3.789061 4.451946 4.186406 2.257608 18 H 4.023823 4.258960 4.888804 4.199863 2.871517 19 H 2.875260 2.431439 4.217967 4.842067 4.204726 20 H 2.220227 4.023628 4.771566 4.411556 4.424575 21 H 3.318829 4.766532 4.036501 2.578409 3.692283 22 O 3.420285 4.606352 3.217378 2.988480 5.298705 23 O 1.191630 3.197286 4.619745 5.533310 6.176681 16 17 18 19 20 16 H 0.000000 17 H 2.890020 0.000000 18 H 2.337320 1.739413 0.000000 19 H 4.183462 2.585686 2.498989 0.000000 20 H 3.375684 3.697452 2.317561 2.553855 0.000000 21 H 2.295254 4.437844 3.410992 4.402110 2.650804 22 O 4.600415 6.170971 5.643609 5.519776 4.454642 23 O 5.614969 5.284347 4.611546 2.959006 2.821131 21 22 23 21 H 0.000000 22 O 2.823251 0.000000 23 O 4.454766 4.481520 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.807524 -0.698208 1.429594 2 6 0 -0.817512 0.697486 1.433899 3 6 0 -1.263676 1.362439 0.322912 4 6 0 -2.377424 0.777711 -0.526369 5 6 0 -2.378839 -0.782070 -0.516001 6 6 0 -1.246403 -1.360674 0.313138 7 6 0 0.340975 -0.682958 -1.083329 8 6 0 0.347211 0.686365 -1.088477 9 6 0 1.458365 1.147744 -0.226437 10 8 0 2.010627 -0.000492 0.342642 11 6 0 1.453112 -1.146310 -0.220034 12 1 0 -0.257955 -1.225380 2.184265 13 1 0 -0.277094 1.227641 2.193200 14 1 0 -1.108359 2.422491 0.248559 15 1 0 -3.313785 1.129418 -0.105613 16 1 0 -2.327686 1.161108 -1.536455 17 1 0 -3.304174 -1.127839 -0.066961 18 1 0 -2.353799 -1.176028 -1.522991 19 1 0 -1.084560 -2.419496 0.234212 20 1 0 -0.061855 -1.323462 -1.833385 21 1 0 -0.058158 1.327339 -1.836126 22 8 0 1.865617 2.240696 0.017416 23 8 0 1.860971 -2.240821 0.015932 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2368200 0.8957516 0.6725400 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.7577841740 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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. NBasis= 137 RedAO= T EigKep= 2.91D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\new\Files\endo_opt+freq_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.002812 -0.001318 0.002982 Ang= -0.49 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+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. Keep R1 ints in memory in canonical form, NReq=46075041. 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) = -605.610315516 A.U. after 12 cycles NFock= 12 Conv=0.60D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000510821 -0.000817325 0.000592874 2 6 -0.000254380 0.001016758 0.000616521 3 6 0.000122032 -0.000379844 -0.000762936 4 6 -0.000161730 0.000120206 0.000486591 5 6 0.000008077 -0.000288023 -0.000206044 6 6 -0.000763886 0.000541306 0.000255918 7 6 0.001001404 -0.000363128 -0.000825418 8 6 0.000321230 0.000096650 -0.000199291 9 6 -0.000626423 -0.000216204 0.001420114 10 8 -0.000659425 0.000298828 0.000144818 11 6 0.000681894 0.000212071 -0.001334347 12 1 0.000137533 0.000084510 0.000049207 13 1 0.000186124 -0.000158282 -0.000038765 14 1 0.000093878 -0.000001992 -0.000006407 15 1 0.000129227 0.000089770 0.000128717 16 1 -0.000008647 -0.000047980 -0.000052654 17 1 0.000071988 0.000017729 -0.000085632 18 1 -0.000041821 -0.000131034 -0.000076537 19 1 0.000146716 0.000043906 -0.000023804 20 1 -0.000115238 0.000053762 0.000204609 21 1 -0.000220209 -0.000043427 0.000124209 22 8 0.000515054 0.000135770 -0.000670719 23 8 -0.000052574 -0.000264027 0.000258974 ------------------------------------------------------------------- Cartesian Forces: Max 0.001420114 RMS 0.000439176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001077620 RMS 0.000177125 Search for a saddle point. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05198 0.00130 0.00911 0.01180 0.01580 Eigenvalues --- 0.01752 0.01834 0.02144 0.02235 0.02817 Eigenvalues --- 0.02880 0.03436 0.03580 0.03617 0.04328 Eigenvalues --- 0.04746 0.04979 0.05154 0.05628 0.06190 Eigenvalues --- 0.07243 0.07341 0.07482 0.07759 0.08236 Eigenvalues --- 0.08374 0.08748 0.09552 0.10465 0.10867 Eigenvalues --- 0.11187 0.12613 0.12961 0.14333 0.15472 Eigenvalues --- 0.15672 0.20201 0.22171 0.23952 0.24677 Eigenvalues --- 0.24996 0.25094 0.25795 0.28439 0.28970 Eigenvalues --- 0.32155 0.35509 0.35521 0.35778 0.35782 Eigenvalues --- 0.35806 0.35809 0.36024 0.36034 0.37107 Eigenvalues --- 0.37114 0.38751 0.39316 0.42860 0.45199 Eigenvalues --- 0.47126 1.10363 1.104221000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R15 D69 R1 D82 1 0.57269 0.56080 -0.15905 0.15626 -0.15574 D67 D14 D8 R17 D11 1 0.14639 -0.12388 0.12209 -0.11744 -0.11376 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.17783 0.15626 0.00066 -0.05198 2 R2 0.14127 -0.08612 0.00017 0.00130 3 R3 0.00019 0.00232 0.00000 0.00911 4 R4 0.13429 -0.08831 0.00026 0.01180 5 R5 0.00021 0.00148 -0.00038 0.01580 6 R6 -0.03381 -0.00172 0.00010 0.01752 7 R7 -0.66537 0.57269 0.00034 0.01834 8 R8 -0.00097 -0.00005 0.00015 0.02144 9 R9 0.00311 0.00704 0.00007 0.02235 10 R10 0.00059 0.00106 -0.00021 0.02817 11 R11 -0.00042 0.00179 0.00008 0.02880 12 R12 -0.02453 0.00120 -0.00018 0.03436 13 R13 0.00059 0.00060 0.00009 0.03580 14 R14 -0.00041 0.00260 -0.00005 0.03617 15 R15 -0.54289 0.56080 -0.00016 0.04328 16 R16 -0.00096 -0.00087 -0.00073 0.04746 17 R17 0.14810 -0.11744 -0.00061 0.04979 18 R18 -0.03427 0.00043 -0.00001 0.05154 19 R19 -0.00275 -0.00657 0.00000 0.05628 20 R20 -0.03136 0.00432 0.00052 0.06190 21 R21 -0.00283 -0.00715 -0.00007 0.07243 22 R22 0.00554 -0.00335 -0.00009 0.07341 23 R23 0.00037 -0.00342 0.00032 0.07482 24 R24 0.00345 -0.00439 0.00049 0.07759 25 R25 0.00038 -0.00237 0.00021 0.08236 26 A1 0.03402 0.00798 -0.00009 0.08374 27 A2 -0.01007 -0.01951 0.00038 0.08748 28 A3 -0.02821 0.00805 0.00010 0.09552 29 A4 0.02739 0.00500 -0.00090 0.10465 30 A5 -0.00786 -0.01507 0.00015 0.10867 31 A6 -0.02345 0.00832 -0.00001 0.11187 32 A7 -0.02448 0.03180 -0.00037 0.12613 33 A8 -0.03109 -0.03911 0.00001 0.12961 34 A9 0.02544 -0.00094 0.00010 0.14333 35 A10 0.00259 -0.04788 -0.00001 0.15472 36 A11 0.01916 0.00756 -0.00023 0.15672 37 A12 -0.02440 -0.01182 -0.00038 0.20201 38 A13 0.01628 0.01794 -0.00016 0.22171 39 A14 0.00501 -0.00873 -0.00021 0.23952 40 A15 -0.01824 0.00595 -0.00015 0.24677 41 A16 -0.00284 -0.00937 0.00014 0.24996 42 A17 0.00139 -0.00219 0.00008 0.25094 43 A18 -0.00214 -0.00552 -0.00023 0.25795 44 A19 0.02668 0.01779 0.00018 0.28439 45 A20 -0.00675 -0.01258 -0.00006 0.28970 46 A21 -0.00071 0.00240 0.00034 0.32155 47 A22 0.00496 -0.01138 0.00002 0.35509 48 A23 -0.02462 0.00713 0.00011 0.35521 49 A24 -0.00046 -0.00565 -0.00009 0.35778 50 A25 -0.03901 0.03061 -0.00010 0.35782 51 A26 -0.08619 -0.02919 -0.00006 0.35806 52 A27 0.03428 0.00412 0.00008 0.35809 53 A28 -0.04154 -0.04638 0.00003 0.36024 54 A29 0.02494 0.00939 -0.00005 0.36034 55 A30 0.07877 -0.03337 0.00005 0.37107 56 A31 0.09216 -0.02492 0.00002 0.37114 57 A32 -0.03905 -0.06319 0.00044 0.38751 58 A33 -0.09665 -0.05431 -0.00005 0.39316 59 A34 -0.01757 0.02063 0.00046 0.42860 60 A35 0.03241 0.02366 -0.00033 0.45199 61 A36 0.00550 0.01610 0.00036 0.47126 62 A37 -0.01376 -0.00627 0.00007 1.10363 63 A38 0.00295 -0.07409 0.00035 1.10422 64 A39 -0.03057 -0.05421 0.000001000.00000 65 A40 -0.02900 0.01444 0.000001000.00000 66 A41 0.01429 0.01600 0.000001000.00000 67 A42 0.03464 0.02459 0.000001000.00000 68 A43 0.02581 -0.00631 0.000001000.00000 69 A44 -0.02578 0.00311 0.000001000.00000 70 A45 0.00000 0.00418 0.000001000.00000 71 A46 -0.00241 -0.01089 0.000001000.00000 72 A47 0.02080 -0.00813 0.000001000.00000 73 A48 -0.02353 0.00297 0.000001000.00000 74 A49 0.00274 0.00508 0.000001000.00000 75 D1 0.00380 0.01122 0.000001000.00000 76 D2 0.02496 0.01797 0.000001000.00000 77 D3 -0.01943 -0.00333 0.000001000.00000 78 D4 0.00173 0.00342 0.000001000.00000 79 D5 0.04502 0.10351 0.000001000.00000 80 D6 -0.06548 0.03834 0.000001000.00000 81 D7 -0.01551 -0.01775 0.000001000.00000 82 D8 0.06570 0.12209 0.000001000.00000 83 D9 -0.04480 0.05692 0.000001000.00000 84 D10 0.00516 0.00083 0.000001000.00000 85 D11 -0.04569 -0.11376 0.000001000.00000 86 D12 -0.02436 -0.04030 0.000001000.00000 87 D13 0.01633 -0.00221 0.000001000.00000 88 D14 -0.06466 -0.12388 0.000001000.00000 89 D15 -0.04333 -0.05042 0.000001000.00000 90 D16 -0.00264 -0.01233 0.000001000.00000 91 D17 0.04828 0.09102 0.000001000.00000 92 D18 0.05748 0.08431 0.000001000.00000 93 D19 0.04827 0.07591 0.000001000.00000 94 D20 0.00926 0.02151 0.000001000.00000 95 D21 0.01845 0.01479 0.000001000.00000 96 D22 0.00925 0.00640 0.000001000.00000 97 D23 -0.01388 -0.01565 0.000001000.00000 98 D24 -0.00468 -0.02236 0.000001000.00000 99 D25 -0.01389 -0.03076 0.000001000.00000 100 D26 -0.01077 0.01342 0.000001000.00000 101 D27 0.02185 0.02598 0.000001000.00000 102 D28 -0.01045 0.00817 0.000001000.00000 103 D29 0.01831 -0.00414 0.000001000.00000 104 D30 0.05092 0.00842 0.000001000.00000 105 D31 0.01862 -0.00939 0.000001000.00000 106 D32 0.00176 -0.00049 0.000001000.00000 107 D33 0.03437 0.01207 0.000001000.00000 108 D34 0.00207 -0.00574 0.000001000.00000 109 D35 -0.00536 0.01109 0.000001000.00000 110 D36 0.01263 -0.00045 0.000001000.00000 111 D37 0.00757 -0.01357 0.000001000.00000 112 D38 -0.01959 0.01714 0.000001000.00000 113 D39 -0.00160 0.00560 0.000001000.00000 114 D40 -0.00667 -0.00752 0.000001000.00000 115 D41 -0.01605 0.03083 0.000001000.00000 116 D42 0.00193 0.01929 0.000001000.00000 117 D43 -0.00313 0.00617 0.000001000.00000 118 D44 -0.04568 -0.10540 0.000001000.00000 119 D45 0.08779 -0.04914 0.000001000.00000 120 D46 0.01601 0.01141 0.000001000.00000 121 D47 -0.05606 -0.09290 0.000001000.00000 122 D48 0.07741 -0.03664 0.000001000.00000 123 D49 0.00563 0.02391 0.000001000.00000 124 D50 -0.04557 -0.08345 0.000001000.00000 125 D51 0.08790 -0.02719 0.000001000.00000 126 D52 0.01611 0.03336 0.000001000.00000 127 D53 0.03188 -0.01614 0.000001000.00000 128 D54 0.01705 -0.02297 0.000001000.00000 129 D55 0.01358 -0.01316 0.000001000.00000 130 D56 -0.03106 0.00079 0.000001000.00000 131 D57 -0.04590 -0.00605 0.000001000.00000 132 D58 -0.04937 0.00376 0.000001000.00000 133 D59 -0.00141 -0.00456 0.000001000.00000 134 D60 -0.01624 -0.01140 0.000001000.00000 135 D61 -0.01971 -0.00158 0.000001000.00000 136 D62 -0.00217 0.00325 0.000001000.00000 137 D63 -0.01527 -0.07664 0.000001000.00000 138 D64 0.04358 0.07362 0.000001000.00000 139 D65 0.01212 0.07602 0.000001000.00000 140 D66 -0.00098 -0.00388 0.000001000.00000 141 D67 0.05787 0.14639 0.000001000.00000 142 D68 -0.03792 -0.07915 0.000001000.00000 143 D69 -0.05102 -0.15905 0.000001000.00000 144 D70 0.00783 -0.00879 0.000001000.00000 145 D71 -0.07042 0.01224 0.000001000.00000 146 D72 -0.06862 -0.00445 0.000001000.00000 147 D73 0.01001 -0.03418 0.000001000.00000 148 D74 0.01181 -0.05087 0.000001000.00000 149 D75 0.06447 0.11111 0.000001000.00000 150 D76 0.06626 0.09442 0.000001000.00000 151 D77 -0.02792 0.00862 0.000001000.00000 152 D78 -0.03053 -0.05124 0.000001000.00000 153 D79 -0.00842 0.04045 0.000001000.00000 154 D80 -0.01103 -0.01940 0.000001000.00000 155 D81 -0.05840 -0.09589 0.000001000.00000 156 D82 -0.06101 -0.15574 0.000001000.00000 157 D83 0.01613 -0.06558 0.000001000.00000 158 D84 0.01806 -0.01242 0.000001000.00000 159 D85 -0.01641 0.06355 0.000001000.00000 160 D86 -0.01791 0.07845 0.000001000.00000 RFO step: Lambda0=8.343058536D-06 Lambda=-9.09559079D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01018212 RMS(Int)= 0.00007515 Iteration 2 RMS(Cart)= 0.00008885 RMS(Int)= 0.00002064 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63756 0.00054 0.00000 -0.00031 -0.00030 2.63726 R2 2.58965 0.00034 0.00000 0.00366 0.00367 2.59332 R3 2.02603 0.00006 0.00000 0.00010 0.00010 2.02613 R4 2.58797 0.00024 0.00000 0.00250 0.00250 2.59047 R5 2.02620 0.00000 0.00000 0.00002 0.00002 2.02622 R6 2.86817 -0.00015 0.00000 -0.00045 -0.00046 2.86770 R7 4.24413 0.00007 0.00000 -0.00918 -0.00919 4.23494 R8 2.02947 0.00002 0.00000 0.00015 0.00015 2.02962 R9 2.94762 0.00010 0.00000 0.00061 0.00061 2.94824 R10 2.05060 -0.00002 0.00000 0.00000 0.00000 2.05060 R11 2.04382 0.00003 0.00000 0.00009 0.00009 2.04391 R12 2.86882 -0.00009 0.00000 0.00016 0.00017 2.86899 R13 2.05054 -0.00010 0.00000 -0.00061 -0.00061 2.04993 R14 2.04393 0.00012 0.00000 0.00055 0.00055 2.04448 R15 4.19553 0.00108 0.00000 -0.00155 -0.00154 4.19398 R16 2.02961 -0.00003 0.00000 0.00002 0.00002 2.02963 R17 2.58769 0.00012 0.00000 0.00238 0.00236 2.59005 R18 2.80089 -0.00025 0.00000 0.00029 0.00029 2.80118 R19 2.01333 -0.00012 0.00000 -0.00011 -0.00011 2.01322 R20 2.79695 0.00003 0.00000 0.00029 0.00029 2.79724 R21 2.01249 -0.00003 0.00000 0.00024 0.00024 2.01273 R22 2.63703 -0.00036 0.00000 -0.00002 -0.00001 2.63702 R23 2.25176 0.00020 0.00000 0.00033 0.00033 2.25209 R24 2.63231 0.00007 0.00000 0.00021 0.00022 2.63252 R25 2.25186 0.00028 0.00000 0.00050 0.00050 2.25235 A1 2.07559 -0.00010 0.00000 -0.00122 -0.00125 2.07433 A2 2.08655 -0.00010 0.00000 -0.00068 -0.00067 2.08587 A3 2.09432 0.00016 0.00000 0.00026 0.00026 2.09458 A4 2.07757 -0.00022 0.00000 -0.00299 -0.00303 2.07455 A5 2.08634 -0.00005 0.00000 0.00004 0.00006 2.08640 A6 2.09279 0.00024 0.00000 0.00237 0.00238 2.09517 A7 2.10127 0.00001 0.00000 -0.00353 -0.00361 2.09765 A8 1.70114 0.00032 0.00000 0.00553 0.00555 1.70669 A9 2.08095 -0.00009 0.00000 -0.00063 -0.00064 2.08032 A10 1.62954 -0.00007 0.00000 0.00781 0.00781 1.63735 A11 2.03494 0.00003 0.00000 -0.00022 -0.00021 2.03473 A12 1.72126 -0.00013 0.00000 -0.00207 -0.00207 1.71918 A13 1.96296 0.00019 0.00000 0.00018 0.00005 1.96302 A14 1.86645 -0.00015 0.00000 -0.00427 -0.00424 1.86221 A15 1.93079 -0.00005 0.00000 0.00183 0.00188 1.93267 A16 1.89732 0.00012 0.00000 0.00095 0.00099 1.89831 A17 1.93985 -0.00018 0.00000 0.00055 0.00058 1.94043 A18 1.86180 0.00006 0.00000 0.00057 0.00055 1.86235 A19 1.96501 -0.00016 0.00000 -0.00263 -0.00273 1.96227 A20 1.89882 0.00006 0.00000 0.00082 0.00085 1.89966 A21 1.93694 0.00008 0.00000 0.00187 0.00190 1.93884 A22 1.86362 0.00000 0.00000 0.00223 0.00226 1.86588 A23 1.93093 0.00008 0.00000 -0.00106 -0.00104 1.92989 A24 1.86393 -0.00006 0.00000 -0.00110 -0.00112 1.86282 A25 2.09395 0.00010 0.00000 0.00177 0.00174 2.09569 A26 1.70711 0.00025 0.00000 0.00651 0.00652 1.71364 A27 2.08080 -0.00012 0.00000 -0.00135 -0.00135 2.07946 A28 1.64433 -0.00006 0.00000 -0.00254 -0.00256 1.64176 A29 2.03533 -0.00002 0.00000 -0.00169 -0.00167 2.03366 A30 1.71830 -0.00011 0.00000 -0.00098 -0.00098 1.71732 A31 1.88690 -0.00037 0.00000 -0.00370 -0.00372 1.88318 A32 1.64556 0.00032 0.00000 0.00811 0.00812 1.65368 A33 1.55976 0.00008 0.00000 0.00142 0.00143 1.56120 A34 1.88745 -0.00004 0.00000 -0.00010 -0.00009 1.88736 A35 2.21460 0.00006 0.00000 -0.00058 -0.00059 2.21401 A36 2.10112 -0.00003 0.00000 -0.00160 -0.00162 2.09951 A37 1.87066 0.00028 0.00000 0.00220 0.00218 1.87285 A38 1.64950 -0.00013 0.00000 0.00071 0.00072 1.65022 A39 1.55778 -0.00017 0.00000 0.00053 0.00054 1.55832 A40 1.88909 0.00003 0.00000 -0.00009 -0.00009 1.88900 A41 2.21776 -0.00010 0.00000 -0.00128 -0.00129 2.21648 A42 2.10253 0.00008 0.00000 -0.00001 -0.00001 2.10252 A43 1.85264 -0.00012 0.00000 -0.00117 -0.00119 1.85145 A44 2.29388 -0.00005 0.00000 0.00027 0.00025 2.29412 A45 2.13651 0.00018 0.00000 0.00111 0.00109 2.13759 A46 1.93234 0.00018 0.00000 0.00127 0.00127 1.93362 A47 1.85297 -0.00008 0.00000 -0.00128 -0.00132 1.85165 A48 2.29068 0.00005 0.00000 0.00058 0.00056 2.29124 A49 2.13952 0.00002 0.00000 0.00064 0.00062 2.14014 D1 -0.00129 0.00004 0.00000 0.00843 0.00841 0.00712 D2 -2.89756 0.00013 0.00000 0.01077 0.01074 -2.88682 D3 2.89403 -0.00009 0.00000 0.00103 0.00103 2.89506 D4 -0.00224 0.00000 0.00000 0.00337 0.00336 0.00112 D5 -0.59854 -0.00022 0.00000 -0.00840 -0.00838 -0.60692 D6 1.13773 -0.00011 0.00000 -0.00701 -0.00701 1.13072 D7 2.95780 -0.00012 0.00000 -0.00457 -0.00456 2.95325 D8 2.79044 -0.00004 0.00000 -0.00083 -0.00083 2.78962 D9 -1.75648 0.00006 0.00000 0.00055 0.00054 -1.75593 D10 0.06360 0.00006 0.00000 0.00300 0.00300 0.06660 D11 0.58851 0.00013 0.00000 0.00936 0.00931 0.59783 D12 -1.12834 0.00002 0.00000 -0.00247 -0.00248 -1.13082 D13 -2.94829 0.00000 0.00000 -0.00323 -0.00325 -2.95154 D14 -2.79933 0.00000 0.00000 0.00668 0.00664 -2.79269 D15 1.76700 -0.00011 0.00000 -0.00515 -0.00515 1.76185 D16 -0.05295 -0.00013 0.00000 -0.00591 -0.00592 -0.05887 D17 -0.53919 -0.00030 0.00000 -0.02804 -0.02804 -0.56723 D18 1.54234 -0.00014 0.00000 -0.02952 -0.02952 1.51282 D19 -2.71988 -0.00018 0.00000 -0.03030 -0.03029 -2.75017 D20 1.21813 0.00003 0.00000 -0.01741 -0.01744 1.20069 D21 -2.98353 0.00019 0.00000 -0.01889 -0.01891 -3.00244 D22 -0.96256 0.00015 0.00000 -0.01968 -0.01968 -0.98225 D23 2.98759 -0.00015 0.00000 -0.01571 -0.01573 2.97186 D24 -1.21407 0.00001 0.00000 -0.01719 -0.01720 -1.23127 D25 0.80689 -0.00003 0.00000 -0.01797 -0.01797 0.78892 D26 0.98274 0.00007 0.00000 -0.00334 -0.00333 0.97941 D27 -0.94880 0.00003 0.00000 -0.00394 -0.00394 -0.95274 D28 -3.05202 -0.00003 0.00000 -0.00399 -0.00399 -3.05601 D29 -1.13358 0.00003 0.00000 -0.00204 -0.00202 -1.13560 D30 -3.06511 -0.00001 0.00000 -0.00264 -0.00262 -3.06774 D31 1.11485 -0.00007 0.00000 -0.00269 -0.00268 1.11218 D32 3.09803 0.00003 0.00000 -0.00308 -0.00308 3.09495 D33 1.16650 -0.00001 0.00000 -0.00369 -0.00369 1.16281 D34 -0.93672 -0.00007 0.00000 -0.00374 -0.00374 -0.94046 D35 -0.02435 0.00011 0.00000 0.02645 0.02643 0.00208 D36 2.03778 0.00005 0.00000 0.02815 0.02814 2.06592 D37 -2.19955 0.00006 0.00000 0.02839 0.02840 -2.17116 D38 -2.08779 0.00010 0.00000 0.03101 0.03101 -2.05678 D39 -0.02565 0.00004 0.00000 0.03272 0.03271 0.00706 D40 2.02020 0.00005 0.00000 0.03296 0.03297 2.05317 D41 2.15137 0.00006 0.00000 0.02942 0.02940 2.18077 D42 -2.06968 0.00000 0.00000 0.03112 0.03110 -2.03858 D43 -0.02383 0.00001 0.00000 0.03137 0.03136 0.00753 D44 0.57734 0.00014 0.00000 -0.01096 -0.01096 0.56639 D45 -1.19460 -0.00014 0.00000 -0.01738 -0.01738 -1.21198 D46 -2.96854 0.00001 0.00000 -0.01464 -0.01464 -2.98318 D47 -1.50539 0.00016 0.00000 -0.01188 -0.01187 -1.51726 D48 3.00586 -0.00012 0.00000 -0.01830 -0.01830 2.98756 D49 1.23192 0.00004 0.00000 -0.01556 -0.01555 1.21636 D50 2.75584 0.00018 0.00000 -0.01128 -0.01129 2.74455 D51 0.98390 -0.00009 0.00000 -0.01770 -0.01771 0.96618 D52 -0.79005 0.00006 0.00000 -0.01496 -0.01497 -0.80501 D53 -0.98059 -0.00006 0.00000 -0.00300 -0.00299 -0.98359 D54 0.95102 -0.00006 0.00000 -0.00079 -0.00080 0.95022 D55 3.05286 -0.00007 0.00000 -0.00203 -0.00202 3.05084 D56 1.13210 0.00007 0.00000 -0.00061 -0.00064 1.13147 D57 3.06371 0.00008 0.00000 0.00160 0.00156 3.06527 D58 -1.11763 0.00006 0.00000 0.00036 0.00034 -1.11729 D59 -3.09654 0.00002 0.00000 -0.00302 -0.00303 -3.09956 D60 -1.16493 0.00003 0.00000 -0.00081 -0.00083 -1.16576 D61 0.93692 0.00001 0.00000 -0.00205 -0.00205 0.93487 D62 -0.00213 0.00005 0.00000 0.00497 0.00496 0.00283 D63 1.75832 0.00003 0.00000 0.00659 0.00660 1.76492 D64 -1.79116 0.00009 0.00000 0.00301 0.00302 -1.78813 D65 -1.76396 -0.00015 0.00000 -0.00264 -0.00265 -1.76661 D66 -0.00351 -0.00017 0.00000 -0.00101 -0.00102 -0.00453 D67 2.73020 -0.00011 0.00000 -0.00459 -0.00459 2.72561 D68 1.80172 -0.00012 0.00000 0.00345 0.00344 1.80516 D69 -2.72102 -0.00015 0.00000 0.00508 0.00508 -2.71594 D70 0.01269 -0.00009 0.00000 0.00150 0.00150 0.01420 D71 -1.84829 0.00051 0.00000 0.00698 0.00698 -1.84131 D72 1.28767 0.00010 0.00000 -0.00634 -0.00634 1.28133 D73 0.08284 0.00022 0.00000 0.00607 0.00606 0.08890 D74 -3.06438 -0.00019 0.00000 -0.00726 -0.00726 -3.07164 D75 2.83299 0.00023 0.00000 0.00070 0.00070 2.83369 D76 -0.31423 -0.00018 0.00000 -0.01262 -0.01262 -0.32685 D77 1.83863 0.00030 0.00000 -0.00179 -0.00180 1.83683 D78 -1.28378 -0.00014 0.00000 -0.01428 -0.01428 -1.29806 D79 -0.07693 0.00005 0.00000 -0.00440 -0.00440 -0.08132 D80 3.08386 -0.00040 0.00000 -0.01689 -0.01688 3.06698 D81 -2.84251 0.00004 0.00000 -0.00075 -0.00075 -2.84326 D82 0.31827 -0.00041 0.00000 -0.01324 -0.01323 0.30504 D83 0.13274 0.00011 0.00000 0.00863 0.00863 0.14137 D84 -3.02590 0.00050 0.00000 0.01971 0.01972 -3.00618 D85 -0.13479 -0.00022 0.00000 -0.00922 -0.00922 -0.14401 D86 3.01182 0.00015 0.00000 0.00267 0.00266 3.01449 Item Value Threshold Converged? Maximum Force 0.001078 0.000450 NO RMS Force 0.000177 0.000300 YES Maximum Displacement 0.054638 0.001800 NO RMS Displacement 0.010190 0.001200 NO Predicted change in Energy=-4.180847D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.402433 -1.719078 -2.663485 2 6 0 -4.345177 -0.325005 -2.693756 3 6 0 -4.776545 0.330732 -3.817622 4 6 0 -5.937167 -0.220969 -4.624752 5 6 0 -5.996473 -1.779703 -4.595254 6 6 0 -4.880762 -2.386208 -3.763218 7 6 0 -3.286419 -1.814877 -5.197517 8 6 0 -3.225627 -0.446184 -5.236529 9 6 0 -2.079276 -0.009728 -4.407986 10 8 0 -1.566495 -1.165690 -3.817996 11 6 0 -2.175086 -2.302062 -4.346130 12 1 0 -3.868274 -2.253220 -1.902605 13 1 0 -3.766963 0.196500 -1.956615 14 1 0 -4.575032 1.380568 -3.921401 15 1 0 -6.843693 0.171412 -4.175580 16 1 0 -5.907772 0.149794 -5.640385 17 1 0 -6.932056 -2.086153 -4.139723 18 1 0 -5.989121 -2.188548 -5.596895 19 1 0 -4.766665 -3.452729 -3.818575 20 1 0 -3.726207 -2.455963 -5.925919 21 1 0 -3.618305 0.191472 -5.993905 22 8 0 -1.614277 1.069687 -4.210724 23 8 0 -1.809551 -3.406325 -4.086140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395577 0.000000 3 C 2.381956 1.370819 0.000000 4 C 2.906254 2.504796 1.517523 0.000000 5 C 2.505268 2.908370 2.558685 1.560141 0.000000 6 C 1.372324 2.383098 2.719482 2.558612 1.518204 7 C 2.770557 3.099920 2.954357 3.145643 2.776392 8 C 3.102529 2.780966 2.241036 2.788807 3.141193 9 C 3.370789 2.858721 2.782032 3.869746 4.302593 10 O 3.111540 3.113156 3.541708 4.543801 4.539366 11 C 2.851709 3.368737 3.738785 4.308345 3.864961 12 H 1.072181 2.138077 3.342014 3.977493 3.464651 13 H 2.138440 1.072230 2.121467 3.464538 3.979762 14 H 3.349619 2.113983 1.074027 2.216988 3.530139 15 H 3.438041 2.947000 2.103952 1.085130 2.168123 16 H 3.823697 3.368940 2.152876 1.081591 2.196161 17 H 2.951782 3.447377 3.254429 2.168864 1.084775 18 H 3.367919 3.821460 3.314049 2.195251 1.081894 19 H 2.114815 3.350452 3.783474 3.530478 2.216907 20 H 3.412295 3.920584 3.648807 3.402438 2.717003 21 H 3.918769 3.418489 2.469234 2.724299 3.390786 22 O 4.236151 3.421136 3.271165 4.530408 5.241233 23 O 3.404966 4.226425 4.779200 5.241547 4.520555 6 7 8 9 10 6 C 0.000000 7 C 2.219361 0.000000 8 C 2.945133 1.370598 0.000000 9 C 3.729840 2.310653 1.480236 0.000000 10 O 3.532284 2.298404 2.298400 1.395449 0.000000 11 C 2.769034 1.482319 2.311002 2.295169 1.393072 12 H 2.122428 3.374485 3.846222 3.809292 3.185849 13 H 3.342864 3.844477 3.385842 2.983292 3.187845 14 H 3.782472 3.674216 2.624401 2.898013 3.942767 15 H 3.250316 4.200464 3.820659 4.773519 5.455687 16 H 3.318104 3.305686 2.777083 4.025125 4.888587 17 H 2.107035 3.805679 4.198821 5.285166 5.453440 18 H 2.151720 2.757486 3.286730 4.631160 4.875483 19 H 1.074034 2.602915 3.663973 4.407234 3.933400 20 H 2.452578 1.065351 2.182899 3.316710 3.282148 21 H 3.635133 2.183991 1.065091 2.219061 3.284264 22 O 4.776337 3.477144 2.438563 1.191752 2.270116 23 O 3.252269 2.439058 3.477226 3.422457 2.269675 11 12 13 14 15 11 C 0.000000 12 H 2.973228 0.000000 13 H 3.806135 2.452409 0.000000 14 H 4.416095 4.216570 2.432155 0.000000 15 H 5.286118 4.460759 3.793508 2.583309 0.000000 16 H 4.649693 4.889277 4.260916 2.499181 1.738410 17 H 4.766339 3.797285 4.471496 4.197783 2.259578 18 H 4.015490 4.260277 4.886520 4.188737 2.884413 19 H 2.884203 2.432461 4.217009 4.838187 4.192361 20 H 2.219323 4.030924 4.774159 4.411073 4.436835 21 H 3.318999 4.772603 4.040029 2.573819 3.702679 22 O 3.420750 4.631374 3.236900 2.991057 5.306121 23 O 1.191893 3.214937 4.620247 5.530766 6.176632 16 17 18 19 20 16 H 0.000000 17 H 2.881077 0.000000 18 H 2.340161 1.738667 0.000000 19 H 4.195151 2.580618 2.500995 0.000000 20 H 3.410385 3.688459 2.302292 2.552840 0.000000 21 H 2.316974 4.427924 3.382732 4.396702 2.650504 22 O 4.617817 6.184104 5.628217 5.526624 4.453352 23 O 5.644208 5.290160 4.608055 2.969557 2.821621 21 22 23 21 H 0.000000 22 O 2.822610 0.000000 23 O 4.455929 4.482001 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.821579 -0.701545 1.432198 2 6 0 -0.823339 0.694018 1.438046 3 6 0 -1.261365 1.359856 0.322728 4 6 0 -2.382189 0.780757 -0.520643 5 6 0 -2.375432 -0.779332 -0.531436 6 6 0 -1.250488 -1.359558 0.306884 7 6 0 0.344368 -0.684487 -1.081020 8 6 0 0.347386 0.686103 -1.084474 9 6 0 1.458476 1.148943 -0.222873 10 8 0 2.009096 0.000759 0.347889 11 6 0 1.459486 -1.146224 -0.220450 12 1 0 -0.279323 -1.232198 2.189786 13 1 0 -0.281703 1.220191 2.199261 14 1 0 -1.102963 2.419597 0.249304 15 1 0 -3.312823 1.122762 -0.079668 16 1 0 -2.349795 1.178614 -1.525879 17 1 0 -3.305377 -1.136691 -0.102212 18 1 0 -2.332035 -1.161419 -1.542683 19 1 0 -1.089954 -2.418521 0.227037 20 1 0 -0.054049 -1.324479 -1.833780 21 1 0 -0.058026 1.326023 -1.833182 22 8 0 1.873226 2.241549 0.010511 23 8 0 1.866940 -2.240441 0.018883 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2361861 0.8929803 0.6712362 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.2462720280 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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. NBasis= 137 RedAO= T EigKep= 2.93D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\new\Files\endo_opt+freq_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000624 0.000883 0.000024 Ang= -0.12 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+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. Keep R1 ints in memory in canonical form, NReq=46075041. 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) = -605.610343801 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000195175 -0.000364075 -0.000617902 2 6 -0.000126138 -0.000025145 -0.000130487 3 6 0.000862028 0.000047958 -0.000667971 4 6 -0.000263905 0.000051689 0.000503767 5 6 0.000306808 -0.000079825 -0.000343039 6 6 -0.000018028 0.000312194 0.000419975 7 6 0.000607625 -0.000610109 -0.000332381 8 6 -0.000842773 0.000542395 0.000570331 9 6 0.000217885 -0.000625848 -0.000140567 10 8 0.000186348 0.000363797 0.000265163 11 6 -0.001107286 0.000215357 0.000611172 12 1 -0.000026764 -0.000051962 0.000005809 13 1 -0.000057123 -0.000012782 -0.000000009 14 1 0.000083052 -0.000029651 -0.000018802 15 1 -0.000087086 -0.000092602 -0.000090354 16 1 0.000234043 -0.000111151 -0.000048754 17 1 -0.000053260 0.000079651 0.000138471 18 1 -0.000054904 0.000120824 0.000067636 19 1 0.000096540 -0.000009267 0.000055334 20 1 -0.000165036 0.000128374 0.000073990 21 1 -0.000076601 -0.000071531 0.000010163 22 8 -0.000196675 -0.000184072 0.000081638 23 8 0.000286072 0.000405781 -0.000413185 ------------------------------------------------------------------- Cartesian Forces: Max 0.001107286 RMS 0.000337264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001000379 RMS 0.000148103 Search for a saddle point. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05017 0.00022 0.00908 0.01123 0.01435 Eigenvalues --- 0.01752 0.01877 0.02181 0.02236 0.02801 Eigenvalues --- 0.02892 0.03444 0.03575 0.03617 0.04322 Eigenvalues --- 0.04831 0.05130 0.05147 0.05585 0.06230 Eigenvalues --- 0.07230 0.07329 0.07422 0.07756 0.08217 Eigenvalues --- 0.08363 0.08723 0.09586 0.10432 0.10918 Eigenvalues --- 0.11161 0.12608 0.12970 0.14303 0.15455 Eigenvalues --- 0.15655 0.20189 0.22177 0.23963 0.24675 Eigenvalues --- 0.24994 0.25095 0.25797 0.28437 0.28962 Eigenvalues --- 0.32135 0.35509 0.35523 0.35777 0.35781 Eigenvalues --- 0.35806 0.35809 0.36024 0.36034 0.37107 Eigenvalues --- 0.37114 0.38719 0.39300 0.42892 0.45191 Eigenvalues --- 0.47159 1.10363 1.104271000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R15 D69 R1 D67 1 0.57949 0.55031 -0.15974 0.15256 0.15202 D82 D14 D75 D8 R17 1 -0.15193 -0.12894 0.12529 0.12087 -0.11658 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.17766 0.15256 -0.00056 -0.05017 2 R2 0.14153 -0.08463 0.00006 0.00022 3 R3 0.00020 0.00192 -0.00004 0.00908 4 R4 0.13476 -0.08840 -0.00003 0.01123 5 R5 0.00021 0.00147 0.00018 0.01435 6 R6 -0.03411 -0.00093 -0.00002 0.01752 7 R7 -0.66598 0.57949 -0.00018 0.01877 8 R8 -0.00096 -0.00003 0.00042 0.02181 9 R9 0.00302 0.00650 -0.00005 0.02236 10 R10 0.00060 0.00131 -0.00024 0.02801 11 R11 -0.00041 0.00165 -0.00010 0.02892 12 R12 -0.02445 0.00136 0.00003 0.03444 13 R13 0.00054 0.00064 0.00023 0.03575 14 R14 -0.00036 0.00277 -0.00014 0.03617 15 R15 -0.54302 0.55031 0.00006 0.04322 16 R16 -0.00096 -0.00074 -0.00026 0.04831 17 R17 0.14831 -0.11658 -0.00034 0.05130 18 R18 -0.03417 0.00312 0.00037 0.05147 19 R19 -0.00277 -0.00592 -0.00008 0.05585 20 R20 -0.03140 0.00470 -0.00035 0.06230 21 R21 -0.00282 -0.00716 0.00007 0.07230 22 R22 0.00538 0.00006 -0.00008 0.07329 23 R23 0.00040 -0.00358 0.00010 0.07422 24 R24 0.00343 -0.00365 -0.00004 0.07756 25 R25 0.00043 -0.00228 -0.00014 0.08217 26 A1 0.03380 0.00829 0.00018 0.08363 27 A2 -0.01013 -0.01926 0.00022 0.08723 28 A3 -0.02822 0.00745 -0.00049 0.09586 29 A4 0.02732 0.00595 -0.00016 0.10432 30 A5 -0.00803 -0.01486 -0.00061 0.10918 31 A6 -0.02333 0.00638 0.00014 0.11161 32 A7 -0.02442 0.03568 -0.00029 0.12608 33 A8 -0.03042 -0.04010 0.00009 0.12970 34 A9 0.02557 0.00009 0.00018 0.14303 35 A10 0.00314 -0.05229 0.00005 0.15455 36 A11 0.01936 0.00581 -0.00002 0.15655 37 A12 -0.02481 -0.01144 -0.00003 0.20189 38 A13 0.01628 0.01708 -0.00034 0.22177 39 A14 0.00485 -0.00841 0.00031 0.23963 40 A15 -0.01830 0.00646 0.00000 0.24675 41 A16 -0.00287 -0.01056 -0.00015 0.24994 42 A17 0.00163 0.00033 -0.00015 0.25095 43 A18 -0.00214 -0.00703 -0.00005 0.25797 44 A19 0.02665 0.01868 0.00015 0.28437 45 A20 -0.00665 -0.01225 -0.00036 0.28962 46 A21 -0.00071 0.00276 0.00030 0.32135 47 A22 0.00488 -0.01242 0.00002 0.35509 48 A23 -0.02457 0.00637 -0.00010 0.35523 49 A24 -0.00051 -0.00546 -0.00004 0.35777 50 A25 -0.03868 0.02756 -0.00004 0.35781 51 A26 -0.08588 -0.03023 0.00005 0.35806 52 A27 0.03421 0.00656 0.00005 0.35809 53 A28 -0.04128 -0.04166 -0.00002 0.36024 54 A29 0.02478 0.00872 0.00003 0.36034 55 A30 0.07863 -0.03307 0.00004 0.37107 56 A31 0.09177 -0.01896 -0.00001 0.37114 57 A32 -0.03832 -0.06725 0.00008 0.38719 58 A33 -0.09678 -0.05837 0.00038 0.39300 59 A34 -0.01795 0.02056 -0.00043 0.42892 60 A35 0.03256 0.02597 -0.00034 0.45191 61 A36 0.00596 0.01549 -0.00051 0.47159 62 A37 -0.01366 -0.01188 -0.00011 1.10363 63 A38 0.00273 -0.07017 -0.00044 1.10427 64 A39 -0.03044 -0.05711 0.000001000.00000 65 A40 -0.02878 0.01482 0.000001000.00000 66 A41 0.01423 0.01892 0.000001000.00000 67 A42 0.03464 0.02386 0.000001000.00000 68 A43 0.02564 -0.00759 0.000001000.00000 69 A44 -0.02571 0.00452 0.000001000.00000 70 A45 0.00010 0.00329 0.000001000.00000 71 A46 -0.00243 -0.01141 0.000001000.00000 72 A47 0.02087 -0.00946 0.000001000.00000 73 A48 -0.02358 0.00319 0.000001000.00000 74 A49 0.00272 0.00606 0.000001000.00000 75 D1 0.00462 0.00621 0.000001000.00000 76 D2 0.02612 0.01662 0.000001000.00000 77 D3 -0.01944 -0.00808 0.000001000.00000 78 D4 0.00206 0.00233 0.000001000.00000 79 D5 0.04448 0.10254 0.000001000.00000 80 D6 -0.06619 0.04156 0.000001000.00000 81 D7 -0.01592 -0.01411 0.000001000.00000 82 D8 0.06591 0.12087 0.000001000.00000 83 D9 -0.04476 0.05989 0.000001000.00000 84 D10 0.00551 0.00421 0.000001000.00000 85 D11 -0.04496 -0.11539 0.000001000.00000 86 D12 -0.02444 -0.03746 0.000001000.00000 87 D13 0.01619 0.00054 0.000001000.00000 88 D14 -0.06430 -0.12894 0.000001000.00000 89 D15 -0.04378 -0.05100 0.000001000.00000 90 D16 -0.00316 -0.01301 0.000001000.00000 91 D17 0.04617 0.10787 0.000001000.00000 92 D18 0.05512 0.09935 0.000001000.00000 93 D19 0.04588 0.08959 0.000001000.00000 94 D20 0.00794 0.03575 0.000001000.00000 95 D21 0.01688 0.02723 0.000001000.00000 96 D22 0.00765 0.01747 0.000001000.00000 97 D23 -0.01519 -0.00361 0.000001000.00000 98 D24 -0.00624 -0.01213 0.000001000.00000 99 D25 -0.01548 -0.02189 0.000001000.00000 100 D26 -0.01098 0.01589 0.000001000.00000 101 D27 0.02150 0.02797 0.000001000.00000 102 D28 -0.01077 0.01115 0.000001000.00000 103 D29 0.01823 -0.00367 0.000001000.00000 104 D30 0.05071 0.00842 0.000001000.00000 105 D31 0.01844 -0.00841 0.000001000.00000 106 D32 0.00160 0.00278 0.000001000.00000 107 D33 0.03408 0.01487 0.000001000.00000 108 D34 0.00181 -0.00195 0.000001000.00000 109 D35 -0.00261 -0.01094 0.000001000.00000 110 D36 0.01535 -0.02297 0.000001000.00000 111 D37 0.01026 -0.03549 0.000001000.00000 112 D38 -0.01659 -0.00399 0.000001000.00000 113 D39 0.00137 -0.01602 0.000001000.00000 114 D40 -0.00372 -0.02854 0.000001000.00000 115 D41 -0.01317 0.01084 0.000001000.00000 116 D42 0.00478 -0.00119 0.000001000.00000 117 D43 -0.00030 -0.01371 0.000001000.00000 118 D44 -0.04679 -0.08947 0.000001000.00000 119 D45 0.08643 -0.03413 0.000001000.00000 120 D46 0.01480 0.02357 0.000001000.00000 121 D47 -0.05726 -0.07727 0.000001000.00000 122 D48 0.07595 -0.02193 0.000001000.00000 123 D49 0.00432 0.03577 0.000001000.00000 124 D50 -0.04665 -0.06708 0.000001000.00000 125 D51 0.08657 -0.01175 0.000001000.00000 126 D52 0.01494 0.04595 0.000001000.00000 127 D53 0.03194 -0.01341 0.000001000.00000 128 D54 0.01766 -0.02073 0.000001000.00000 129 D55 0.01343 -0.01300 0.000001000.00000 130 D56 -0.03102 0.00089 0.000001000.00000 131 D57 -0.04529 -0.00643 0.000001000.00000 132 D58 -0.04952 0.00130 0.000001000.00000 133 D59 -0.00170 -0.00388 0.000001000.00000 134 D60 -0.01598 -0.01120 0.000001000.00000 135 D61 -0.02021 -0.00346 0.000001000.00000 136 D62 -0.00121 -0.00052 0.000001000.00000 137 D63 -0.01453 -0.07815 0.000001000.00000 138 D64 0.04425 0.07699 0.000001000.00000 139 D65 0.01232 0.07451 0.000001000.00000 140 D66 -0.00099 -0.00311 0.000001000.00000 141 D67 0.05779 0.15202 0.000001000.00000 142 D68 -0.03758 -0.08211 0.000001000.00000 143 D69 -0.05090 -0.15974 0.000001000.00000 144 D70 0.00788 -0.00460 0.000001000.00000 145 D71 -0.06963 0.01952 0.000001000.00000 146 D72 -0.06896 0.00699 0.000001000.00000 147 D73 0.01047 -0.02211 0.000001000.00000 148 D74 0.01114 -0.03464 0.000001000.00000 149 D75 0.06481 0.12529 0.000001000.00000 150 D76 0.06548 0.11276 0.000001000.00000 151 D77 -0.02833 -0.00908 0.000001000.00000 152 D78 -0.03195 -0.04631 0.000001000.00000 153 D79 -0.00885 0.02724 0.000001000.00000 154 D80 -0.01247 -0.00999 0.000001000.00000 155 D81 -0.05874 -0.11470 0.000001000.00000 156 D82 -0.06237 -0.15193 0.000001000.00000 157 D83 0.01693 -0.04433 0.000001000.00000 158 D84 0.02001 -0.01124 0.000001000.00000 159 D85 -0.01726 0.04283 0.000001000.00000 160 D86 -0.01748 0.05402 0.000001000.00000 RFO step: Lambda0=6.228579419D-06 Lambda=-5.07887620D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01862226 RMS(Int)= 0.00020397 Iteration 2 RMS(Cart)= 0.00026035 RMS(Int)= 0.00006743 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006743 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63726 0.00011 0.00000 0.00452 0.00454 2.64180 R2 2.59332 -0.00059 0.00000 -0.00365 -0.00364 2.58968 R3 2.02613 0.00002 0.00000 0.00028 0.00028 2.02641 R4 2.59047 -0.00009 0.00000 -0.00178 -0.00177 2.58870 R5 2.02622 -0.00004 0.00000 -0.00020 -0.00020 2.02602 R6 2.86770 -0.00005 0.00000 -0.00240 -0.00239 2.86531 R7 4.23494 -0.00100 0.00000 -0.00948 -0.00947 4.22547 R8 2.02962 -0.00001 0.00000 -0.00008 -0.00008 2.02953 R9 2.94824 -0.00004 0.00000 0.00005 0.00004 2.94828 R10 2.05060 0.00000 0.00000 0.00033 0.00033 2.05093 R11 2.04391 0.00001 0.00000 0.00025 0.00025 2.04416 R12 2.86899 -0.00005 0.00000 -0.00073 -0.00074 2.86825 R13 2.04993 0.00008 0.00000 0.00013 0.00013 2.05006 R14 2.04448 -0.00011 0.00000 -0.00005 -0.00005 2.04444 R15 4.19398 -0.00033 0.00000 0.01268 0.01266 4.20664 R16 2.02963 0.00002 0.00000 0.00002 0.00002 2.02965 R17 2.59005 -0.00009 0.00000 -0.00336 -0.00340 2.58666 R18 2.80118 -0.00037 0.00000 -0.00238 -0.00239 2.79879 R19 2.01322 -0.00006 0.00000 -0.00104 -0.00104 2.01218 R20 2.79724 -0.00011 0.00000 -0.00004 -0.00005 2.79719 R21 2.01273 -0.00002 0.00000 -0.00038 -0.00038 2.01235 R22 2.63702 -0.00040 0.00000 -0.00293 -0.00291 2.63410 R23 2.25209 -0.00023 0.00000 -0.00040 -0.00040 2.25168 R24 2.63252 0.00006 0.00000 -0.00037 -0.00034 2.63218 R25 2.25235 -0.00038 0.00000 -0.00055 -0.00055 2.25181 A1 2.07433 0.00006 0.00000 0.00132 0.00123 2.07557 A2 2.08587 0.00001 0.00000 -0.00070 -0.00065 2.08522 A3 2.09458 -0.00006 0.00000 -0.00109 -0.00105 2.09353 A4 2.07455 0.00003 0.00000 -0.00048 -0.00056 2.07398 A5 2.08640 -0.00002 0.00000 -0.00092 -0.00087 2.08553 A6 2.09517 -0.00002 0.00000 0.00159 0.00163 2.09680 A7 2.09765 -0.00015 0.00000 -0.00565 -0.00576 2.09190 A8 1.70669 -0.00008 0.00000 -0.00097 -0.00091 1.70578 A9 2.08032 0.00007 0.00000 0.00121 0.00122 2.08154 A10 1.63735 0.00006 0.00000 0.00892 0.00886 1.64621 A11 2.03473 0.00009 0.00000 0.00376 0.00386 2.03859 A12 1.71918 -0.00001 0.00000 -0.00626 -0.00626 1.71293 A13 1.96302 0.00004 0.00000 0.00177 0.00137 1.96439 A14 1.86221 0.00013 0.00000 0.00009 0.00021 1.86243 A15 1.93267 -0.00009 0.00000 -0.00167 -0.00155 1.93112 A16 1.89831 -0.00007 0.00000 0.00070 0.00081 1.89912 A17 1.94043 -0.00006 0.00000 -0.00309 -0.00296 1.93746 A18 1.86235 0.00006 0.00000 0.00246 0.00240 1.86475 A19 1.96227 -0.00001 0.00000 0.00007 -0.00034 1.96193 A20 1.89966 -0.00005 0.00000 -0.00162 -0.00148 1.89818 A21 1.93884 -0.00005 0.00000 0.00032 0.00042 1.93926 A22 1.86588 0.00000 0.00000 0.00102 0.00112 1.86700 A23 1.92989 0.00007 0.00000 0.00067 0.00081 1.93070 A24 1.86282 0.00004 0.00000 -0.00051 -0.00057 1.86224 A25 2.09569 0.00005 0.00000 0.00706 0.00688 2.10257 A26 1.71364 -0.00013 0.00000 -0.00612 -0.00605 1.70759 A27 2.07946 -0.00009 0.00000 -0.00120 -0.00124 2.07821 A28 1.64176 -0.00003 0.00000 -0.01043 -0.01047 1.63129 A29 2.03366 0.00008 0.00000 0.00142 0.00146 2.03513 A30 1.71732 0.00008 0.00000 -0.00116 -0.00114 1.71619 A31 1.88318 -0.00005 0.00000 -0.00451 -0.00460 1.87858 A32 1.65368 -0.00017 0.00000 -0.00189 -0.00184 1.65184 A33 1.56120 0.00010 0.00000 -0.00967 -0.00963 1.55157 A34 1.88736 -0.00010 0.00000 -0.00039 -0.00041 1.88695 A35 2.21401 -0.00006 0.00000 0.00297 0.00288 2.21689 A36 2.09951 0.00022 0.00000 0.00486 0.00481 2.10432 A37 1.87285 0.00017 0.00000 0.00602 0.00593 1.87878 A38 1.65022 -0.00016 0.00000 -0.01437 -0.01432 1.63590 A39 1.55832 -0.00001 0.00000 -0.00094 -0.00089 1.55743 A40 1.88900 -0.00010 0.00000 -0.00091 -0.00088 1.88812 A41 2.21648 -0.00002 0.00000 0.00030 0.00026 2.21674 A42 2.10252 0.00012 0.00000 0.00413 0.00411 2.10663 A43 1.85145 0.00027 0.00000 0.00318 0.00313 1.85457 A44 2.29412 -0.00015 0.00000 -0.00161 -0.00159 2.29253 A45 2.13759 -0.00012 0.00000 -0.00161 -0.00160 2.13600 A46 1.93362 -0.00034 0.00000 -0.00328 -0.00329 1.93032 A47 1.85165 0.00027 0.00000 0.00359 0.00353 1.85518 A48 2.29124 0.00001 0.00000 -0.00013 -0.00014 2.29110 A49 2.14014 -0.00027 0.00000 -0.00324 -0.00325 2.13689 D1 0.00712 -0.00008 0.00000 0.00830 0.00832 0.01544 D2 -2.88682 -0.00005 0.00000 0.00722 0.00721 -2.87961 D3 2.89506 -0.00004 0.00000 0.00607 0.00611 2.90117 D4 0.00112 -0.00001 0.00000 0.00499 0.00500 0.00612 D5 -0.60692 0.00008 0.00000 0.01133 0.01143 -0.59549 D6 1.13072 -0.00002 0.00000 -0.00301 -0.00303 1.12768 D7 2.95325 -0.00004 0.00000 -0.00848 -0.00842 2.94482 D8 2.78962 0.00004 0.00000 0.01352 0.01359 2.80320 D9 -1.75593 -0.00007 0.00000 -0.00083 -0.00087 -1.75681 D10 0.06660 -0.00008 0.00000 -0.00630 -0.00627 0.06033 D11 0.59783 0.00001 0.00000 0.00310 0.00303 0.60086 D12 -1.13082 0.00003 0.00000 -0.00553 -0.00551 -1.13633 D13 -2.95154 0.00007 0.00000 0.00211 0.00208 -2.94946 D14 -2.79269 -0.00002 0.00000 0.00382 0.00378 -2.78891 D15 1.76185 0.00000 0.00000 -0.00480 -0.00477 1.75709 D16 -0.05887 0.00004 0.00000 0.00283 0.00283 -0.05604 D17 -0.56723 0.00001 0.00000 -0.03586 -0.03585 -0.60308 D18 1.51282 0.00003 0.00000 -0.03393 -0.03394 1.47888 D19 -2.75017 0.00012 0.00000 -0.03183 -0.03178 -2.78194 D20 1.20069 -0.00008 0.00000 -0.03262 -0.03265 1.16804 D21 -3.00244 -0.00006 0.00000 -0.03069 -0.03074 -3.03319 D22 -0.98225 0.00004 0.00000 -0.02859 -0.02858 -1.01083 D23 2.97186 -0.00005 0.00000 -0.03439 -0.03440 2.93746 D24 -1.23127 -0.00002 0.00000 -0.03246 -0.03248 -1.26376 D25 0.78892 0.00007 0.00000 -0.03036 -0.03032 0.75860 D26 0.97941 -0.00011 0.00000 -0.01350 -0.01351 0.96590 D27 -0.95274 0.00002 0.00000 -0.00853 -0.00852 -0.96126 D28 -3.05601 -0.00009 0.00000 -0.01213 -0.01217 -3.06818 D29 -1.13560 0.00004 0.00000 -0.00935 -0.00926 -1.14485 D30 -3.06774 0.00017 0.00000 -0.00438 -0.00427 -3.07201 D31 1.11218 0.00006 0.00000 -0.00799 -0.00792 1.10425 D32 3.09495 -0.00006 0.00000 -0.01405 -0.01402 3.08093 D33 1.16281 0.00007 0.00000 -0.00908 -0.00903 1.15378 D34 -0.94046 -0.00004 0.00000 -0.01269 -0.01269 -0.95315 D35 0.00208 0.00010 0.00000 0.05180 0.05181 0.05389 D36 2.06592 0.00007 0.00000 0.05204 0.05203 2.11795 D37 -2.17116 0.00005 0.00000 0.05062 0.05067 -2.12048 D38 -2.05678 -0.00004 0.00000 0.05016 0.05020 -2.00658 D39 0.00706 -0.00007 0.00000 0.05041 0.05041 0.05747 D40 2.05317 -0.00009 0.00000 0.04899 0.04906 2.10223 D41 2.18077 -0.00004 0.00000 0.04854 0.04851 2.22927 D42 -2.03858 -0.00007 0.00000 0.04878 0.04872 -1.98986 D43 0.00753 -0.00009 0.00000 0.04736 0.04737 0.05490 D44 0.56639 -0.00009 0.00000 -0.04325 -0.04325 0.52314 D45 -1.21198 0.00007 0.00000 -0.03112 -0.03106 -1.24304 D46 -2.98318 -0.00001 0.00000 -0.02460 -0.02454 -3.00771 D47 -1.51726 -0.00002 0.00000 -0.04195 -0.04195 -1.55921 D48 2.98756 0.00014 0.00000 -0.02982 -0.02976 2.95780 D49 1.21636 0.00005 0.00000 -0.02330 -0.02324 1.19312 D50 2.74455 -0.00010 0.00000 -0.04227 -0.04233 2.70222 D51 0.96618 0.00006 0.00000 -0.03014 -0.03014 0.93605 D52 -0.80501 -0.00003 0.00000 -0.02362 -0.02362 -0.82863 D53 -0.98359 -0.00006 0.00000 -0.01539 -0.01539 -0.99898 D54 0.95022 -0.00024 0.00000 -0.01748 -0.01748 0.93274 D55 3.05084 -0.00002 0.00000 -0.01355 -0.01355 3.03730 D56 1.13147 -0.00004 0.00000 -0.01140 -0.01148 1.11998 D57 3.06527 -0.00022 0.00000 -0.01348 -0.01357 3.05170 D58 -1.11729 0.00000 0.00000 -0.00956 -0.00964 -1.12693 D59 -3.09956 0.00005 0.00000 -0.01225 -0.01226 -3.11182 D60 -1.16576 -0.00013 0.00000 -0.01433 -0.01435 -1.18011 D61 0.93487 0.00009 0.00000 -0.01040 -0.01041 0.92446 D62 0.00283 0.00002 0.00000 0.01701 0.01702 0.01985 D63 1.76492 -0.00013 0.00000 0.00295 0.00299 1.76790 D64 -1.78813 -0.00011 0.00000 0.01305 0.01309 -1.77504 D65 -1.76661 0.00027 0.00000 0.02109 0.02108 -1.74554 D66 -0.00453 0.00011 0.00000 0.00704 0.00704 0.00251 D67 2.72561 0.00014 0.00000 0.01713 0.01714 2.74275 D68 1.80516 0.00008 0.00000 0.00165 0.00161 1.80677 D69 -2.71594 -0.00008 0.00000 -0.01241 -0.01243 -2.72837 D70 0.01420 -0.00005 0.00000 -0.00231 -0.00232 0.01187 D71 -1.84131 0.00006 0.00000 -0.00783 -0.00780 -1.84911 D72 1.28133 0.00029 0.00000 0.00535 0.00540 1.28673 D73 0.08890 -0.00008 0.00000 -0.01348 -0.01352 0.07538 D74 -3.07164 0.00015 0.00000 -0.00030 -0.00032 -3.07196 D75 2.83369 0.00002 0.00000 0.00402 0.00401 2.83771 D76 -0.32685 0.00025 0.00000 0.01720 0.01720 -0.30964 D77 1.83683 -0.00002 0.00000 0.00269 0.00267 1.83950 D78 -1.29806 0.00013 0.00000 0.01008 0.01006 -1.28800 D79 -0.08132 -0.00012 0.00000 0.00186 0.00187 -0.07945 D80 3.06698 0.00003 0.00000 0.00925 0.00927 3.07625 D81 -2.84326 -0.00011 0.00000 -0.00649 -0.00650 -2.84976 D82 0.30504 0.00003 0.00000 0.00090 0.00089 0.30593 D83 0.14137 0.00003 0.00000 -0.01119 -0.01118 0.13019 D84 -3.00618 -0.00010 0.00000 -0.01776 -0.01776 -3.02394 D85 -0.14401 0.00003 0.00000 0.01528 0.01529 -0.12872 D86 3.01449 -0.00018 0.00000 0.00349 0.00351 3.01800 Item Value Threshold Converged? Maximum Force 0.001000 0.000450 NO RMS Force 0.000148 0.000300 YES Maximum Displacement 0.087605 0.001800 NO RMS Displacement 0.018613 0.001200 NO Predicted change in Energy=-2.424448D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.404618 -1.722066 -2.666520 2 6 0 -4.331871 -0.326394 -2.700543 3 6 0 -4.765525 0.330554 -3.821678 4 6 0 -5.941396 -0.214549 -4.608588 5 6 0 -5.988747 -1.773993 -4.610483 6 6 0 -4.889821 -2.387308 -3.761975 7 6 0 -3.282680 -1.824110 -5.195588 8 6 0 -3.230958 -0.457162 -5.244495 9 6 0 -2.090579 -0.008128 -4.414479 10 8 0 -1.569255 -1.153525 -3.815095 11 6 0 -2.178207 -2.295994 -4.328988 12 1 0 -3.874108 -2.259656 -1.905306 13 1 0 -3.742082 0.189388 -1.968716 14 1 0 -4.552350 1.377346 -3.932214 15 1 0 -6.839237 0.162250 -4.129221 16 1 0 -5.938123 0.174563 -5.617897 17 1 0 -6.933692 -2.094829 -4.185009 18 1 0 -5.953701 -2.163686 -5.619122 19 1 0 -4.779442 -3.454309 -3.815791 20 1 0 -3.723508 -2.475079 -5.913718 21 1 0 -3.632182 0.172738 -6.003594 22 8 0 -1.639319 1.076934 -4.217572 23 8 0 -1.807973 -3.395261 -4.056117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397980 0.000000 3 C 2.382832 1.369883 0.000000 4 C 2.899297 2.498743 1.516258 0.000000 5 C 2.508217 2.913529 2.558828 1.560163 0.000000 6 C 1.370398 2.384389 2.721357 2.558016 1.517814 7 C 2.768635 3.093413 2.954494 3.162914 2.769053 8 C 3.102163 2.775032 2.236024 2.794587 3.121124 9 C 3.368638 2.839413 2.760699 3.861228 4.283971 10 O 3.111550 3.091670 3.524015 4.541688 4.533159 11 C 2.837269 3.342069 3.721603 4.309545 3.856415 12 H 1.072330 2.139965 3.343096 3.970375 3.467788 13 H 2.139986 1.072126 2.121516 3.459635 3.985135 14 H 3.351143 2.113849 1.073982 2.218347 3.529054 15 H 3.408447 2.926906 2.103138 1.085306 2.168867 16 H 3.828768 3.367783 2.150749 1.081722 2.194154 17 H 2.973378 3.478574 3.273445 2.167838 1.084844 18 H 3.363413 3.811047 3.296028 2.195556 1.081870 19 H 2.112341 3.350813 3.784892 3.531955 2.217524 20 H 3.402240 3.912985 3.651576 3.425258 2.705781 21 H 3.914461 3.413041 2.463764 2.725529 3.359154 22 O 4.229307 3.394193 3.238361 4.508735 5.215331 23 O 3.387201 4.198284 4.762748 5.244744 4.518263 6 7 8 9 10 6 C 0.000000 7 C 2.226059 0.000000 8 C 2.945362 1.368800 0.000000 9 C 3.731222 2.308469 1.480210 0.000000 10 O 3.542768 2.300277 2.299862 1.393907 0.000000 11 C 2.771767 1.481057 2.308189 2.291139 1.392890 12 H 2.120186 3.371267 3.848741 3.813962 3.191107 13 H 3.342521 3.831178 3.377870 2.957742 3.151779 14 H 3.783582 3.668446 2.614112 2.865735 3.913807 15 H 3.230378 4.210921 3.827164 4.760268 5.440832 16 H 3.332652 3.350286 2.804862 4.035491 4.909269 17 H 2.107584 3.797953 4.185057 5.278515 5.458945 18 H 2.151940 2.725627 3.235104 4.584900 4.847505 19 H 1.074044 2.608003 3.663589 4.411868 3.949546 20 H 2.449080 1.064801 2.182305 3.316628 3.285047 21 H 3.627720 2.182299 1.064888 2.221382 3.286970 22 O 4.772243 3.474652 2.437485 1.191540 2.267564 23 O 3.255807 2.437554 3.474126 3.417742 2.267258 11 12 13 14 15 11 C 0.000000 12 H 2.958316 0.000000 13 H 3.767454 2.453420 0.000000 14 H 4.391744 4.218549 2.433743 0.000000 15 H 5.273335 4.427575 3.776359 2.597137 0.000000 16 H 4.679947 4.895806 4.259030 2.491703 1.740205 17 H 4.761915 3.819067 4.507325 4.217902 2.259744 18 H 3.992030 4.257505 4.873775 4.165136 2.900683 19 H 2.893352 2.428329 4.214775 4.838390 4.173786 20 H 2.220675 4.017021 4.760544 4.410728 4.455076 21 H 3.318582 4.771901 4.036409 2.566790 3.714645 22 O 3.417522 4.633971 3.204170 2.942351 5.280492 23 O 1.191604 3.191317 4.576869 5.506790 6.162374 16 17 18 19 20 16 H 0.000000 17 H 2.862597 0.000000 18 H 2.338301 1.738334 0.000000 19 H 4.214123 2.573965 2.509301 0.000000 20 H 3.465925 3.665830 2.271016 2.544639 0.000000 21 H 2.337976 4.398759 3.316044 4.388412 2.650916 22 O 4.610303 6.171833 5.574930 5.527564 4.453936 23 O 5.678110 5.289682 4.598567 2.981757 2.822532 21 22 23 21 H 0.000000 22 O 2.824702 0.000000 23 O 4.455448 4.478285 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.815207 -0.717011 1.425796 2 6 0 -0.802983 0.680864 1.437748 3 6 0 -1.248451 1.354851 0.331457 4 6 0 -2.387752 0.785565 -0.491309 5 6 0 -2.366930 -0.773569 -0.544004 6 6 0 -1.254811 -1.366339 0.301913 7 6 0 0.347019 -0.687632 -1.086914 8 6 0 0.339713 0.681142 -1.091095 9 6 0 1.447124 1.151557 -0.228904 10 8 0 2.009136 0.010713 0.341706 11 6 0 1.458239 -1.139531 -0.218290 12 1 0 -0.272929 -1.255845 2.177782 13 1 0 -0.247055 1.197377 2.195120 14 1 0 -1.079593 2.412928 0.258004 15 1 0 -3.308111 1.107350 -0.014568 16 1 0 -2.386698 1.207307 -1.487429 17 1 0 -3.303092 -1.148663 -0.144264 18 1 0 -2.300140 -1.128139 -1.563936 19 1 0 -1.097170 -2.425244 0.215663 20 1 0 -0.054403 -1.333151 -1.832545 21 1 0 -0.077478 1.317662 -1.835931 22 8 0 1.847642 2.248054 0.009937 23 8 0 1.872086 -2.230139 0.025072 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2378582 0.8976242 0.6739546 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.2387431802 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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. NBasis= 137 RedAO= T EigKep= 2.91D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\new\Files\endo_opt+freq_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001756 -0.001358 -0.001301 Ang= -0.29 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+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. Keep R1 ints in memory in canonical form, NReq=46075041. 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) = -605.610287867 A.U. after 12 cycles NFock= 12 Conv=0.87D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018879 0.001070226 0.000110936 2 6 -0.000462704 -0.000787128 0.000336354 3 6 0.000063738 0.000054063 0.001164806 4 6 -0.000059567 -0.000034594 -0.000731585 5 6 -0.000416048 -0.000037312 0.000340780 6 6 -0.000206837 -0.000060118 0.000160876 7 6 0.000743560 0.000061529 0.000047814 8 6 -0.000102814 -0.000108831 -0.000091406 9 6 0.000543927 0.000823162 0.000234433 10 8 -0.001441190 0.000181269 -0.000017942 11 6 0.001223480 -0.001160881 -0.000990351 12 1 -0.000075691 0.000052923 -0.000049353 13 1 0.000070107 -0.000029820 -0.000025856 14 1 -0.000087140 -0.000031213 0.000091154 15 1 0.000130399 -0.000075377 -0.000228869 16 1 -0.000078157 -0.000070846 -0.000066219 17 1 -0.000087397 0.000060694 0.000099609 18 1 -0.000142008 0.000015151 0.000181474 19 1 -0.000193775 -0.000053767 -0.000038171 20 1 0.000207311 -0.000156441 -0.000062878 21 1 0.000218156 0.000152995 -0.000149294 22 8 0.000292995 0.000735572 -0.000412446 23 8 -0.000121466 -0.000601254 0.000096136 ------------------------------------------------------------------- Cartesian Forces: Max 0.001441190 RMS 0.000442551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001162870 RMS 0.000269074 Search for a saddle point. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05049 0.00062 0.00903 0.01230 0.01463 Eigenvalues --- 0.01753 0.01869 0.02158 0.02249 0.02817 Eigenvalues --- 0.02881 0.03430 0.03594 0.03627 0.04319 Eigenvalues --- 0.04842 0.05129 0.05192 0.05616 0.06145 Eigenvalues --- 0.07257 0.07363 0.07431 0.07793 0.08222 Eigenvalues --- 0.08366 0.08720 0.09619 0.10493 0.10934 Eigenvalues --- 0.11178 0.12552 0.12961 0.14299 0.15450 Eigenvalues --- 0.15654 0.20189 0.22200 0.23955 0.24671 Eigenvalues --- 0.24995 0.25099 0.25799 0.28441 0.28969 Eigenvalues --- 0.32159 0.35509 0.35524 0.35777 0.35781 Eigenvalues --- 0.35807 0.35811 0.36024 0.36034 0.37107 Eigenvalues --- 0.37114 0.38753 0.39313 0.42893 0.45193 Eigenvalues --- 0.47151 1.10363 1.104321000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R15 D69 R1 D67 1 0.57947 0.55306 -0.16127 0.15346 0.15285 D82 D14 D8 D75 R17 1 -0.14592 -0.12612 0.12298 0.12101 -0.11727 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.17734 0.15346 0.00061 -0.05049 2 R2 0.14098 -0.08448 -0.00018 0.00062 3 R3 0.00023 0.00200 -0.00010 0.00903 4 R4 0.13482 -0.08847 0.00049 0.01230 5 R5 0.00019 0.00148 -0.00010 0.01463 6 R6 -0.03491 -0.00125 0.00006 0.01753 7 R7 -0.66696 0.57947 0.00002 0.01869 8 R8 -0.00097 -0.00002 -0.00006 0.02158 9 R9 0.00292 0.00695 -0.00016 0.02249 10 R10 0.00063 0.00136 0.00041 0.02817 11 R11 -0.00039 0.00167 0.00025 0.02881 12 R12 -0.02400 0.00128 -0.00035 0.03430 13 R13 0.00055 0.00049 0.00020 0.03594 14 R14 -0.00037 0.00295 -0.00052 0.03627 15 R15 -0.54171 0.55306 0.00029 0.04319 16 R16 -0.00096 -0.00077 0.00022 0.04842 17 R17 0.14814 -0.11727 0.00030 0.05129 18 R18 -0.03425 0.00317 -0.00056 0.05192 19 R19 -0.00287 -0.00604 0.00046 0.05616 20 R20 -0.03152 0.00515 0.00061 0.06145 21 R21 -0.00285 -0.00715 0.00011 0.07257 22 R22 0.00500 -0.00051 -0.00022 0.07363 23 R23 0.00037 -0.00359 0.00029 0.07431 24 R24 0.00339 -0.00403 -0.00030 0.07793 25 R25 0.00038 -0.00225 -0.00027 0.08222 26 A1 0.03382 0.00829 0.00015 0.08366 27 A2 -0.01008 -0.01955 0.00022 0.08720 28 A3 -0.02837 0.00745 0.00082 0.09619 29 A4 0.02758 0.00542 -0.00036 0.10493 30 A5 -0.00836 -0.01483 0.00043 0.10934 31 A6 -0.02327 0.00704 0.00006 0.11178 32 A7 -0.02461 0.03475 -0.00016 0.12552 33 A8 -0.03022 -0.03970 -0.00032 0.12961 34 A9 0.02529 -0.00002 -0.00012 0.14299 35 A10 0.00334 -0.05000 -0.00010 0.15450 36 A11 0.02003 0.00641 0.00000 0.15654 37 A12 -0.02533 -0.01278 0.00039 0.20189 38 A13 0.01603 0.01809 0.00110 0.22200 39 A14 0.00537 -0.00926 -0.00106 0.23955 40 A15 -0.01871 0.00637 0.00038 0.24671 41 A16 -0.00305 -0.01064 0.00014 0.24995 42 A17 0.00182 0.00000 0.00080 0.25099 43 A18 -0.00199 -0.00665 0.00049 0.25799 44 A19 0.02725 0.01746 0.00002 0.28441 45 A20 -0.00674 -0.01197 0.00024 0.28969 46 A21 -0.00110 0.00325 -0.00140 0.32159 47 A22 0.00441 -0.01213 0.00005 0.35509 48 A23 -0.02429 0.00666 -0.00016 0.35524 49 A24 -0.00046 -0.00558 -0.00002 0.35777 50 A25 -0.03919 0.02765 0.00003 0.35781 51 A26 -0.08659 -0.02940 -0.00008 0.35807 52 A27 0.03420 0.00581 -0.00027 0.35811 53 A28 -0.04159 -0.04365 -0.00007 0.36024 54 A29 0.02484 0.00834 -0.00005 0.36034 55 A30 0.07850 -0.03441 -0.00008 0.37107 56 A31 0.09125 -0.02058 -0.00006 0.37114 57 A32 -0.03756 -0.06627 0.00021 0.38753 58 A33 -0.09799 -0.05925 -0.00023 0.39313 59 A34 -0.01840 0.02055 -0.00001 0.42893 60 A35 0.03323 0.02508 -0.00014 0.45193 61 A36 0.00550 0.01442 0.00099 0.47151 62 A37 -0.01303 -0.01059 -0.00011 1.10363 63 A38 0.00058 -0.07190 0.00090 1.10432 64 A39 -0.02985 -0.05633 0.000001000.00000 65 A40 -0.02851 0.01469 0.000001000.00000 66 A41 0.01381 0.01808 0.000001000.00000 67 A42 0.03469 0.02339 0.000001000.00000 68 A43 0.02583 -0.00706 0.000001000.00000 69 A44 -0.02582 0.00432 0.000001000.00000 70 A45 0.00002 0.00318 0.000001000.00000 71 A46 -0.00264 -0.01151 0.000001000.00000 72 A47 0.02147 -0.00892 0.000001000.00000 73 A48 -0.02373 0.00301 0.000001000.00000 74 A49 0.00227 0.00587 0.000001000.00000 75 D1 0.00560 0.00897 0.000001000.00000 76 D2 0.02709 0.01863 0.000001000.00000 77 D3 -0.01870 -0.00644 0.000001000.00000 78 D4 0.00280 0.00322 0.000001000.00000 79 D5 0.04556 0.10346 0.000001000.00000 80 D6 -0.06600 0.04006 0.000001000.00000 81 D7 -0.01651 -0.01673 0.000001000.00000 82 D8 0.06718 0.12298 0.000001000.00000 83 D9 -0.04438 0.05958 0.000001000.00000 84 D10 0.00511 0.00279 0.000001000.00000 85 D11 -0.04464 -0.11324 0.000001000.00000 86 D12 -0.02453 -0.03853 0.000001000.00000 87 D13 0.01676 0.00079 0.000001000.00000 88 D14 -0.06406 -0.12612 0.000001000.00000 89 D15 -0.04395 -0.05142 0.000001000.00000 90 D16 -0.00266 -0.01210 0.000001000.00000 91 D17 0.04344 0.09827 0.000001000.00000 92 D18 0.05241 0.08968 0.000001000.00000 93 D19 0.04343 0.07986 0.000001000.00000 94 D20 0.00534 0.02853 0.000001000.00000 95 D21 0.01432 0.01994 0.000001000.00000 96 D22 0.00533 0.01011 0.000001000.00000 97 D23 -0.01803 -0.01134 0.000001000.00000 98 D24 -0.00906 -0.01993 0.000001000.00000 99 D25 -0.01804 -0.02976 0.000001000.00000 100 D26 -0.01161 0.01204 0.000001000.00000 101 D27 0.02102 0.02452 0.000001000.00000 102 D28 -0.01174 0.00656 0.000001000.00000 103 D29 0.01801 -0.00661 0.000001000.00000 104 D30 0.05064 0.00587 0.000001000.00000 105 D31 0.01788 -0.01209 0.000001000.00000 106 D32 0.00093 -0.00101 0.000001000.00000 107 D33 0.03356 0.01147 0.000001000.00000 108 D34 0.00080 -0.00649 0.000001000.00000 109 D35 0.00281 0.00110 0.000001000.00000 110 D36 0.02045 -0.01113 0.000001000.00000 111 D37 0.01515 -0.02332 0.000001000.00000 112 D38 -0.01161 0.00856 0.000001000.00000 113 D39 0.00603 -0.00367 0.000001000.00000 114 D40 0.00073 -0.01587 0.000001000.00000 115 D41 -0.00839 0.02313 0.000001000.00000 116 D42 0.00925 0.01090 0.000001000.00000 117 D43 0.00395 -0.00129 0.000001000.00000 118 D44 -0.05038 -0.09792 0.000001000.00000 119 D45 0.08369 -0.04163 0.000001000.00000 120 D46 0.01275 0.01871 0.000001000.00000 121 D47 -0.06079 -0.08556 0.000001000.00000 122 D48 0.07328 -0.02927 0.000001000.00000 123 D49 0.00234 0.03107 0.000001000.00000 124 D50 -0.05008 -0.07554 0.000001000.00000 125 D51 0.08399 -0.01925 0.000001000.00000 126 D52 0.01305 0.04109 0.000001000.00000 127 D53 0.03053 -0.01702 0.000001000.00000 128 D54 0.01581 -0.02384 0.000001000.00000 129 D55 0.01224 -0.01599 0.000001000.00000 130 D56 -0.03116 -0.00199 0.000001000.00000 131 D57 -0.04588 -0.00881 0.000001000.00000 132 D58 -0.04946 -0.00096 0.000001000.00000 133 D59 -0.00262 -0.00704 0.000001000.00000 134 D60 -0.01734 -0.01386 0.000001000.00000 135 D61 -0.02092 -0.00601 0.000001000.00000 136 D62 0.00186 0.00249 0.000001000.00000 137 D63 -0.01347 -0.07655 0.000001000.00000 138 D64 0.04623 0.07836 0.000001000.00000 139 D65 0.01498 0.07698 0.000001000.00000 140 D66 -0.00034 -0.00205 0.000001000.00000 141 D67 0.05936 0.15285 0.000001000.00000 142 D68 -0.03683 -0.08223 0.000001000.00000 143 D69 -0.05216 -0.16127 0.000001000.00000 144 D70 0.00754 -0.00637 0.000001000.00000 145 D71 -0.07051 0.01405 0.000001000.00000 146 D72 -0.06868 0.00493 0.000001000.00000 147 D73 0.00931 -0.02886 0.000001000.00000 148 D74 0.01113 -0.03798 0.000001000.00000 149 D75 0.06542 0.12101 0.000001000.00000 150 D76 0.06725 0.11188 0.000001000.00000 151 D77 -0.02789 -0.00310 0.000001000.00000 152 D78 -0.03086 -0.03929 0.000001000.00000 153 D79 -0.00880 0.03227 0.000001000.00000 154 D80 -0.01176 -0.00392 0.000001000.00000 155 D81 -0.05960 -0.10973 0.000001000.00000 156 D82 -0.06257 -0.14592 0.000001000.00000 157 D83 0.01609 -0.05367 0.000001000.00000 158 D84 0.01844 -0.02148 0.000001000.00000 159 D85 -0.01582 0.05258 0.000001000.00000 160 D86 -0.01733 0.06071 0.000001000.00000 RFO step: Lambda0=7.315579146D-06 Lambda=-1.44431444D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01946700 RMS(Int)= 0.00025059 Iteration 2 RMS(Cart)= 0.00031076 RMS(Int)= 0.00007362 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00007362 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64180 -0.00075 0.00000 -0.00253 -0.00252 2.63928 R2 2.58968 0.00033 0.00000 0.00166 0.00167 2.59135 R3 2.02641 -0.00010 0.00000 -0.00018 -0.00018 2.02623 R4 2.58870 0.00003 0.00000 0.00097 0.00098 2.58968 R5 2.02602 0.00001 0.00000 0.00011 0.00011 2.02613 R6 2.86531 0.00053 0.00000 0.00189 0.00190 2.86721 R7 4.22547 0.00080 0.00000 0.00497 0.00498 4.23045 R8 2.02953 -0.00006 0.00000 0.00005 0.00005 2.02958 R9 2.94828 -0.00025 0.00000 -0.00029 -0.00029 2.94800 R10 2.05093 -0.00024 0.00000 -0.00026 -0.00026 2.05067 R11 2.04416 0.00004 0.00000 -0.00018 -0.00018 2.04398 R12 2.86825 0.00004 0.00000 0.00031 0.00031 2.86856 R13 2.05006 0.00010 0.00000 0.00008 0.00008 2.05013 R14 2.04444 -0.00018 0.00000 -0.00007 -0.00007 2.04437 R15 4.20664 0.00116 0.00000 -0.00841 -0.00842 4.19822 R16 2.02965 0.00004 0.00000 -0.00003 -0.00003 2.02962 R17 2.58666 0.00082 0.00000 0.00211 0.00206 2.58872 R18 2.79879 0.00006 0.00000 0.00095 0.00094 2.79973 R19 2.01218 0.00005 0.00000 0.00066 0.00066 2.01284 R20 2.79719 0.00016 0.00000 -0.00044 -0.00045 2.79674 R21 2.01235 0.00011 0.00000 0.00003 0.00003 2.01238 R22 2.63410 0.00033 0.00000 0.00187 0.00191 2.63601 R23 2.25168 0.00071 0.00000 0.00018 0.00018 2.25187 R24 2.63218 0.00052 0.00000 0.00039 0.00042 2.63260 R25 2.25181 0.00054 0.00000 0.00024 0.00024 2.25204 A1 2.07557 0.00022 0.00000 -0.00124 -0.00133 2.07423 A2 2.08522 -0.00010 0.00000 0.00045 0.00051 2.08573 A3 2.09353 -0.00009 0.00000 0.00114 0.00118 2.09471 A4 2.07398 -0.00006 0.00000 0.00091 0.00082 2.07480 A5 2.08553 0.00001 0.00000 0.00025 0.00030 2.08583 A6 2.09680 0.00004 0.00000 -0.00190 -0.00186 2.09494 A7 2.09190 -0.00001 0.00000 0.00595 0.00584 2.09773 A8 1.70578 0.00024 0.00000 0.00089 0.00096 1.70674 A9 2.08154 0.00007 0.00000 -0.00118 -0.00118 2.08036 A10 1.64621 -0.00004 0.00000 -0.00919 -0.00927 1.63694 A11 2.03859 -0.00009 0.00000 -0.00305 -0.00294 2.03565 A12 1.71293 -0.00013 0.00000 0.00397 0.00397 1.71690 A13 1.96439 -0.00004 0.00000 -0.00078 -0.00122 1.96317 A14 1.86243 -0.00004 0.00000 0.00221 0.00234 1.86476 A15 1.93112 0.00018 0.00000 -0.00043 -0.00030 1.93082 A16 1.89912 -0.00011 0.00000 -0.00049 -0.00037 1.89875 A17 1.93746 0.00004 0.00000 0.00125 0.00138 1.93884 A18 1.86475 -0.00004 0.00000 -0.00178 -0.00185 1.86290 A19 1.96193 -0.00002 0.00000 0.00126 0.00081 1.96274 A20 1.89818 -0.00005 0.00000 0.00014 0.00028 1.89846 A21 1.93926 0.00003 0.00000 -0.00047 -0.00035 1.93892 A22 1.86700 0.00011 0.00000 -0.00255 -0.00243 1.86457 A23 1.93070 -0.00005 0.00000 0.00055 0.00071 1.93141 A24 1.86224 -0.00002 0.00000 0.00098 0.00091 1.86315 A25 2.10257 -0.00013 0.00000 -0.00631 -0.00648 2.09610 A26 1.70759 0.00008 0.00000 0.00370 0.00378 1.71137 A27 2.07821 0.00017 0.00000 0.00111 0.00109 2.07931 A28 1.63129 0.00022 0.00000 0.01049 0.01042 1.64171 A29 2.03513 -0.00013 0.00000 -0.00022 -0.00015 2.03498 A30 1.71619 -0.00009 0.00000 -0.00037 -0.00035 1.71584 A31 1.87858 -0.00038 0.00000 0.00404 0.00395 1.88254 A32 1.65184 0.00033 0.00000 -0.00201 -0.00195 1.64989 A33 1.55157 0.00013 0.00000 0.00604 0.00607 1.55764 A34 1.88695 0.00026 0.00000 0.00004 0.00004 1.88699 A35 2.21689 0.00004 0.00000 -0.00144 -0.00149 2.21540 A36 2.10432 -0.00035 0.00000 -0.00233 -0.00232 2.10200 A37 1.87878 -0.00003 0.00000 -0.00459 -0.00467 1.87411 A38 1.63590 0.00006 0.00000 0.00991 0.00997 1.64586 A39 1.55743 0.00005 0.00000 -0.00150 -0.00147 1.55595 A40 1.88812 0.00023 0.00000 0.00060 0.00062 1.88874 A41 2.21674 0.00003 0.00000 0.00025 0.00021 2.21695 A42 2.10663 -0.00031 0.00000 -0.00208 -0.00206 2.10457 A43 1.85457 -0.00076 0.00000 -0.00196 -0.00201 1.85256 A44 2.29253 0.00000 0.00000 0.00102 0.00105 2.29358 A45 2.13600 0.00076 0.00000 0.00097 0.00100 2.13699 A46 1.93032 0.00101 0.00000 0.00139 0.00137 1.93169 A47 1.85518 -0.00079 0.00000 -0.00211 -0.00218 1.85300 A48 2.29110 0.00010 0.00000 0.00009 0.00011 2.29121 A49 2.13689 0.00069 0.00000 0.00200 0.00202 2.13891 D1 0.01544 -0.00009 0.00000 -0.01086 -0.01085 0.00459 D2 -2.87961 -0.00005 0.00000 -0.00727 -0.00728 -2.88689 D3 2.90117 0.00001 0.00000 -0.00915 -0.00912 2.89205 D4 0.00612 0.00005 0.00000 -0.00556 -0.00555 0.00057 D5 -0.59549 -0.00009 0.00000 -0.00903 -0.00894 -0.60443 D6 1.12768 0.00019 0.00000 0.00420 0.00417 1.13186 D7 2.94482 0.00017 0.00000 0.00633 0.00638 2.95120 D8 2.80320 -0.00019 0.00000 -0.01065 -0.01057 2.79263 D9 -1.75681 0.00009 0.00000 0.00259 0.00254 -1.75427 D10 0.06033 0.00008 0.00000 0.00471 0.00474 0.06508 D11 0.60086 0.00006 0.00000 -0.00294 -0.00301 0.59785 D12 -1.13633 -0.00003 0.00000 0.00595 0.00597 -1.13037 D13 -2.94946 -0.00005 0.00000 0.00106 0.00103 -2.94843 D14 -2.78891 0.00002 0.00000 -0.00624 -0.00629 -2.79520 D15 1.75709 -0.00007 0.00000 0.00265 0.00269 1.75978 D16 -0.05604 -0.00009 0.00000 -0.00224 -0.00225 -0.05828 D17 -0.60308 0.00011 0.00000 0.03833 0.03833 -0.56475 D18 1.47888 -0.00008 0.00000 0.03869 0.03868 1.51757 D19 -2.78194 -0.00005 0.00000 0.03760 0.03765 -2.74429 D20 1.16804 0.00036 0.00000 0.03499 0.03495 1.20299 D21 -3.03319 0.00017 0.00000 0.03536 0.03531 -2.99788 D22 -1.01083 0.00020 0.00000 0.03426 0.03428 -0.97655 D23 2.93746 0.00018 0.00000 0.03407 0.03405 2.97151 D24 -1.26376 -0.00001 0.00000 0.03444 0.03441 -1.22935 D25 0.75860 0.00002 0.00000 0.03334 0.03338 0.79197 D26 0.96590 -0.00009 0.00000 0.01284 0.01285 0.97875 D27 -0.96126 -0.00035 0.00000 0.00947 0.00947 -0.95178 D28 -3.06818 -0.00005 0.00000 0.01142 0.01140 -3.05679 D29 -1.14485 -0.00011 0.00000 0.00847 0.00859 -1.13626 D30 -3.07201 -0.00037 0.00000 0.00509 0.00522 -3.06679 D31 1.10425 -0.00007 0.00000 0.00705 0.00714 1.11139 D32 3.08093 0.00001 0.00000 0.01281 0.01285 3.09378 D33 1.15378 -0.00025 0.00000 0.00943 0.00947 1.16325 D34 -0.95315 0.00005 0.00000 0.01138 0.01139 -0.94175 D35 0.05389 -0.00027 0.00000 -0.05404 -0.05403 -0.00014 D36 2.11795 -0.00018 0.00000 -0.05636 -0.05638 2.06157 D37 -2.12048 -0.00021 0.00000 -0.05535 -0.05530 -2.17578 D38 -2.00658 -0.00013 0.00000 -0.05598 -0.05595 -2.06253 D39 0.05747 -0.00003 0.00000 -0.05830 -0.05830 -0.00082 D40 2.10223 -0.00006 0.00000 -0.05730 -0.05722 2.04501 D41 2.22927 -0.00003 0.00000 -0.05424 -0.05427 2.17500 D42 -1.98986 0.00006 0.00000 -0.05655 -0.05662 -2.04648 D43 0.05490 0.00003 0.00000 -0.05555 -0.05555 -0.00065 D44 0.52314 0.00017 0.00000 0.04354 0.04354 0.56668 D45 -1.24304 -0.00003 0.00000 0.03391 0.03396 -1.20907 D46 -3.00771 -0.00002 0.00000 0.02888 0.02893 -2.97879 D47 -1.55921 0.00017 0.00000 0.04429 0.04430 -1.51491 D48 2.95780 -0.00003 0.00000 0.03466 0.03472 2.99252 D49 1.19312 -0.00002 0.00000 0.02963 0.02968 1.22281 D50 2.70222 0.00015 0.00000 0.04428 0.04423 2.74645 D51 0.93605 -0.00005 0.00000 0.03465 0.03465 0.97069 D52 -0.82863 -0.00004 0.00000 0.02962 0.02961 -0.79902 D53 -0.99898 0.00008 0.00000 0.01410 0.01409 -0.98489 D54 0.93274 0.00041 0.00000 0.01424 0.01422 0.94696 D55 3.03730 0.00007 0.00000 0.01234 0.01235 3.04965 D56 1.11998 0.00000 0.00000 0.01031 0.01020 1.13018 D57 3.05170 0.00033 0.00000 0.01045 0.01033 3.06203 D58 -1.12693 -0.00001 0.00000 0.00855 0.00846 -1.11847 D59 -3.11182 -0.00010 0.00000 0.01209 0.01207 -3.09975 D60 -1.18011 0.00023 0.00000 0.01223 0.01221 -1.16790 D61 0.92446 -0.00011 0.00000 0.01034 0.01033 0.93479 D62 0.01985 0.00011 0.00000 -0.01637 -0.01636 0.00349 D63 1.76790 0.00025 0.00000 -0.00683 -0.00680 1.76110 D64 -1.77504 0.00005 0.00000 -0.01058 -0.01054 -1.78558 D65 -1.74554 -0.00021 0.00000 -0.01573 -0.01575 -1.76129 D66 0.00251 -0.00007 0.00000 -0.00619 -0.00619 -0.00368 D67 2.74275 -0.00027 0.00000 -0.00994 -0.00993 2.73282 D68 1.80677 -0.00002 0.00000 -0.00555 -0.00559 1.80118 D69 -2.72837 0.00013 0.00000 0.00399 0.00397 -2.72440 D70 0.01187 -0.00008 0.00000 0.00024 0.00023 0.01210 D71 -1.84911 0.00042 0.00000 0.00971 0.00976 -1.83935 D72 1.28673 0.00008 0.00000 0.00387 0.00392 1.29065 D73 0.07538 0.00019 0.00000 0.01329 0.01327 0.08865 D74 -3.07196 -0.00015 0.00000 0.00745 0.00743 -3.06453 D75 2.83771 0.00011 0.00000 0.00409 0.00407 2.84178 D76 -0.30964 -0.00023 0.00000 -0.00175 -0.00176 -0.31141 D77 1.83950 -0.00005 0.00000 -0.00415 -0.00419 1.83531 D78 -1.28800 -0.00014 0.00000 -0.00747 -0.00750 -1.29550 D79 -0.07945 -0.00009 0.00000 -0.00305 -0.00304 -0.08249 D80 3.07625 -0.00017 0.00000 -0.00637 -0.00635 3.06989 D81 -2.84976 0.00003 0.00000 -0.00017 -0.00016 -2.84992 D82 0.30593 -0.00006 0.00000 -0.00348 -0.00347 0.30246 D83 0.13019 0.00030 0.00000 0.01201 0.01200 0.14219 D84 -3.02394 0.00037 0.00000 0.01496 0.01495 -3.00899 D85 -0.12872 -0.00034 0.00000 -0.01565 -0.01564 -0.14437 D86 3.01800 -0.00003 0.00000 -0.01045 -0.01043 3.00756 Item Value Threshold Converged? Maximum Force 0.001163 0.000450 NO RMS Force 0.000269 0.000300 YES Maximum Displacement 0.097564 0.001800 NO RMS Displacement 0.019473 0.001200 NO Predicted change in Energy=-7.283855D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.399999 -1.720908 -2.665602 2 6 0 -4.342689 -0.325765 -2.695845 3 6 0 -4.774353 0.330151 -3.818983 4 6 0 -5.935207 -0.220981 -4.625676 5 6 0 -5.997039 -1.779443 -4.593919 6 6 0 -4.881313 -2.387204 -3.763235 7 6 0 -3.285968 -1.814482 -5.199336 8 6 0 -3.226440 -0.446422 -5.237604 9 6 0 -2.083601 -0.009585 -4.404891 10 8 0 -1.572089 -1.163970 -3.811982 11 6 0 -2.178307 -2.300045 -4.343583 12 1 0 -3.863170 -2.255125 -1.906579 13 1 0 -3.762153 0.195023 -1.960090 14 1 0 -4.570270 1.379359 -3.923912 15 1 0 -6.842798 0.173978 -4.180850 16 1 0 -5.901187 0.146502 -5.642397 17 1 0 -6.931801 -2.082486 -4.134183 18 1 0 -5.994524 -2.189639 -5.594967 19 1 0 -4.765734 -3.453489 -3.819939 20 1 0 -3.728363 -2.456417 -5.925110 21 1 0 -3.621526 0.191695 -5.993072 22 8 0 -1.622249 1.070555 -4.203776 23 8 0 -1.808595 -3.403580 -4.087177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396647 0.000000 3 C 2.382702 1.370401 0.000000 4 C 2.906636 2.504264 1.517261 0.000000 5 C 2.504470 2.907359 2.558491 1.560012 0.000000 6 C 1.371281 2.383058 2.720030 2.558714 1.517977 7 C 2.769410 3.098452 2.952985 3.144329 2.778069 8 C 3.101088 2.778688 2.238657 2.786162 3.141256 9 C 3.364439 2.850314 2.774681 3.863716 4.299200 10 O 3.101844 3.102350 3.533686 4.537413 4.535462 11 C 2.843754 3.361157 3.732639 4.303067 3.862177 12 H 1.072236 2.138997 3.342333 3.978011 3.464313 13 H 2.139015 1.072184 2.120917 3.464184 3.978730 14 H 3.350222 2.113620 1.074010 2.217343 3.530242 15 H 3.442940 2.950513 2.105660 1.085165 2.168360 16 H 3.821268 3.366618 2.151353 1.081629 2.194939 17 H 2.949151 3.443600 3.251884 2.167941 1.084884 18 H 3.367996 3.821975 3.315460 2.195144 1.081833 19 H 2.113787 3.350405 3.783650 3.530721 2.217564 20 H 3.408293 3.917299 3.646207 3.399392 2.716110 21 H 3.916136 3.414608 2.464720 2.719042 3.389111 22 O 4.227782 3.409452 3.260679 4.521910 5.235790 23 O 3.401123 4.222604 4.775814 5.239069 4.520805 6 7 8 9 10 6 C 0.000000 7 C 2.221604 0.000000 8 C 2.946014 1.369889 0.000000 9 C 3.727195 2.309650 1.479972 0.000000 10 O 3.528404 2.298977 2.298727 1.394916 0.000000 11 C 2.765980 1.481552 2.309496 2.293237 1.393114 12 H 2.121611 3.371880 3.843508 3.801431 3.173362 13 H 3.342416 3.841560 3.382386 2.972617 3.173759 14 H 3.782797 3.671071 2.620141 2.888603 3.933209 15 H 3.252918 4.200277 3.818333 4.768002 5.450370 16 H 3.315276 3.298657 2.769420 4.016185 4.879430 17 H 2.105934 3.807687 4.198088 5.279701 5.447384 18 H 2.152560 2.762887 3.290714 4.632951 4.877393 19 H 1.074029 2.603611 3.663557 4.404144 3.929545 20 H 2.451079 1.065149 2.182812 3.317121 3.284090 21 H 3.634550 2.183429 1.064903 2.219920 3.285601 22 O 4.771967 3.475995 2.437920 1.191636 2.269168 23 O 3.252623 2.438188 3.475421 3.419908 2.268814 11 12 13 14 15 11 C 0.000000 12 H 2.963068 0.000000 13 H 3.796706 2.452813 0.000000 14 H 4.408585 4.216526 2.431522 0.000000 15 H 5.282495 4.466658 3.797709 2.585217 0.000000 16 H 4.640296 4.886477 4.258779 2.498893 1.738823 17 H 4.763076 3.795856 4.467706 4.195880 2.258700 18 H 4.017670 4.260418 4.886965 4.190306 2.882009 19 H 2.880871 2.431388 4.216380 4.837917 4.195589 20 H 2.219990 4.025827 4.769975 4.407581 4.434087 21 H 3.318503 4.769145 4.035434 2.567505 3.696086 22 O 3.419020 4.621579 3.221781 2.977333 5.297029 23 O 1.191730 3.208619 4.614199 5.525397 6.176641 16 17 18 19 20 16 H 0.000000 17 H 2.881885 0.000000 18 H 2.338486 1.738925 0.000000 19 H 4.191723 2.582682 2.501593 0.000000 20 H 3.402393 3.689074 2.305570 2.549909 0.000000 21 H 2.306918 4.425527 3.385315 4.395348 2.651137 22 O 4.607908 6.175586 5.628594 5.522301 4.454014 23 O 5.636586 5.291006 4.611843 2.969609 2.821459 21 22 23 21 H 0.000000 22 O 2.823311 0.000000 23 O 4.454791 4.479532 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.815279 -0.702410 1.431447 2 6 0 -0.817394 0.694227 1.436110 3 6 0 -1.257942 1.359102 0.321723 4 6 0 -2.380404 0.779500 -0.518645 5 6 0 -2.375823 -0.780489 -0.525840 6 6 0 -1.249110 -1.360886 0.309569 7 6 0 0.344011 -0.685153 -1.083584 8 6 0 0.345408 0.684730 -1.087560 9 6 0 1.454344 1.148760 -0.224279 10 8 0 2.004924 0.002680 0.349438 11 6 0 1.457005 -1.144471 -0.220294 12 1 0 -0.268804 -1.232157 2.186710 13 1 0 -0.272143 1.220642 2.194507 14 1 0 -1.097343 2.418330 0.245947 15 1 0 -3.311430 1.124288 -0.080584 16 1 0 -2.345167 1.173416 -1.525378 17 1 0 -3.304287 -1.134380 -0.090306 18 1 0 -2.338947 -1.165036 -1.536348 19 1 0 -1.086946 -2.419546 0.229060 20 1 0 -0.058215 -1.326947 -1.832488 21 1 0 -0.063993 1.324184 -1.834224 22 8 0 1.865486 2.242158 0.011180 23 8 0 1.869387 -2.237370 0.015784 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2370261 0.8951928 0.6726134 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.7539096729 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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. NBasis= 137 RedAO= T EigKep= 2.91D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\new\Files\endo_opt+freq_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001917 0.000745 0.000906 Ang= 0.26 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+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. Keep R1 ints in memory in canonical form, NReq=46075041. 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) = -605.610358652 A.U. after 12 cycles NFock= 12 Conv=0.65D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000138987 0.000351023 -0.000223258 2 6 -0.000101662 -0.000386334 0.000051189 3 6 0.000329326 0.000034640 -0.000040211 4 6 -0.000100521 0.000103511 -0.000074600 5 6 0.000004658 -0.000123331 0.000050343 6 6 -0.000262337 0.000026806 0.000369091 7 6 0.000494868 -0.000243028 -0.000244609 8 6 -0.000589810 0.000217187 0.000359377 9 6 0.000268708 -0.000007230 0.000228449 10 8 -0.000332247 0.000260415 -0.000110173 11 6 0.000007125 -0.000341498 -0.000162887 12 1 -0.000081272 0.000019404 0.000020688 13 1 -0.000035079 -0.000020802 0.000033706 14 1 -0.000022491 -0.000003877 0.000021607 15 1 0.000087881 -0.000064341 -0.000020261 16 1 -0.000022501 -0.000014835 -0.000041309 17 1 -0.000043001 -0.000007047 0.000009519 18 1 0.000044130 0.000057778 0.000072391 19 1 -0.000038008 -0.000024919 0.000017933 20 1 0.000052217 0.000036963 -0.000064373 21 1 0.000140756 0.000012131 -0.000128602 22 8 0.000039874 0.000235076 -0.000111049 23 8 0.000020397 -0.000117691 -0.000012961 ------------------------------------------------------------------- Cartesian Forces: Max 0.000589810 RMS 0.000179811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000364245 RMS 0.000079813 Search for a saddle point. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05024 0.00130 0.00922 0.01059 0.01524 Eigenvalues --- 0.01752 0.01792 0.02131 0.02273 0.02772 Eigenvalues --- 0.02931 0.03460 0.03600 0.03723 0.04344 Eigenvalues --- 0.04835 0.05125 0.05168 0.05604 0.06302 Eigenvalues --- 0.07244 0.07351 0.07425 0.07798 0.08213 Eigenvalues --- 0.08368 0.08696 0.09646 0.10454 0.10907 Eigenvalues --- 0.11161 0.12551 0.12984 0.14296 0.15449 Eigenvalues --- 0.15652 0.20197 0.22276 0.24018 0.24685 Eigenvalues --- 0.24991 0.25138 0.25800 0.28432 0.28968 Eigenvalues --- 0.32263 0.35509 0.35523 0.35777 0.35781 Eigenvalues --- 0.35807 0.35813 0.36024 0.36034 0.37108 Eigenvalues --- 0.37114 0.38728 0.39298 0.42894 0.45173 Eigenvalues --- 0.47201 1.10363 1.104521000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R15 D69 R1 D67 1 0.57782 0.56449 -0.15209 0.14740 0.14666 D82 D14 D8 D11 D75 1 -0.14535 -0.12535 0.11973 -0.11773 0.11647 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.17745 0.14740 -0.00001 -0.05024 2 R2 0.14138 -0.08614 0.00003 0.00130 3 R3 0.00021 0.00146 -0.00001 0.00922 4 R4 0.13469 -0.08842 -0.00014 0.01059 5 R5 0.00020 0.00143 0.00003 0.01524 6 R6 -0.03402 -0.00002 -0.00001 0.01752 7 R7 -0.66673 0.57782 -0.00008 0.01792 8 R8 -0.00096 -0.00012 -0.00005 0.02131 9 R9 0.00303 0.00799 -0.00002 0.02273 10 R10 0.00059 -0.00006 -0.00002 0.02772 11 R11 -0.00040 0.00211 0.00004 0.02931 12 R12 -0.02437 -0.00012 -0.00011 0.03460 13 R13 0.00055 0.00105 0.00002 0.03600 14 R14 -0.00037 0.00164 -0.00012 0.03723 15 R15 -0.54294 0.56449 0.00007 0.04344 16 R16 -0.00095 -0.00048 -0.00001 0.04835 17 R17 0.14826 -0.11360 0.00007 0.05125 18 R18 -0.03421 0.00245 -0.00001 0.05168 19 R19 -0.00277 -0.00580 0.00004 0.05604 20 R20 -0.03133 0.00663 0.00005 0.06302 21 R21 -0.00281 -0.00627 0.00003 0.07244 22 R22 0.00532 -0.00086 0.00001 0.07351 23 R23 0.00038 -0.00261 0.00017 0.07425 24 R24 0.00345 -0.00125 -0.00012 0.07798 25 R25 0.00039 -0.00167 -0.00019 0.08213 26 A1 0.03375 0.01095 -0.00003 0.08368 27 A2 -0.01007 -0.01976 0.00023 0.08696 28 A3 -0.02818 0.00713 0.00008 0.09646 29 A4 0.02726 0.00729 0.00025 0.10454 30 A5 -0.00803 -0.01573 -0.00007 0.10907 31 A6 -0.02330 0.00724 0.00008 0.11161 32 A7 -0.02452 0.03398 -0.00020 0.12551 33 A8 -0.03026 -0.04069 -0.00011 0.12984 34 A9 0.02536 0.00130 -0.00001 0.14296 35 A10 0.00328 -0.05253 -0.00002 0.15449 36 A11 0.01937 0.00556 0.00004 0.15652 37 A12 -0.02472 -0.00954 -0.00005 0.20197 38 A13 0.01621 0.01724 0.00029 0.22276 39 A14 0.00507 -0.01040 -0.00023 0.24018 40 A15 -0.01840 0.00861 0.00013 0.24685 41 A16 -0.00283 -0.01193 0.00011 0.24991 42 A17 0.00146 0.00122 0.00026 0.25138 43 A18 -0.00205 -0.00702 0.00000 0.25800 44 A19 0.02663 0.01922 0.00010 0.28432 45 A20 -0.00671 -0.01060 0.00003 0.28968 46 A21 -0.00071 0.00091 -0.00046 0.32263 47 A22 0.00484 -0.01030 0.00004 0.35509 48 A23 -0.02446 0.00427 -0.00008 0.35523 49 A24 -0.00047 -0.00566 -0.00003 0.35777 50 A25 -0.03886 0.02922 0.00001 0.35781 51 A26 -0.08571 -0.03295 -0.00001 0.35807 52 A27 0.03403 0.00680 -0.00012 0.35813 53 A28 -0.04109 -0.04603 -0.00002 0.36024 54 A29 0.02483 0.00740 0.00000 0.36034 55 A30 0.07855 -0.02846 -0.00002 0.37108 56 A31 0.09160 -0.02387 -0.00003 0.37114 57 A32 -0.03817 -0.06593 0.00013 0.38728 58 A33 -0.09656 -0.05233 0.00010 0.39298 59 A34 -0.01793 0.02209 -0.00009 0.42894 60 A35 0.03247 0.02367 -0.00024 0.45173 61 A36 0.00560 0.01375 0.00021 0.47201 62 A37 -0.01350 -0.00796 -0.00006 1.10363 63 A38 0.00260 -0.07029 0.00023 1.10452 64 A39 -0.03021 -0.05278 0.000001000.00000 65 A40 -0.02886 0.01531 0.000001000.00000 66 A41 0.01397 0.01760 0.000001000.00000 67 A42 0.03461 0.02026 0.000001000.00000 68 A43 0.02573 -0.01076 0.000001000.00000 69 A44 -0.02576 0.00368 0.000001000.00000 70 A45 0.00006 0.00742 0.000001000.00000 71 A46 -0.00253 -0.00641 0.000001000.00000 72 A47 0.02094 -0.01275 0.000001000.00000 73 A48 -0.02355 0.00422 0.000001000.00000 74 A49 0.00262 0.00840 0.000001000.00000 75 D1 0.00440 0.00646 0.000001000.00000 76 D2 0.02586 0.01069 0.000001000.00000 77 D3 -0.01941 0.00022 0.000001000.00000 78 D4 0.00205 0.00445 0.000001000.00000 79 D5 0.04420 0.10946 0.000001000.00000 80 D6 -0.06604 0.04201 0.000001000.00000 81 D7 -0.01590 -0.00975 0.000001000.00000 82 D8 0.06538 0.11973 0.000001000.00000 83 D9 -0.04486 0.05228 0.000001000.00000 84 D10 0.00528 0.00052 0.000001000.00000 85 D11 -0.04446 -0.11773 0.000001000.00000 86 D12 -0.02419 -0.03875 0.000001000.00000 87 D13 0.01630 -0.00301 0.000001000.00000 88 D14 -0.06374 -0.12535 0.000001000.00000 89 D15 -0.04348 -0.04637 0.000001000.00000 90 D16 -0.00299 -0.01062 0.000001000.00000 91 D17 0.04592 0.10453 0.000001000.00000 92 D18 0.05510 0.09317 0.000001000.00000 93 D19 0.04599 0.08343 0.000001000.00000 94 D20 0.00796 0.03125 0.000001000.00000 95 D21 0.01715 0.01989 0.000001000.00000 96 D22 0.00804 0.01015 0.000001000.00000 97 D23 -0.01502 -0.00618 0.000001000.00000 98 D24 -0.00583 -0.01754 0.000001000.00000 99 D25 -0.01494 -0.02728 0.000001000.00000 100 D26 -0.01100 0.01172 0.000001000.00000 101 D27 0.02151 0.02246 0.000001000.00000 102 D28 -0.01091 0.00819 0.000001000.00000 103 D29 0.01825 -0.00598 0.000001000.00000 104 D30 0.05076 0.00476 0.000001000.00000 105 D31 0.01834 -0.00951 0.000001000.00000 106 D32 0.00154 0.00033 0.000001000.00000 107 D33 0.03405 0.01107 0.000001000.00000 108 D34 0.00163 -0.00319 0.000001000.00000 109 D35 -0.00284 -0.00056 0.000001000.00000 110 D36 0.01495 -0.00858 0.000001000.00000 111 D37 0.00988 -0.02140 0.000001000.00000 112 D38 -0.01713 0.00964 0.000001000.00000 113 D39 0.00066 0.00163 0.000001000.00000 114 D40 -0.00441 -0.01120 0.000001000.00000 115 D41 -0.01376 0.02475 0.000001000.00000 116 D42 0.00402 0.01673 0.000001000.00000 117 D43 -0.00105 0.00391 0.000001000.00000 118 D44 -0.04628 -0.10264 0.000001000.00000 119 D45 0.08660 -0.04175 0.000001000.00000 120 D46 0.01497 0.01334 0.000001000.00000 121 D47 -0.05656 -0.09412 0.000001000.00000 122 D48 0.07632 -0.03323 0.000001000.00000 123 D49 0.00469 0.02186 0.000001000.00000 124 D50 -0.04605 -0.08379 0.000001000.00000 125 D51 0.08683 -0.02290 0.000001000.00000 126 D52 0.01520 0.03219 0.000001000.00000 127 D53 0.03174 -0.01498 0.000001000.00000 128 D54 0.01715 -0.02094 0.000001000.00000 129 D55 0.01344 -0.01362 0.000001000.00000 130 D56 -0.03108 -0.00021 0.000001000.00000 131 D57 -0.04566 -0.00617 0.000001000.00000 132 D58 -0.04938 0.00116 0.000001000.00000 133 D59 -0.00168 -0.00640 0.000001000.00000 134 D60 -0.01627 -0.01236 0.000001000.00000 135 D61 -0.01998 -0.00504 0.000001000.00000 136 D62 -0.00112 0.00275 0.000001000.00000 137 D63 -0.01451 -0.07324 0.000001000.00000 138 D64 0.04404 0.07182 0.000001000.00000 139 D65 0.01246 0.07759 0.000001000.00000 140 D66 -0.00094 0.00160 0.000001000.00000 141 D67 0.05761 0.14666 0.000001000.00000 142 D68 -0.03750 -0.07609 0.000001000.00000 143 D69 -0.05090 -0.15209 0.000001000.00000 144 D70 0.00765 -0.00703 0.000001000.00000 145 D71 -0.06971 0.01798 0.000001000.00000 146 D72 -0.06839 0.00480 0.000001000.00000 147 D73 0.01034 -0.02802 0.000001000.00000 148 D74 0.01166 -0.04121 0.000001000.00000 149 D75 0.06467 0.11647 0.000001000.00000 150 D76 0.06598 0.10329 0.000001000.00000 151 D77 -0.02805 -0.00670 0.000001000.00000 152 D78 -0.03133 -0.04401 0.000001000.00000 153 D79 -0.00882 0.02530 0.000001000.00000 154 D80 -0.01211 -0.01201 0.000001000.00000 155 D81 -0.05854 -0.10805 0.000001000.00000 156 D82 -0.06183 -0.14535 0.000001000.00000 157 D83 0.01682 -0.04578 0.000001000.00000 158 D84 0.01952 -0.01264 0.000001000.00000 159 D85 -0.01708 0.04703 0.000001000.00000 160 D86 -0.01803 0.05880 0.000001000.00000 RFO step: Lambda0=1.223775289D-09 Lambda=-9.25780630D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00255056 RMS(Int)= 0.00000360 Iteration 2 RMS(Cart)= 0.00000421 RMS(Int)= 0.00000102 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63928 -0.00029 0.00000 -0.00112 -0.00112 2.63816 R2 2.59135 -0.00007 0.00000 -0.00041 -0.00041 2.59094 R3 2.02623 -0.00004 0.00000 -0.00011 -0.00011 2.02612 R4 2.58968 0.00005 0.00000 0.00009 0.00009 2.58977 R5 2.02613 -0.00001 0.00000 -0.00004 -0.00004 2.02609 R6 2.86721 0.00008 0.00000 0.00033 0.00033 2.86754 R7 4.23045 -0.00016 0.00000 -0.00278 -0.00278 4.22767 R8 2.02958 -0.00001 0.00000 -0.00003 -0.00003 2.02956 R9 2.94800 0.00001 0.00000 0.00021 0.00021 2.94820 R10 2.05067 -0.00011 0.00000 -0.00034 -0.00034 2.05033 R11 2.04398 0.00003 0.00000 0.00012 0.00012 2.04411 R12 2.86856 -0.00009 0.00000 -0.00008 -0.00008 2.86848 R13 2.05013 0.00004 0.00000 0.00013 0.00013 2.05026 R14 2.04437 -0.00009 0.00000 -0.00030 -0.00030 2.04407 R15 4.19822 0.00036 0.00000 0.00513 0.00513 4.20335 R16 2.02962 0.00002 0.00000 0.00010 0.00010 2.02973 R17 2.58872 0.00030 0.00000 0.00090 0.00090 2.58962 R18 2.79973 -0.00010 0.00000 -0.00039 -0.00039 2.79934 R19 2.01284 0.00000 0.00000 -0.00001 -0.00001 2.01283 R20 2.79674 0.00009 0.00000 0.00032 0.00032 2.79706 R21 2.01238 0.00005 0.00000 0.00019 0.00019 2.01256 R22 2.63601 -0.00009 0.00000 -0.00009 -0.00009 2.63592 R23 2.25187 0.00021 0.00000 0.00021 0.00021 2.25207 R24 2.63260 0.00024 0.00000 0.00080 0.00080 2.63340 R25 2.25204 0.00011 0.00000 0.00012 0.00012 2.25216 A1 2.07423 0.00010 0.00000 0.00045 0.00045 2.07468 A2 2.08573 -0.00005 0.00000 -0.00001 -0.00001 2.08572 A3 2.09471 -0.00003 0.00000 0.00014 0.00014 2.09485 A4 2.07480 0.00002 0.00000 0.00009 0.00009 2.07489 A5 2.08583 -0.00004 0.00000 -0.00041 -0.00041 2.08542 A6 2.09494 0.00002 0.00000 0.00034 0.00034 2.09528 A7 2.09773 -0.00007 0.00000 -0.00106 -0.00106 2.09667 A8 1.70674 0.00005 0.00000 0.00152 0.00152 1.70825 A9 2.08036 0.00006 0.00000 0.00001 0.00001 2.08036 A10 1.63694 0.00002 0.00000 0.00053 0.00053 1.63748 A11 2.03565 0.00000 0.00000 0.00028 0.00028 2.03593 A12 1.71690 -0.00004 0.00000 -0.00014 -0.00014 1.71676 A13 1.96317 -0.00003 0.00000 -0.00027 -0.00027 1.96290 A14 1.86476 0.00001 0.00000 -0.00030 -0.00030 1.86446 A15 1.93082 0.00003 0.00000 0.00067 0.00067 1.93149 A16 1.89875 -0.00004 0.00000 -0.00050 -0.00050 1.89825 A17 1.93884 0.00003 0.00000 -0.00003 -0.00003 1.93881 A18 1.86290 0.00000 0.00000 0.00044 0.00044 1.86334 A19 1.96274 0.00001 0.00000 0.00013 0.00013 1.96287 A20 1.89846 -0.00002 0.00000 0.00001 0.00001 1.89847 A21 1.93892 -0.00001 0.00000 -0.00037 -0.00037 1.93855 A22 1.86457 0.00000 0.00000 0.00053 0.00053 1.86510 A23 1.93141 -0.00001 0.00000 -0.00044 -0.00044 1.93097 A24 1.86315 0.00001 0.00000 0.00019 0.00019 1.86334 A25 2.09610 -0.00003 0.00000 0.00047 0.00047 2.09657 A26 1.71137 -0.00001 0.00000 -0.00044 -0.00044 1.71093 A27 2.07931 0.00004 0.00000 0.00025 0.00025 2.07956 A28 1.64171 0.00002 0.00000 -0.00105 -0.00105 1.64066 A29 2.03498 -0.00002 0.00000 -0.00034 -0.00034 2.03464 A30 1.71584 0.00001 0.00000 0.00055 0.00055 1.71639 A31 1.88254 -0.00018 0.00000 -0.00227 -0.00227 1.88026 A32 1.64989 0.00003 0.00000 0.00144 0.00145 1.65134 A33 1.55764 0.00013 0.00000 0.00032 0.00032 1.55796 A34 1.88699 0.00006 0.00000 0.00030 0.00030 1.88729 A35 2.21540 -0.00001 0.00000 -0.00001 -0.00001 2.21539 A36 2.10200 -0.00004 0.00000 -0.00004 -0.00004 2.10197 A37 1.87411 0.00008 0.00000 0.00185 0.00185 1.87595 A38 1.64586 -0.00004 0.00000 -0.00117 -0.00117 1.64470 A39 1.55595 0.00003 0.00000 0.00133 0.00133 1.55729 A40 1.88874 0.00003 0.00000 0.00017 0.00016 1.88890 A41 2.21695 -0.00001 0.00000 -0.00064 -0.00064 2.21631 A42 2.10457 -0.00006 0.00000 -0.00046 -0.00046 2.10411 A43 1.85256 -0.00017 0.00000 -0.00112 -0.00113 1.85144 A44 2.29358 -0.00006 0.00000 -0.00016 -0.00016 2.29342 A45 2.13699 0.00024 0.00000 0.00128 0.00128 2.13828 A46 1.93169 0.00028 0.00000 0.00102 0.00102 1.93271 A47 1.85300 -0.00020 0.00000 -0.00106 -0.00106 1.85194 A48 2.29121 0.00006 0.00000 0.00040 0.00040 2.29161 A49 2.13891 0.00014 0.00000 0.00068 0.00068 2.13959 D1 0.00459 -0.00005 0.00000 -0.00087 -0.00087 0.00372 D2 -2.88689 -0.00007 0.00000 -0.00101 -0.00101 -2.88790 D3 2.89205 0.00003 0.00000 0.00172 0.00172 2.89377 D4 0.00057 0.00001 0.00000 0.00158 0.00158 0.00215 D5 -0.60443 0.00002 0.00000 0.00175 0.00175 -0.60268 D6 1.13186 0.00003 0.00000 0.00035 0.00035 1.13221 D7 2.95120 0.00004 0.00000 0.00080 0.00080 2.95200 D8 2.79263 -0.00005 0.00000 -0.00083 -0.00083 2.79180 D9 -1.75427 -0.00004 0.00000 -0.00223 -0.00223 -1.75650 D10 0.06508 -0.00003 0.00000 -0.00178 -0.00178 0.06330 D11 0.59785 0.00002 0.00000 0.00211 0.00211 0.59996 D12 -1.13037 -0.00002 0.00000 0.00080 0.00080 -1.12956 D13 -2.94843 -0.00002 0.00000 0.00004 0.00004 -2.94839 D14 -2.79520 0.00003 0.00000 0.00214 0.00214 -2.79305 D15 1.75978 0.00000 0.00000 0.00083 0.00083 1.76061 D16 -0.05828 -0.00001 0.00000 0.00007 0.00007 -0.05822 D17 -0.56475 0.00003 0.00000 -0.00416 -0.00416 -0.56891 D18 1.51757 -0.00003 0.00000 -0.00512 -0.00512 1.51244 D19 -2.74429 0.00000 0.00000 -0.00443 -0.00443 -2.74872 D20 1.20299 0.00009 0.00000 -0.00225 -0.00225 1.20074 D21 -2.99788 0.00003 0.00000 -0.00322 -0.00322 -3.00110 D22 -0.97655 0.00005 0.00000 -0.00252 -0.00252 -0.97907 D23 2.97151 0.00006 0.00000 -0.00208 -0.00208 2.96943 D24 -1.22935 -0.00001 0.00000 -0.00305 -0.00305 -1.23240 D25 0.79197 0.00002 0.00000 -0.00235 -0.00235 0.78962 D26 0.97875 -0.00008 0.00000 -0.00308 -0.00308 0.97566 D27 -0.95178 -0.00011 0.00000 -0.00320 -0.00320 -0.95498 D28 -3.05679 -0.00005 0.00000 -0.00281 -0.00281 -3.05960 D29 -1.13626 -0.00002 0.00000 -0.00235 -0.00235 -1.13861 D30 -3.06679 -0.00005 0.00000 -0.00247 -0.00247 -3.06926 D31 1.11139 0.00001 0.00000 -0.00208 -0.00208 1.10931 D32 3.09378 -0.00001 0.00000 -0.00272 -0.00272 3.09106 D33 1.16325 -0.00005 0.00000 -0.00284 -0.00284 1.16041 D34 -0.94175 0.00001 0.00000 -0.00246 -0.00245 -0.94421 D35 -0.00014 -0.00002 0.00000 0.00488 0.00488 0.00475 D36 2.06157 -0.00002 0.00000 0.00562 0.00562 2.06720 D37 -2.17578 -0.00001 0.00000 0.00565 0.00565 -2.17013 D38 -2.06253 0.00001 0.00000 0.00575 0.00575 -2.05678 D39 -0.00082 0.00001 0.00000 0.00649 0.00649 0.00566 D40 2.04501 0.00002 0.00000 0.00651 0.00651 2.05152 D41 2.17500 0.00002 0.00000 0.00554 0.00554 2.18054 D42 -2.04648 0.00002 0.00000 0.00628 0.00628 -2.04020 D43 -0.00065 0.00003 0.00000 0.00631 0.00631 0.00566 D44 0.56668 -0.00001 0.00000 -0.00404 -0.00404 0.56264 D45 -1.20907 -0.00001 0.00000 -0.00298 -0.00298 -1.21205 D46 -2.97879 -0.00002 0.00000 -0.00299 -0.00299 -2.98177 D47 -1.51491 0.00000 0.00000 -0.00447 -0.00447 -1.51938 D48 2.99252 0.00000 0.00000 -0.00341 -0.00341 2.98911 D49 1.22281 -0.00001 0.00000 -0.00342 -0.00342 1.21939 D50 2.74645 -0.00002 0.00000 -0.00476 -0.00476 2.74169 D51 0.97069 -0.00001 0.00000 -0.00370 -0.00370 0.96699 D52 -0.79902 -0.00003 0.00000 -0.00371 -0.00371 -0.80273 D53 -0.98489 0.00004 0.00000 -0.00212 -0.00212 -0.98701 D54 0.94696 0.00008 0.00000 -0.00173 -0.00173 0.94523 D55 3.04965 0.00004 0.00000 -0.00169 -0.00169 3.04795 D56 1.13018 0.00001 0.00000 -0.00193 -0.00193 1.12825 D57 3.06203 0.00005 0.00000 -0.00154 -0.00154 3.06049 D58 -1.11847 0.00002 0.00000 -0.00150 -0.00150 -1.11997 D59 -3.09975 -0.00001 0.00000 -0.00241 -0.00241 -3.10216 D60 -1.16790 0.00003 0.00000 -0.00201 -0.00201 -1.16991 D61 0.93479 0.00000 0.00000 -0.00198 -0.00198 0.93281 D62 0.00349 0.00002 0.00000 0.00281 0.00281 0.00630 D63 1.76110 0.00002 0.00000 0.00230 0.00229 1.76340 D64 -1.78558 -0.00009 0.00000 -0.00023 -0.00023 -1.78581 D65 -1.76129 0.00004 0.00000 0.00197 0.00197 -1.75932 D66 -0.00368 0.00004 0.00000 0.00146 0.00146 -0.00222 D67 2.73282 -0.00007 0.00000 -0.00107 -0.00107 2.73176 D68 1.80118 0.00003 0.00000 0.00132 0.00132 1.80249 D69 -2.72440 0.00003 0.00000 0.00080 0.00080 -2.72360 D70 0.01210 -0.00008 0.00000 -0.00172 -0.00172 0.01038 D71 -1.83935 0.00015 0.00000 0.00310 0.00310 -1.83625 D72 1.29065 0.00012 0.00000 0.00487 0.00487 1.29552 D73 0.08865 -0.00002 0.00000 0.00127 0.00127 0.08992 D74 -3.06453 -0.00005 0.00000 0.00304 0.00304 -3.06149 D75 2.84178 -0.00001 0.00000 0.00188 0.00188 2.84365 D76 -0.31141 -0.00004 0.00000 0.00365 0.00365 -0.30776 D77 1.83531 0.00003 0.00000 -0.00212 -0.00212 1.83319 D78 -1.29550 0.00000 0.00000 -0.00186 -0.00186 -1.29736 D79 -0.08249 -0.00005 0.00000 -0.00369 -0.00369 -0.08618 D80 3.06989 -0.00008 0.00000 -0.00344 -0.00343 3.06646 D81 -2.84992 0.00004 0.00000 -0.00130 -0.00130 -2.85121 D82 0.30246 0.00001 0.00000 -0.00104 -0.00104 0.30142 D83 0.14219 0.00006 0.00000 0.00469 0.00469 0.14688 D84 -3.00899 0.00008 0.00000 0.00446 0.00446 -3.00453 D85 -0.14437 -0.00004 0.00000 -0.00384 -0.00385 -0.14821 D86 3.00756 -0.00001 0.00000 -0.00542 -0.00542 3.00214 Item Value Threshold Converged? Maximum Force 0.000364 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.010570 0.001800 NO RMS Displacement 0.002551 0.001200 NO Predicted change in Energy=-4.628287D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.401541 -1.721153 -2.665007 2 6 0 -4.342643 -0.326671 -2.695329 3 6 0 -4.772434 0.329746 -3.818951 4 6 0 -5.935160 -0.219860 -4.624316 5 6 0 -5.996758 -1.778490 -4.595018 6 6 0 -4.883321 -2.387405 -3.762192 7 6 0 -3.284467 -1.816365 -5.199260 8 6 0 -3.227487 -0.447732 -5.237991 9 6 0 -2.084460 -0.008271 -4.406616 10 8 0 -1.574165 -1.161608 -3.810734 11 6 0 -2.176478 -2.299899 -4.343138 12 1 0 -3.867384 -2.255784 -1.904477 13 1 0 -3.762251 0.193149 -1.958810 14 1 0 -4.566994 1.378690 -3.923722 15 1 0 -6.841496 0.173680 -4.176122 16 1 0 -5.903975 0.149331 -5.640577 17 1 0 -6.933120 -2.082433 -4.138988 18 1 0 -5.990583 -2.186816 -5.596641 19 1 0 -4.769565 -3.453975 -3.818260 20 1 0 -3.725882 -2.459343 -5.924701 21 1 0 -3.622984 0.188848 -5.994678 22 8 0 -1.623227 1.072672 -4.208915 23 8 0 -1.803001 -3.402588 -4.088267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396055 0.000000 3 C 2.382296 1.370449 0.000000 4 C 2.905987 2.503699 1.517436 0.000000 5 C 2.504585 2.907352 2.558497 1.560122 0.000000 6 C 1.371064 2.382678 2.720005 2.558881 1.517932 7 C 2.771165 3.099773 2.953826 3.147311 2.779040 8 C 3.101652 2.779093 2.237187 2.785681 3.138979 9 C 3.366902 2.851188 2.772148 3.862649 4.298284 10 O 3.101585 3.099310 3.528899 4.535095 4.533758 11 C 2.846397 3.361723 3.732130 4.305034 3.863916 12 H 1.072175 2.138410 3.342049 3.977211 3.464254 13 H 2.138214 1.072160 2.121144 3.463673 3.978690 14 H 3.349742 2.113656 1.073996 2.217673 3.530248 15 H 3.439076 2.947433 2.105456 1.084986 2.167954 16 H 3.822308 3.367317 2.152036 1.081694 2.195062 17 H 2.951616 3.446363 3.254166 2.168097 1.084951 18 H 3.366953 3.820138 3.313178 2.194858 1.081673 19 H 2.113790 3.350115 3.783723 3.530983 2.217342 20 H 3.409845 3.918868 3.648078 3.403997 2.718178 21 H 3.916754 3.416046 2.464726 2.718657 3.385892 22 O 4.231801 3.412379 3.259067 4.520616 5.235071 23 O 3.406655 4.225083 4.777068 5.243267 4.525714 6 7 8 9 10 6 C 0.000000 7 C 2.224317 0.000000 8 C 2.946540 1.370365 0.000000 9 C 3.729502 2.310304 1.480142 0.000000 10 O 3.529227 2.298226 2.297858 1.394871 0.000000 11 C 2.769866 1.481347 2.309957 2.294353 1.393535 12 H 2.121451 3.374681 3.845885 3.806682 3.176458 13 H 3.341892 3.842777 3.383744 2.974442 3.170600 14 H 3.782807 3.671546 2.618664 2.884410 3.927201 15 H 3.250375 4.202326 3.817693 4.766091 5.446216 16 H 3.317393 3.304625 2.771669 4.016988 4.879973 17 H 2.106337 3.808889 4.196637 5.280461 5.447390 18 H 2.152085 2.760110 3.284470 4.628176 4.872910 19 H 1.074085 2.606615 3.664851 4.407815 3.932630 20 H 2.453831 1.065145 2.183242 3.317620 3.283726 21 H 3.634490 2.183612 1.065002 2.219877 3.284966 22 O 4.774924 3.476641 2.438089 1.191746 2.270013 23 O 3.259646 2.438268 3.475945 3.420812 2.269665 11 12 13 14 15 11 C 0.000000 12 H 2.967857 0.000000 13 H 3.796707 2.451791 0.000000 14 H 4.407096 4.216184 2.431871 0.000000 15 H 5.282886 4.461839 3.794549 2.586332 0.000000 16 H 4.645031 4.887814 4.259614 2.499287 1.739013 17 H 4.765985 3.797608 4.470554 4.198126 2.258278 18 H 4.016398 4.259672 4.885029 4.187851 2.883378 19 H 2.886432 2.431493 4.215893 4.838059 4.192952 20 H 2.219778 4.027860 4.771302 4.409296 4.438174 21 H 3.318708 4.771341 4.038272 2.568217 3.696781 22 O 3.420283 4.628746 3.226756 2.973340 5.295243 23 O 1.191792 3.216485 4.615471 5.525157 6.179308 16 17 18 19 20 16 H 0.000000 17 H 2.880049 0.000000 18 H 2.338165 1.738972 0.000000 19 H 4.194228 2.581659 2.501843 0.000000 20 H 3.410279 3.690150 2.304510 2.552579 0.000000 21 H 2.308651 4.422590 3.377534 4.395635 2.651113 22 O 4.607279 6.176936 5.623508 5.526535 4.454235 23 O 5.643030 5.297499 4.614015 2.979269 2.821288 21 22 23 21 H 0.000000 22 O 2.822963 0.000000 23 O 4.454790 4.480494 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.817867 -0.704567 1.431102 2 6 0 -0.818883 0.691475 1.436852 3 6 0 -1.256946 1.357704 0.322235 4 6 0 -2.380500 0.779794 -0.518158 5 6 0 -2.375056 -0.780280 -0.529097 6 6 0 -1.251056 -1.362261 0.308782 7 6 0 0.346498 -0.686297 -1.083510 8 6 0 0.344834 0.684064 -1.086849 9 6 0 1.453023 1.150450 -0.223587 10 8 0 2.002262 0.005014 0.352587 11 6 0 1.459219 -1.143891 -0.219306 12 1 0 -0.274465 -1.235305 2.187799 13 1 0 -0.274532 1.216469 2.196846 14 1 0 -1.095313 2.416843 0.247637 15 1 0 -3.310736 1.122430 -0.077185 16 1 0 -2.347534 1.176129 -1.524087 17 1 0 -3.305223 -1.135743 -0.098337 18 1 0 -2.333664 -1.161938 -1.540353 19 1 0 -1.090261 -2.421174 0.228118 20 1 0 -0.053888 -1.328627 -1.832933 21 1 0 -0.064541 1.322464 -1.834569 22 8 0 1.863487 2.244687 0.009702 23 8 0 1.875569 -2.235788 0.014747 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2364959 0.8947621 0.6723569 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6396490333 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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. NBasis= 137 RedAO= T EigKep= 2.91D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\new\Files\endo_opt+freq_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000232 0.000285 -0.000383 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=46075041. 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) = -605.610362932 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005016 -0.000070130 -0.000022486 2 6 0.000097098 0.000019364 0.000036324 3 6 0.000195318 0.000038634 -0.000175833 4 6 -0.000005362 -0.000004013 -0.000032443 5 6 0.000043491 -0.000043548 -0.000012811 6 6 -0.000169349 -0.000119655 0.000149175 7 6 0.000225125 0.000143714 -0.000132059 8 6 -0.000490885 0.000011330 0.000200799 9 6 -0.000062533 -0.000278149 0.000145307 10 8 0.000212903 0.000161135 0.000105064 11 6 -0.000076621 0.000011625 -0.000275312 12 1 0.000012276 -0.000020515 -0.000001168 13 1 -0.000005171 0.000035664 0.000007601 14 1 -0.000043185 0.000008677 0.000016534 15 1 -0.000008945 0.000035880 -0.000013729 16 1 0.000010079 -0.000021982 0.000027562 17 1 0.000020715 -0.000006443 0.000006734 18 1 -0.000025455 -0.000019232 -0.000018690 19 1 -0.000027248 0.000014802 0.000024201 20 1 -0.000000873 0.000057909 -0.000047319 21 1 0.000116592 -0.000034419 -0.000089814 22 8 0.000026160 -0.000091271 -0.000017426 23 8 -0.000049148 0.000170625 0.000119789 ------------------------------------------------------------------- Cartesian Forces: Max 0.000490885 RMS 0.000113460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000208524 RMS 0.000052032 Search for a saddle point. Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05061 0.00066 0.00913 0.01160 0.01468 Eigenvalues --- 0.01736 0.01786 0.02090 0.02257 0.02735 Eigenvalues --- 0.02939 0.03399 0.03605 0.03760 0.04361 Eigenvalues --- 0.04841 0.05147 0.05218 0.05589 0.06334 Eigenvalues --- 0.07241 0.07345 0.07388 0.07769 0.08084 Eigenvalues --- 0.08376 0.08551 0.09686 0.10317 0.10888 Eigenvalues --- 0.11149 0.12484 0.13001 0.14301 0.15456 Eigenvalues --- 0.15662 0.20198 0.22319 0.24123 0.24679 Eigenvalues --- 0.24978 0.25226 0.25800 0.28416 0.28968 Eigenvalues --- 0.32312 0.35510 0.35523 0.35777 0.35781 Eigenvalues --- 0.35808 0.35812 0.36024 0.36034 0.37108 Eigenvalues --- 0.37115 0.38734 0.39286 0.42908 0.45119 Eigenvalues --- 0.47247 1.10361 1.104701000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R15 R7 D69 D67 R1 1 0.57604 0.56732 -0.15087 0.14417 0.14372 D82 D14 D11 D8 D75 1 -0.13980 -0.12673 -0.12033 0.12019 0.11484 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.17755 0.14372 0.00000 -0.05061 2 R2 0.14130 -0.08724 0.00003 0.00066 3 R3 0.00020 0.00117 -0.00002 0.00913 4 R4 0.13474 -0.08769 -0.00002 0.01160 5 R5 0.00020 0.00154 0.00003 0.01468 6 R6 -0.03410 0.00247 -0.00003 0.01736 7 R7 -0.66698 0.56732 0.00002 0.01786 8 R8 -0.00096 -0.00033 -0.00003 0.02090 9 R9 0.00309 0.00873 0.00001 0.02257 10 R10 0.00057 -0.00114 -0.00006 0.02735 11 R11 -0.00039 0.00212 0.00000 0.02939 12 R12 -0.02432 -0.00167 -0.00011 0.03399 13 R13 0.00056 0.00155 -0.00003 0.03605 14 R14 -0.00040 0.00070 -0.00005 0.03760 15 R15 -0.54231 0.57604 -0.00002 0.04361 16 R16 -0.00095 -0.00046 -0.00001 0.04841 17 R17 0.14825 -0.11208 -0.00001 0.05147 18 R18 -0.03424 0.00068 0.00004 0.05218 19 R19 -0.00278 -0.00577 -0.00001 0.05589 20 R20 -0.03137 0.00830 -0.00010 0.06334 21 R21 -0.00281 -0.00573 0.00002 0.07241 22 R22 0.00528 -0.00274 -0.00007 0.07345 23 R23 0.00040 -0.00193 0.00012 0.07388 24 R24 0.00353 0.00129 0.00012 0.07769 25 R25 0.00041 -0.00168 -0.00014 0.08084 26 A1 0.03382 0.01280 0.00002 0.08376 27 A2 -0.01007 -0.02018 0.00015 0.08551 28 A3 -0.02818 0.00611 -0.00007 0.09686 29 A4 0.02738 0.00800 0.00008 0.10317 30 A5 -0.00815 -0.01560 -0.00007 0.10888 31 A6 -0.02332 0.00668 0.00001 0.11149 32 A7 -0.02454 0.03381 0.00012 0.12484 33 A8 -0.03014 -0.04056 0.00004 0.13001 34 A9 0.02542 0.00270 0.00001 0.14301 35 A10 0.00320 -0.05383 0.00003 0.15456 36 A11 0.01949 0.00521 -0.00005 0.15662 37 A12 -0.02483 -0.01015 -0.00002 0.20198 38 A13 0.01617 0.01749 -0.00013 0.22319 39 A14 0.00510 -0.00980 0.00023 0.24123 40 A15 -0.01839 0.00919 0.00004 0.24679 41 A16 -0.00291 -0.01293 0.00006 0.24978 42 A17 0.00153 0.00130 -0.00022 0.25226 43 A18 -0.00202 -0.00760 -0.00004 0.25800 44 A19 0.02678 0.01928 -0.00006 0.28416 45 A20 -0.00676 -0.01018 -0.00002 0.28968 46 A21 -0.00078 0.00015 0.00021 0.32312 47 A22 0.00479 -0.01002 -0.00003 0.35510 48 A23 -0.02448 0.00451 0.00003 0.35523 49 A24 -0.00044 -0.00585 0.00000 0.35777 50 A25 -0.03896 0.02913 0.00001 0.35781 51 A26 -0.08584 -0.03590 0.00000 0.35808 52 A27 0.03416 0.00716 0.00002 0.35812 53 A28 -0.04117 -0.04661 0.00001 0.36024 54 A29 0.02484 0.00713 -0.00001 0.36034 55 A30 0.07851 -0.02511 0.00000 0.37108 56 A31 0.09142 -0.02729 0.00003 0.37115 57 A32 -0.03807 -0.06791 -0.00011 0.38734 58 A33 -0.09675 -0.04844 0.00006 0.39286 59 A34 -0.01802 0.02322 0.00012 0.42908 60 A35 0.03256 0.02250 -0.00016 0.45119 61 A36 0.00570 0.01414 -0.00015 0.47247 62 A37 -0.01344 -0.00445 -0.00005 1.10361 63 A38 0.00232 -0.07101 -0.00016 1.10470 64 A39 -0.03011 -0.05157 0.000001000.00000 65 A40 -0.02874 0.01482 0.000001000.00000 66 A41 0.01401 0.01780 0.000001000.00000 67 A42 0.03461 0.01910 0.000001000.00000 68 A43 0.02559 -0.01158 0.000001000.00000 69 A44 -0.02575 0.00243 0.000001000.00000 70 A45 0.00020 0.00947 0.000001000.00000 71 A46 -0.00252 -0.00464 0.000001000.00000 72 A47 0.02090 -0.01407 0.000001000.00000 73 A48 -0.02354 0.00557 0.000001000.00000 74 A49 0.00266 0.00840 0.000001000.00000 75 D1 0.00436 0.00434 0.000001000.00000 76 D2 0.02590 0.00746 0.000001000.00000 77 D3 -0.01928 -0.00037 0.000001000.00000 78 D4 0.00225 0.00276 0.000001000.00000 79 D5 0.04454 0.11159 0.000001000.00000 80 D6 -0.06587 0.04158 0.000001000.00000 81 D7 -0.01585 -0.00795 0.000001000.00000 82 D8 0.06558 0.12019 0.000001000.00000 83 D9 -0.04483 0.05018 0.000001000.00000 84 D10 0.00519 0.00065 0.000001000.00000 85 D11 -0.04445 -0.12033 0.000001000.00000 86 D12 -0.02412 -0.03997 0.000001000.00000 87 D13 0.01639 -0.00396 0.000001000.00000 88 D14 -0.06383 -0.12673 0.000001000.00000 89 D15 -0.04350 -0.04637 0.000001000.00000 90 D16 -0.00299 -0.01036 0.000001000.00000 91 D17 0.04579 0.11107 0.000001000.00000 92 D18 0.05485 0.09902 0.000001000.00000 93 D19 0.04579 0.08922 0.000001000.00000 94 D20 0.00789 0.03724 0.000001000.00000 95 D21 0.01695 0.02519 0.000001000.00000 96 D22 0.00789 0.01538 0.000001000.00000 97 D23 -0.01524 -0.00164 0.000001000.00000 98 D24 -0.00618 -0.01370 0.000001000.00000 99 D25 -0.01524 -0.02350 0.000001000.00000 100 D26 -0.01115 0.01162 0.000001000.00000 101 D27 0.02132 0.02256 0.000001000.00000 102 D28 -0.01111 0.00942 0.000001000.00000 103 D29 0.01816 -0.00552 0.000001000.00000 104 D30 0.05063 0.00542 0.000001000.00000 105 D31 0.01820 -0.00773 0.000001000.00000 106 D32 0.00138 0.00152 0.000001000.00000 107 D33 0.03385 0.01246 0.000001000.00000 108 D34 0.00142 -0.00068 0.000001000.00000 109 D35 -0.00231 -0.00586 0.000001000.00000 110 D36 0.01549 -0.01322 0.000001000.00000 111 D37 0.01039 -0.02645 0.000001000.00000 112 D38 -0.01654 0.00410 0.000001000.00000 113 D39 0.00125 -0.00326 0.000001000.00000 114 D40 -0.00384 -0.01649 0.000001000.00000 115 D41 -0.01319 0.02047 0.000001000.00000 116 D42 0.00461 0.01311 0.000001000.00000 117 D43 -0.00049 -0.00012 0.000001000.00000 118 D44 -0.04676 -0.10124 0.000001000.00000 119 D45 0.08629 -0.03646 0.000001000.00000 120 D46 0.01478 0.01516 0.000001000.00000 121 D47 -0.05707 -0.09346 0.000001000.00000 122 D48 0.07598 -0.02868 0.000001000.00000 123 D49 0.00447 0.02294 0.000001000.00000 124 D50 -0.04654 -0.08319 0.000001000.00000 125 D51 0.08651 -0.01841 0.000001000.00000 126 D52 0.01500 0.03321 0.000001000.00000 127 D53 0.03160 -0.01352 0.000001000.00000 128 D54 0.01708 -0.01961 0.000001000.00000 129 D55 0.01323 -0.01180 0.000001000.00000 130 D56 -0.03117 0.00064 0.000001000.00000 131 D57 -0.04569 -0.00545 0.000001000.00000 132 D58 -0.04954 0.00236 0.000001000.00000 133 D59 -0.00187 -0.00539 0.000001000.00000 134 D60 -0.01639 -0.01148 0.000001000.00000 135 D61 -0.02024 -0.00367 0.000001000.00000 136 D62 -0.00060 0.00182 0.000001000.00000 137 D63 -0.01430 -0.07381 0.000001000.00000 138 D64 0.04433 0.06618 0.000001000.00000 139 D65 0.01288 0.07981 0.000001000.00000 140 D66 -0.00082 0.00417 0.000001000.00000 141 D67 0.05781 0.14417 0.000001000.00000 142 D68 -0.03746 -0.07524 0.000001000.00000 143 D69 -0.05116 -0.15087 0.000001000.00000 144 D70 0.00747 -0.01087 0.000001000.00000 145 D71 -0.06940 0.01976 0.000001000.00000 146 D72 -0.06791 0.00714 0.000001000.00000 147 D73 0.01047 -0.03044 0.000001000.00000 148 D74 0.01196 -0.04306 0.000001000.00000 149 D75 0.06513 0.11484 0.000001000.00000 150 D76 0.06662 0.10222 0.000001000.00000 151 D77 -0.02839 -0.00527 0.000001000.00000 152 D78 -0.03164 -0.03937 0.000001000.00000 153 D79 -0.00917 0.02335 0.000001000.00000 154 D80 -0.01242 -0.01075 0.000001000.00000 155 D81 -0.05895 -0.10570 0.000001000.00000 156 D82 -0.06221 -0.13980 0.000001000.00000 157 D83 0.01733 -0.04535 0.000001000.00000 158 D84 0.02000 -0.01506 0.000001000.00000 159 D85 -0.01746 0.04808 0.000001000.00000 160 D86 -0.01859 0.05934 0.000001000.00000 RFO step: Lambda0=3.711203532D-10 Lambda=-4.47248010D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00370082 RMS(Int)= 0.00000777 Iteration 2 RMS(Cart)= 0.00000947 RMS(Int)= 0.00000233 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000233 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63816 0.00009 0.00000 0.00061 0.00061 2.63877 R2 2.59094 0.00000 0.00000 -0.00010 -0.00010 2.59084 R3 2.02612 0.00002 0.00000 0.00007 0.00007 2.02619 R4 2.58977 0.00007 0.00000 0.00042 0.00042 2.59019 R5 2.02609 0.00002 0.00000 0.00008 0.00008 2.02617 R6 2.86754 0.00004 0.00000 0.00025 0.00024 2.86778 R7 4.22767 -0.00021 0.00000 -0.00603 -0.00603 4.22164 R8 2.02956 0.00000 0.00000 -0.00003 -0.00003 2.02952 R9 2.94820 0.00007 0.00000 0.00039 0.00039 2.94859 R10 2.05033 0.00001 0.00000 0.00004 0.00004 2.05037 R11 2.04411 -0.00003 0.00000 -0.00014 -0.00014 2.04397 R12 2.86848 -0.00002 0.00000 -0.00005 -0.00005 2.86842 R13 2.05026 -0.00001 0.00000 -0.00006 -0.00006 2.05020 R14 2.04407 0.00002 0.00000 0.00008 0.00008 2.04415 R15 4.20335 0.00015 0.00000 0.00616 0.00616 4.20951 R16 2.02973 -0.00002 0.00000 -0.00008 -0.00008 2.02965 R17 2.58962 -0.00020 0.00000 -0.00072 -0.00072 2.58890 R18 2.79934 -0.00005 0.00000 -0.00042 -0.00042 2.79892 R19 2.01283 0.00000 0.00000 -0.00009 -0.00009 2.01274 R20 2.79706 0.00006 0.00000 0.00055 0.00055 2.79762 R21 2.01256 0.00000 0.00000 0.00004 0.00004 2.01260 R22 2.63592 -0.00018 0.00000 -0.00094 -0.00093 2.63499 R23 2.25207 -0.00008 0.00000 -0.00008 -0.00008 2.25199 R24 2.63340 0.00004 0.00000 0.00020 0.00020 2.63360 R25 2.25216 -0.00015 0.00000 -0.00023 -0.00023 2.25193 A1 2.07468 0.00000 0.00000 0.00014 0.00014 2.07482 A2 2.08572 0.00001 0.00000 0.00005 0.00006 2.08578 A3 2.09485 -0.00001 0.00000 -0.00041 -0.00040 2.09445 A4 2.07489 -0.00002 0.00000 -0.00013 -0.00013 2.07477 A5 2.08542 0.00004 0.00000 0.00026 0.00026 2.08568 A6 2.09528 -0.00002 0.00000 -0.00002 -0.00002 2.09526 A7 2.09667 0.00000 0.00000 -0.00129 -0.00130 2.09538 A8 1.70825 0.00000 0.00000 0.00101 0.00101 1.70926 A9 2.08036 -0.00001 0.00000 -0.00003 -0.00003 2.08034 A10 1.63748 -0.00001 0.00000 0.00177 0.00177 1.63924 A11 2.03593 0.00001 0.00000 0.00047 0.00048 2.03640 A12 1.71676 0.00001 0.00000 -0.00066 -0.00066 1.71610 A13 1.96290 0.00001 0.00000 0.00017 0.00016 1.96306 A14 1.86446 0.00000 0.00000 -0.00072 -0.00072 1.86374 A15 1.93149 -0.00001 0.00000 0.00055 0.00055 1.93204 A16 1.89825 0.00001 0.00000 0.00000 0.00001 1.89825 A17 1.93881 0.00000 0.00000 -0.00014 -0.00014 1.93867 A18 1.86334 0.00000 0.00000 0.00011 0.00010 1.86344 A19 1.96287 0.00000 0.00000 -0.00007 -0.00008 1.96279 A20 1.89847 0.00002 0.00000 -0.00014 -0.00013 1.89834 A21 1.93855 -0.00001 0.00000 0.00028 0.00029 1.93884 A22 1.86510 -0.00002 0.00000 0.00028 0.00028 1.86538 A23 1.93097 0.00002 0.00000 0.00001 0.00001 1.93098 A24 1.86334 -0.00001 0.00000 -0.00039 -0.00039 1.86295 A25 2.09657 0.00004 0.00000 0.00126 0.00126 2.09783 A26 1.71093 -0.00005 0.00000 -0.00142 -0.00142 1.70951 A27 2.07956 -0.00002 0.00000 0.00017 0.00017 2.07973 A28 1.64066 -0.00004 0.00000 -0.00197 -0.00198 1.63868 A29 2.03464 -0.00001 0.00000 -0.00027 -0.00027 2.03437 A30 1.71639 0.00007 0.00000 0.00053 0.00053 1.71692 A31 1.88026 -0.00001 0.00000 -0.00195 -0.00196 1.87830 A32 1.65134 -0.00002 0.00000 0.00058 0.00058 1.65192 A33 1.55796 0.00003 0.00000 -0.00081 -0.00081 1.55715 A34 1.88729 -0.00002 0.00000 0.00004 0.00004 1.88733 A35 2.21539 -0.00002 0.00000 -0.00002 -0.00003 2.21536 A36 2.10197 0.00004 0.00000 0.00101 0.00101 2.10298 A37 1.87595 0.00009 0.00000 0.00231 0.00230 1.87826 A38 1.64470 -0.00004 0.00000 -0.00205 -0.00204 1.64265 A39 1.55729 0.00002 0.00000 0.00239 0.00239 1.55968 A40 1.88890 -0.00006 0.00000 -0.00079 -0.00079 1.88811 A41 2.21631 -0.00002 0.00000 -0.00064 -0.00064 2.21567 A42 2.10411 0.00005 0.00000 0.00020 0.00020 2.10431 A43 1.85144 0.00015 0.00000 0.00116 0.00115 1.85259 A44 2.29342 -0.00003 0.00000 -0.00040 -0.00040 2.29302 A45 2.13828 -0.00013 0.00000 -0.00075 -0.00075 2.13753 A46 1.93271 -0.00020 0.00000 -0.00138 -0.00138 1.93133 A47 1.85194 0.00013 0.00000 0.00093 0.00093 1.85287 A48 2.29161 0.00005 0.00000 0.00041 0.00041 2.29202 A49 2.13959 -0.00017 0.00000 -0.00134 -0.00134 2.13825 D1 0.00372 -0.00001 0.00000 0.00147 0.00147 0.00519 D2 -2.88790 -0.00001 0.00000 0.00094 0.00094 -2.88696 D3 2.89377 -0.00002 0.00000 0.00050 0.00050 2.89427 D4 0.00215 -0.00002 0.00000 -0.00003 -0.00003 0.00212 D5 -0.60268 0.00002 0.00000 0.00144 0.00144 -0.60123 D6 1.13221 -0.00005 0.00000 -0.00146 -0.00146 1.13075 D7 2.95200 -0.00001 0.00000 -0.00165 -0.00165 2.95035 D8 2.79180 0.00002 0.00000 0.00235 0.00235 2.79416 D9 -1.75650 -0.00005 0.00000 -0.00055 -0.00055 -1.75705 D10 0.06330 0.00000 0.00000 -0.00074 -0.00074 0.06256 D11 0.59996 -0.00002 0.00000 0.00113 0.00113 0.60109 D12 -1.12956 0.00000 0.00000 -0.00126 -0.00126 -1.13082 D13 -2.94839 -0.00002 0.00000 -0.00109 -0.00109 -2.94948 D14 -2.79305 -0.00001 0.00000 0.00171 0.00171 -2.79135 D15 1.76061 0.00001 0.00000 -0.00068 -0.00068 1.75993 D16 -0.05822 0.00000 0.00000 -0.00051 -0.00051 -0.05873 D17 -0.56891 0.00001 0.00000 -0.00707 -0.00707 -0.57598 D18 1.51244 0.00002 0.00000 -0.00743 -0.00743 1.50501 D19 -2.74872 0.00001 0.00000 -0.00743 -0.00743 -2.75615 D20 1.20074 0.00000 0.00000 -0.00506 -0.00507 1.19567 D21 -3.00110 0.00001 0.00000 -0.00542 -0.00542 -3.00652 D22 -0.97907 0.00000 0.00000 -0.00542 -0.00542 -0.98450 D23 2.96943 0.00001 0.00000 -0.00480 -0.00480 2.96463 D24 -1.23240 0.00002 0.00000 -0.00516 -0.00516 -1.23756 D25 0.78962 0.00001 0.00000 -0.00516 -0.00516 0.78446 D26 0.97566 0.00000 0.00000 -0.00367 -0.00368 0.97199 D27 -0.95498 0.00006 0.00000 -0.00254 -0.00254 -0.95752 D28 -3.05960 0.00001 0.00000 -0.00287 -0.00287 -3.06247 D29 -1.13861 0.00000 0.00000 -0.00287 -0.00287 -1.14149 D30 -3.06926 0.00006 0.00000 -0.00174 -0.00174 -3.07100 D31 1.10931 0.00001 0.00000 -0.00207 -0.00207 1.10724 D32 3.09106 -0.00001 0.00000 -0.00361 -0.00361 3.08744 D33 1.16041 0.00005 0.00000 -0.00248 -0.00248 1.15793 D34 -0.94421 0.00000 0.00000 -0.00281 -0.00281 -0.94702 D35 0.00475 0.00001 0.00000 0.00948 0.00948 0.01423 D36 2.06720 0.00000 0.00000 0.00970 0.00970 2.07689 D37 -2.17013 0.00000 0.00000 0.00930 0.00931 -2.16083 D38 -2.05678 0.00001 0.00000 0.01027 0.01027 -2.04651 D39 0.00566 -0.00001 0.00000 0.01048 0.01048 0.01615 D40 2.05152 0.00000 0.00000 0.01009 0.01009 2.06161 D41 2.18054 0.00001 0.00000 0.01022 0.01022 2.19076 D42 -2.04020 -0.00001 0.00000 0.01044 0.01044 -2.02976 D43 0.00566 0.00000 0.00000 0.01004 0.01004 0.01570 D44 0.56264 -0.00002 0.00000 -0.00732 -0.00732 0.55532 D45 -1.21205 0.00006 0.00000 -0.00470 -0.00470 -1.21675 D46 -2.98177 0.00000 0.00000 -0.00422 -0.00422 -2.98599 D47 -1.51938 -0.00003 0.00000 -0.00729 -0.00729 -1.52667 D48 2.98911 0.00005 0.00000 -0.00467 -0.00467 2.98445 D49 1.21939 -0.00001 0.00000 -0.00419 -0.00418 1.21521 D50 2.74169 -0.00002 0.00000 -0.00699 -0.00699 2.73469 D51 0.96699 0.00006 0.00000 -0.00437 -0.00437 0.96262 D52 -0.80273 0.00000 0.00000 -0.00389 -0.00389 -0.80662 D53 -0.98701 -0.00002 0.00000 -0.00369 -0.00369 -0.99070 D54 0.94523 -0.00005 0.00000 -0.00384 -0.00384 0.94140 D55 3.04795 0.00000 0.00000 -0.00287 -0.00287 3.04508 D56 1.12825 0.00001 0.00000 -0.00304 -0.00304 1.12521 D57 3.06049 -0.00003 0.00000 -0.00319 -0.00319 3.05730 D58 -1.11997 0.00002 0.00000 -0.00222 -0.00222 -1.12219 D59 -3.10216 0.00000 0.00000 -0.00364 -0.00364 -3.10579 D60 -1.16991 -0.00003 0.00000 -0.00378 -0.00378 -1.17370 D61 0.93281 0.00002 0.00000 -0.00282 -0.00282 0.92999 D62 0.00630 0.00001 0.00000 0.00431 0.00432 0.01062 D63 1.76340 -0.00002 0.00000 0.00263 0.00263 1.76603 D64 -1.78581 -0.00008 0.00000 -0.00053 -0.00053 -1.78633 D65 -1.75932 0.00005 0.00000 0.00443 0.00443 -1.75489 D66 -0.00222 0.00002 0.00000 0.00274 0.00274 0.00052 D67 2.73176 -0.00004 0.00000 -0.00042 -0.00041 2.73134 D68 1.80249 0.00003 0.00000 0.00156 0.00156 1.80405 D69 -2.72360 0.00000 0.00000 -0.00013 -0.00013 -2.72373 D70 0.01038 -0.00006 0.00000 -0.00329 -0.00328 0.00710 D71 -1.83625 0.00002 0.00000 -0.00018 -0.00018 -1.83643 D72 1.29552 -0.00003 0.00000 -0.00033 -0.00033 1.29519 D73 0.08992 -0.00001 0.00000 -0.00205 -0.00205 0.08787 D74 -3.06149 -0.00006 0.00000 -0.00220 -0.00220 -3.06369 D75 2.84365 -0.00001 0.00000 0.00032 0.00032 2.84398 D76 -0.30776 -0.00006 0.00000 0.00017 0.00017 -0.30759 D77 1.83319 0.00004 0.00000 -0.00095 -0.00095 1.83224 D78 -1.29736 0.00001 0.00000 -0.00099 -0.00099 -1.29835 D79 -0.08618 -0.00003 0.00000 -0.00249 -0.00249 -0.08867 D80 3.06646 -0.00006 0.00000 -0.00253 -0.00253 3.06393 D81 -2.85121 0.00005 0.00000 0.00064 0.00064 -2.85057 D82 0.30142 0.00001 0.00000 0.00060 0.00060 0.30202 D83 0.14688 0.00000 0.00000 0.00106 0.00106 0.14794 D84 -3.00453 0.00003 0.00000 0.00109 0.00109 -3.00344 D85 -0.14821 0.00001 0.00000 0.00057 0.00058 -0.14764 D86 3.00214 0.00005 0.00000 0.00070 0.00070 3.00284 Item Value Threshold Converged? Maximum Force 0.000209 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.017259 0.001800 NO RMS Displacement 0.003701 0.001200 NO Predicted change in Energy=-2.235185D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.403120 -1.722488 -2.664772 2 6 0 -4.340217 -0.327878 -2.696026 3 6 0 -4.769338 0.329033 -3.819885 4 6 0 -5.935630 -0.218617 -4.621661 5 6 0 -5.996219 -1.777581 -4.597681 6 6 0 -4.886228 -2.388258 -3.761601 7 6 0 -3.282996 -1.817763 -5.199057 8 6 0 -3.229485 -0.449404 -5.238905 9 6 0 -2.086462 -0.007449 -4.408328 10 8 0 -1.574696 -1.157913 -3.809318 11 6 0 -2.175649 -2.297647 -4.340443 12 1 0 -3.870126 -2.258235 -1.904159 13 1 0 -3.758041 0.191014 -1.960197 14 1 0 -4.561903 1.377518 -3.925142 15 1 0 -6.839685 0.172795 -4.166989 16 1 0 -5.910270 0.154108 -5.636715 17 1 0 -6.934589 -2.083526 -4.147221 18 1 0 -5.985240 -2.182961 -5.600507 19 1 0 -4.774154 -3.454967 -3.817618 20 1 0 -3.723431 -2.462365 -5.923583 21 1 0 -3.625048 0.184917 -5.997482 22 8 0 -1.626071 1.074303 -4.213366 23 8 0 -1.800778 -3.398912 -4.082054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396378 0.000000 3 C 2.382675 1.370670 0.000000 4 C 2.905104 2.503069 1.517565 0.000000 5 C 2.505421 2.908655 2.558912 1.560326 0.000000 6 C 1.371012 2.383011 2.720428 2.558963 1.517905 7 C 2.772427 3.098812 2.952975 3.150733 2.779360 8 C 3.102309 2.777540 2.233994 2.785224 3.135289 9 C 3.368717 2.848520 2.767185 3.860855 4.295978 10 O 3.103017 3.094589 3.523756 4.534306 4.533803 11 C 2.846104 3.357000 3.727956 4.305683 3.864375 12 H 1.072213 2.138765 3.342536 3.976326 3.465020 13 H 2.138702 1.072204 2.121369 3.463103 3.980092 14 H 3.350192 2.113823 1.073978 2.218088 3.530471 15 H 3.433016 2.943084 2.105048 1.085009 2.168155 16 H 3.824338 3.368239 2.152487 1.081620 2.195087 17 H 2.955730 3.452396 3.258206 2.168155 1.084921 18 H 3.366553 3.818828 3.310461 2.195278 1.081717 19 H 2.113813 3.350367 3.784005 3.531215 2.217107 20 H 3.410168 3.918365 3.648476 3.409286 2.718917 21 H 3.917977 3.416729 2.464163 2.719285 3.381315 22 O 4.234641 3.411015 3.254287 4.517815 5.232508 23 O 3.404595 4.219132 4.772699 5.244279 4.527285 6 7 8 9 10 6 C 0.000000 7 C 2.227576 0.000000 8 C 2.947266 1.369984 0.000000 9 C 3.731648 2.309585 1.480434 0.000000 10 O 3.533025 2.298927 2.298703 1.394376 0.000000 11 C 2.773176 1.481123 2.309504 2.292939 1.393640 12 H 2.121193 3.375661 3.847444 3.810297 3.179519 13 H 3.342230 3.840712 3.382223 2.971012 3.163202 14 H 3.783253 3.669916 2.615140 2.877397 3.919851 15 H 3.246432 4.204464 3.817024 4.762758 5.442317 16 H 3.320894 3.313969 2.776524 4.019520 4.884464 17 H 2.106501 3.809346 4.194034 5.280399 5.449715 18 H 2.152103 2.756203 3.275692 4.621105 4.869495 19 H 1.074043 2.610050 3.665988 4.411123 3.938662 20 H 2.455963 1.065098 2.182837 3.316968 3.284627 21 H 3.634689 2.182936 1.065022 2.220285 3.285605 22 O 4.777242 3.475778 2.438105 1.191704 2.269070 23 O 3.262532 2.438175 3.475501 3.419078 2.268827 11 12 13 14 15 11 C 0.000000 12 H 2.967876 0.000000 13 H 3.789851 2.452453 0.000000 14 H 4.401537 4.216827 2.432076 0.000000 15 H 5.280757 4.455175 3.790355 2.588076 0.000000 16 H 4.651755 4.890150 4.260310 2.498862 1.739039 17 H 4.767672 3.801682 4.477395 4.202117 2.258402 18 H 4.014212 4.259385 4.883444 4.184465 2.886976 19 H 2.892225 2.431206 4.216121 4.838340 4.189169 20 H 2.220156 4.027277 4.769701 4.409253 4.443054 21 H 3.318081 4.773296 4.039480 2.567994 3.699289 22 O 3.418805 4.634008 3.225255 2.965489 5.291185 23 O 1.191670 3.213499 4.606596 5.519304 6.176964 16 17 18 19 20 16 H 0.000000 17 H 2.876600 0.000000 18 H 2.338552 1.738732 0.000000 19 H 4.198250 2.580111 2.502683 0.000000 20 H 3.422060 3.689243 2.301788 2.554284 0.000000 21 H 2.313729 4.418411 3.366740 4.395567 2.650140 22 O 4.607282 6.177105 5.615718 5.530039 4.453289 23 O 5.650562 5.300048 4.614538 2.985638 2.822223 21 22 23 21 H 0.000000 22 O 2.823117 0.000000 23 O 4.454285 4.478551 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.819433 -0.708879 1.429785 2 6 0 -0.814818 0.687468 1.437897 3 6 0 -1.251949 1.357297 0.324802 4 6 0 -2.380246 0.784329 -0.512848 5 6 0 -2.375499 -0.775863 -0.532690 6 6 0 -1.255228 -1.363068 0.306488 7 6 0 0.346897 -0.686094 -1.085272 8 6 0 0.343381 0.683885 -1.086640 9 6 0 1.452394 1.149513 -0.223525 10 8 0 2.001857 0.004962 0.352997 11 6 0 1.458630 -1.143415 -0.220038 12 1 0 -0.277428 -1.243152 2.185048 13 1 0 -0.267694 1.209246 2.198176 14 1 0 -1.087104 2.416057 0.252111 15 1 0 -3.307634 1.124809 -0.064218 16 1 0 -2.353253 1.186195 -1.516679 17 1 0 -3.307714 -1.133169 -0.107998 18 1 0 -2.330298 -1.152061 -1.545875 19 1 0 -1.097369 -2.422187 0.223331 20 1 0 -0.053530 -1.327839 -1.835108 21 1 0 -0.065522 1.322274 -1.834658 22 8 0 1.863397 2.243584 0.009373 23 8 0 1.875093 -2.234948 0.014894 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2369247 0.8950025 0.6726540 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.7264273664 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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. NBasis= 137 RedAO= T EigKep= 2.91D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\new\Files\endo_opt+freq_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000738 -0.000145 0.000354 Ang= -0.10 deg. Keep R1 ints in memory in canonical form, NReq=46075041. 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) = -605.610362653 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000051223 0.000119900 -0.000146035 2 6 -0.000054922 -0.000042061 -0.000020594 3 6 0.000066585 -0.000146518 0.000033544 4 6 -0.000024539 -0.000049684 0.000052772 5 6 0.000028763 0.000043993 0.000020595 6 6 -0.000079677 -0.000011435 0.000089931 7 6 0.000080518 -0.000046754 -0.000015961 8 6 -0.000042631 0.000122683 0.000181742 9 6 0.000150103 0.000227863 0.000158444 10 8 -0.000237478 0.000070173 -0.000269436 11 6 0.000074882 -0.000304992 -0.000063768 12 1 -0.000016873 0.000016557 0.000002676 13 1 -0.000005249 -0.000026072 -0.000009765 14 1 -0.000057869 0.000016024 0.000011972 15 1 -0.000018197 0.000007260 -0.000048100 16 1 0.000071701 -0.000009625 -0.000026525 17 1 -0.000005769 0.000003504 0.000038331 18 1 -0.000007178 0.000002822 0.000013136 19 1 -0.000013086 -0.000013479 0.000041878 20 1 0.000033876 -0.000020578 0.000007434 21 1 0.000092352 0.000041880 -0.000030150 22 8 -0.000024616 0.000187377 -0.000061513 23 8 -0.000061918 -0.000188840 0.000039391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000304992 RMS 0.000093261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000314382 RMS 0.000063300 Search for a saddle point. Step number 21 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.05078 0.00112 0.00931 0.01199 0.01489 Eigenvalues --- 0.01705 0.01777 0.02063 0.02273 0.02691 Eigenvalues --- 0.02932 0.03215 0.03602 0.03709 0.04360 Eigenvalues --- 0.04849 0.05145 0.05299 0.05590 0.06278 Eigenvalues --- 0.07220 0.07247 0.07365 0.07645 0.07990 Eigenvalues --- 0.08378 0.08472 0.09721 0.10243 0.10898 Eigenvalues --- 0.11148 0.12449 0.12998 0.14299 0.15454 Eigenvalues --- 0.15658 0.20196 0.22341 0.24144 0.24670 Eigenvalues --- 0.24965 0.25245 0.25800 0.28398 0.28971 Eigenvalues --- 0.32342 0.35510 0.35523 0.35777 0.35781 Eigenvalues --- 0.35808 0.35811 0.36024 0.36034 0.37108 Eigenvalues --- 0.37115 0.38737 0.39283 0.42925 0.45051 Eigenvalues --- 0.47253 1.10359 1.104721000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R15 R7 D69 D67 R1 1 0.58218 0.55959 -0.15125 0.14463 0.14377 D82 D14 D8 D11 D75 1 -0.13649 -0.12797 0.12184 -0.12057 0.11553 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.17751 0.14377 0.00002 -0.05078 2 R2 0.14124 -0.08714 -0.00004 0.00112 3 R3 0.00021 0.00122 0.00001 0.00931 4 R4 0.13483 -0.08701 0.00002 0.01199 5 R5 0.00020 0.00173 -0.00003 0.01489 6 R6 -0.03422 0.00421 -0.00002 0.01705 7 R7 -0.66757 0.55959 0.00001 0.01777 8 R8 -0.00097 -0.00046 -0.00004 0.02063 9 R9 0.00313 0.00905 -0.00006 0.02273 10 R10 0.00057 -0.00129 -0.00007 0.02691 11 R11 -0.00041 0.00179 -0.00001 0.02932 12 R12 -0.02419 -0.00219 -0.00004 0.03215 13 R13 0.00056 0.00164 -0.00001 0.03602 14 R14 -0.00039 0.00064 -0.00001 0.03709 15 R15 -0.54167 0.58218 0.00000 0.04360 16 R16 -0.00096 -0.00063 0.00000 0.04849 17 R17 0.14816 -0.11299 0.00001 0.05145 18 R18 -0.03425 -0.00033 0.00000 0.05299 19 R19 -0.00279 -0.00580 -0.00002 0.05590 20 R20 -0.03136 0.00931 -0.00009 0.06278 21 R21 -0.00281 -0.00561 0.00004 0.07220 22 R22 0.00516 -0.00434 0.00003 0.07247 23 R23 0.00039 -0.00191 -0.00002 0.07365 24 R24 0.00357 0.00231 -0.00006 0.07645 25 R25 0.00039 -0.00211 -0.00002 0.07990 26 A1 0.03382 0.01346 0.00000 0.08378 27 A2 -0.01004 -0.02026 0.00003 0.08472 28 A3 -0.02824 0.00516 0.00010 0.09721 29 A4 0.02746 0.00754 0.00002 0.10243 30 A5 -0.00820 -0.01476 0.00005 0.10898 31 A6 -0.02334 0.00604 -0.00003 0.11148 32 A7 -0.02457 0.03352 0.00000 0.12449 33 A8 -0.02999 -0.03999 -0.00009 0.12998 34 A9 0.02539 0.00344 -0.00001 0.14299 35 A10 0.00323 -0.05330 0.00000 0.15454 36 A11 0.01963 0.00515 0.00003 0.15658 37 A12 -0.02490 -0.01172 -0.00002 0.20196 38 A13 0.01610 0.01803 0.00027 0.22341 39 A14 0.00514 -0.00962 -0.00037 0.24144 40 A15 -0.01838 0.00932 -0.00004 0.24670 41 A16 -0.00294 -0.01334 0.00005 0.24965 42 A17 0.00160 0.00121 0.00037 0.25245 43 A18 -0.00204 -0.00800 0.00003 0.25800 44 A19 0.02694 0.01880 -0.00004 0.28398 45 A20 -0.00679 -0.00986 0.00001 0.28971 46 A21 -0.00084 0.00000 -0.00024 0.32342 47 A22 0.00470 -0.00973 0.00003 0.35510 48 A23 -0.02447 0.00487 -0.00001 0.35523 49 A24 -0.00045 -0.00618 -0.00001 0.35777 50 A25 -0.03907 0.02933 0.00000 0.35781 51 A26 -0.08601 -0.03747 0.00001 0.35808 52 A27 0.03423 0.00685 -0.00002 0.35811 53 A28 -0.04122 -0.04694 -0.00001 0.36024 54 A29 0.02480 0.00702 0.00000 0.36034 55 A30 0.07852 -0.02342 0.00000 0.37108 56 A31 0.09125 -0.02888 -0.00003 0.37115 57 A32 -0.03785 -0.06918 0.00012 0.38737 58 A33 -0.09692 -0.04768 0.00000 0.39283 59 A34 -0.01815 0.02343 -0.00020 0.42925 60 A35 0.03262 0.02202 -0.00006 0.45051 61 A36 0.00575 0.01488 0.00022 0.47253 62 A37 -0.01327 -0.00233 0.00001 1.10359 63 A38 0.00195 -0.07182 0.00022 1.10472 64 A39 -0.02979 -0.05152 0.000001000.00000 65 A40 -0.02868 0.01386 0.000001000.00000 66 A41 0.01399 0.01819 0.000001000.00000 67 A42 0.03464 0.01952 0.000001000.00000 68 A43 0.02563 -0.01024 0.000001000.00000 69 A44 -0.02576 0.00176 0.000001000.00000 70 A45 0.00016 0.00877 0.000001000.00000 71 A46 -0.00265 -0.00624 0.000001000.00000 72 A47 0.02104 -0.01316 0.000001000.00000 73 A48 -0.02354 0.00648 0.000001000.00000 74 A49 0.00251 0.00659 0.000001000.00000 75 D1 0.00457 0.00428 0.000001000.00000 76 D2 0.02609 0.00862 0.000001000.00000 77 D3 -0.01919 -0.00214 0.000001000.00000 78 D4 0.00232 0.00221 0.000001000.00000 79 D5 0.04470 0.11165 0.000001000.00000 80 D6 -0.06586 0.04021 0.000001000.00000 81 D7 -0.01597 -0.00837 0.000001000.00000 82 D8 0.06583 0.12184 0.000001000.00000 83 D9 -0.04473 0.05040 0.000001000.00000 84 D10 0.00516 0.00182 0.000001000.00000 85 D11 -0.04436 -0.12057 0.000001000.00000 86 D12 -0.02412 -0.04126 0.000001000.00000 87 D13 0.01637 -0.00395 0.000001000.00000 88 D14 -0.06373 -0.12797 0.000001000.00000 89 D15 -0.04349 -0.04866 0.000001000.00000 90 D16 -0.00299 -0.01135 0.000001000.00000 91 D17 0.04528 0.11110 0.000001000.00000 92 D18 0.05427 0.09896 0.000001000.00000 93 D19 0.04523 0.08884 0.000001000.00000 94 D20 0.00751 0.03836 0.000001000.00000 95 D21 0.01650 0.02622 0.000001000.00000 96 D22 0.00746 0.01610 0.000001000.00000 97 D23 -0.01562 -0.00207 0.000001000.00000 98 D24 -0.00664 -0.01421 0.000001000.00000 99 D25 -0.01568 -0.02433 0.000001000.00000 100 D26 -0.01132 0.01106 0.000001000.00000 101 D27 0.02117 0.02302 0.000001000.00000 102 D28 -0.01133 0.00954 0.000001000.00000 103 D29 0.01808 -0.00579 0.000001000.00000 104 D30 0.05057 0.00617 0.000001000.00000 105 D31 0.01807 -0.00731 0.000001000.00000 106 D32 0.00120 0.00148 0.000001000.00000 107 D33 0.03369 0.01343 0.000001000.00000 108 D34 0.00118 -0.00004 0.000001000.00000 109 D35 -0.00134 -0.00561 0.000001000.00000 110 D36 0.01642 -0.01268 0.000001000.00000 111 D37 0.01126 -0.02621 0.000001000.00000 112 D38 -0.01554 0.00407 0.000001000.00000 113 D39 0.00222 -0.00300 0.000001000.00000 114 D40 -0.00294 -0.01653 0.000001000.00000 115 D41 -0.01220 0.02124 0.000001000.00000 116 D42 0.00556 0.01416 0.000001000.00000 117 D43 0.00040 0.00064 0.000001000.00000 118 D44 -0.04738 -0.10157 0.000001000.00000 119 D45 0.08585 -0.03464 0.000001000.00000 120 D46 0.01443 0.01522 0.000001000.00000 121 D47 -0.05769 -0.09410 0.000001000.00000 122 D48 0.07554 -0.02717 0.000001000.00000 123 D49 0.00412 0.02269 0.000001000.00000 124 D50 -0.04710 -0.08379 0.000001000.00000 125 D51 0.08613 -0.01687 0.000001000.00000 126 D52 0.01470 0.03300 0.000001000.00000 127 D53 0.03127 -0.01403 0.000001000.00000 128 D54 0.01673 -0.02056 0.000001000.00000 129 D55 0.01291 -0.01196 0.000001000.00000 130 D56 -0.03125 0.00023 0.000001000.00000 131 D57 -0.04579 -0.00630 0.000001000.00000 132 D58 -0.04961 0.00230 0.000001000.00000 133 D59 -0.00214 -0.00565 0.000001000.00000 134 D60 -0.01668 -0.01218 0.000001000.00000 135 D61 -0.02049 -0.00358 0.000001000.00000 136 D62 0.00016 0.00239 0.000001000.00000 137 D63 -0.01390 -0.07368 0.000001000.00000 138 D64 0.04452 0.06469 0.000001000.00000 139 D65 0.01348 0.08233 0.000001000.00000 140 D66 -0.00058 0.00626 0.000001000.00000 141 D67 0.05784 0.14463 0.000001000.00000 142 D68 -0.03721 -0.07518 0.000001000.00000 143 D69 -0.05126 -0.15125 0.000001000.00000 144 D70 0.00715 -0.01288 0.000001000.00000 145 D71 -0.06946 0.02055 0.000001000.00000 146 D72 -0.06796 0.00950 0.000001000.00000 147 D73 0.01030 -0.03179 0.000001000.00000 148 D74 0.01179 -0.04283 0.000001000.00000 149 D75 0.06526 0.11553 0.000001000.00000 150 D76 0.06675 0.10448 0.000001000.00000 151 D77 -0.02852 -0.00558 0.000001000.00000 152 D78 -0.03176 -0.03563 0.000001000.00000 153 D79 -0.00941 0.02119 0.000001000.00000 154 D80 -0.01264 -0.00886 0.000001000.00000 155 D81 -0.05896 -0.10644 0.000001000.00000 156 D82 -0.06220 -0.13649 0.000001000.00000 157 D83 0.01749 -0.04420 0.000001000.00000 158 D84 0.02015 -0.01751 0.000001000.00000 159 D85 -0.01737 0.04808 0.000001000.00000 160 D86 -0.01851 0.05791 0.000001000.00000 RFO step: Lambda0=4.646246880D-09 Lambda=-4.34995192D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00283865 RMS(Int)= 0.00000497 Iteration 2 RMS(Cart)= 0.00000612 RMS(Int)= 0.00000130 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63877 -0.00009 0.00000 -0.00048 -0.00048 2.63830 R2 2.59084 -0.00007 0.00000 -0.00002 -0.00002 2.59082 R3 2.02619 -0.00001 0.00000 -0.00004 -0.00004 2.02615 R4 2.59019 -0.00007 0.00000 -0.00016 -0.00016 2.59003 R5 2.02617 -0.00002 0.00000 -0.00003 -0.00003 2.02614 R6 2.86778 -0.00003 0.00000 -0.00008 -0.00008 2.86770 R7 4.22164 -0.00003 0.00000 0.00159 0.00159 4.22323 R8 2.02952 0.00000 0.00000 0.00002 0.00002 2.02954 R9 2.94859 -0.00008 0.00000 -0.00015 -0.00015 2.94844 R10 2.05037 0.00000 0.00000 -0.00002 -0.00002 2.05035 R11 2.04397 0.00002 0.00000 0.00005 0.00005 2.04401 R12 2.86842 -0.00006 0.00000 -0.00011 -0.00011 2.86831 R13 2.05020 0.00002 0.00000 0.00004 0.00004 2.05024 R14 2.04415 -0.00001 0.00000 -0.00003 -0.00003 2.04411 R15 4.20951 0.00008 0.00000 -0.00211 -0.00211 4.20740 R16 2.02965 0.00001 0.00000 0.00002 0.00002 2.02967 R17 2.58890 0.00026 0.00000 0.00044 0.00044 2.58934 R18 2.79892 -0.00007 0.00000 0.00008 0.00008 2.79899 R19 2.01274 -0.00001 0.00000 0.00006 0.00006 2.01280 R20 2.79762 0.00000 0.00000 -0.00020 -0.00021 2.79741 R21 2.01260 0.00001 0.00000 -0.00001 -0.00001 2.01259 R22 2.63499 0.00007 0.00000 0.00037 0.00037 2.63536 R23 2.25199 0.00015 0.00000 0.00006 0.00006 2.25205 R24 2.63360 0.00017 0.00000 0.00002 0.00002 2.63362 R25 2.25193 0.00016 0.00000 0.00011 0.00011 2.25204 A1 2.07482 0.00004 0.00000 -0.00002 -0.00002 2.07480 A2 2.08578 -0.00002 0.00000 0.00003 0.00004 2.08581 A3 2.09445 0.00000 0.00000 0.00026 0.00026 2.09471 A4 2.07477 0.00000 0.00000 0.00020 0.00020 2.07497 A5 2.08568 -0.00001 0.00000 -0.00008 -0.00008 2.08560 A6 2.09526 0.00001 0.00000 -0.00013 -0.00012 2.09514 A7 2.09538 -0.00001 0.00000 0.00092 0.00091 2.09629 A8 1.70926 0.00002 0.00000 -0.00048 -0.00047 1.70879 A9 2.08034 0.00002 0.00000 -0.00010 -0.00010 2.08024 A10 1.63924 0.00003 0.00000 -0.00132 -0.00132 1.63792 A11 2.03640 -0.00002 0.00000 -0.00039 -0.00039 2.03602 A12 1.71610 -0.00003 0.00000 0.00073 0.00073 1.71683 A13 1.96306 0.00000 0.00000 -0.00010 -0.00011 1.96295 A14 1.86374 0.00002 0.00000 0.00065 0.00065 1.86439 A15 1.93204 -0.00002 0.00000 -0.00054 -0.00054 1.93150 A16 1.89825 -0.00003 0.00000 0.00019 0.00020 1.89845 A17 1.93867 0.00002 0.00000 -0.00008 -0.00008 1.93859 A18 1.86344 0.00001 0.00000 -0.00006 -0.00006 1.86338 A19 1.96279 0.00001 0.00000 0.00018 0.00017 1.96296 A20 1.89834 -0.00002 0.00000 0.00012 0.00012 1.89846 A21 1.93884 0.00001 0.00000 -0.00021 -0.00020 1.93863 A22 1.86538 0.00001 0.00000 -0.00036 -0.00035 1.86502 A23 1.93098 -0.00002 0.00000 0.00001 0.00002 1.93100 A24 1.86295 0.00001 0.00000 0.00026 0.00026 1.86321 A25 2.09783 -0.00002 0.00000 -0.00074 -0.00074 2.09709 A26 1.70951 -0.00002 0.00000 0.00025 0.00025 1.70976 A27 2.07973 0.00002 0.00000 0.00002 0.00002 2.07975 A28 1.63868 0.00002 0.00000 0.00107 0.00107 1.63975 A29 2.03437 0.00000 0.00000 0.00021 0.00022 2.03458 A30 1.71692 0.00000 0.00000 -0.00006 -0.00006 1.71686 A31 1.87830 -0.00005 0.00000 0.00090 0.00089 1.87920 A32 1.65192 -0.00001 0.00000 -0.00082 -0.00082 1.65109 A33 1.55715 0.00003 0.00000 0.00070 0.00070 1.55785 A34 1.88733 0.00008 0.00000 0.00008 0.00008 1.88741 A35 2.21536 0.00001 0.00000 -0.00008 -0.00008 2.21528 A36 2.10298 -0.00008 0.00000 -0.00040 -0.00040 2.10258 A37 1.87826 -0.00004 0.00000 -0.00098 -0.00098 1.87727 A38 1.64265 0.00000 0.00000 0.00136 0.00136 1.64401 A39 1.55968 0.00003 0.00000 -0.00066 -0.00066 1.55902 A40 1.88811 0.00009 0.00000 0.00034 0.00034 1.88845 A41 2.21567 -0.00001 0.00000 0.00019 0.00019 2.21586 A42 2.10431 -0.00008 0.00000 -0.00036 -0.00036 2.10395 A43 1.85259 -0.00024 0.00000 -0.00061 -0.00061 1.85198 A44 2.29302 -0.00002 0.00000 0.00013 0.00013 2.29314 A45 2.13753 0.00027 0.00000 0.00048 0.00048 2.13801 A46 1.93133 0.00031 0.00000 0.00079 0.00079 1.93212 A47 1.85287 -0.00023 0.00000 -0.00054 -0.00054 1.85233 A48 2.29202 0.00001 0.00000 -0.00013 -0.00013 2.29189 A49 2.13825 0.00022 0.00000 0.00067 0.00067 2.13892 D1 0.00519 -0.00003 0.00000 -0.00182 -0.00182 0.00337 D2 -2.88696 -0.00004 0.00000 -0.00179 -0.00179 -2.88875 D3 2.89427 0.00002 0.00000 -0.00058 -0.00058 2.89369 D4 0.00212 0.00001 0.00000 -0.00055 -0.00055 0.00157 D5 -0.60123 0.00004 0.00000 -0.00018 -0.00018 -0.60141 D6 1.13075 0.00004 0.00000 0.00107 0.00107 1.13181 D7 2.95035 0.00004 0.00000 0.00115 0.00115 2.95150 D8 2.79416 -0.00001 0.00000 -0.00139 -0.00139 2.79276 D9 -1.75705 0.00000 0.00000 -0.00015 -0.00015 -1.75720 D10 0.06256 0.00000 0.00000 -0.00006 -0.00006 0.06249 D11 0.60109 0.00000 0.00000 -0.00080 -0.00080 0.60029 D12 -1.13082 -0.00005 0.00000 0.00083 0.00083 -1.12999 D13 -2.94948 -0.00003 0.00000 0.00029 0.00029 -2.94919 D14 -2.79135 0.00001 0.00000 -0.00082 -0.00082 -2.79217 D15 1.75993 -0.00004 0.00000 0.00081 0.00081 1.76073 D16 -0.05873 -0.00002 0.00000 0.00027 0.00027 -0.05846 D17 -0.57598 0.00003 0.00000 0.00567 0.00567 -0.57031 D18 1.50501 0.00000 0.00000 0.00627 0.00627 1.51128 D19 -2.75615 0.00001 0.00000 0.00628 0.00628 -2.74987 D20 1.19567 0.00006 0.00000 0.00449 0.00449 1.20016 D21 -3.00652 0.00004 0.00000 0.00509 0.00508 -3.00144 D22 -0.98450 0.00005 0.00000 0.00509 0.00509 -0.97940 D23 2.96463 0.00004 0.00000 0.00455 0.00455 2.96919 D24 -1.23756 0.00002 0.00000 0.00515 0.00515 -1.23241 D25 0.78446 0.00002 0.00000 0.00516 0.00516 0.78962 D26 0.97199 0.00002 0.00000 0.00250 0.00250 0.97449 D27 -0.95752 -0.00006 0.00000 0.00183 0.00183 -0.95569 D28 -3.06247 0.00001 0.00000 0.00220 0.00220 -3.06027 D29 -1.14149 0.00002 0.00000 0.00191 0.00191 -1.13958 D30 -3.07100 -0.00006 0.00000 0.00124 0.00124 -3.06976 D31 1.10724 0.00002 0.00000 0.00161 0.00161 1.10885 D32 3.08744 0.00004 0.00000 0.00246 0.00246 3.08990 D33 1.15793 -0.00005 0.00000 0.00179 0.00179 1.15972 D34 -0.94702 0.00003 0.00000 0.00216 0.00216 -0.94485 D35 0.01423 -0.00002 0.00000 -0.00721 -0.00721 0.00703 D36 2.07689 -0.00002 0.00000 -0.00746 -0.00746 2.06943 D37 -2.16083 -0.00001 0.00000 -0.00720 -0.00720 -2.16802 D38 -2.04651 -0.00002 0.00000 -0.00807 -0.00807 -2.05458 D39 0.01615 -0.00002 0.00000 -0.00833 -0.00833 0.00782 D40 2.06161 -0.00001 0.00000 -0.00806 -0.00806 2.05355 D41 2.19076 -0.00003 0.00000 -0.00806 -0.00807 2.18270 D42 -2.02976 -0.00003 0.00000 -0.00832 -0.00832 -2.03809 D43 0.01570 -0.00002 0.00000 -0.00806 -0.00806 0.00765 D44 0.55532 -0.00002 0.00000 0.00503 0.00503 0.56035 D45 -1.21675 -0.00001 0.00000 0.00423 0.00423 -1.21252 D46 -2.98599 -0.00002 0.00000 0.00370 0.00370 -2.98229 D47 -1.52667 -0.00001 0.00000 0.00502 0.00502 -1.52165 D48 2.98445 0.00000 0.00000 0.00422 0.00422 2.98866 D49 1.21521 -0.00001 0.00000 0.00368 0.00369 1.21889 D50 2.73469 -0.00001 0.00000 0.00491 0.00490 2.73960 D51 0.96262 0.00000 0.00000 0.00410 0.00410 0.96673 D52 -0.80662 -0.00001 0.00000 0.00357 0.00357 -0.80304 D53 -0.99070 0.00003 0.00000 0.00253 0.00253 -0.98817 D54 0.94140 0.00010 0.00000 0.00249 0.00249 0.94389 D55 3.04508 0.00001 0.00000 0.00213 0.00213 3.04721 D56 1.12521 0.00001 0.00000 0.00204 0.00204 1.12724 D57 3.05730 0.00008 0.00000 0.00200 0.00200 3.05930 D58 -1.12219 -0.00001 0.00000 0.00163 0.00163 -1.12056 D59 -3.10579 0.00001 0.00000 0.00246 0.00246 -3.10333 D60 -1.17370 0.00008 0.00000 0.00242 0.00242 -1.17127 D61 0.92999 -0.00001 0.00000 0.00206 0.00206 0.93205 D62 0.01062 -0.00002 0.00000 -0.00300 -0.00300 0.00762 D63 1.76603 0.00000 0.00000 -0.00173 -0.00173 1.76429 D64 -1.78633 -0.00002 0.00000 -0.00138 -0.00138 -1.78772 D65 -1.75489 -0.00001 0.00000 -0.00246 -0.00247 -1.75736 D66 0.00052 0.00001 0.00000 -0.00120 -0.00120 -0.00068 D67 2.73134 -0.00002 0.00000 -0.00084 -0.00084 2.73050 D68 1.80405 -0.00002 0.00000 -0.00134 -0.00134 1.80271 D69 -2.72373 0.00000 0.00000 -0.00007 -0.00007 -2.72380 D70 0.00710 -0.00002 0.00000 0.00028 0.00028 0.00737 D71 -1.83643 0.00001 0.00000 0.00007 0.00007 -1.83635 D72 1.29519 -0.00001 0.00000 -0.00030 -0.00030 1.29490 D73 0.08787 -0.00003 0.00000 0.00074 0.00073 0.08861 D74 -3.06369 -0.00005 0.00000 0.00037 0.00037 -3.06333 D75 2.84398 -0.00001 0.00000 -0.00022 -0.00022 2.84376 D76 -0.30759 -0.00003 0.00000 -0.00059 -0.00059 -0.30818 D77 1.83224 0.00000 0.00000 0.00077 0.00077 1.83301 D78 -1.29835 -0.00002 0.00000 0.00021 0.00021 -1.29814 D79 -0.08867 0.00002 0.00000 0.00124 0.00124 -0.08742 D80 3.06393 0.00000 0.00000 0.00068 0.00068 3.06461 D81 -2.85057 0.00003 0.00000 0.00078 0.00078 -2.84979 D82 0.30202 0.00000 0.00000 0.00022 0.00022 0.30224 D83 0.14794 -0.00002 0.00000 -0.00071 -0.00071 0.14723 D84 -3.00344 0.00000 0.00000 -0.00021 -0.00021 -3.00366 D85 -0.14764 0.00002 0.00000 0.00000 0.00000 -0.14764 D86 3.00284 0.00004 0.00000 0.00033 0.00033 3.00317 Item Value Threshold Converged? Maximum Force 0.000314 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.014254 0.001800 NO RMS Displacement 0.002839 0.001200 NO Predicted change in Energy=-2.172823D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.401664 -1.721941 -2.665022 2 6 0 -4.341490 -0.327450 -2.695718 3 6 0 -4.770985 0.329229 -3.819466 4 6 0 -5.934829 -0.219665 -4.623863 5 6 0 -5.996881 -1.778419 -4.595376 6 6 0 -4.884681 -2.388119 -3.761631 7 6 0 -3.283924 -1.816364 -5.199617 8 6 0 -3.228683 -0.447797 -5.237926 9 6 0 -2.085559 -0.007747 -4.406670 10 8 0 -1.574585 -1.160098 -3.810158 11 6 0 -2.176438 -2.298786 -4.342536 12 1 0 -3.867767 -2.256965 -1.904561 13 1 0 -3.760841 0.192233 -1.959264 14 1 0 -4.565163 1.378112 -3.924025 15 1 0 -6.840513 0.174112 -4.174532 16 1 0 -5.904555 0.149845 -5.639985 17 1 0 -6.933825 -2.082309 -4.140531 18 1 0 -5.989834 -2.186354 -5.597180 19 1 0 -4.771585 -3.454724 -3.817790 20 1 0 -3.725027 -2.459553 -5.925037 21 1 0 -3.623409 0.188035 -5.995666 22 8 0 -1.624428 1.073418 -4.210012 23 8 0 -1.802713 -3.400971 -4.086145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396126 0.000000 3 C 2.382527 1.370585 0.000000 4 C 2.905939 2.503615 1.517521 0.000000 5 C 2.504830 2.907633 2.558717 1.560248 0.000000 6 C 1.371003 2.382769 2.720340 2.558994 1.517845 7 C 2.771719 3.099164 2.952920 3.147735 2.779691 8 C 3.101478 2.777705 2.234837 2.784303 3.137889 9 C 3.366919 2.849350 2.769454 3.861212 4.297596 10 O 3.101513 3.096941 3.526352 4.534121 4.533827 11 C 2.845775 3.359409 3.729845 4.304346 3.864000 12 H 1.072193 2.138544 3.342314 3.977177 3.464480 13 H 2.138413 1.072188 2.121205 3.463520 3.978998 14 H 3.349947 2.113695 1.073988 2.217802 3.530469 15 H 3.438258 2.946790 2.105487 1.084999 2.168225 16 H 3.822652 3.367446 2.152080 1.081645 2.194978 17 H 2.952767 3.447784 3.255222 2.168190 1.084941 18 H 3.366825 3.819823 3.312705 2.195049 1.081699 19 H 2.113824 3.350205 3.783953 3.531076 2.217204 20 H 3.410220 3.918468 3.647569 3.404904 2.719055 21 H 3.917509 3.416287 2.464287 2.718588 3.385427 22 O 4.232501 3.411443 3.256864 4.519169 5.234483 23 O 3.404890 4.221991 4.774531 5.242540 4.525819 6 7 8 9 10 6 C 0.000000 7 C 2.226462 0.000000 8 C 2.947309 1.370218 0.000000 9 C 3.730595 2.309966 1.480326 0.000000 10 O 3.530882 2.298504 2.298246 1.394573 0.000000 11 C 2.771284 1.481164 2.309785 2.293738 1.393652 12 H 2.121326 3.375262 3.846147 3.807335 3.176964 13 H 3.342119 3.842108 3.382670 2.972601 3.167700 14 H 3.783247 3.670611 2.616574 2.881317 3.924160 15 H 3.249738 4.202632 3.816136 4.764089 5.444528 16 H 3.318074 3.305693 2.771123 4.016297 4.879842 17 H 2.106199 3.809746 4.195711 5.280182 5.448034 18 H 2.152048 2.759872 3.282621 4.626771 4.872481 19 H 1.074053 2.608985 3.665917 4.409441 3.935248 20 H 2.455652 1.065128 2.183035 3.317325 3.284159 21 H 3.635697 2.183245 1.065016 2.219960 3.285055 22 O 4.776247 3.476217 2.438100 1.191735 2.269573 23 O 3.260323 2.438193 3.475806 3.420045 2.269300 11 12 13 14 15 11 C 0.000000 12 H 2.967501 0.000000 13 H 3.794139 2.452141 0.000000 14 H 4.404627 4.216441 2.431775 0.000000 15 H 5.281766 4.460955 3.793694 2.586423 0.000000 16 H 4.645216 4.888213 4.259696 2.499426 1.739010 17 H 4.766592 3.798787 4.472057 4.199041 2.258606 18 H 4.016063 4.259529 4.884723 4.187428 2.884334 19 H 2.889003 2.431452 4.216161 4.838409 4.192396 20 H 2.219974 4.028107 4.770807 4.408803 4.439224 21 H 3.318259 4.772303 4.038742 2.568050 3.696820 22 O 3.419655 4.630240 3.225928 2.970277 5.293160 23 O 1.191728 3.214422 4.611833 5.522413 6.178062 16 17 18 19 20 16 H 0.000000 17 H 2.879282 0.000000 18 H 2.338147 1.738899 0.000000 19 H 4.194870 2.581273 2.501824 0.000000 20 H 3.411826 3.690956 2.304664 2.554631 0.000000 21 H 2.309025 4.422086 3.375868 4.396720 2.650478 22 O 4.606224 6.176822 5.622020 5.528336 4.453729 23 O 5.643387 5.298126 4.614163 2.981460 2.821893 21 22 23 21 H 0.000000 22 O 2.822832 0.000000 23 O 4.454454 4.479652 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.818156 -0.706049 1.430525 2 6 0 -0.816517 0.690061 1.437159 3 6 0 -1.253920 1.357981 0.323129 4 6 0 -2.379416 0.782557 -0.516524 5 6 0 -2.375943 -0.777632 -0.529666 6 6 0 -1.253522 -1.362319 0.308289 7 6 0 0.346230 -0.685875 -1.084674 8 6 0 0.344170 0.684340 -1.086414 9 6 0 1.453109 1.149470 -0.223122 10 8 0 2.001994 0.003983 0.352569 11 6 0 1.458154 -1.144261 -0.220177 12 1 0 -0.275326 -1.238391 2.186532 13 1 0 -0.271195 1.213723 2.197416 14 1 0 -1.090885 2.416976 0.249643 15 1 0 -3.308583 1.125950 -0.073859 16 1 0 -2.347242 1.180024 -1.521980 17 1 0 -3.306913 -1.132502 -0.100179 18 1 0 -2.334323 -1.158006 -1.541424 19 1 0 -1.094444 -2.421377 0.226545 20 1 0 -0.054656 -1.327346 -1.834542 21 1 0 -0.063946 1.323116 -1.834522 22 8 0 1.864612 2.243342 0.009992 23 8 0 1.873690 -2.236299 0.014341 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2366824 0.8950399 0.6725715 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.7064903706 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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. NBasis= 137 RedAO= T EigKep= 2.91D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\new\Files\endo_opt+freq_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000401 0.000043 0.000037 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=46075041. 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) = -605.610365356 A.U. after 10 cycles NFock= 10 Conv=0.82D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032338 -0.000008693 -0.000022629 2 6 0.000010297 0.000031663 0.000065531 3 6 0.000123635 -0.000079188 -0.000113729 4 6 -0.000015889 -0.000039087 -0.000007823 5 6 0.000006498 0.000017208 0.000005982 6 6 -0.000049355 -0.000032020 0.000068993 7 6 0.000106144 0.000044496 -0.000088114 8 6 -0.000207844 0.000066403 0.000188836 9 6 0.000100305 -0.000045853 0.000056420 10 8 0.000000733 0.000101570 -0.000041857 11 6 -0.000033128 -0.000106320 -0.000124849 12 1 0.000004796 0.000001315 -0.000005538 13 1 0.000010641 -0.000003633 -0.000010692 14 1 -0.000043768 0.000013498 0.000004725 15 1 -0.000008115 0.000002638 -0.000015834 16 1 0.000008744 -0.000001637 -0.000002797 17 1 -0.000004064 0.000003502 0.000011870 18 1 -0.000016627 -0.000005352 0.000001861 19 1 -0.000008423 -0.000000803 0.000031807 20 1 0.000016272 0.000014803 -0.000012837 21 1 0.000074588 0.000009524 -0.000042052 22 8 -0.000021443 0.000027346 -0.000004810 23 8 -0.000021659 -0.000011380 0.000057538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000207844 RMS 0.000057640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000104642 RMS 0.000019911 Search for a saddle point. Step number 22 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.05106 0.00097 0.00991 0.01171 0.01432 Eigenvalues --- 0.01562 0.01768 0.02007 0.02232 0.02454 Eigenvalues --- 0.02936 0.03043 0.03596 0.03713 0.04357 Eigenvalues --- 0.04853 0.05146 0.05345 0.05578 0.05990 Eigenvalues --- 0.06896 0.07245 0.07362 0.07582 0.07961 Eigenvalues --- 0.08380 0.08439 0.09757 0.10212 0.10947 Eigenvalues --- 0.11142 0.12410 0.13015 0.14303 0.15456 Eigenvalues --- 0.15663 0.20196 0.22372 0.24241 0.24658 Eigenvalues --- 0.24945 0.25354 0.25800 0.28379 0.28973 Eigenvalues --- 0.32402 0.35511 0.35524 0.35776 0.35781 Eigenvalues --- 0.35807 0.35812 0.36024 0.36034 0.37108 Eigenvalues --- 0.37116 0.38743 0.39268 0.42934 0.44964 Eigenvalues --- 0.47291 1.10358 1.104801000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R15 R7 D69 D67 R1 1 0.57901 0.56089 -0.14969 0.14705 0.14344 D82 D14 D8 D11 D75 1 -0.13567 -0.13056 0.12295 -0.12263 0.11339 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.17754 0.14344 -0.00001 -0.05106 2 R2 0.14130 -0.08683 -0.00003 0.00097 3 R3 0.00020 0.00121 -0.00002 0.00991 4 R4 0.13476 -0.08719 0.00005 0.01171 5 R5 0.00020 0.00174 -0.00007 0.01432 6 R6 -0.03411 0.00494 0.00005 0.01562 7 R7 -0.66746 0.56089 0.00001 0.01768 8 R8 -0.00096 -0.00053 -0.00004 0.02007 9 R9 0.00313 0.00814 -0.00003 0.02232 10 R10 0.00057 -0.00122 -0.00006 0.02454 11 R11 -0.00040 0.00168 0.00000 0.02936 12 R12 -0.02427 -0.00227 -0.00004 0.03043 13 R13 0.00056 0.00173 -0.00001 0.03596 14 R14 -0.00039 0.00060 -0.00001 0.03713 15 R15 -0.54195 0.57901 0.00000 0.04357 16 R16 -0.00095 -0.00070 0.00000 0.04853 17 R17 0.14820 -0.11281 0.00000 0.05146 18 R18 -0.03425 -0.00050 -0.00003 0.05345 19 R19 -0.00278 -0.00579 -0.00001 0.05578 20 R20 -0.03134 0.00937 -0.00009 0.05990 21 R21 -0.00280 -0.00555 0.00009 0.06896 22 R22 0.00522 -0.00434 -0.00001 0.07245 23 R23 0.00040 -0.00177 0.00000 0.07362 24 R24 0.00356 0.00278 -0.00003 0.07582 25 R25 0.00040 -0.00207 -0.00002 0.07961 26 A1 0.03384 0.01403 0.00000 0.08380 27 A2 -0.01004 -0.02036 0.00002 0.08439 28 A3 -0.02821 0.00430 -0.00002 0.09757 29 A4 0.02739 0.00702 0.00001 0.10212 30 A5 -0.00814 -0.01410 -0.00003 0.10947 31 A6 -0.02332 0.00578 -0.00002 0.11142 32 A7 -0.02457 0.03372 0.00004 0.12410 33 A8 -0.03006 -0.04134 -0.00001 0.13015 34 A9 0.02540 0.00429 0.00000 0.14303 35 A10 0.00323 -0.05286 0.00001 0.15456 36 A11 0.01953 0.00472 0.00000 0.15663 37 A12 -0.02479 -0.01264 -0.00001 0.20196 38 A13 0.01614 0.01843 0.00002 0.22372 39 A14 0.00512 -0.00961 -0.00004 0.24241 40 A15 -0.01839 0.00938 -0.00003 0.24658 41 A16 -0.00290 -0.01386 0.00004 0.24945 42 A17 0.00153 0.00161 0.00003 0.25354 43 A18 -0.00202 -0.00842 0.00003 0.25800 44 A19 0.02684 0.01856 -0.00004 0.28379 45 A20 -0.00677 -0.00960 0.00000 0.28973 46 A21 -0.00079 -0.00033 0.00000 0.32402 47 A22 0.00476 -0.00877 0.00000 0.35511 48 A23 -0.02449 0.00459 0.00000 0.35524 49 A24 -0.00044 -0.00648 -0.00001 0.35776 50 A25 -0.03905 0.02951 0.00000 0.35781 51 A26 -0.08591 -0.03803 0.00001 0.35807 52 A27 0.03418 0.00632 0.00000 0.35812 53 A28 -0.04120 -0.04654 0.00000 0.36024 54 A29 0.02483 0.00694 0.00000 0.36034 55 A30 0.07854 -0.02177 0.00000 0.37108 56 A31 0.09133 -0.02759 0.00000 0.37116 57 A32 -0.03800 -0.06979 0.00000 0.38743 58 A33 -0.09671 -0.04739 0.00004 0.39268 59 A34 -0.01805 0.02373 -0.00001 0.42934 60 A35 0.03252 0.02220 -0.00009 0.44964 61 A36 0.00571 0.01404 0.00003 0.47291 62 A37 -0.01335 -0.00356 0.00000 1.10358 63 A38 0.00226 -0.07093 0.00002 1.10480 64 A39 -0.02989 -0.05331 0.000001000.00000 65 A40 -0.02873 0.01401 0.000001000.00000 66 A41 0.01402 0.01926 0.000001000.00000 67 A42 0.03461 0.01918 0.000001000.00000 68 A43 0.02561 -0.01061 0.000001000.00000 69 A44 -0.02577 0.00170 0.000001000.00000 70 A45 0.00018 0.00916 0.000001000.00000 71 A46 -0.00256 -0.00561 0.000001000.00000 72 A47 0.02095 -0.01363 0.000001000.00000 73 A48 -0.02353 0.00667 0.000001000.00000 74 A49 0.00259 0.00687 0.000001000.00000 75 D1 0.00437 0.00608 0.000001000.00000 76 D2 0.02582 0.01107 0.000001000.00000 77 D3 -0.01922 -0.00228 0.000001000.00000 78 D4 0.00223 0.00271 0.000001000.00000 79 D5 0.04460 0.11092 0.000001000.00000 80 D6 -0.06583 0.03971 0.000001000.00000 81 D7 -0.01586 -0.00741 0.000001000.00000 82 D8 0.06557 0.12295 0.000001000.00000 83 D9 -0.04485 0.05174 0.000001000.00000 84 D10 0.00512 0.00461 0.000001000.00000 85 D11 -0.04436 -0.12263 0.000001000.00000 86 D12 -0.02409 -0.04298 0.000001000.00000 87 D13 0.01632 -0.00400 0.000001000.00000 88 D14 -0.06366 -0.13056 0.000001000.00000 89 D15 -0.04340 -0.05090 0.000001000.00000 90 D16 -0.00299 -0.01192 0.000001000.00000 91 D17 0.04564 0.11152 0.000001000.00000 92 D18 0.05471 0.09899 0.000001000.00000 93 D19 0.04566 0.08841 0.000001000.00000 94 D20 0.00783 0.03740 0.000001000.00000 95 D21 0.01690 0.02487 0.000001000.00000 96 D22 0.00785 0.01429 0.000001000.00000 97 D23 -0.01522 -0.00389 0.000001000.00000 98 D24 -0.00615 -0.01642 0.000001000.00000 99 D25 -0.01520 -0.02700 0.000001000.00000 100 D26 -0.01120 0.01275 0.000001000.00000 101 D27 0.02127 0.02443 0.000001000.00000 102 D28 -0.01118 0.01146 0.000001000.00000 103 D29 0.01815 -0.00430 0.000001000.00000 104 D30 0.05061 0.00738 0.000001000.00000 105 D31 0.01817 -0.00559 0.000001000.00000 106 D32 0.00133 0.00345 0.000001000.00000 107 D33 0.03379 0.01513 0.000001000.00000 108 D34 0.00135 0.00216 0.000001000.00000 109 D35 -0.00208 -0.00508 0.000001000.00000 110 D36 0.01570 -0.01095 0.000001000.00000 111 D37 0.01059 -0.02487 0.000001000.00000 112 D38 -0.01633 0.00468 0.000001000.00000 113 D39 0.00145 -0.00119 0.000001000.00000 114 D40 -0.00366 -0.01511 0.000001000.00000 115 D41 -0.01299 0.02244 0.000001000.00000 116 D42 0.00479 0.01657 0.000001000.00000 117 D43 -0.00032 0.00265 0.000001000.00000 118 D44 -0.04688 -0.10234 0.000001000.00000 119 D45 0.08621 -0.03511 0.000001000.00000 120 D46 0.01471 0.01272 0.000001000.00000 121 D47 -0.05719 -0.09566 0.000001000.00000 122 D48 0.07590 -0.02843 0.000001000.00000 123 D49 0.00440 0.01939 0.000001000.00000 124 D50 -0.04664 -0.08539 0.000001000.00000 125 D51 0.08645 -0.01816 0.000001000.00000 126 D52 0.01495 0.02967 0.000001000.00000 127 D53 0.03146 -0.01323 0.000001000.00000 128 D54 0.01691 -0.01942 0.000001000.00000 129 D55 0.01311 -0.01165 0.000001000.00000 130 D56 -0.03117 0.00112 0.000001000.00000 131 D57 -0.04572 -0.00507 0.000001000.00000 132 D58 -0.04952 0.00270 0.000001000.00000 133 D59 -0.00194 -0.00456 0.000001000.00000 134 D60 -0.01649 -0.01075 0.000001000.00000 135 D61 -0.02029 -0.00298 0.000001000.00000 136 D62 -0.00038 0.00183 0.000001000.00000 137 D63 -0.01414 -0.07367 0.000001000.00000 138 D64 0.04418 0.06705 0.000001000.00000 139 D65 0.01306 0.08183 0.000001000.00000 140 D66 -0.00069 0.00633 0.000001000.00000 141 D67 0.05762 0.14705 0.000001000.00000 142 D68 -0.03736 -0.07418 0.000001000.00000 143 D69 -0.05112 -0.14969 0.000001000.00000 144 D70 0.00720 -0.00896 0.000001000.00000 145 D71 -0.06946 0.01835 0.000001000.00000 146 D72 -0.06800 0.00772 0.000001000.00000 147 D73 0.01035 -0.03278 0.000001000.00000 148 D74 0.01180 -0.04340 0.000001000.00000 149 D75 0.06506 0.11339 0.000001000.00000 150 D76 0.06652 0.10277 0.000001000.00000 151 D77 -0.02840 -0.00572 0.000001000.00000 152 D78 -0.03169 -0.03328 0.000001000.00000 153 D79 -0.00926 0.02205 0.000001000.00000 154 D80 -0.01255 -0.00552 0.000001000.00000 155 D81 -0.05873 -0.10810 0.000001000.00000 156 D82 -0.06202 -0.13567 0.000001000.00000 157 D83 0.01737 -0.04568 0.000001000.00000 158 D84 0.02008 -0.02120 0.000001000.00000 159 D85 -0.01736 0.04965 0.000001000.00000 160 D86 -0.01845 0.05910 0.000001000.00000 RFO step: Lambda0=1.185819248D-09 Lambda=-2.48376609D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00289879 RMS(Int)= 0.00000500 Iteration 2 RMS(Cart)= 0.00000640 RMS(Int)= 0.00000129 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000129 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63830 0.00001 0.00000 0.00003 0.00003 2.63833 R2 2.59082 -0.00002 0.00000 -0.00012 -0.00012 2.59070 R3 2.02615 0.00000 0.00000 -0.00002 -0.00002 2.02613 R4 2.59003 0.00003 0.00000 0.00020 0.00020 2.59023 R5 2.02614 0.00000 0.00000 0.00000 0.00000 2.02614 R6 2.86770 0.00003 0.00000 0.00033 0.00033 2.86803 R7 4.22323 -0.00009 0.00000 -0.00252 -0.00252 4.22071 R8 2.02954 0.00000 0.00000 0.00004 0.00004 2.02958 R9 2.94844 -0.00003 0.00000 -0.00013 -0.00013 2.94831 R10 2.05035 0.00000 0.00000 -0.00004 -0.00004 2.05031 R11 2.04401 0.00000 0.00000 0.00001 0.00001 2.04402 R12 2.86831 0.00000 0.00000 -0.00009 -0.00009 2.86823 R13 2.05024 0.00001 0.00000 0.00006 0.00006 2.05030 R14 2.04411 0.00000 0.00000 -0.00002 -0.00002 2.04410 R15 4.20740 0.00010 0.00000 0.00280 0.00280 4.21021 R16 2.02967 0.00000 0.00000 -0.00002 -0.00002 2.02964 R17 2.58934 0.00002 0.00000 0.00000 0.00000 2.58933 R18 2.79899 -0.00004 0.00000 -0.00018 -0.00018 2.79881 R19 2.01280 -0.00001 0.00000 0.00000 0.00000 2.01280 R20 2.79741 0.00004 0.00000 0.00026 0.00026 2.79767 R21 2.01259 0.00001 0.00000 0.00002 0.00002 2.01261 R22 2.63536 -0.00005 0.00000 -0.00024 -0.00024 2.63512 R23 2.25205 0.00002 0.00000 -0.00001 -0.00001 2.25204 R24 2.63362 0.00008 0.00000 0.00022 0.00022 2.63384 R25 2.25204 0.00002 0.00000 0.00000 0.00000 2.25204 A1 2.07480 0.00001 0.00000 -0.00011 -0.00011 2.07469 A2 2.08581 0.00000 0.00000 0.00002 0.00002 2.08583 A3 2.09471 0.00000 0.00000 0.00018 0.00018 2.09489 A4 2.07497 -0.00002 0.00000 0.00004 0.00004 2.07501 A5 2.08560 0.00001 0.00000 0.00002 0.00002 2.08562 A6 2.09514 0.00000 0.00000 -0.00019 -0.00019 2.09495 A7 2.09629 0.00000 0.00000 0.00067 0.00067 2.09696 A8 1.70879 0.00001 0.00000 0.00033 0.00033 1.70912 A9 2.08024 0.00000 0.00000 -0.00034 -0.00034 2.07990 A10 1.63792 0.00002 0.00000 -0.00064 -0.00064 1.63728 A11 2.03602 0.00000 0.00000 -0.00044 -0.00043 2.03559 A12 1.71683 -0.00001 0.00000 0.00058 0.00058 1.71741 A13 1.96295 0.00000 0.00000 -0.00015 -0.00015 1.96280 A14 1.86439 0.00001 0.00000 0.00054 0.00054 1.86493 A15 1.93150 0.00000 0.00000 -0.00012 -0.00012 1.93138 A16 1.89845 -0.00001 0.00000 -0.00001 -0.00001 1.89844 A17 1.93859 0.00001 0.00000 -0.00005 -0.00005 1.93854 A18 1.86338 0.00000 0.00000 -0.00019 -0.00019 1.86319 A19 1.96296 0.00000 0.00000 0.00015 0.00015 1.96311 A20 1.89846 0.00000 0.00000 -0.00004 -0.00004 1.89842 A21 1.93863 0.00000 0.00000 -0.00010 -0.00010 1.93853 A22 1.86502 0.00000 0.00000 -0.00040 -0.00040 1.86462 A23 1.93100 0.00000 0.00000 0.00028 0.00029 1.93129 A24 1.86321 0.00000 0.00000 0.00008 0.00008 1.86329 A25 2.09709 0.00001 0.00000 -0.00050 -0.00050 2.09659 A26 1.70976 -0.00001 0.00000 -0.00032 -0.00032 1.70944 A27 2.07975 -0.00001 0.00000 0.00014 0.00014 2.07988 A28 1.63975 -0.00001 0.00000 0.00059 0.00059 1.64034 A29 2.03458 0.00000 0.00000 0.00031 0.00032 2.03490 A30 1.71686 0.00002 0.00000 -0.00014 -0.00014 1.71672 A31 1.87920 -0.00003 0.00000 -0.00020 -0.00021 1.87899 A32 1.65109 -0.00001 0.00000 -0.00144 -0.00144 1.64966 A33 1.55785 0.00002 0.00000 0.00047 0.00047 1.55832 A34 1.88741 0.00002 0.00000 0.00012 0.00012 1.88752 A35 2.21528 0.00000 0.00000 0.00001 0.00001 2.21529 A36 2.10258 -0.00002 0.00000 0.00031 0.00031 2.10289 A37 1.87727 0.00002 0.00000 0.00018 0.00018 1.87745 A38 1.64401 0.00001 0.00000 0.00121 0.00121 1.64522 A39 1.55902 0.00001 0.00000 0.00039 0.00039 1.55941 A40 1.88845 0.00000 0.00000 -0.00019 -0.00019 1.88827 A41 2.21586 -0.00001 0.00000 -0.00021 -0.00021 2.21565 A42 2.10395 -0.00001 0.00000 -0.00031 -0.00032 2.10364 A43 1.85198 -0.00002 0.00000 0.00013 0.00013 1.85211 A44 2.29314 -0.00002 0.00000 -0.00015 -0.00015 2.29299 A45 2.13801 0.00004 0.00000 0.00003 0.00003 2.13804 A46 1.93212 0.00003 0.00000 -0.00009 -0.00009 1.93203 A47 1.85233 -0.00003 0.00000 0.00002 0.00002 1.85236 A48 2.29189 0.00003 0.00000 0.00019 0.00019 2.29208 A49 2.13892 0.00000 0.00000 -0.00022 -0.00022 2.13870 D1 0.00337 -0.00001 0.00000 -0.00222 -0.00222 0.00115 D2 -2.88875 -0.00001 0.00000 -0.00162 -0.00162 -2.89038 D3 2.89369 -0.00001 0.00000 -0.00177 -0.00177 2.89191 D4 0.00157 -0.00001 0.00000 -0.00118 -0.00118 0.00039 D5 -0.60141 0.00000 0.00000 -0.00004 -0.00004 -0.60145 D6 1.13181 -0.00001 0.00000 0.00034 0.00034 1.13215 D7 2.95150 0.00001 0.00000 0.00002 0.00002 2.95152 D8 2.79276 0.00000 0.00000 -0.00047 -0.00046 2.79230 D9 -1.75720 -0.00001 0.00000 -0.00009 -0.00009 -1.75728 D10 0.06249 0.00001 0.00000 -0.00041 -0.00041 0.06209 D11 0.60029 0.00000 0.00000 -0.00014 -0.00014 0.60015 D12 -1.12999 -0.00002 0.00000 0.00026 0.00026 -1.12973 D13 -2.94919 -0.00002 0.00000 -0.00053 -0.00053 -2.94972 D14 -2.79217 0.00000 0.00000 -0.00071 -0.00071 -2.79288 D15 1.76073 -0.00002 0.00000 -0.00031 -0.00031 1.76042 D16 -0.05846 -0.00002 0.00000 -0.00110 -0.00110 -0.05957 D17 -0.57031 0.00000 0.00000 0.00486 0.00486 -0.56544 D18 1.51128 -0.00001 0.00000 0.00511 0.00511 1.51639 D19 -2.74987 -0.00001 0.00000 0.00513 0.00513 -2.74474 D20 1.20016 0.00003 0.00000 0.00499 0.00498 1.20515 D21 -3.00144 0.00002 0.00000 0.00523 0.00523 -2.99620 D22 -0.97940 0.00002 0.00000 0.00525 0.00525 -0.97415 D23 2.96919 0.00002 0.00000 0.00523 0.00523 2.97442 D24 -1.23241 0.00001 0.00000 0.00548 0.00548 -1.22694 D25 0.78962 0.00001 0.00000 0.00550 0.00550 0.79512 D26 0.97449 0.00002 0.00000 0.00250 0.00250 0.97699 D27 -0.95569 0.00001 0.00000 0.00222 0.00222 -0.95347 D28 -3.06027 0.00002 0.00000 0.00247 0.00247 -3.05780 D29 -1.13958 0.00002 0.00000 0.00190 0.00190 -1.13768 D30 -3.06976 0.00001 0.00000 0.00162 0.00162 -3.06814 D31 1.10885 0.00001 0.00000 0.00187 0.00187 1.11072 D32 3.08990 0.00002 0.00000 0.00238 0.00238 3.09228 D33 1.15972 0.00001 0.00000 0.00210 0.00210 1.16182 D34 -0.94485 0.00002 0.00000 0.00235 0.00235 -0.94250 D35 0.00703 0.00000 0.00000 -0.00657 -0.00657 0.00045 D36 2.06943 0.00000 0.00000 -0.00701 -0.00701 2.06242 D37 -2.16802 -0.00001 0.00000 -0.00699 -0.00699 -2.17501 D38 -2.05458 0.00000 0.00000 -0.00715 -0.00715 -2.06173 D39 0.00782 0.00000 0.00000 -0.00758 -0.00758 0.00024 D40 2.05355 -0.00001 0.00000 -0.00756 -0.00756 2.04599 D41 2.18270 0.00000 0.00000 -0.00688 -0.00688 2.17581 D42 -2.03809 0.00000 0.00000 -0.00732 -0.00732 -2.04541 D43 0.00765 0.00000 0.00000 -0.00730 -0.00730 0.00035 D44 0.56035 0.00000 0.00000 0.00478 0.00478 0.56514 D45 -1.21252 0.00002 0.00000 0.00490 0.00490 -1.20762 D46 -2.98229 0.00000 0.00000 0.00469 0.00469 -2.97760 D47 -1.52165 0.00000 0.00000 0.00500 0.00501 -1.51665 D48 2.98866 0.00002 0.00000 0.00512 0.00512 2.99378 D49 1.21889 0.00000 0.00000 0.00491 0.00491 1.22380 D50 2.73960 0.00000 0.00000 0.00499 0.00499 2.74458 D51 0.96673 0.00002 0.00000 0.00510 0.00510 0.97183 D52 -0.80304 0.00000 0.00000 0.00489 0.00489 -0.79815 D53 -0.98817 0.00001 0.00000 0.00242 0.00242 -0.98575 D54 0.94389 0.00002 0.00000 0.00197 0.00197 0.94586 D55 3.04721 0.00000 0.00000 0.00227 0.00227 3.04948 D56 1.12724 0.00001 0.00000 0.00197 0.00197 1.12921 D57 3.05930 0.00002 0.00000 0.00153 0.00152 3.06082 D58 -1.12056 0.00001 0.00000 0.00183 0.00182 -1.11874 D59 -3.10333 0.00001 0.00000 0.00239 0.00239 -3.10094 D60 -1.17127 0.00002 0.00000 0.00195 0.00195 -1.16933 D61 0.93205 0.00001 0.00000 0.00225 0.00225 0.93430 D62 0.00762 -0.00001 0.00000 -0.00290 -0.00290 0.00471 D63 1.76429 0.00001 0.00000 -0.00155 -0.00155 1.76274 D64 -1.78772 -0.00003 0.00000 -0.00347 -0.00347 -1.79119 D65 -1.75736 0.00000 0.00000 -0.00126 -0.00126 -1.75861 D66 -0.00068 0.00002 0.00000 0.00009 0.00009 -0.00058 D67 2.73050 -0.00002 0.00000 -0.00183 -0.00183 2.72867 D68 1.80271 -0.00001 0.00000 -0.00244 -0.00244 1.80026 D69 -2.72380 0.00001 0.00000 -0.00109 -0.00109 -2.72489 D70 0.00737 -0.00002 0.00000 -0.00301 -0.00301 0.00436 D71 -1.83635 0.00001 0.00000 0.00069 0.00069 -1.83567 D72 1.29490 -0.00001 0.00000 0.00039 0.00039 1.29529 D73 0.08861 -0.00002 0.00000 -0.00005 -0.00005 0.08855 D74 -3.06333 -0.00004 0.00000 -0.00035 -0.00035 -3.06367 D75 2.84376 -0.00001 0.00000 0.00096 0.00096 2.84472 D76 -0.30818 -0.00003 0.00000 0.00067 0.00067 -0.30751 D77 1.83301 0.00001 0.00000 0.00049 0.00049 1.83350 D78 -1.29814 0.00001 0.00000 0.00041 0.00041 -1.29773 D79 -0.08742 -0.00001 0.00000 -0.00012 -0.00012 -0.08754 D80 3.06461 -0.00001 0.00000 -0.00020 -0.00020 3.06441 D81 -2.84979 0.00002 0.00000 0.00163 0.00163 -2.84816 D82 0.30224 0.00002 0.00000 0.00155 0.00155 0.30379 D83 0.14723 0.00000 0.00000 0.00008 0.00008 0.14730 D84 -3.00366 0.00000 0.00000 0.00015 0.00015 -3.00351 D85 -0.14764 0.00001 0.00000 -0.00002 -0.00002 -0.14766 D86 3.00317 0.00002 0.00000 0.00024 0.00024 3.00341 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.013713 0.001800 NO RMS Displacement 0.002899 0.001200 NO Predicted change in Energy=-1.241305D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.400653 -1.721850 -2.664949 2 6 0 -4.342252 -0.327266 -2.695704 3 6 0 -4.771505 0.328858 -3.820000 4 6 0 -5.933776 -0.220954 -4.626370 5 6 0 -5.998152 -1.779443 -4.592793 6 6 0 -4.884186 -2.388459 -3.760990 7 6 0 -3.284090 -1.814467 -5.201117 8 6 0 -3.228365 -0.445848 -5.236720 9 6 0 -2.085036 -0.008059 -4.404310 10 8 0 -1.574743 -1.161682 -3.809977 11 6 0 -2.177090 -2.299093 -4.344820 12 1 0 -3.865504 -2.256212 -1.904915 13 1 0 -3.762566 0.193225 -1.959061 14 1 0 -4.567181 1.378124 -3.923858 15 1 0 -6.840557 0.175621 -4.181789 16 1 0 -5.899441 0.144997 -5.643655 17 1 0 -6.933855 -2.080411 -4.133402 18 1 0 -5.995556 -2.190402 -5.593372 19 1 0 -4.769959 -3.454912 -3.817524 20 1 0 -3.726128 -2.456032 -5.927406 21 1 0 -3.621425 0.191362 -5.994181 22 8 0 -1.623417 1.072510 -4.205587 23 8 0 -1.803939 -3.401884 -4.090212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396144 0.000000 3 C 2.382661 1.370693 0.000000 4 C 2.906944 2.504340 1.517695 0.000000 5 C 2.504376 2.906848 2.558673 1.560180 0.000000 6 C 1.370941 2.382654 2.720293 2.559024 1.517800 7 C 2.772623 3.099769 2.951903 3.144909 2.781621 8 C 3.101039 2.776971 2.233506 2.782508 3.140834 9 C 3.365195 2.848904 2.769846 3.861014 4.299512 10 O 3.100104 3.097897 3.527195 4.533502 4.534422 11 C 2.845946 3.360895 3.729954 4.302397 3.864200 12 H 1.072184 2.138566 3.342301 3.978233 3.464128 13 H 2.138444 1.072190 2.121190 3.464135 3.978166 14 H 3.349988 2.113602 1.074008 2.217691 3.530635 15 H 3.443012 2.950063 2.106027 1.084978 2.168144 16 H 3.821540 3.367236 2.152153 1.081650 2.194886 17 H 2.949921 3.443384 3.252469 2.168123 1.084971 18 H 3.367330 3.821147 3.315090 2.194911 1.081690 19 H 2.113841 3.350161 3.783772 3.530891 2.217362 20 H 3.411397 3.918565 3.645489 3.400291 2.720489 21 H 3.918081 3.415921 2.463464 2.718065 3.390692 22 O 4.230254 3.410453 3.257630 4.519879 5.236590 23 O 3.405410 4.223856 4.774715 5.240357 4.525078 6 7 8 9 10 6 C 0.000000 7 C 2.227945 0.000000 8 C 2.948434 1.370215 0.000000 9 C 3.730336 2.309922 1.480462 0.000000 10 O 3.529844 2.298536 2.298365 1.394445 0.000000 11 C 2.770778 1.481066 2.309802 2.293654 1.393766 12 H 2.121371 3.376111 3.845034 3.804107 3.174090 13 H 3.342166 3.843266 3.381839 2.972182 3.169895 14 H 3.783407 3.670197 2.615895 2.883293 3.926611 15 H 3.252533 4.200945 3.814058 4.764267 5.445680 16 H 3.315656 3.297787 2.765744 4.013612 4.875736 17 H 2.105880 3.812024 4.197590 5.280064 5.446903 18 H 2.152206 2.765364 3.290595 4.633428 4.876715 19 H 1.074042 2.610211 3.666756 4.408393 3.932985 20 H 2.457442 1.065129 2.183038 3.317465 3.284403 21 H 3.638294 2.183138 1.065025 2.219898 3.284872 22 O 4.775834 3.476140 2.438136 1.191727 2.269469 23 O 3.259346 2.438207 3.475863 3.419901 2.269266 11 12 13 14 15 11 C 0.000000 12 H 2.967443 0.000000 13 H 3.797003 2.452196 0.000000 14 H 4.405868 4.216264 2.431424 0.000000 15 H 5.281924 4.466420 3.796691 2.584721 0.000000 16 H 4.638583 4.886806 4.259670 2.500643 1.738876 17 H 4.766480 3.796293 4.467018 4.196012 2.258479 18 H 4.018878 4.259831 4.886321 4.190693 2.881780 19 H 2.887374 2.431665 4.216353 4.838457 4.195335 20 H 2.220074 4.029862 4.771546 4.407077 4.435363 21 H 3.317961 4.772032 4.037588 2.566923 3.694296 22 O 3.419598 4.626060 3.224280 2.972965 5.293726 23 O 1.191728 3.215297 4.615499 5.523736 6.178548 16 17 18 19 20 16 H 0.000000 17 H 2.881548 0.000000 18 H 2.337917 1.738969 0.000000 19 H 4.191638 2.582920 2.500941 0.000000 20 H 3.401347 3.694462 2.309208 2.557136 0.000000 21 H 2.305293 4.426696 3.386731 4.399123 2.650305 22 O 4.605725 6.176316 5.629222 5.527104 4.453837 23 O 5.636195 5.297565 4.614849 2.979001 2.822185 21 22 23 21 H 0.000000 22 O 2.822681 0.000000 23 O 4.454186 4.479521 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.817418 -0.703364 1.431564 2 6 0 -0.816867 0.692772 1.436234 3 6 0 -1.253716 1.358882 0.320771 4 6 0 -2.377888 0.782082 -0.520027 5 6 0 -2.377602 -0.778086 -0.526021 6 6 0 -1.253663 -1.361393 0.310776 7 6 0 0.345644 -0.685344 -1.085260 8 6 0 0.344691 0.684871 -1.086124 9 6 0 1.454176 1.148334 -0.222404 10 8 0 2.001934 0.002109 0.352578 11 6 0 1.457000 -1.145318 -0.221043 12 1 0 -0.273586 -1.234233 2.187874 13 1 0 -0.272253 1.217949 2.195955 14 1 0 -1.091688 2.417999 0.246538 15 1 0 -3.307998 1.129395 -0.082482 16 1 0 -2.341336 1.174827 -1.527193 17 1 0 -3.307689 -1.129066 -0.091380 18 1 0 -2.340555 -1.163073 -1.536202 19 1 0 -1.093979 -2.420429 0.230097 20 1 0 -0.056577 -1.326020 -1.835093 21 1 0 -0.061542 1.324280 -1.834729 22 8 0 1.866704 2.241689 0.011282 23 8 0 1.871493 -2.237829 0.013116 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2366890 0.8950426 0.6725959 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.7059498110 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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. NBasis= 137 RedAO= T EigKep= 2.91D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\new\Files\endo_opt+freq_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000320 -0.000017 0.000308 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=46075041. 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) = -605.610366869 A.U. after 10 cycles NFock= 10 Conv=0.62D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037456 0.000010796 -0.000039343 2 6 -0.000002027 0.000004200 0.000010727 3 6 0.000040083 -0.000050114 -0.000117299 4 6 -0.000000515 -0.000020370 0.000031219 5 6 0.000012791 -0.000005107 0.000004219 6 6 -0.000015968 -0.000024542 0.000062011 7 6 0.000038645 0.000030560 -0.000049292 8 6 -0.000086516 0.000050343 0.000165516 9 6 0.000115257 -0.000007642 0.000032533 10 8 -0.000036102 0.000078818 -0.000077831 11 6 -0.000040630 -0.000118992 -0.000052321 12 1 -0.000000730 0.000000474 0.000001806 13 1 0.000004574 0.000000143 -0.000008911 14 1 -0.000021143 0.000005012 -0.000021599 15 1 0.000003790 0.000009210 0.000021070 16 1 0.000004370 0.000018935 0.000009807 17 1 0.000003426 -0.000007383 -0.000008276 18 1 0.000017013 -0.000014317 -0.000000537 19 1 -0.000009197 0.000000611 0.000028369 20 1 0.000018991 0.000006881 -0.000007145 21 1 0.000036244 0.000023673 -0.000008674 22 8 -0.000027803 0.000043256 -0.000001369 23 8 -0.000017095 -0.000034446 0.000025320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000165516 RMS 0.000042890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000073943 RMS 0.000019701 Search for a saddle point. Step number 23 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.05089 0.00132 0.00968 0.01229 0.01271 Eigenvalues --- 0.01555 0.01766 0.02032 0.02241 0.02459 Eigenvalues --- 0.02939 0.03011 0.03599 0.03710 0.04358 Eigenvalues --- 0.04855 0.05143 0.05411 0.05569 0.05899 Eigenvalues --- 0.06741 0.07252 0.07362 0.07575 0.07957 Eigenvalues --- 0.08390 0.08432 0.09771 0.10191 0.10961 Eigenvalues --- 0.11147 0.12389 0.13018 0.14303 0.15456 Eigenvalues --- 0.15665 0.20197 0.22386 0.24260 0.24654 Eigenvalues --- 0.24939 0.25403 0.25801 0.28371 0.28976 Eigenvalues --- 0.32448 0.35512 0.35525 0.35776 0.35781 Eigenvalues --- 0.35808 0.35813 0.36024 0.36034 0.37108 Eigenvalues --- 0.37116 0.38750 0.39260 0.42951 0.44930 Eigenvalues --- 0.47305 1.10358 1.104861000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R15 R7 D67 D69 R1 1 0.57236 0.56727 0.14989 -0.14537 0.14291 D82 D14 D11 D8 D17 1 -0.13626 -0.13230 -0.12612 0.12240 0.11294 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.17750 0.14291 -0.00003 -0.05089 2 R2 0.14138 -0.08649 -0.00001 0.00132 3 R3 0.00020 0.00118 0.00005 0.00968 4 R4 0.13471 -0.08705 0.00006 0.01229 5 R5 0.00020 0.00180 0.00000 0.01271 6 R6 -0.03396 0.00491 0.00003 0.01555 7 R7 -0.66779 0.56727 0.00000 0.01766 8 R8 -0.00096 -0.00056 -0.00001 0.02032 9 R9 0.00315 0.00834 -0.00003 0.02241 10 R10 0.00056 -0.00135 0.00004 0.02459 11 R11 -0.00040 0.00167 -0.00001 0.02939 12 R12 -0.02433 -0.00211 -0.00001 0.03011 13 R13 0.00056 0.00170 0.00000 0.03599 14 R14 -0.00039 0.00046 0.00001 0.03710 15 R15 -0.54176 0.57236 0.00000 0.04358 16 R16 -0.00095 -0.00068 0.00000 0.04855 17 R17 0.14816 -0.11290 0.00001 0.05143 18 R18 -0.03427 0.00027 -0.00005 0.05411 19 R19 -0.00277 -0.00571 -0.00001 0.05569 20 R20 -0.03127 0.00941 -0.00007 0.05899 21 R21 -0.00279 -0.00545 0.00003 0.06741 22 R22 0.00523 -0.00437 -0.00003 0.07252 23 R23 0.00040 -0.00184 0.00000 0.07362 24 R24 0.00358 0.00226 -0.00001 0.07575 25 R25 0.00039 -0.00212 0.00001 0.07957 26 A1 0.03390 0.01436 0.00003 0.08390 27 A2 -0.01007 -0.02034 0.00002 0.08432 28 A3 -0.02821 0.00381 -0.00006 0.09771 29 A4 0.02730 0.00735 0.00001 0.10191 30 A5 -0.00807 -0.01394 -0.00002 0.10961 31 A6 -0.02330 0.00566 -0.00001 0.11147 32 A7 -0.02457 0.03392 0.00002 0.12389 33 A8 -0.03006 -0.04399 -0.00001 0.13018 34 A9 0.02543 0.00539 0.00000 0.14303 35 A10 0.00332 -0.05334 0.00001 0.15456 36 A11 0.01944 0.00460 0.00000 0.15665 37 A12 -0.02470 -0.01235 0.00003 0.20197 38 A13 0.01619 0.01882 0.00006 0.22386 39 A14 0.00508 -0.01069 -0.00007 0.24260 40 A15 -0.01836 0.00997 0.00001 0.24654 41 A16 -0.00288 -0.01412 0.00003 0.24939 42 A17 0.00145 0.00235 0.00009 0.25403 43 A18 -0.00202 -0.00894 -0.00003 0.25801 44 A19 0.02675 0.01851 -0.00004 0.28371 45 A20 -0.00678 -0.00876 0.00000 0.28976 46 A21 -0.00073 -0.00093 -0.00003 0.32448 47 A22 0.00482 -0.00776 0.00000 0.35512 48 A23 -0.02450 0.00387 0.00001 0.35525 49 A24 -0.00045 -0.00687 -0.00001 0.35776 50 A25 -0.03909 0.02945 0.00000 0.35781 51 A26 -0.08581 -0.03764 0.00000 0.35808 52 A27 0.03413 0.00587 0.00001 0.35813 53 A28 -0.04119 -0.04616 0.00000 0.36024 54 A29 0.02488 0.00646 0.00000 0.36034 55 A30 0.07853 -0.02001 0.00000 0.37108 56 A31 0.09131 -0.02554 0.00000 0.37116 57 A32 -0.03819 -0.06986 0.00003 0.38750 58 A33 -0.09646 -0.04556 0.00003 0.39260 59 A34 -0.01794 0.02318 -0.00005 0.42951 60 A35 0.03238 0.02156 -0.00007 0.44930 61 A36 0.00564 0.01341 0.00004 0.47305 62 A37 -0.01339 -0.00525 0.00000 1.10358 63 A38 0.00261 -0.06932 0.00004 1.10486 64 A39 -0.02990 -0.05566 0.000001000.00000 65 A40 -0.02881 0.01385 0.000001000.00000 66 A41 0.01408 0.02048 0.000001000.00000 67 A42 0.03460 0.01951 0.000001000.00000 68 A43 0.02564 -0.00983 0.000001000.00000 69 A44 -0.02579 0.00196 0.000001000.00000 70 A45 0.00018 0.00809 0.000001000.00000 71 A46 -0.00255 -0.00648 0.000001000.00000 72 A47 0.02089 -0.01280 0.000001000.00000 73 A48 -0.02348 0.00645 0.000001000.00000 74 A49 0.00260 0.00627 0.000001000.00000 75 D1 0.00415 0.00920 0.000001000.00000 76 D2 0.02558 0.01249 0.000001000.00000 77 D3 -0.01933 0.00014 0.000001000.00000 78 D4 0.00211 0.00343 0.000001000.00000 79 D5 0.04449 0.10975 0.000001000.00000 80 D6 -0.06581 0.03926 0.000001000.00000 81 D7 -0.01583 -0.00569 0.000001000.00000 82 D8 0.06536 0.12240 0.000001000.00000 83 D9 -0.04493 0.05190 0.000001000.00000 84 D10 0.00504 0.00695 0.000001000.00000 85 D11 -0.04429 -0.12612 0.000001000.00000 86 D12 -0.02410 -0.04427 0.000001000.00000 87 D13 0.01617 -0.00433 0.000001000.00000 88 D14 -0.06356 -0.13230 0.000001000.00000 89 D15 -0.04337 -0.05044 0.000001000.00000 90 D16 -0.00310 -0.01050 0.000001000.00000 91 D17 0.04593 0.11294 0.000001000.00000 92 D18 0.05505 0.09963 0.000001000.00000 93 D19 0.04599 0.08814 0.000001000.00000 94 D20 0.00818 0.03538 0.000001000.00000 95 D21 0.01730 0.02207 0.000001000.00000 96 D22 0.00824 0.01058 0.000001000.00000 97 D23 -0.01475 -0.00581 0.000001000.00000 98 D24 -0.00563 -0.01913 0.000001000.00000 99 D25 -0.01468 -0.03062 0.000001000.00000 100 D26 -0.01109 0.01381 0.000001000.00000 101 D27 0.02138 0.02546 0.000001000.00000 102 D28 -0.01103 0.01247 0.000001000.00000 103 D29 0.01823 -0.00293 0.000001000.00000 104 D30 0.05070 0.00873 0.000001000.00000 105 D31 0.01829 -0.00427 0.000001000.00000 106 D32 0.00146 0.00500 0.000001000.00000 107 D33 0.03392 0.01666 0.000001000.00000 108 D34 0.00151 0.00366 0.000001000.00000 109 D35 -0.00278 -0.00462 0.000001000.00000 110 D36 0.01501 -0.00872 0.000001000.00000 111 D37 0.00992 -0.02297 0.000001000.00000 112 D38 -0.01704 0.00641 0.000001000.00000 113 D39 0.00075 0.00231 0.000001000.00000 114 D40 -0.00434 -0.01194 0.000001000.00000 115 D41 -0.01367 0.02453 0.000001000.00000 116 D42 0.00412 0.02043 0.000001000.00000 117 D43 -0.00097 0.00618 0.000001000.00000 118 D44 -0.04639 -0.10319 0.000001000.00000 119 D45 0.08656 -0.03669 0.000001000.00000 120 D46 0.01505 0.00905 0.000001000.00000 121 D47 -0.05665 -0.09816 0.000001000.00000 122 D48 0.07630 -0.03166 0.000001000.00000 123 D49 0.00478 0.01409 0.000001000.00000 124 D50 -0.04614 -0.08761 0.000001000.00000 125 D51 0.08682 -0.02111 0.000001000.00000 126 D52 0.01530 0.02464 0.000001000.00000 127 D53 0.03162 -0.01241 0.000001000.00000 128 D54 0.01699 -0.01871 0.000001000.00000 129 D55 0.01329 -0.01134 0.000001000.00000 130 D56 -0.03106 0.00201 0.000001000.00000 131 D57 -0.04570 -0.00429 0.000001000.00000 132 D58 -0.04940 0.00308 0.000001000.00000 133 D59 -0.00174 -0.00383 0.000001000.00000 134 D60 -0.01637 -0.01013 0.000001000.00000 135 D61 -0.02008 -0.00276 0.000001000.00000 136 D62 -0.00092 0.00121 0.000001000.00000 137 D63 -0.01435 -0.07322 0.000001000.00000 138 D64 0.04364 0.07041 0.000001000.00000 139 D65 0.01273 0.08069 0.000001000.00000 140 D66 -0.00071 0.00626 0.000001000.00000 141 D67 0.05729 0.14989 0.000001000.00000 142 D68 -0.03762 -0.07094 0.000001000.00000 143 D69 -0.05106 -0.14537 0.000001000.00000 144 D70 0.00694 -0.00174 0.000001000.00000 145 D71 -0.06943 0.01632 0.000001000.00000 146 D72 -0.06800 0.00732 0.000001000.00000 147 D73 0.01033 -0.03275 0.000001000.00000 148 D74 0.01177 -0.04175 0.000001000.00000 149 D75 0.06494 0.10940 0.000001000.00000 150 D76 0.06637 0.10039 0.000001000.00000 151 D77 -0.02834 -0.00685 0.000001000.00000 152 D78 -0.03163 -0.03218 0.000001000.00000 153 D79 -0.00923 0.02215 0.000001000.00000 154 D80 -0.01252 -0.00318 0.000001000.00000 155 D81 -0.05840 -0.11093 0.000001000.00000 156 D82 -0.06169 -0.13626 0.000001000.00000 157 D83 0.01732 -0.04583 0.000001000.00000 158 D84 0.02004 -0.02333 0.000001000.00000 159 D85 -0.01731 0.04976 0.000001000.00000 160 D86 -0.01838 0.05776 0.000001000.00000 RFO step: Lambda0=1.264199704D-08 Lambda=-1.21566395D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00107131 RMS(Int)= 0.00000054 Iteration 2 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63833 0.00000 0.00000 0.00002 0.00002 2.63835 R2 2.59070 -0.00004 0.00000 -0.00024 -0.00024 2.59047 R3 2.02613 0.00000 0.00000 0.00000 0.00000 2.02613 R4 2.59023 0.00000 0.00000 -0.00003 -0.00003 2.59021 R5 2.02614 0.00000 0.00000 -0.00001 -0.00001 2.02613 R6 2.86803 -0.00004 0.00000 -0.00004 -0.00004 2.86798 R7 4.22071 -0.00007 0.00000 -0.00277 -0.00277 4.21794 R8 2.02958 0.00000 0.00000 0.00002 0.00002 2.02960 R9 2.94831 0.00001 0.00000 0.00004 0.00004 2.94836 R10 2.05031 0.00001 0.00000 0.00001 0.00001 2.05032 R11 2.04402 0.00000 0.00000 -0.00001 -0.00001 2.04402 R12 2.86823 -0.00003 0.00000 -0.00024 -0.00024 2.86798 R13 2.05030 0.00000 0.00000 0.00001 0.00001 2.05031 R14 2.04410 0.00001 0.00000 0.00001 0.00001 2.04410 R15 4.21021 0.00005 0.00000 0.00343 0.00343 4.21363 R16 2.02964 0.00000 0.00000 -0.00002 -0.00002 2.02962 R17 2.58933 0.00005 0.00000 0.00005 0.00005 2.58938 R18 2.79881 -0.00004 0.00000 -0.00035 -0.00035 2.79846 R19 2.01280 -0.00001 0.00000 -0.00004 -0.00004 2.01276 R20 2.79767 0.00002 0.00000 0.00023 0.00023 2.79790 R21 2.01261 0.00001 0.00000 0.00004 0.00004 2.01264 R22 2.63512 -0.00003 0.00000 -0.00022 -0.00022 2.63489 R23 2.25204 0.00003 0.00000 0.00004 0.00004 2.25207 R24 2.63384 0.00007 0.00000 0.00034 0.00034 2.63417 R25 2.25204 0.00003 0.00000 0.00003 0.00003 2.25207 A1 2.07469 0.00000 0.00000 0.00014 0.00014 2.07484 A2 2.08583 0.00000 0.00000 -0.00005 -0.00005 2.08578 A3 2.09489 0.00000 0.00000 -0.00001 -0.00001 2.09488 A4 2.07501 0.00001 0.00000 0.00000 0.00000 2.07500 A5 2.08562 0.00000 0.00000 0.00002 0.00002 2.08565 A6 2.09495 -0.00001 0.00000 -0.00009 -0.00009 2.09486 A7 2.09696 -0.00001 0.00000 -0.00009 -0.00009 2.09687 A8 1.70912 0.00000 0.00000 0.00029 0.00029 1.70941 A9 2.07990 0.00001 0.00000 -0.00004 -0.00005 2.07985 A10 1.63728 0.00003 0.00000 0.00045 0.00045 1.63773 A11 2.03559 0.00000 0.00000 -0.00020 -0.00020 2.03538 A12 1.71741 -0.00002 0.00000 0.00010 0.00010 1.71751 A13 1.96280 0.00000 0.00000 0.00007 0.00007 1.96287 A14 1.86493 0.00000 0.00000 0.00002 0.00002 1.86495 A15 1.93138 -0.00002 0.00000 -0.00028 -0.00028 1.93110 A16 1.89844 0.00000 0.00000 0.00018 0.00018 1.89862 A17 1.93854 0.00002 0.00000 -0.00002 -0.00002 1.93852 A18 1.86319 0.00000 0.00000 0.00005 0.00005 1.86324 A19 1.96311 0.00000 0.00000 0.00003 0.00003 1.96314 A20 1.89842 0.00000 0.00000 0.00002 0.00002 1.89844 A21 1.93853 0.00001 0.00000 0.00013 0.00013 1.93867 A22 1.86462 -0.00001 0.00000 -0.00012 -0.00012 1.86450 A23 1.93129 -0.00001 0.00000 -0.00009 -0.00009 1.93120 A24 1.86329 0.00000 0.00000 0.00001 0.00001 1.86330 A25 2.09659 0.00000 0.00000 0.00007 0.00007 2.09666 A26 1.70944 0.00000 0.00000 -0.00053 -0.00053 1.70891 A27 2.07988 0.00001 0.00000 0.00015 0.00015 2.08003 A28 1.64034 -0.00001 0.00000 -0.00060 -0.00060 1.63974 A29 2.03490 0.00000 0.00000 0.00021 0.00021 2.03511 A30 1.71672 0.00002 0.00000 0.00007 0.00007 1.71679 A31 1.87899 -0.00001 0.00000 -0.00053 -0.00053 1.87846 A32 1.64966 -0.00001 0.00000 -0.00101 -0.00101 1.64865 A33 1.55832 0.00001 0.00000 -0.00006 -0.00006 1.55826 A34 1.88752 0.00003 0.00000 0.00031 0.00031 1.88783 A35 2.21529 0.00000 0.00000 0.00017 0.00017 2.21546 A36 2.10289 -0.00003 0.00000 0.00016 0.00016 2.10304 A37 1.87745 0.00000 0.00000 0.00053 0.00053 1.87798 A38 1.64522 0.00002 0.00000 0.00076 0.00076 1.64598 A39 1.55941 -0.00001 0.00000 0.00037 0.00037 1.55978 A40 1.88827 0.00001 0.00000 -0.00008 -0.00008 1.88819 A41 2.21565 0.00000 0.00000 -0.00018 -0.00018 2.21547 A42 2.10364 -0.00002 0.00000 -0.00043 -0.00043 2.10321 A43 1.85211 -0.00005 0.00000 -0.00020 -0.00020 1.85191 A44 2.29299 -0.00002 0.00000 -0.00019 -0.00019 2.29280 A45 2.13804 0.00007 0.00000 0.00039 0.00039 2.13843 A46 1.93203 0.00007 0.00000 0.00035 0.00035 1.93238 A47 1.85236 -0.00005 0.00000 -0.00029 -0.00029 1.85206 A48 2.29208 0.00001 0.00000 0.00020 0.00020 2.29229 A49 2.13870 0.00004 0.00000 0.00009 0.00009 2.13878 D1 0.00115 0.00000 0.00000 -0.00115 -0.00115 -0.00001 D2 -2.89038 0.00000 0.00000 -0.00080 -0.00080 -2.89117 D3 2.89191 0.00000 0.00000 -0.00081 -0.00081 2.89111 D4 0.00039 0.00000 0.00000 -0.00046 -0.00046 -0.00006 D5 -0.60145 0.00000 0.00000 0.00086 0.00086 -0.60059 D6 1.13215 -0.00001 0.00000 -0.00016 -0.00016 1.13200 D7 2.95152 0.00001 0.00000 -0.00035 -0.00035 2.95117 D8 2.79230 0.00000 0.00000 0.00052 0.00052 2.79282 D9 -1.75728 -0.00001 0.00000 -0.00049 -0.00049 -1.75778 D10 0.06209 0.00001 0.00000 -0.00069 -0.00069 0.06139 D11 0.60015 0.00000 0.00000 0.00041 0.00041 0.60056 D12 -1.12973 -0.00002 0.00000 -0.00028 -0.00028 -1.13001 D13 -2.94972 -0.00001 0.00000 -0.00056 -0.00056 -2.95028 D14 -2.79288 0.00001 0.00000 0.00007 0.00007 -2.79281 D15 1.76042 -0.00002 0.00000 -0.00061 -0.00061 1.75981 D16 -0.05957 -0.00001 0.00000 -0.00090 -0.00090 -0.06046 D17 -0.56544 -0.00001 0.00000 0.00056 0.00056 -0.56488 D18 1.51639 0.00000 0.00000 0.00083 0.00083 1.51722 D19 -2.74474 -0.00001 0.00000 0.00076 0.00076 -2.74398 D20 1.20515 0.00001 0.00000 0.00115 0.00115 1.20630 D21 -2.99620 0.00001 0.00000 0.00142 0.00142 -2.99478 D22 -0.97415 0.00000 0.00000 0.00135 0.00135 -0.97280 D23 2.97442 0.00000 0.00000 0.00147 0.00147 2.97588 D24 -1.22694 0.00001 0.00000 0.00174 0.00174 -1.22520 D25 0.79512 0.00000 0.00000 0.00167 0.00167 0.79679 D26 0.97699 0.00002 0.00000 0.00142 0.00142 0.97841 D27 -0.95347 0.00000 0.00000 0.00112 0.00112 -0.95235 D28 -3.05780 0.00001 0.00000 0.00150 0.00150 -3.05629 D29 -1.13768 0.00003 0.00000 0.00137 0.00137 -1.13631 D30 -3.06814 0.00000 0.00000 0.00107 0.00107 -3.06706 D31 1.11072 0.00002 0.00000 0.00145 0.00145 1.11217 D32 3.09228 0.00002 0.00000 0.00147 0.00147 3.09376 D33 1.16182 0.00000 0.00000 0.00118 0.00118 1.16300 D34 -0.94250 0.00002 0.00000 0.00155 0.00155 -0.94095 D35 0.00045 0.00001 0.00000 -0.00072 -0.00072 -0.00027 D36 2.06242 0.00001 0.00000 -0.00083 -0.00083 2.06159 D37 -2.17501 0.00001 0.00000 -0.00073 -0.00073 -2.17575 D38 -2.06173 0.00001 0.00000 -0.00090 -0.00090 -2.06263 D39 0.00024 0.00001 0.00000 -0.00101 -0.00101 -0.00077 D40 2.04599 0.00002 0.00000 -0.00091 -0.00091 2.04508 D41 2.17581 0.00000 0.00000 -0.00106 -0.00106 2.17475 D42 -2.04541 0.00000 0.00000 -0.00117 -0.00117 -2.04657 D43 0.00035 0.00000 0.00000 -0.00107 -0.00107 -0.00072 D44 0.56514 -0.00001 0.00000 0.00012 0.00012 0.56526 D45 -1.20762 0.00001 0.00000 0.00109 0.00109 -1.20652 D46 -2.97760 -0.00001 0.00000 0.00129 0.00129 -2.97631 D47 -1.51665 -0.00001 0.00000 0.00015 0.00015 -1.51650 D48 2.99378 0.00000 0.00000 0.00112 0.00112 2.99490 D49 1.22380 -0.00001 0.00000 0.00132 0.00132 1.22512 D50 2.74458 0.00000 0.00000 0.00025 0.00025 2.74484 D51 0.97183 0.00001 0.00000 0.00122 0.00122 0.97305 D52 -0.79815 0.00000 0.00000 0.00142 0.00142 -0.79673 D53 -0.98575 0.00002 0.00000 0.00146 0.00146 -0.98429 D54 0.94586 0.00004 0.00000 0.00131 0.00131 0.94717 D55 3.04948 0.00001 0.00000 0.00143 0.00143 3.05091 D56 1.12921 0.00001 0.00000 0.00132 0.00132 1.13054 D57 3.06082 0.00003 0.00000 0.00117 0.00117 3.06200 D58 -1.11874 0.00001 0.00000 0.00130 0.00130 -1.11744 D59 -3.10094 0.00001 0.00000 0.00143 0.00143 -3.09951 D60 -1.16933 0.00003 0.00000 0.00128 0.00128 -1.16805 D61 0.93430 0.00000 0.00000 0.00140 0.00140 0.93569 D62 0.00471 -0.00003 0.00000 -0.00158 -0.00158 0.00313 D63 1.76274 0.00001 0.00000 -0.00055 -0.00055 1.76219 D64 -1.79119 -0.00001 0.00000 -0.00244 -0.00243 -1.79362 D65 -1.75861 -0.00001 0.00000 -0.00036 -0.00036 -1.75898 D66 -0.00058 0.00002 0.00000 0.00067 0.00067 0.00008 D67 2.72867 0.00000 0.00000 -0.00122 -0.00122 2.72746 D68 1.80026 -0.00002 0.00000 -0.00203 -0.00203 1.79824 D69 -2.72489 0.00002 0.00000 -0.00100 -0.00100 -2.72589 D70 0.00436 0.00000 0.00000 -0.00288 -0.00288 0.00148 D71 -1.83567 -0.00001 0.00000 0.00002 0.00002 -1.83565 D72 1.29529 -0.00001 0.00000 -0.00006 -0.00006 1.29523 D73 0.08855 -0.00002 0.00000 -0.00087 -0.00087 0.08769 D74 -3.06367 -0.00002 0.00000 -0.00094 -0.00094 -3.06462 D75 2.84472 -0.00001 0.00000 0.00067 0.00067 2.84539 D76 -0.30751 -0.00001 0.00000 0.00059 0.00059 -0.30692 D77 1.83350 0.00000 0.00000 0.00058 0.00058 1.83409 D78 -1.29773 0.00001 0.00000 0.00072 0.00072 -1.29701 D79 -0.08754 -0.00001 0.00000 -0.00025 -0.00025 -0.08779 D80 3.06441 0.00000 0.00000 -0.00011 -0.00011 3.06430 D81 -2.84816 0.00001 0.00000 0.00142 0.00142 -2.84674 D82 0.30379 0.00002 0.00000 0.00156 0.00156 0.30535 D83 0.14730 0.00000 0.00000 -0.00029 -0.00029 0.14702 D84 -3.00351 -0.00001 0.00000 -0.00041 -0.00041 -3.00392 D85 -0.14766 0.00001 0.00000 0.00068 0.00068 -0.14697 D86 3.00341 0.00001 0.00000 0.00075 0.00075 3.00416 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.004368 0.001800 NO RMS Displacement 0.001071 0.001200 YES Predicted change in Energy=-6.015232D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.400400 -1.721551 -2.664792 2 6 0 -4.342402 -0.326953 -2.696033 3 6 0 -4.771377 0.328620 -3.820739 4 6 0 -5.933479 -0.221645 -4.626998 5 6 0 -5.998397 -1.780103 -4.591976 6 6 0 -4.884478 -2.388752 -3.760076 7 6 0 -3.283973 -1.813514 -5.202055 8 6 0 -3.228328 -0.444822 -5.235938 9 6 0 -2.084733 -0.008103 -4.403112 10 8 0 -1.574782 -1.162525 -3.810319 11 6 0 -2.177605 -2.299493 -4.346030 12 1 0 -3.864787 -2.255461 -1.904768 13 1 0 -3.762925 0.193984 -1.959548 14 1 0 -4.567753 1.378028 -3.924620 15 1 0 -6.840318 0.175838 -4.183332 16 1 0 -5.898290 0.143296 -5.644612 17 1 0 -6.934001 -2.080345 -4.131898 18 1 0 -5.996301 -2.192108 -5.592129 19 1 0 -4.769726 -3.455141 -3.816504 20 1 0 -3.726807 -2.454271 -5.928538 21 1 0 -3.620253 0.193109 -5.993409 22 8 0 -1.623150 1.072297 -4.203275 23 8 0 -1.805112 -3.402661 -4.092007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396153 0.000000 3 C 2.382653 1.370678 0.000000 4 C 2.906940 2.504245 1.517672 0.000000 5 C 2.504209 2.906641 2.558730 1.560203 0.000000 6 C 1.370815 2.382656 2.720401 2.558967 1.517672 7 C 2.773549 3.100046 2.951126 3.143982 2.782339 8 C 3.100739 2.775999 2.232039 2.781808 3.141805 9 C 3.364517 2.848307 2.769584 3.861162 4.300281 10 O 3.099816 3.098312 3.527299 4.533262 4.534398 11 C 2.846294 3.361510 3.729686 4.301509 3.863768 12 H 1.072184 2.138541 3.342203 3.978245 3.464007 13 H 2.138462 1.072184 2.121116 3.464007 3.977943 14 H 3.350010 2.113568 1.074017 2.217543 3.530708 15 H 3.443726 2.950329 2.106023 1.084984 2.168301 16 H 3.821081 3.366904 2.151928 1.081646 2.194887 17 H 2.949621 3.442742 3.252211 2.168164 1.084976 18 H 3.367139 3.821198 3.315469 2.195028 1.081692 19 H 2.113807 3.350168 3.783764 3.530824 2.217372 20 H 3.412132 3.918358 3.643957 3.398238 2.720481 21 H 3.918449 3.415355 2.462508 2.718476 3.393102 22 O 4.229141 3.409400 3.257410 4.520261 5.237371 23 O 3.405671 4.224520 4.774387 5.239131 4.523969 6 7 8 9 10 6 C 0.000000 7 C 2.229758 0.000000 8 C 2.949553 1.370241 0.000000 9 C 3.730892 2.309977 1.480585 0.000000 10 O 3.529907 2.298272 2.298196 1.394326 0.000000 11 C 2.771005 1.480880 2.309927 2.293982 1.393944 12 H 2.121250 3.377094 3.844501 3.802753 3.173288 13 H 3.342201 3.843605 3.380621 2.971225 3.170716 14 H 3.783652 3.669588 2.614651 2.883696 3.927513 15 H 3.252934 4.200346 3.813092 4.764213 5.445753 16 H 3.315202 3.295393 2.764343 4.013410 4.874682 17 H 2.105685 3.813023 4.198315 5.280449 5.446745 18 H 2.152032 2.766264 3.292651 4.635083 4.876958 19 H 1.074029 2.611926 3.667795 4.408556 3.932404 20 H 2.459008 1.065105 2.183131 3.317690 3.284307 21 H 3.640336 2.183085 1.065046 2.219764 3.284445 22 O 4.776143 3.476176 2.438164 1.191746 2.269622 23 O 3.258939 2.438160 3.476051 3.420233 2.269496 11 12 13 14 15 11 C 0.000000 12 H 2.967874 0.000000 13 H 3.798153 2.452174 0.000000 14 H 4.406196 4.216184 2.431300 0.000000 15 H 5.281536 4.467309 3.796826 2.583940 0.000000 16 H 4.636489 4.886267 4.259349 2.500653 1.738912 17 H 4.766254 3.796162 4.466251 4.195526 2.258713 18 H 4.018299 4.259577 4.886415 4.191325 2.881708 19 H 2.887041 2.431642 4.216403 4.838596 4.195941 20 H 2.219981 4.031041 4.771524 4.405609 4.433640 21 H 3.317854 4.772030 4.036384 2.565478 3.693981 22 O 3.420054 4.624072 3.222481 2.973518 5.293664 23 O 1.191745 3.215952 4.616955 5.524056 6.177968 16 17 18 19 20 16 H 0.000000 17 H 2.881941 0.000000 18 H 2.338049 1.738979 0.000000 19 H 4.190989 2.583335 2.500517 0.000000 20 H 3.397544 3.695108 2.309221 2.559318 0.000000 21 H 2.305123 4.428853 3.390558 4.401128 2.650317 22 O 4.606226 6.176519 5.631137 5.527045 4.454053 23 O 5.633693 5.296754 4.613227 2.977850 2.822269 21 22 23 21 H 0.000000 22 O 2.822406 0.000000 23 O 4.454169 4.480038 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.817421 -0.701651 1.432176 2 6 0 -0.816706 0.694499 1.435421 3 6 0 -1.252958 1.359508 0.319086 4 6 0 -2.377159 0.782150 -0.521246 5 6 0 -2.378065 -0.778049 -0.524764 6 6 0 -1.254440 -1.360884 0.312551 7 6 0 0.345554 -0.685101 -1.085718 8 6 0 0.345037 0.685140 -1.085777 9 6 0 1.454993 1.147668 -0.221949 10 8 0 2.001999 0.000833 0.352245 11 6 0 1.456137 -1.146314 -0.221488 12 1 0 -0.273372 -1.231761 2.188860 13 1 0 -0.272122 1.220405 2.194651 14 1 0 -1.091211 2.418626 0.244117 15 1 0 -3.307218 1.131054 -0.084845 16 1 0 -2.339529 1.173241 -1.529011 17 1 0 -3.308244 -1.127654 -0.089200 18 1 0 -2.341616 -1.164801 -1.534295 19 1 0 -1.094659 -2.419956 0.232699 20 1 0 -0.057735 -1.325337 -1.835321 21 1 0 -0.059821 1.324979 -1.834789 22 8 0 1.867906 2.240815 0.012124 23 8 0 1.869557 -2.239222 0.012803 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2365568 0.8951542 0.6726044 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.7086943565 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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. NBasis= 137 RedAO= T EigKep= 2.91D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\new\Files\endo_opt+freq_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000176 0.000008 0.000246 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=46075041. 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) = -605.610367626 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000041384 -0.000019195 0.000006311 2 6 0.000043505 0.000005625 0.000038495 3 6 -0.000033716 -0.000009587 -0.000072008 4 6 0.000002732 -0.000019452 -0.000019714 5 6 -0.000021118 0.000001345 -0.000003019 6 6 0.000049721 0.000005451 0.000031485 7 6 -0.000042289 0.000060392 -0.000037918 8 6 0.000003861 -0.000015768 0.000053535 9 6 0.000057072 -0.000076221 -0.000005318 10 8 0.000069226 0.000047503 0.000032144 11 6 -0.000048875 -0.000007338 -0.000049995 12 1 -0.000003961 0.000001964 0.000007213 13 1 0.000010076 -0.000004655 0.000000020 14 1 -0.000004944 0.000000821 -0.000025672 15 1 0.000004731 -0.000013787 0.000015411 16 1 -0.000026648 0.000012621 -0.000004963 17 1 -0.000009708 -0.000001334 -0.000015353 18 1 0.000002989 0.000008237 -0.000000338 19 1 -0.000006668 -0.000000234 0.000025537 20 1 0.000014650 0.000009962 -0.000013882 21 1 -0.000013628 0.000020655 0.000007459 22 8 -0.000015226 -0.000033755 0.000011852 23 8 0.000009602 0.000026747 0.000018718 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076221 RMS 0.000028478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056101 RMS 0.000015567 Search for a saddle point. Step number 24 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.05088 0.00058 0.00678 0.01181 0.01361 Eigenvalues --- 0.01579 0.01765 0.02015 0.02183 0.02443 Eigenvalues --- 0.02937 0.03002 0.03600 0.03710 0.04359 Eigenvalues --- 0.04858 0.05143 0.05529 0.05563 0.05806 Eigenvalues --- 0.06701 0.07250 0.07365 0.07576 0.07959 Eigenvalues --- 0.08398 0.08429 0.09772 0.10182 0.10982 Eigenvalues --- 0.11150 0.12382 0.13024 0.14303 0.15456 Eigenvalues --- 0.15667 0.20197 0.22426 0.24297 0.24653 Eigenvalues --- 0.24935 0.25494 0.25807 0.28365 0.28979 Eigenvalues --- 0.32493 0.35512 0.35526 0.35775 0.35781 Eigenvalues --- 0.35808 0.35814 0.36024 0.36034 0.37108 Eigenvalues --- 0.37116 0.38760 0.39256 0.42970 0.44909 Eigenvalues --- 0.47321 1.10358 1.104931000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R15 R7 D67 D69 R1 1 0.57054 0.56846 0.15144 -0.14423 0.14244 D82 D14 D11 D8 D17 1 -0.13594 -0.13199 -0.12685 0.12122 0.11474 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.17747 0.14244 0.00000 -0.05088 2 R2 0.14144 -0.08657 -0.00002 0.00058 3 R3 0.00020 0.00121 -0.00005 0.00678 4 R4 0.13466 -0.08669 0.00001 0.01181 5 R5 0.00020 0.00185 0.00000 0.01361 6 R6 -0.03392 0.00450 0.00001 0.01579 7 R7 -0.66810 0.56846 0.00000 0.01765 8 R8 -0.00095 -0.00058 -0.00001 0.02015 9 R9 0.00316 0.00856 -0.00003 0.02183 10 R10 0.00056 -0.00145 0.00002 0.02443 11 R11 -0.00040 0.00175 0.00000 0.02937 12 R12 -0.02438 -0.00159 0.00000 0.03002 13 R13 0.00056 0.00164 -0.00001 0.03600 14 R14 -0.00039 0.00037 -0.00001 0.03710 15 R15 -0.54145 0.57054 0.00001 0.04359 16 R16 -0.00095 -0.00067 0.00000 0.04858 17 R17 0.14813 -0.11317 0.00001 0.05143 18 R18 -0.03431 0.00082 -0.00004 0.05529 19 R19 -0.00278 -0.00567 0.00001 0.05563 20 R20 -0.03124 0.00961 -0.00004 0.05806 21 R21 -0.00279 -0.00535 0.00003 0.06701 22 R22 0.00522 -0.00437 -0.00002 0.07250 23 R23 0.00040 -0.00202 0.00001 0.07365 24 R24 0.00361 0.00189 0.00000 0.07576 25 R25 0.00040 -0.00219 0.00000 0.07959 26 A1 0.03399 0.01414 -0.00001 0.08398 27 A2 -0.01010 -0.02013 0.00000 0.08429 28 A3 -0.02824 0.00412 -0.00003 0.09772 29 A4 0.02725 0.00797 -0.00001 0.10182 30 A5 -0.00804 -0.01429 -0.00004 0.10982 31 A6 -0.02328 0.00563 -0.00002 0.11150 32 A7 -0.02459 0.03412 0.00002 0.12382 33 A8 -0.03005 -0.04478 0.00002 0.13024 34 A9 0.02548 0.00570 0.00000 0.14303 35 A10 0.00341 -0.05373 0.00000 0.15456 36 A11 0.01942 0.00464 0.00001 0.15667 37 A12 -0.02470 -0.01227 0.00003 0.20197 38 A13 0.01625 0.01865 -0.00005 0.22426 39 A14 0.00505 -0.01102 0.00005 0.24297 40 A15 -0.01838 0.01031 0.00001 0.24653 41 A16 -0.00287 -0.01401 0.00002 0.24935 42 A17 0.00142 0.00245 -0.00008 0.25494 43 A18 -0.00200 -0.00899 0.00003 0.25807 44 A19 0.02673 0.01878 -0.00002 0.28365 45 A20 -0.00679 -0.00853 0.00002 0.28979 46 A21 -0.00069 -0.00134 0.00002 0.32493 47 A22 0.00483 -0.00742 0.00001 0.35512 48 A23 -0.02452 0.00357 0.00000 0.35526 49 A24 -0.00045 -0.00699 -0.00001 0.35775 50 A25 -0.03916 0.02921 0.00001 0.35781 51 A26 -0.08582 -0.03782 0.00000 0.35808 52 A27 0.03412 0.00617 -0.00001 0.35814 53 A28 -0.04126 -0.04592 0.00000 0.36024 54 A29 0.02493 0.00610 0.00000 0.36034 55 A30 0.07852 -0.01960 0.00000 0.37108 56 A31 0.09127 -0.02477 0.00000 0.37116 57 A32 -0.03835 -0.07015 -0.00004 0.38760 58 A33 -0.09636 -0.04583 0.00006 0.39256 59 A34 -0.01787 0.02260 0.00004 0.42970 60 A35 0.03234 0.02183 -0.00004 0.44909 61 A36 0.00556 0.01340 -0.00004 0.47321 62 A37 -0.01340 -0.00575 0.00001 1.10358 63 A38 0.00280 -0.06800 -0.00004 1.10493 64 A39 -0.02991 -0.05680 0.000001000.00000 65 A40 -0.02885 0.01354 0.000001000.00000 66 A41 0.01415 0.02091 0.000001000.00000 67 A42 0.03459 0.01985 0.000001000.00000 68 A43 0.02563 -0.00902 0.000001000.00000 69 A44 -0.02581 0.00213 0.000001000.00000 70 A45 0.00021 0.00709 0.000001000.00000 71 A46 -0.00252 -0.00787 0.000001000.00000 72 A47 0.02084 -0.01184 0.000001000.00000 73 A48 -0.02345 0.00626 0.000001000.00000 74 A49 0.00262 0.00555 0.000001000.00000 75 D1 0.00404 0.00910 0.000001000.00000 76 D2 0.02549 0.01131 0.000001000.00000 77 D3 -0.01938 0.00145 0.000001000.00000 78 D4 0.00207 0.00366 0.000001000.00000 79 D5 0.04454 0.10999 0.000001000.00000 80 D6 -0.06579 0.03958 0.000001000.00000 81 D7 -0.01585 -0.00491 0.000001000.00000 82 D8 0.06536 0.12122 0.000001000.00000 83 D9 -0.04497 0.05082 0.000001000.00000 84 D10 0.00497 0.00633 0.000001000.00000 85 D11 -0.04424 -0.12685 0.000001000.00000 86 D12 -0.02414 -0.04412 0.000001000.00000 87 D13 0.01610 -0.00388 0.000001000.00000 88 D14 -0.06351 -0.13199 0.000001000.00000 89 D15 -0.04341 -0.04926 0.000001000.00000 90 D16 -0.00318 -0.00903 0.000001000.00000 91 D17 0.04596 0.11474 0.000001000.00000 92 D18 0.05511 0.10125 0.000001000.00000 93 D19 0.04604 0.08968 0.000001000.00000 94 D20 0.00825 0.03608 0.000001000.00000 95 D21 0.01740 0.02259 0.000001000.00000 96 D22 0.00833 0.01102 0.000001000.00000 97 D23 -0.01461 -0.00521 0.000001000.00000 98 D24 -0.00546 -0.01870 0.000001000.00000 99 D25 -0.01453 -0.03027 0.000001000.00000 100 D26 -0.01103 0.01396 0.000001000.00000 101 D27 0.02142 0.02563 0.000001000.00000 102 D28 -0.01095 0.01246 0.000001000.00000 103 D29 0.01831 -0.00271 0.000001000.00000 104 D30 0.05076 0.00896 0.000001000.00000 105 D31 0.01839 -0.00421 0.000001000.00000 106 D32 0.00155 0.00528 0.000001000.00000 107 D33 0.03400 0.01695 0.000001000.00000 108 D34 0.00163 0.00378 0.000001000.00000 109 D35 -0.00288 -0.00619 0.000001000.00000 110 D36 0.01492 -0.00955 0.000001000.00000 111 D37 0.00984 -0.02403 0.000001000.00000 112 D38 -0.01714 0.00528 0.000001000.00000 113 D39 0.00065 0.00192 0.000001000.00000 114 D40 -0.00443 -0.01257 0.000001000.00000 115 D41 -0.01378 0.02334 0.000001000.00000 116 D42 0.00401 0.01998 0.000001000.00000 117 D43 -0.00107 0.00549 0.000001000.00000 118 D44 -0.04635 -0.10240 0.000001000.00000 119 D45 0.08660 -0.03576 0.000001000.00000 120 D46 0.01514 0.00947 0.000001000.00000 121 D47 -0.05660 -0.09803 0.000001000.00000 122 D48 0.07635 -0.03138 0.000001000.00000 123 D49 0.00489 0.01385 0.000001000.00000 124 D50 -0.04608 -0.08738 0.000001000.00000 125 D51 0.08687 -0.02074 0.000001000.00000 126 D52 0.01541 0.02450 0.000001000.00000 127 D53 0.03170 -0.01218 0.000001000.00000 128 D54 0.01700 -0.01894 0.000001000.00000 129 D55 0.01337 -0.01151 0.000001000.00000 130 D56 -0.03093 0.00209 0.000001000.00000 131 D57 -0.04563 -0.00468 0.000001000.00000 132 D58 -0.04926 0.00275 0.000001000.00000 133 D59 -0.00161 -0.00400 0.000001000.00000 134 D60 -0.01631 -0.01076 0.000001000.00000 135 D61 -0.01995 -0.00333 0.000001000.00000 136 D62 -0.00121 0.00079 0.000001000.00000 137 D63 -0.01448 -0.07249 0.000001000.00000 138 D64 0.04334 0.07172 0.000001000.00000 139 D65 0.01260 0.08051 0.000001000.00000 140 D66 -0.00067 0.00723 0.000001000.00000 141 D67 0.05714 0.15144 0.000001000.00000 142 D68 -0.03786 -0.07096 0.000001000.00000 143 D69 -0.05113 -0.14423 0.000001000.00000 144 D70 0.00668 -0.00003 0.000001000.00000 145 D71 -0.06943 0.01668 0.000001000.00000 146 D72 -0.06800 0.01334 0.000001000.00000 147 D73 0.01026 -0.03180 0.000001000.00000 148 D74 0.01169 -0.03514 0.000001000.00000 149 D75 0.06494 0.11027 0.000001000.00000 150 D76 0.06637 0.10693 0.000001000.00000 151 D77 -0.02831 -0.00947 0.000001000.00000 152 D78 -0.03158 -0.03142 0.000001000.00000 153 D79 -0.00922 0.01965 0.000001000.00000 154 D80 -0.01250 -0.00231 0.000001000.00000 155 D81 -0.05823 -0.11399 0.000001000.00000 156 D82 -0.06151 -0.13594 0.000001000.00000 157 D83 0.01730 -0.04279 0.000001000.00000 158 D84 0.02000 -0.02327 0.000001000.00000 159 D85 -0.01723 0.04725 0.000001000.00000 160 D86 -0.01829 0.05021 0.000001000.00000 RFO step: Lambda0=1.042157090D-10 Lambda=-1.60911747D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00464383 RMS(Int)= 0.00000838 Iteration 2 RMS(Cart)= 0.00001234 RMS(Int)= 0.00000255 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000255 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63835 0.00000 0.00000 0.00013 0.00013 2.63848 R2 2.59047 -0.00002 0.00000 -0.00021 -0.00021 2.59026 R3 2.02613 0.00000 0.00000 0.00002 0.00002 2.02615 R4 2.59021 0.00005 0.00000 0.00040 0.00040 2.59060 R5 2.02613 0.00000 0.00000 0.00004 0.00004 2.02617 R6 2.86798 0.00001 0.00000 0.00057 0.00057 2.86855 R7 4.21794 -0.00002 0.00000 -0.00352 -0.00352 4.21442 R8 2.02960 0.00000 0.00000 0.00006 0.00006 2.02966 R9 2.94836 -0.00002 0.00000 -0.00025 -0.00024 2.94811 R10 2.05032 0.00000 0.00000 -0.00004 -0.00004 2.05028 R11 2.04402 0.00001 0.00000 0.00009 0.00009 2.04411 R12 2.86798 0.00004 0.00000 0.00015 0.00016 2.86814 R13 2.05031 0.00000 0.00000 0.00005 0.00005 2.05036 R14 2.04410 0.00000 0.00000 -0.00004 -0.00004 2.04406 R15 4.21363 0.00003 0.00000 0.00493 0.00493 4.21856 R16 2.02962 0.00000 0.00000 -0.00004 -0.00004 2.02958 R17 2.58938 -0.00005 0.00000 -0.00045 -0.00045 2.58893 R18 2.79846 0.00000 0.00000 -0.00010 -0.00010 2.79835 R19 2.01276 0.00000 0.00000 -0.00002 -0.00002 2.01274 R20 2.79790 0.00004 0.00000 0.00076 0.00076 2.79866 R21 2.01264 0.00001 0.00000 0.00014 0.00014 2.01278 R22 2.63489 -0.00004 0.00000 -0.00051 -0.00051 2.63438 R23 2.25207 -0.00003 0.00000 -0.00015 -0.00015 2.25192 R24 2.63417 0.00002 0.00000 0.00024 0.00024 2.63441 R25 2.25207 -0.00002 0.00000 -0.00006 -0.00006 2.25201 A1 2.07484 -0.00001 0.00000 -0.00001 -0.00002 2.07482 A2 2.08578 0.00000 0.00000 -0.00007 -0.00007 2.08571 A3 2.09488 0.00001 0.00000 0.00035 0.00035 2.09522 A4 2.07500 0.00000 0.00000 -0.00012 -0.00012 2.07488 A5 2.08565 0.00000 0.00000 -0.00001 -0.00001 2.08564 A6 2.09486 0.00001 0.00000 0.00008 0.00008 2.09494 A7 2.09687 0.00000 0.00000 0.00064 0.00064 2.09751 A8 1.70941 -0.00001 0.00000 -0.00027 -0.00027 1.70913 A9 2.07985 0.00000 0.00000 -0.00017 -0.00017 2.07969 A10 1.63773 0.00002 0.00000 0.00053 0.00053 1.63825 A11 2.03538 0.00000 0.00000 -0.00076 -0.00075 2.03463 A12 1.71751 -0.00001 0.00000 0.00047 0.00047 1.71798 A13 1.96287 -0.00001 0.00000 0.00004 0.00003 1.96290 A14 1.86495 0.00000 0.00000 0.00019 0.00019 1.86514 A15 1.93110 0.00001 0.00000 0.00020 0.00020 1.93130 A16 1.89862 0.00000 0.00000 -0.00035 -0.00035 1.89827 A17 1.93852 0.00001 0.00000 0.00005 0.00005 1.93857 A18 1.86324 0.00000 0.00000 -0.00015 -0.00016 1.86309 A19 1.96314 0.00000 0.00000 -0.00009 -0.00009 1.96305 A20 1.89844 0.00000 0.00000 -0.00004 -0.00003 1.89841 A21 1.93867 -0.00001 0.00000 -0.00023 -0.00023 1.93844 A22 1.86450 0.00000 0.00000 -0.00015 -0.00015 1.86436 A23 1.93120 0.00001 0.00000 0.00043 0.00044 1.93163 A24 1.86330 0.00000 0.00000 0.00006 0.00006 1.86336 A25 2.09666 0.00001 0.00000 -0.00029 -0.00029 2.09637 A26 1.70891 0.00001 0.00000 0.00003 0.00003 1.70894 A27 2.08003 -0.00001 0.00000 -0.00002 -0.00002 2.08001 A28 1.63974 -0.00001 0.00000 -0.00052 -0.00052 1.63922 A29 2.03511 -0.00001 0.00000 0.00051 0.00052 2.03562 A30 1.71679 0.00001 0.00000 -0.00003 -0.00003 1.71676 A31 1.87846 0.00000 0.00000 -0.00018 -0.00019 1.87827 A32 1.64865 0.00000 0.00000 -0.00234 -0.00234 1.64632 A33 1.55826 0.00000 0.00000 0.00090 0.00091 1.55916 A34 1.88783 -0.00001 0.00000 0.00009 0.00009 1.88792 A35 2.21546 0.00000 0.00000 0.00003 0.00003 2.21549 A36 2.10304 0.00000 0.00000 0.00046 0.00045 2.10350 A37 1.87798 0.00000 0.00000 0.00018 0.00017 1.87815 A38 1.64598 0.00004 0.00000 0.00331 0.00332 1.64930 A39 1.55978 -0.00003 0.00000 -0.00074 -0.00073 1.55904 A40 1.88819 -0.00002 0.00000 -0.00059 -0.00059 1.88760 A41 2.21547 0.00000 0.00000 -0.00018 -0.00019 2.21528 A42 2.10321 0.00001 0.00000 -0.00022 -0.00022 2.10299 A43 1.85191 0.00005 0.00000 0.00084 0.00084 1.85275 A44 2.29280 -0.00001 0.00000 -0.00033 -0.00033 2.29247 A45 2.13843 -0.00003 0.00000 -0.00052 -0.00052 2.13791 A46 1.93238 -0.00006 0.00000 -0.00091 -0.00091 1.93147 A47 1.85206 0.00004 0.00000 0.00058 0.00058 1.85264 A48 2.29229 0.00001 0.00000 0.00029 0.00029 2.29258 A49 2.13878 -0.00005 0.00000 -0.00087 -0.00086 2.13792 D1 -0.00001 0.00001 0.00000 -0.00235 -0.00235 -0.00235 D2 -2.89117 0.00001 0.00000 -0.00212 -0.00212 -2.89329 D3 2.89111 0.00000 0.00000 -0.00111 -0.00111 2.88999 D4 -0.00006 0.00000 0.00000 -0.00088 -0.00088 -0.00094 D5 -0.60059 -0.00001 0.00000 0.00011 0.00011 -0.60049 D6 1.13200 -0.00002 0.00000 -0.00055 -0.00056 1.13144 D7 2.95117 0.00000 0.00000 -0.00058 -0.00058 2.95059 D8 2.79282 0.00000 0.00000 -0.00108 -0.00107 2.79174 D9 -1.75778 -0.00001 0.00000 -0.00174 -0.00174 -1.75952 D10 0.06139 0.00001 0.00000 -0.00176 -0.00176 0.05963 D11 0.60056 0.00000 0.00000 -0.00020 -0.00020 0.60036 D12 -1.13001 -0.00001 0.00000 -0.00080 -0.00080 -1.13081 D13 -2.95028 0.00000 0.00000 -0.00114 -0.00114 -2.95142 D14 -2.79281 0.00000 0.00000 -0.00044 -0.00044 -2.79325 D15 1.75981 -0.00001 0.00000 -0.00105 -0.00105 1.75876 D16 -0.06046 0.00000 0.00000 -0.00138 -0.00139 -0.06185 D17 -0.56488 0.00000 0.00000 0.00488 0.00488 -0.56001 D18 1.51722 -0.00001 0.00000 0.00459 0.00459 1.52181 D19 -2.74398 -0.00001 0.00000 0.00462 0.00462 -2.73936 D20 1.20630 0.00000 0.00000 0.00500 0.00499 1.21130 D21 -2.99478 -0.00001 0.00000 0.00471 0.00471 -2.99007 D22 -0.97280 -0.00001 0.00000 0.00474 0.00474 -0.96805 D23 2.97588 0.00000 0.00000 0.00567 0.00567 2.98156 D24 -1.22520 -0.00001 0.00000 0.00539 0.00539 -1.21981 D25 0.79679 -0.00001 0.00000 0.00542 0.00542 0.80221 D26 0.97841 0.00002 0.00000 0.00650 0.00651 0.98492 D27 -0.95235 0.00003 0.00000 0.00588 0.00588 -0.94647 D28 -3.05629 0.00002 0.00000 0.00605 0.00605 -3.05024 D29 -1.13631 0.00001 0.00000 0.00578 0.00579 -1.13052 D30 -3.06706 0.00002 0.00000 0.00516 0.00516 -3.06190 D31 1.11217 0.00001 0.00000 0.00533 0.00534 1.11751 D32 3.09376 0.00001 0.00000 0.00638 0.00638 3.10014 D33 1.16300 0.00002 0.00000 0.00575 0.00575 1.16875 D34 -0.94095 0.00001 0.00000 0.00593 0.00593 -0.93502 D35 -0.00027 0.00001 0.00000 -0.00649 -0.00649 -0.00676 D36 2.06159 0.00001 0.00000 -0.00675 -0.00675 2.05484 D37 -2.17575 0.00000 0.00000 -0.00682 -0.00682 -2.18257 D38 -2.06263 0.00001 0.00000 -0.00652 -0.00652 -2.06915 D39 -0.00077 0.00001 0.00000 -0.00678 -0.00678 -0.00755 D40 2.04508 0.00000 0.00000 -0.00686 -0.00686 2.03823 D41 2.17475 0.00001 0.00000 -0.00615 -0.00615 2.16860 D42 -2.04657 0.00001 0.00000 -0.00641 -0.00641 -2.05299 D43 -0.00072 0.00001 0.00000 -0.00649 -0.00649 -0.00721 D44 0.56526 0.00001 0.00000 0.00463 0.00463 0.56989 D45 -1.20652 0.00001 0.00000 0.00497 0.00497 -1.20155 D46 -2.97631 0.00000 0.00000 0.00519 0.00519 -2.97112 D47 -1.51650 0.00001 0.00000 0.00482 0.00482 -1.51168 D48 2.99490 0.00000 0.00000 0.00516 0.00516 3.00006 D49 1.22512 -0.00001 0.00000 0.00538 0.00538 1.23050 D50 2.74484 0.00000 0.00000 0.00460 0.00460 2.74944 D51 0.97305 0.00000 0.00000 0.00494 0.00494 0.97799 D52 -0.79673 -0.00001 0.00000 0.00516 0.00516 -0.79157 D53 -0.98429 0.00001 0.00000 0.00623 0.00623 -0.97806 D54 0.94717 0.00000 0.00000 0.00542 0.00542 0.95259 D55 3.05091 0.00000 0.00000 0.00588 0.00588 3.05679 D56 1.13054 0.00002 0.00000 0.00583 0.00583 1.13637 D57 3.06200 0.00001 0.00000 0.00502 0.00502 3.06702 D58 -1.11744 0.00001 0.00000 0.00548 0.00548 -1.11196 D59 -3.09951 0.00001 0.00000 0.00625 0.00625 -3.09326 D60 -1.16805 0.00001 0.00000 0.00544 0.00544 -1.16261 D61 0.93569 0.00001 0.00000 0.00590 0.00590 0.94159 D62 0.00313 -0.00003 0.00000 -0.00710 -0.00710 -0.00397 D63 1.76219 0.00001 0.00000 -0.00354 -0.00354 1.75865 D64 -1.79362 0.00000 0.00000 -0.00616 -0.00616 -1.79978 D65 -1.75898 -0.00003 0.00000 -0.00443 -0.00444 -1.76341 D66 0.00008 0.00001 0.00000 -0.00087 -0.00087 -0.00079 D67 2.72746 0.00000 0.00000 -0.00350 -0.00350 2.72396 D68 1.79824 -0.00002 0.00000 -0.00602 -0.00602 1.79221 D69 -2.72589 0.00002 0.00000 -0.00246 -0.00246 -2.72835 D70 0.00148 0.00001 0.00000 -0.00509 -0.00509 -0.00360 D71 -1.83565 -0.00001 0.00000 0.00175 0.00176 -1.83389 D72 1.29523 0.00000 0.00000 0.00223 0.00224 1.29747 D73 0.08769 -0.00001 0.00000 0.00069 0.00069 0.08838 D74 -3.06462 0.00000 0.00000 0.00117 0.00117 -3.06345 D75 2.84539 -0.00001 0.00000 0.00204 0.00204 2.84743 D76 -0.30692 -0.00001 0.00000 0.00252 0.00252 -0.30439 D77 1.83409 0.00000 0.00000 0.00204 0.00204 1.83612 D78 -1.29701 0.00001 0.00000 0.00255 0.00254 -1.29447 D79 -0.08779 -0.00001 0.00000 0.00071 0.00072 -0.08708 D80 3.06430 0.00000 0.00000 0.00122 0.00122 3.06552 D81 -2.84674 0.00000 0.00000 0.00312 0.00312 -2.84362 D82 0.30535 0.00001 0.00000 0.00363 0.00363 0.30898 D83 0.14702 0.00000 0.00000 -0.00036 -0.00036 0.14666 D84 -3.00392 -0.00001 0.00000 -0.00081 -0.00081 -3.00473 D85 -0.14697 0.00001 0.00000 -0.00015 -0.00014 -0.14712 D86 3.00416 0.00000 0.00000 -0.00058 -0.00058 3.00358 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.019211 0.001800 NO RMS Displacement 0.004644 0.001200 NO Predicted change in Energy=-8.049033D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.399118 -1.719517 -2.663982 2 6 0 -4.343736 -0.324776 -2.696633 3 6 0 -4.772952 0.328754 -3.822691 4 6 0 -5.933178 -0.224213 -4.630367 5 6 0 -5.999565 -1.782316 -4.588698 6 6 0 -4.883422 -2.388583 -3.757890 7 6 0 -3.284756 -1.810119 -5.204649 8 6 0 -3.227015 -0.441638 -5.233458 9 6 0 -2.082483 -0.010468 -4.398321 10 8 0 -1.573705 -1.167555 -3.810370 11 6 0 -2.178705 -2.301106 -4.351171 12 1 0 -3.862379 -2.251602 -1.903460 13 1 0 -3.765786 0.198021 -1.960239 14 1 0 -4.572106 1.378692 -3.926957 15 1 0 -6.841199 0.175641 -4.191326 16 1 0 -5.894764 0.136299 -5.649493 17 1 0 -6.933868 -2.079659 -4.124050 18 1 0 -6.001513 -2.198201 -5.587222 19 1 0 -4.766300 -3.454727 -3.813711 20 1 0 -3.730190 -2.447433 -5.932556 21 1 0 -3.615905 0.199466 -5.989917 22 8 0 -1.619765 1.068399 -4.193377 23 8 0 -1.806965 -3.405637 -4.102173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396222 0.000000 3 C 2.382807 1.370888 0.000000 4 C 2.907910 2.505148 1.517971 0.000000 5 C 2.503977 2.906218 2.558899 1.560074 0.000000 6 C 1.370706 2.382609 2.720353 2.558848 1.517754 7 C 2.775788 3.101261 2.949459 3.139910 2.783946 8 C 3.099840 2.774203 2.230177 2.781063 3.146453 9 C 3.360890 2.847419 2.772192 3.863598 4.303397 10 O 3.098681 3.102217 3.531893 4.535118 4.535632 11 C 2.848699 3.366115 3.731698 4.299709 3.863228 12 H 1.072193 2.138572 3.342279 3.979264 3.463856 13 H 2.138532 1.072203 2.121369 3.464889 3.977474 14 H 3.350213 2.113683 1.074049 2.217342 3.530936 15 H 3.447920 2.953277 2.106414 1.084961 2.167913 16 H 3.820246 3.367144 2.152372 1.081694 2.194847 17 H 2.947280 3.438884 3.249743 2.168045 1.085004 18 H 3.367809 3.822754 3.317895 2.194737 1.081672 19 H 2.113682 3.350077 3.783497 3.530545 2.217770 20 H 3.414806 3.918329 3.639518 3.389920 2.720000 21 H 3.918898 3.413251 2.460150 2.719859 3.401869 22 O 4.223308 3.406053 3.259919 4.524085 5.240755 23 O 3.410375 4.231129 4.777119 5.236992 4.522143 6 7 8 9 10 6 C 0.000000 7 C 2.232368 0.000000 8 C 2.951539 1.370001 0.000000 9 C 3.729724 2.309625 1.480985 0.000000 10 O 3.528156 2.298825 2.299037 1.394055 0.000000 11 C 2.770402 1.480824 2.309763 2.293142 1.394069 12 H 2.121368 3.380297 3.842987 3.796715 3.170093 13 H 3.342332 3.845805 3.378373 2.970054 3.176948 14 H 3.783895 3.668553 2.613392 2.889667 3.935400 15 H 3.255150 4.197421 3.811745 4.766850 5.449384 16 H 3.313005 3.286117 2.761156 4.015030 4.873803 17 H 2.105668 3.815281 4.201745 5.281356 5.446253 18 H 2.152401 2.770873 3.302802 4.643109 4.881077 19 H 1.074009 2.614271 3.669303 4.405401 3.927318 20 H 2.462231 1.065096 2.182919 3.317772 3.285146 21 H 3.645071 2.182828 1.065120 2.220053 3.284776 22 O 4.774080 3.475735 2.438286 1.191665 2.268988 23 O 3.258453 2.438237 3.475865 3.419179 2.269046 11 12 13 14 15 11 C 0.000000 12 H 2.971279 0.000000 13 H 3.805394 2.452185 0.000000 14 H 4.410129 4.216313 2.431485 0.000000 15 H 5.281919 4.472047 3.799528 2.581860 0.000000 16 H 4.629868 4.885225 4.259924 2.502018 1.738832 17 H 4.765732 3.794026 4.461687 4.192488 2.258206 18 H 4.018989 4.260147 4.888289 4.194502 2.879014 19 H 2.883635 2.431798 4.216510 4.838644 4.198496 20 H 2.220201 4.036018 4.772735 4.401190 4.426146 21 H 3.317211 4.771543 4.032465 2.561385 3.692969 22 O 3.419192 4.614700 3.217122 2.980534 5.297206 23 O 1.191713 3.223486 4.627226 5.528699 6.178755 16 17 18 19 20 16 H 0.000000 17 H 2.883953 0.000000 18 H 2.337768 1.739026 0.000000 19 H 4.187958 2.585628 2.499990 0.000000 20 H 3.382480 3.697230 2.310905 2.564696 0.000000 21 H 2.305011 4.436750 3.406185 4.405951 2.649986 22 O 4.611367 6.176955 5.640319 5.522997 4.454179 23 O 5.625799 5.295643 4.610587 2.973766 2.822632 21 22 23 21 H 0.000000 22 O 2.822619 0.000000 23 O 4.453382 4.478880 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.816237 -0.693814 1.435675 2 6 0 -0.818806 0.702400 1.432188 3 6 0 -1.255438 1.360946 0.311918 4 6 0 -2.377280 0.777268 -0.527741 5 6 0 -2.379013 -0.782779 -0.518736 6 6 0 -1.253020 -1.359394 0.319853 7 6 0 0.344853 -0.684865 -1.085592 8 6 0 0.345674 0.685136 -1.085726 9 6 0 1.456467 1.145923 -0.221358 10 8 0 2.003020 -0.001072 0.352291 11 6 0 1.455538 -1.147219 -0.222199 12 1 0 -0.270942 -1.218933 2.194953 13 1 0 -0.276141 1.233240 2.189382 14 1 0 -1.096999 2.420274 0.232533 15 1 0 -3.308742 1.129776 -0.097326 16 1 0 -2.336336 1.160306 -1.538517 17 1 0 -3.307952 -1.128340 -0.077270 18 1 0 -2.346204 -1.177404 -1.525318 19 1 0 -1.090362 -2.418349 0.244672 20 1 0 -0.060781 -1.324768 -1.834200 21 1 0 -0.056564 1.325214 -1.836050 22 8 0 1.869932 2.238561 0.013703 23 8 0 1.868873 -2.240318 0.011188 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2368483 0.8946403 0.6724354 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6460668392 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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. NBasis= 137 RedAO= T EigKep= 2.91D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\new\Files\endo_opt+freq_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001157 0.000020 0.000024 Ang= 0.13 deg. Keep R1 ints in memory in canonical form, NReq=46075041. 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) = -605.610366623 A.U. after 11 cycles NFock= 11 Conv=0.57D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000085145 -0.000022539 -0.000025723 2 6 -0.000055551 0.000002945 -0.000102611 3 6 -0.000088187 0.000022327 0.000035632 4 6 0.000043163 0.000020614 0.000073283 5 6 0.000054546 -0.000030616 0.000022684 6 6 0.000044769 0.000010263 0.000011736 7 6 0.000050684 -0.000117049 0.000078076 8 6 0.000160273 0.000059798 -0.000003577 9 6 0.000061146 0.000163484 0.000113988 10 8 -0.000275462 0.000051068 -0.000242497 11 6 0.000034137 -0.000212302 0.000039839 12 1 0.000018268 -0.000003005 -0.000027972 13 1 0.000000741 0.000017404 -0.000033783 14 1 0.000034435 -0.000013960 -0.000020293 15 1 0.000019379 0.000028570 0.000028691 16 1 0.000018857 0.000031419 0.000027492 17 1 0.000012984 -0.000020261 -0.000016463 18 1 0.000039385 -0.000025852 0.000012675 19 1 -0.000032351 -0.000007299 0.000002020 20 1 0.000042853 -0.000017651 0.000019588 21 1 -0.000033895 0.000030698 0.000078982 22 8 -0.000002171 0.000166823 -0.000059107 23 8 -0.000062859 -0.000134879 -0.000012659 ------------------------------------------------------------------- Cartesian Forces: Max 0.000275462 RMS 0.000076465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000282209 RMS 0.000055967 Search for a saddle point. Step number 25 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.05130 0.00087 0.00563 0.01168 0.01361 Eigenvalues --- 0.01603 0.01767 0.02009 0.02105 0.02425 Eigenvalues --- 0.02927 0.03001 0.03605 0.03684 0.04363 Eigenvalues --- 0.04858 0.05146 0.05475 0.05631 0.05791 Eigenvalues --- 0.06709 0.07251 0.07369 0.07577 0.07959 Eigenvalues --- 0.08407 0.08432 0.09780 0.10151 0.10994 Eigenvalues --- 0.11147 0.12380 0.13025 0.14306 0.15459 Eigenvalues --- 0.15672 0.20192 0.22467 0.24314 0.24653 Eigenvalues --- 0.24932 0.25550 0.25810 0.28361 0.28979 Eigenvalues --- 0.32505 0.35512 0.35526 0.35775 0.35781 Eigenvalues --- 0.35808 0.35814 0.36024 0.36034 0.37108 Eigenvalues --- 0.37117 0.38769 0.39250 0.42988 0.44896 Eigenvalues --- 0.47328 1.10358 1.105001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R15 D67 D69 R1 1 0.57083 0.56679 0.15085 -0.14436 0.14173 D82 D14 D11 D8 D17 1 -0.13403 -0.13173 -0.12769 0.12048 0.11863 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.17738 0.14173 0.00001 -0.05130 2 R2 0.14166 -0.08645 0.00003 0.00087 3 R3 0.00020 0.00117 0.00001 0.00563 4 R4 0.13452 -0.08733 0.00000 0.01168 5 R5 0.00020 0.00185 -0.00002 0.01361 6 R6 -0.03368 0.00407 0.00001 0.01603 7 R7 -0.66850 0.57083 -0.00001 0.01767 8 R8 -0.00095 -0.00068 -0.00004 0.02009 9 R9 0.00313 0.00869 0.00000 0.02105 10 R10 0.00056 -0.00151 0.00003 0.02425 11 R11 -0.00039 0.00172 -0.00005 0.02927 12 R12 -0.02454 -0.00153 0.00002 0.03001 13 R13 0.00057 0.00165 0.00001 0.03605 14 R14 -0.00039 0.00029 0.00003 0.03684 15 R15 -0.54103 0.56679 -0.00002 0.04363 16 R16 -0.00096 -0.00061 0.00000 0.04858 17 R17 0.14803 -0.11268 -0.00001 0.05146 18 R18 -0.03437 0.00121 0.00000 0.05475 19 R19 -0.00277 -0.00556 0.00002 0.05631 20 R20 -0.03110 0.00868 -0.00003 0.05791 21 R21 -0.00277 -0.00553 -0.00005 0.06709 22 R22 0.00522 -0.00351 -0.00003 0.07251 23 R23 0.00038 -0.00190 -0.00003 0.07369 24 R24 0.00360 0.00126 0.00002 0.07577 25 R25 0.00039 -0.00213 0.00001 0.07959 26 A1 0.03419 0.01426 0.00005 0.08407 27 A2 -0.01021 -0.01973 0.00006 0.08432 28 A3 -0.02828 0.00418 -0.00006 0.09780 29 A4 0.02703 0.00868 0.00004 0.10151 30 A5 -0.00791 -0.01436 0.00005 0.10994 31 A6 -0.02319 0.00524 0.00002 0.11147 32 A7 -0.02460 0.03467 0.00000 0.12380 33 A8 -0.03017 -0.04524 -0.00005 0.13025 34 A9 0.02561 0.00555 0.00001 0.14306 35 A10 0.00367 -0.05594 0.00002 0.15459 36 A11 0.01926 0.00490 0.00004 0.15672 37 A12 -0.02466 -0.01101 0.00004 0.20192 38 A13 0.01644 0.01830 0.00024 0.22467 39 A14 0.00492 -0.01047 -0.00024 0.24314 40 A15 -0.01833 0.01027 0.00003 0.24653 41 A16 -0.00288 -0.01359 0.00002 0.24932 42 A17 0.00129 0.00192 0.00040 0.25550 43 A18 -0.00198 -0.00898 -0.00018 0.25810 44 A19 0.02655 0.01945 -0.00003 0.28361 45 A20 -0.00681 -0.00861 -0.00005 0.28979 46 A21 -0.00060 -0.00176 -0.00007 0.32505 47 A22 0.00497 -0.00740 -0.00001 0.35512 48 A23 -0.02452 0.00317 0.00000 0.35526 49 A24 -0.00047 -0.00678 -0.00001 0.35775 50 A25 -0.03921 0.02882 -0.00003 0.35781 51 A26 -0.08571 -0.03884 0.00000 0.35808 52 A27 0.03402 0.00673 0.00002 0.35814 53 A28 -0.04140 -0.04492 -0.00001 0.36024 54 A29 0.02505 0.00612 -0.00001 0.36034 55 A30 0.07851 -0.02021 0.00000 0.37108 56 A31 0.09128 -0.02411 -0.00002 0.37117 57 A32 -0.03884 -0.07001 0.00020 0.38769 58 A33 -0.09597 -0.04666 -0.00003 0.39250 59 A34 -0.01766 0.02239 -0.00020 0.42988 60 A35 0.03215 0.02178 -0.00004 0.44896 61 A36 0.00548 0.01352 0.00018 0.47328 62 A37 -0.01349 -0.00617 -0.00002 1.10358 63 A38 0.00353 -0.06904 0.00017 1.10500 64 A39 -0.03020 -0.05523 0.000001000.00000 65 A40 -0.02906 0.01416 0.000001000.00000 66 A41 0.01435 0.02095 0.000001000.00000 67 A42 0.03463 0.01935 0.000001000.00000 68 A43 0.02578 -0.00971 0.000001000.00000 69 A44 -0.02588 0.00256 0.000001000.00000 70 A45 0.00013 0.00735 0.000001000.00000 71 A46 -0.00259 -0.00706 0.000001000.00000 72 A47 0.02079 -0.01220 0.000001000.00000 73 A48 -0.02337 0.00564 0.000001000.00000 74 A49 0.00260 0.00656 0.000001000.00000 75 D1 0.00378 0.00723 0.000001000.00000 76 D2 0.02519 0.00838 0.000001000.00000 77 D3 -0.01948 0.00211 0.000001000.00000 78 D4 0.00194 0.00326 0.000001000.00000 79 D5 0.04449 0.11185 0.000001000.00000 80 D6 -0.06588 0.04193 0.000001000.00000 81 D7 -0.01591 -0.00373 0.000001000.00000 82 D8 0.06516 0.12048 0.000001000.00000 83 D9 -0.04520 0.05056 0.000001000.00000 84 D10 0.00476 0.00489 0.000001000.00000 85 D11 -0.04423 -0.12769 0.000001000.00000 86 D12 -0.02433 -0.04214 0.000001000.00000 87 D13 0.01590 -0.00307 0.000001000.00000 88 D14 -0.06346 -0.13173 0.000001000.00000 89 D15 -0.04356 -0.04617 0.000001000.00000 90 D16 -0.00334 -0.00710 0.000001000.00000 91 D17 0.04629 0.11863 0.000001000.00000 92 D18 0.05545 0.10581 0.000001000.00000 93 D19 0.04636 0.09456 0.000001000.00000 94 D20 0.00856 0.03814 0.000001000.00000 95 D21 0.01773 0.02532 0.000001000.00000 96 D22 0.00863 0.01406 0.000001000.00000 97 D23 -0.01413 -0.00280 0.000001000.00000 98 D24 -0.00497 -0.01562 0.000001000.00000 99 D25 -0.01406 -0.02687 0.000001000.00000 100 D26 -0.01077 0.01261 0.000001000.00000 101 D27 0.02174 0.02420 0.000001000.00000 102 D28 -0.01058 0.01170 0.000001000.00000 103 D29 0.01857 -0.00407 0.000001000.00000 104 D30 0.05108 0.00753 0.000001000.00000 105 D31 0.01876 -0.00497 0.000001000.00000 106 D32 0.00192 0.00395 0.000001000.00000 107 D33 0.03443 0.01554 0.000001000.00000 108 D34 0.00211 0.00304 0.000001000.00000 109 D35 -0.00362 -0.01005 0.000001000.00000 110 D36 0.01421 -0.01303 0.000001000.00000 111 D37 0.00916 -0.02754 0.000001000.00000 112 D38 -0.01782 0.00068 0.000001000.00000 113 D39 0.00001 -0.00230 0.000001000.00000 114 D40 -0.00505 -0.01681 0.000001000.00000 115 D41 -0.01441 0.01877 0.000001000.00000 116 D42 0.00342 0.01578 0.000001000.00000 117 D43 -0.00163 0.00127 0.000001000.00000 118 D44 -0.04593 -0.10121 0.000001000.00000 119 D45 0.08690 -0.03393 0.000001000.00000 120 D46 0.01553 0.01150 0.000001000.00000 121 D47 -0.05612 -0.09713 0.000001000.00000 122 D48 0.07671 -0.02985 0.000001000.00000 123 D49 0.00533 0.01557 0.000001000.00000 124 D50 -0.04566 -0.08654 0.000001000.00000 125 D51 0.08718 -0.01926 0.000001000.00000 126 D52 0.01580 0.02616 0.000001000.00000 127 D53 0.03214 -0.01327 0.000001000.00000 128 D54 0.01727 -0.01993 0.000001000.00000 129 D55 0.01378 -0.01233 0.000001000.00000 130 D56 -0.03048 0.00068 0.000001000.00000 131 D57 -0.04534 -0.00598 0.000001000.00000 132 D58 -0.04883 0.00162 0.000001000.00000 133 D59 -0.00110 -0.00526 0.000001000.00000 134 D60 -0.01596 -0.01192 0.000001000.00000 135 D61 -0.01945 -0.00432 0.000001000.00000 136 D62 -0.00248 0.00236 0.000001000.00000 137 D63 -0.01511 -0.07202 0.000001000.00000 138 D64 0.04242 0.07149 0.000001000.00000 139 D65 0.01184 0.08172 0.000001000.00000 140 D66 -0.00079 0.00734 0.000001000.00000 141 D67 0.05674 0.15085 0.000001000.00000 142 D68 -0.03865 -0.06998 0.000001000.00000 143 D69 -0.05127 -0.14436 0.000001000.00000 144 D70 0.00625 -0.00085 0.000001000.00000 145 D71 -0.06926 0.01528 0.000001000.00000 146 D72 -0.06780 0.01520 0.000001000.00000 147 D73 0.01034 -0.03247 0.000001000.00000 148 D74 0.01180 -0.03255 0.000001000.00000 149 D75 0.06499 0.10982 0.000001000.00000 150 D76 0.06645 0.10974 0.000001000.00000 151 D77 -0.02818 -0.00966 0.000001000.00000 152 D78 -0.03141 -0.03075 0.000001000.00000 153 D79 -0.00911 0.02018 0.000001000.00000 154 D80 -0.01234 -0.00091 0.000001000.00000 155 D81 -0.05787 -0.11294 0.000001000.00000 156 D82 -0.06110 -0.13403 0.000001000.00000 157 D83 0.01720 -0.04365 0.000001000.00000 158 D84 0.01985 -0.02490 0.000001000.00000 159 D85 -0.01723 0.04819 0.000001000.00000 160 D86 -0.01832 0.04826 0.000001000.00000 RFO step: Lambda0=4.179599510D-09 Lambda=-2.93220697D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00295466 RMS(Int)= 0.00000388 Iteration 2 RMS(Cart)= 0.00000536 RMS(Int)= 0.00000106 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63848 0.00005 0.00000 -0.00007 -0.00007 2.63840 R2 2.59026 -0.00007 0.00000 0.00004 0.00004 2.59030 R3 2.02615 -0.00001 0.00000 -0.00002 -0.00002 2.02613 R4 2.59060 -0.00010 0.00000 -0.00027 -0.00027 2.59033 R5 2.02617 -0.00001 0.00000 -0.00003 -0.00003 2.02614 R6 2.86855 -0.00014 0.00000 -0.00047 -0.00047 2.86808 R7 4.21442 -0.00001 0.00000 0.00117 0.00116 4.21559 R8 2.02966 -0.00001 0.00000 -0.00004 -0.00004 2.02962 R9 2.94811 0.00007 0.00000 0.00021 0.00021 2.94832 R10 2.05028 0.00001 0.00000 0.00002 0.00002 2.05030 R11 2.04411 -0.00001 0.00000 -0.00005 -0.00005 2.04406 R12 2.86814 -0.00009 0.00000 -0.00018 -0.00018 2.86796 R13 2.05036 -0.00001 0.00000 -0.00004 -0.00004 2.05032 R14 2.04406 0.00000 0.00000 0.00001 0.00001 2.04407 R15 4.21856 -0.00003 0.00000 -0.00226 -0.00226 4.21631 R16 2.02958 0.00000 0.00000 0.00002 0.00002 2.02961 R17 2.58893 0.00023 0.00000 0.00038 0.00038 2.58930 R18 2.79835 -0.00012 0.00000 -0.00012 -0.00012 2.79823 R19 2.01274 -0.00002 0.00000 -0.00003 -0.00003 2.01271 R20 2.79866 -0.00008 0.00000 -0.00044 -0.00044 2.79821 R21 2.01278 -0.00003 0.00000 -0.00008 -0.00008 2.01271 R22 2.63438 0.00004 0.00000 0.00024 0.00024 2.63462 R23 2.25192 0.00014 0.00000 0.00012 0.00012 2.25204 R24 2.63441 0.00009 0.00000 -0.00001 -0.00001 2.63440 R25 2.25201 0.00010 0.00000 0.00007 0.00007 2.25208 A1 2.07482 0.00000 0.00000 0.00008 0.00008 2.07490 A2 2.08571 0.00001 0.00000 0.00000 0.00000 2.08572 A3 2.09522 -0.00002 0.00000 -0.00031 -0.00031 2.09491 A4 2.07488 0.00004 0.00000 0.00005 0.00005 2.07493 A5 2.08564 0.00001 0.00000 0.00003 0.00003 2.08567 A6 2.09494 -0.00005 0.00000 -0.00007 -0.00007 2.09487 A7 2.09751 -0.00003 0.00000 -0.00062 -0.00062 2.09689 A8 1.70913 -0.00001 0.00000 0.00015 0.00015 1.70928 A9 2.07969 0.00003 0.00000 0.00019 0.00019 2.07987 A10 1.63825 0.00002 0.00000 0.00024 0.00023 1.63849 A11 2.03463 0.00001 0.00000 0.00048 0.00048 2.03511 A12 1.71798 -0.00002 0.00000 -0.00052 -0.00052 1.71746 A13 1.96290 0.00002 0.00000 0.00007 0.00007 1.96297 A14 1.86514 -0.00002 0.00000 -0.00032 -0.00031 1.86483 A15 1.93130 -0.00004 0.00000 -0.00017 -0.00016 1.93114 A16 1.89827 0.00002 0.00000 0.00027 0.00027 1.89854 A17 1.93857 0.00002 0.00000 0.00001 0.00001 1.93858 A18 1.86309 0.00001 0.00000 0.00014 0.00014 1.86323 A19 1.96305 0.00001 0.00000 0.00000 0.00000 1.96305 A20 1.89841 0.00000 0.00000 0.00005 0.00006 1.89846 A21 1.93844 0.00003 0.00000 0.00021 0.00021 1.93865 A22 1.86436 -0.00001 0.00000 0.00022 0.00022 1.86458 A23 1.93163 -0.00003 0.00000 -0.00039 -0.00038 1.93125 A24 1.86336 0.00000 0.00000 -0.00009 -0.00009 1.86327 A25 2.09637 -0.00003 0.00000 0.00033 0.00033 2.09669 A26 1.70894 0.00001 0.00000 -0.00002 -0.00002 1.70891 A27 2.08001 0.00003 0.00000 0.00000 0.00000 2.08002 A28 1.63922 0.00001 0.00000 -0.00019 -0.00019 1.63903 A29 2.03562 0.00000 0.00000 -0.00029 -0.00028 2.03534 A30 1.71676 -0.00001 0.00000 0.00009 0.00009 1.71686 A31 1.87827 -0.00002 0.00000 -0.00007 -0.00008 1.87819 A32 1.64632 -0.00004 0.00000 0.00113 0.00113 1.64745 A33 1.55916 0.00002 0.00000 -0.00064 -0.00064 1.55852 A34 1.88792 0.00007 0.00000 0.00010 0.00010 1.88802 A35 2.21549 0.00000 0.00000 0.00005 0.00005 2.21554 A36 2.10350 -0.00006 0.00000 -0.00027 -0.00027 2.10323 A37 1.87815 -0.00002 0.00000 0.00010 0.00010 1.87825 A38 1.64930 -0.00003 0.00000 -0.00174 -0.00174 1.64756 A39 1.55904 -0.00001 0.00000 0.00025 0.00025 1.55930 A40 1.88760 0.00007 0.00000 0.00038 0.00038 1.88798 A41 2.21528 0.00000 0.00000 0.00016 0.00015 2.21544 A42 2.10299 -0.00006 0.00000 -0.00004 -0.00004 2.10295 A43 1.85275 -0.00021 0.00000 -0.00071 -0.00071 1.85204 A44 2.29247 -0.00001 0.00000 0.00012 0.00013 2.29260 A45 2.13791 0.00022 0.00000 0.00059 0.00059 2.13850 A46 1.93147 0.00028 0.00000 0.00085 0.00085 1.93232 A47 1.85264 -0.00021 0.00000 -0.00057 -0.00057 1.85207 A48 2.29258 -0.00001 0.00000 -0.00012 -0.00012 2.29245 A49 2.13792 0.00022 0.00000 0.00069 0.00069 2.13861 D1 -0.00235 0.00001 0.00000 0.00171 0.00171 -0.00064 D2 -2.89329 0.00001 0.00000 0.00165 0.00165 -2.89164 D3 2.88999 0.00000 0.00000 0.00064 0.00064 2.89063 D4 -0.00094 0.00000 0.00000 0.00058 0.00058 -0.00037 D5 -0.60049 0.00001 0.00000 0.00008 0.00008 -0.60041 D6 1.13144 0.00001 0.00000 -0.00008 -0.00008 1.13136 D7 2.95059 0.00001 0.00000 0.00002 0.00002 2.95061 D8 2.79174 0.00001 0.00000 0.00111 0.00111 2.79285 D9 -1.75952 0.00002 0.00000 0.00095 0.00095 -1.75857 D10 0.05963 0.00002 0.00000 0.00105 0.00105 0.06068 D11 0.60036 -0.00001 0.00000 0.00029 0.00029 0.60065 D12 -1.13081 -0.00002 0.00000 0.00007 0.00007 -1.13074 D13 -2.95142 0.00000 0.00000 0.00053 0.00053 -2.95089 D14 -2.79325 0.00000 0.00000 0.00037 0.00036 -2.79289 D15 1.75876 -0.00001 0.00000 0.00014 0.00014 1.75890 D16 -0.06185 0.00001 0.00000 0.00061 0.00061 -0.06124 D17 -0.56001 0.00000 0.00000 -0.00409 -0.00409 -0.56410 D18 1.52181 0.00002 0.00000 -0.00393 -0.00393 1.51789 D19 -2.73936 -0.00001 0.00000 -0.00402 -0.00402 -2.74338 D20 1.21130 0.00000 0.00000 -0.00389 -0.00389 1.20741 D21 -2.99007 0.00001 0.00000 -0.00372 -0.00372 -2.99379 D22 -0.96805 -0.00001 0.00000 -0.00382 -0.00382 -0.97187 D23 2.98156 -0.00001 0.00000 -0.00427 -0.00427 2.97729 D24 -1.21981 0.00000 0.00000 -0.00410 -0.00410 -1.22391 D25 0.80221 -0.00002 0.00000 -0.00420 -0.00420 0.79801 D26 0.98492 -0.00001 0.00000 -0.00356 -0.00355 0.98136 D27 -0.94647 -0.00007 0.00000 -0.00334 -0.00334 -0.94981 D28 -3.05024 -0.00001 0.00000 -0.00326 -0.00327 -3.05351 D29 -1.13052 0.00002 0.00000 -0.00300 -0.00299 -1.13351 D30 -3.06190 -0.00004 0.00000 -0.00278 -0.00278 -3.06468 D31 1.11751 0.00002 0.00000 -0.00270 -0.00270 1.11481 D32 3.10014 0.00001 0.00000 -0.00345 -0.00345 3.09668 D33 1.16875 -0.00005 0.00000 -0.00324 -0.00324 1.16552 D34 -0.93502 0.00001 0.00000 -0.00316 -0.00316 -0.93818 D35 -0.00676 0.00001 0.00000 0.00542 0.00542 -0.00134 D36 2.05484 0.00001 0.00000 0.00573 0.00573 2.06057 D37 -2.18257 0.00002 0.00000 0.00577 0.00577 -2.17680 D38 -2.06915 0.00002 0.00000 0.00559 0.00560 -2.06356 D39 -0.00755 0.00001 0.00000 0.00590 0.00590 -0.00165 D40 2.03823 0.00003 0.00000 0.00594 0.00594 2.04417 D41 2.16860 -0.00001 0.00000 0.00526 0.00526 2.17385 D42 -2.05299 -0.00002 0.00000 0.00556 0.00556 -2.04742 D43 -0.00721 0.00000 0.00000 0.00560 0.00560 -0.00161 D44 0.56989 -0.00002 0.00000 -0.00392 -0.00392 0.56597 D45 -1.20155 -0.00003 0.00000 -0.00385 -0.00384 -1.20540 D46 -2.97112 -0.00002 0.00000 -0.00380 -0.00380 -2.97492 D47 -1.51168 -0.00002 0.00000 -0.00413 -0.00413 -1.51581 D48 3.00006 -0.00002 0.00000 -0.00405 -0.00405 2.99601 D49 1.23050 -0.00002 0.00000 -0.00401 -0.00401 1.22649 D50 2.74944 0.00000 0.00000 -0.00394 -0.00394 2.74550 D51 0.97799 0.00000 0.00000 -0.00387 -0.00387 0.97413 D52 -0.79157 0.00001 0.00000 -0.00383 -0.00383 -0.79540 D53 -0.97806 0.00002 0.00000 -0.00335 -0.00335 -0.98141 D54 0.95259 0.00007 0.00000 -0.00285 -0.00285 0.94974 D55 3.05679 0.00001 0.00000 -0.00313 -0.00313 3.05366 D56 1.13637 -0.00002 0.00000 -0.00306 -0.00306 1.13331 D57 3.06702 0.00004 0.00000 -0.00256 -0.00256 3.06446 D58 -1.11196 -0.00002 0.00000 -0.00284 -0.00284 -1.11480 D59 -3.09326 -0.00002 0.00000 -0.00337 -0.00337 -3.09664 D60 -1.16261 0.00004 0.00000 -0.00287 -0.00287 -1.16548 D61 0.94159 -0.00002 0.00000 -0.00316 -0.00316 0.93844 D62 -0.00397 -0.00001 0.00000 0.00393 0.00393 -0.00004 D63 1.75865 -0.00002 0.00000 0.00216 0.00216 1.76082 D64 -1.79978 0.00001 0.00000 0.00343 0.00343 -1.79635 D65 -1.76341 0.00002 0.00000 0.00266 0.00266 -1.76076 D66 -0.00079 0.00001 0.00000 0.00089 0.00089 0.00010 D67 2.72396 0.00004 0.00000 0.00216 0.00216 2.72612 D68 1.79221 0.00000 0.00000 0.00303 0.00303 1.79524 D69 -2.72835 -0.00001 0.00000 0.00126 0.00126 -2.72709 D70 -0.00360 0.00002 0.00000 0.00253 0.00253 -0.00108 D71 -1.83389 -0.00001 0.00000 -0.00131 -0.00131 -1.83520 D72 1.29747 -0.00001 0.00000 -0.00186 -0.00186 1.29562 D73 0.08838 -0.00003 0.00000 -0.00095 -0.00095 0.08743 D74 -3.06345 -0.00003 0.00000 -0.00149 -0.00149 -3.06494 D75 2.84743 0.00000 0.00000 -0.00121 -0.00120 2.84623 D76 -0.30439 0.00000 0.00000 -0.00175 -0.00175 -0.30615 D77 1.83612 0.00000 0.00000 -0.00098 -0.00098 1.83514 D78 -1.29447 -0.00001 0.00000 -0.00130 -0.00130 -1.29577 D79 -0.08708 0.00001 0.00000 -0.00051 -0.00051 -0.08758 D80 3.06552 0.00001 0.00000 -0.00083 -0.00083 3.06469 D81 -2.84362 -0.00003 0.00000 -0.00172 -0.00172 -2.84534 D82 0.30898 -0.00004 0.00000 -0.00204 -0.00204 0.30694 D83 0.14666 -0.00001 0.00000 -0.00003 -0.00003 0.14663 D84 -3.00473 0.00000 0.00000 0.00025 0.00025 -3.00448 D85 -0.14712 0.00001 0.00000 0.00055 0.00055 -0.14657 D86 3.00358 0.00002 0.00000 0.00104 0.00104 3.00463 Item Value Threshold Converged? Maximum Force 0.000282 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.012005 0.001800 NO RMS Displacement 0.002955 0.001200 NO Predicted change in Energy=-1.463990D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.400064 -1.720493 -2.664347 2 6 0 -4.342794 -0.325856 -2.696513 3 6 0 -4.771862 0.328674 -3.821872 4 6 0 -5.933563 -0.222764 -4.628001 5 6 0 -5.998548 -1.781153 -4.590981 6 6 0 -4.884164 -2.388683 -3.758909 7 6 0 -3.284248 -1.812100 -5.203192 8 6 0 -3.227807 -0.443425 -5.234739 9 6 0 -2.083710 -0.009044 -4.401087 10 8 0 -1.574340 -1.164747 -3.810630 11 6 0 -2.178292 -2.300402 -4.348165 12 1 0 -3.863991 -2.253570 -1.904061 13 1 0 -3.763662 0.195897 -1.960332 14 1 0 -4.569296 1.378250 -3.926243 15 1 0 -6.840576 0.175240 -4.185181 16 1 0 -5.898008 0.140926 -5.646076 17 1 0 -6.933937 -2.080787 -4.130052 18 1 0 -5.997013 -2.194395 -5.590607 19 1 0 -4.768392 -3.454979 -3.814862 20 1 0 -3.728360 -2.451363 -5.930171 21 1 0 -3.618424 0.195966 -5.991700 22 8 0 -1.621693 1.070767 -4.199167 23 8 0 -1.806633 -3.404238 -4.095820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396183 0.000000 3 C 2.382685 1.370745 0.000000 4 C 2.907018 2.504361 1.517721 0.000000 5 C 2.504147 2.906617 2.558839 1.560183 0.000000 6 C 1.370728 2.382650 2.720405 2.558860 1.517658 7 C 2.774738 3.100464 2.950246 3.142563 2.782658 8 C 3.100324 2.774817 2.230793 2.781715 3.143397 9 C 3.363156 2.847701 2.770506 3.862452 4.301440 10 O 3.099603 3.099892 3.529105 4.534122 4.534592 11 C 2.847422 3.363310 3.730366 4.300808 3.863022 12 H 1.072184 2.138531 3.342187 3.978335 3.463965 13 H 2.138503 1.072186 2.121186 3.464132 3.977909 14 H 3.350109 2.113650 1.074028 2.217417 3.530789 15 H 3.444247 2.950617 2.105970 1.084974 2.168216 16 H 3.820919 3.366971 2.152016 1.081670 2.194931 17 H 2.949342 3.442214 3.251930 2.168168 1.084984 18 H 3.367169 3.821473 3.315916 2.194986 1.081676 19 H 2.113715 3.350111 3.783661 3.530727 2.217507 20 H 3.413351 3.918144 3.641761 3.394881 2.719625 21 H 3.918553 3.413981 2.460931 2.719353 3.396469 22 O 4.226837 3.407773 3.258315 4.522095 5.238686 23 O 3.407345 4.226891 4.775172 5.237991 4.522360 6 7 8 9 10 6 C 0.000000 7 C 2.231173 0.000000 8 C 2.950529 1.370201 0.000000 9 C 3.730632 2.309908 1.480750 0.000000 10 O 3.529254 2.298278 2.298336 1.394183 0.000000 11 C 2.770697 1.480759 2.309948 2.293920 1.394064 12 H 2.121195 3.378647 3.843796 3.800320 3.172229 13 H 3.342223 3.844220 3.378997 2.970105 3.173025 14 H 3.783771 3.668825 2.613476 2.885861 3.930644 15 H 3.253145 4.199206 3.812665 4.765327 5.446934 16 H 3.314845 3.292749 2.764170 4.015141 4.875218 17 H 2.105734 3.813667 4.199606 5.281125 5.446691 18 H 2.152045 2.766827 3.295609 4.637311 4.877349 19 H 1.074021 2.613272 3.668639 4.407453 3.930286 20 H 2.460527 1.065079 2.183116 3.317815 3.284455 21 H 3.642508 2.183059 1.065078 2.219781 3.284340 22 O 4.775493 3.476072 2.438194 1.191731 2.269521 23 O 3.258230 2.438139 3.476102 3.420132 2.269496 11 12 13 14 15 11 C 0.000000 12 H 2.969414 0.000000 13 H 3.800876 2.452166 0.000000 14 H 4.407652 4.216253 2.431422 0.000000 15 H 5.281312 4.467962 3.797075 2.583214 0.000000 16 H 4.634753 4.886052 4.259479 2.500854 1.738914 17 H 4.765708 3.795980 4.465604 4.194997 2.258631 18 H 4.017154 4.259566 4.886742 4.191930 2.881318 19 H 2.885494 2.431560 4.216356 4.838610 4.196376 20 H 2.219965 4.033247 4.771672 4.403275 4.430566 21 H 3.317686 4.771720 4.033983 2.562824 3.694076 22 O 3.420056 4.620241 3.219598 2.976138 5.295177 23 O 1.191748 3.218784 4.620741 5.525691 6.177478 16 17 18 19 20 16 H 0.000000 17 H 2.882271 0.000000 18 H 2.338077 1.738953 0.000000 19 H 4.190454 2.584054 2.500370 0.000000 20 H 3.392350 3.695061 2.308272 2.561921 0.000000 21 H 2.306293 4.431925 3.395936 4.403458 2.650325 22 O 4.609232 6.177136 5.633898 5.525557 4.454192 23 O 5.631237 5.295465 4.610574 2.975488 2.822384 21 22 23 21 H 0.000000 22 O 2.822302 0.000000 23 O 4.454033 4.480017 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.817161 -0.698126 1.433716 2 6 0 -0.817265 0.698057 1.433891 3 6 0 -1.253584 1.360297 0.315854 4 6 0 -2.377277 0.780412 -0.523506 5 6 0 -2.378169 -0.779770 -0.522643 6 6 0 -1.254102 -1.360108 0.315790 7 6 0 0.345265 -0.684967 -1.085761 8 6 0 0.345400 0.685234 -1.085565 9 6 0 1.455888 1.146832 -0.221640 10 8 0 2.002482 -0.000333 0.351942 11 6 0 1.455569 -1.147088 -0.221863 12 1 0 -0.272667 -1.226194 2.191508 13 1 0 -0.273110 1.225972 2.192035 14 1 0 -1.092970 2.419446 0.238766 15 1 0 -3.307551 1.130445 -0.088495 16 1 0 -2.339230 1.168742 -1.532348 17 1 0 -3.308156 -1.128184 -0.085696 18 1 0 -2.342188 -1.169332 -1.531092 19 1 0 -1.093231 -2.419163 0.238054 20 1 0 -0.059290 -1.324927 -1.834880 21 1 0 -0.058254 1.325397 -1.834995 22 8 0 1.869135 2.239747 0.012847 23 8 0 1.868290 -2.240270 0.012398 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2365859 0.8950504 0.6725436 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6909727165 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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. NBasis= 137 RedAO= T EigKep= 2.91D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\new\Files\endo_opt+freq_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000676 -0.000013 0.000077 Ang= -0.08 deg. Keep R1 ints in memory in canonical form, NReq=46075041. 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) = -605.610368124 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017404 -0.000008533 0.000013589 2 6 0.000016700 -0.000003298 0.000013133 3 6 -0.000039999 0.000008865 -0.000014982 4 6 0.000006652 -0.000004910 -0.000010951 5 6 -0.000011088 -0.000000716 0.000002292 6 6 0.000044484 0.000007725 -0.000008024 7 6 -0.000044332 0.000028342 0.000005432 8 6 0.000038567 -0.000023233 -0.000018036 9 6 0.000024142 -0.000045833 0.000006120 10 8 0.000032822 0.000034339 0.000019541 11 6 -0.000035590 -0.000010637 -0.000016760 12 1 -0.000000635 0.000001544 0.000004404 13 1 0.000004334 0.000001348 -0.000001230 14 1 0.000009128 -0.000003263 -0.000012590 15 1 -0.000000673 -0.000006519 0.000008594 16 1 -0.000012423 0.000007599 0.000000909 17 1 -0.000003632 -0.000001153 -0.000007905 18 1 0.000002996 0.000003907 -0.000001708 19 1 -0.000015867 -0.000001187 0.000011492 20 1 0.000022129 -0.000000127 -0.000013542 21 1 -0.000028421 0.000010243 0.000016447 22 8 -0.000003285 -0.000013210 0.000001401 23 8 0.000011395 0.000018706 0.000002376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045833 RMS 0.000017512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029197 RMS 0.000007790 Search for a saddle point. Step number 26 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05137 0.00030 0.00520 0.01172 0.01391 Eigenvalues --- 0.01616 0.01767 0.01888 0.02093 0.02389 Eigenvalues --- 0.02941 0.03002 0.03605 0.03700 0.04361 Eigenvalues --- 0.04857 0.05144 0.05389 0.05645 0.05810 Eigenvalues --- 0.06686 0.07236 0.07371 0.07583 0.07961 Eigenvalues --- 0.08412 0.08432 0.09743 0.10150 0.10966 Eigenvalues --- 0.11149 0.12375 0.13032 0.14303 0.15457 Eigenvalues --- 0.15671 0.20178 0.22490 0.24362 0.24652 Eigenvalues --- 0.24930 0.25665 0.25827 0.28360 0.28981 Eigenvalues --- 0.32518 0.35512 0.35527 0.35775 0.35782 Eigenvalues --- 0.35808 0.35815 0.36024 0.36035 0.37108 Eigenvalues --- 0.37117 0.38784 0.39249 0.42999 0.44892 Eigenvalues --- 0.47353 1.10358 1.105091000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R15 D67 D69 R1 1 0.56842 0.56802 0.14780 -0.14616 0.14096 D14 D82 D11 D8 D17 1 -0.13105 -0.13018 -0.12705 0.12171 0.11880 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.17742 0.14096 0.00000 -0.05137 2 R2 0.14154 -0.08622 0.00001 0.00030 3 R3 0.00020 0.00110 -0.00001 0.00520 4 R4 0.13459 -0.08838 0.00000 0.01172 5 R5 0.00020 0.00179 0.00001 0.01391 6 R6 -0.03383 0.00396 0.00000 0.01616 7 R7 -0.66835 0.56842 0.00000 0.01767 8 R8 -0.00095 -0.00077 -0.00002 0.01888 9 R9 0.00315 0.00889 0.00001 0.02093 10 R10 0.00056 -0.00154 0.00000 0.02389 11 R11 -0.00040 0.00162 0.00000 0.02941 12 R12 -0.02445 -0.00232 0.00000 0.03002 13 R13 0.00056 0.00170 0.00000 0.03605 14 R14 -0.00039 0.00020 0.00000 0.03700 15 R15 -0.54123 0.56802 0.00000 0.04361 16 R16 -0.00095 -0.00057 0.00000 0.04857 17 R17 0.14809 -0.11171 0.00000 0.05144 18 R18 -0.03435 0.00110 0.00002 0.05389 19 R19 -0.00278 -0.00548 0.00001 0.05645 20 R20 -0.03118 0.00787 -0.00001 0.05810 21 R21 -0.00278 -0.00570 0.00002 0.06686 22 R22 0.00522 -0.00278 -0.00001 0.07236 23 R23 0.00040 -0.00160 0.00001 0.07371 24 R24 0.00362 0.00097 0.00000 0.07583 25 R25 0.00040 -0.00198 0.00000 0.07961 26 A1 0.03409 0.01517 0.00000 0.08412 27 A2 -0.01016 -0.01964 0.00000 0.08432 28 A3 -0.02828 0.00374 0.00001 0.09743 29 A4 0.02714 0.00883 0.00000 0.10150 30 A5 -0.00798 -0.01424 0.00002 0.10966 31 A6 -0.02324 0.00497 0.00000 0.11149 32 A7 -0.02461 0.03450 0.00001 0.12375 33 A8 -0.03009 -0.04531 0.00001 0.13032 34 A9 0.02555 0.00549 0.00001 0.14303 35 A10 0.00357 -0.05629 0.00000 0.15457 36 A11 0.01936 0.00468 0.00000 0.15671 37 A12 -0.02470 -0.00953 0.00002 0.20178 38 A13 0.01634 0.01884 -0.00002 0.22490 39 A14 0.00498 -0.01042 0.00002 0.24362 40 A15 -0.01838 0.01004 0.00001 0.24652 41 A16 -0.00287 -0.01328 0.00002 0.24930 42 A17 0.00137 0.00111 -0.00004 0.25665 43 A18 -0.00199 -0.00880 0.00002 0.25827 44 A19 0.02666 0.01946 -0.00001 0.28360 45 A20 -0.00680 -0.00839 0.00001 0.28981 46 A21 -0.00065 -0.00201 0.00001 0.32518 47 A22 0.00489 -0.00671 0.00000 0.35512 48 A23 -0.02453 0.00236 0.00000 0.35527 49 A24 -0.00046 -0.00657 0.00000 0.35775 50 A25 -0.03920 0.02908 0.00000 0.35782 51 A26 -0.08578 -0.04045 0.00000 0.35808 52 A27 0.03407 0.00707 0.00000 0.35815 53 A28 -0.04135 -0.04595 0.00000 0.36024 54 A29 0.02499 0.00688 0.00000 0.36035 55 A30 0.07852 -0.02097 0.00000 0.37108 56 A31 0.09125 -0.02478 0.00000 0.37117 57 A32 -0.03858 -0.07145 -0.00002 0.38784 58 A33 -0.09619 -0.04721 0.00002 0.39249 59 A34 -0.01776 0.02289 0.00002 0.42999 60 A35 0.03226 0.02132 -0.00003 0.44892 61 A36 0.00550 0.01464 -0.00002 0.47353 62 A37 -0.01343 -0.00537 0.00000 1.10358 63 A38 0.00315 -0.06940 -0.00002 1.10509 64 A39 -0.03005 -0.05228 0.000001000.00000 65 A40 -0.02894 0.01447 0.000001000.00000 66 A41 0.01425 0.02058 0.000001000.00000 67 A42 0.03459 0.01762 0.000001000.00000 68 A43 0.02568 -0.01084 0.000001000.00000 69 A44 -0.02585 0.00269 0.000001000.00000 70 A45 0.00020 0.00834 0.000001000.00000 71 A46 -0.00252 -0.00539 0.000001000.00000 72 A47 0.02080 -0.01343 0.000001000.00000 73 A48 -0.02341 0.00542 0.000001000.00000 74 A49 0.00263 0.00799 0.000001000.00000 75 D1 0.00396 0.00459 0.000001000.00000 76 D2 0.02540 0.00577 0.000001000.00000 77 D3 -0.01942 0.00192 0.000001000.00000 78 D4 0.00202 0.00310 0.000001000.00000 79 D5 0.04452 0.11561 0.000001000.00000 80 D6 -0.06585 0.04353 0.000001000.00000 81 D7 -0.01590 -0.00394 0.000001000.00000 82 D8 0.06531 0.12171 0.000001000.00000 83 D9 -0.04507 0.04963 0.000001000.00000 84 D10 0.00488 0.00216 0.000001000.00000 85 D11 -0.04421 -0.12705 0.000001000.00000 86 D12 -0.02425 -0.04107 0.000001000.00000 87 D13 0.01600 -0.00369 0.000001000.00000 88 D14 -0.06347 -0.13105 0.000001000.00000 89 D15 -0.04351 -0.04507 0.000001000.00000 90 D16 -0.00326 -0.00769 0.000001000.00000 91 D17 0.04599 0.11880 0.000001000.00000 92 D18 0.05514 0.10671 0.000001000.00000 93 D19 0.04606 0.09557 0.000001000.00000 94 D20 0.00830 0.03806 0.000001000.00000 95 D21 0.01745 0.02596 0.000001000.00000 96 D22 0.00836 0.01482 0.000001000.00000 97 D23 -0.01448 -0.00145 0.000001000.00000 98 D24 -0.00533 -0.01355 0.000001000.00000 99 D25 -0.01442 -0.02469 0.000001000.00000 100 D26 -0.01092 0.01252 0.000001000.00000 101 D27 0.02155 0.02371 0.000001000.00000 102 D28 -0.01078 0.01256 0.000001000.00000 103 D29 0.01844 -0.00387 0.000001000.00000 104 D30 0.05091 0.00731 0.000001000.00000 105 D31 0.01858 -0.00383 0.000001000.00000 106 D32 0.00172 0.00419 0.000001000.00000 107 D33 0.03419 0.01537 0.000001000.00000 108 D34 0.00186 0.00423 0.000001000.00000 109 D35 -0.00303 -0.00923 0.000001000.00000 110 D36 0.01479 -0.01120 0.000001000.00000 111 D37 0.00972 -0.02547 0.000001000.00000 112 D38 -0.01726 0.00091 0.000001000.00000 113 D39 0.00056 -0.00106 0.000001000.00000 114 D40 -0.00452 -0.01533 0.000001000.00000 115 D41 -0.01388 0.01907 0.000001000.00000 116 D42 0.00393 0.01710 0.000001000.00000 117 D43 -0.00114 0.00283 0.000001000.00000 118 D44 -0.04627 -0.10416 0.000001000.00000 119 D45 0.08663 -0.03438 0.000001000.00000 120 D46 0.01523 0.01230 0.000001000.00000 121 D47 -0.05650 -0.10081 0.000001000.00000 122 D48 0.07640 -0.03102 0.000001000.00000 123 D49 0.00499 0.01565 0.000001000.00000 124 D50 -0.04600 -0.09044 0.000001000.00000 125 D51 0.08690 -0.02066 0.000001000.00000 126 D52 0.01550 0.02602 0.000001000.00000 127 D53 0.03190 -0.01289 0.000001000.00000 128 D54 0.01712 -0.01973 0.000001000.00000 129 D55 0.01356 -0.01113 0.000001000.00000 130 D56 -0.03068 0.00086 0.000001000.00000 131 D57 -0.04546 -0.00598 0.000001000.00000 132 D58 -0.04903 0.00262 0.000001000.00000 133 D59 -0.00137 -0.00461 0.000001000.00000 134 D60 -0.01615 -0.01146 0.000001000.00000 135 D61 -0.01972 -0.00285 0.000001000.00000 136 D62 -0.00178 0.00205 0.000001000.00000 137 D63 -0.01474 -0.07229 0.000001000.00000 138 D64 0.04293 0.06674 0.000001000.00000 139 D65 0.01227 0.08311 0.000001000.00000 140 D66 -0.00069 0.00877 0.000001000.00000 141 D67 0.05698 0.14780 0.000001000.00000 142 D68 -0.03824 -0.07182 0.000001000.00000 143 D69 -0.05120 -0.14616 0.000001000.00000 144 D70 0.00647 -0.00713 0.000001000.00000 145 D71 -0.06938 0.01472 0.000001000.00000 146 D72 -0.06796 0.01307 0.000001000.00000 147 D73 0.01025 -0.03420 0.000001000.00000 148 D74 0.01167 -0.03586 0.000001000.00000 149 D75 0.06495 0.11060 0.000001000.00000 150 D76 0.06637 0.10895 0.000001000.00000 151 D77 -0.02824 -0.00944 0.000001000.00000 152 D78 -0.03149 -0.02994 0.000001000.00000 153 D79 -0.00918 0.01962 0.000001000.00000 154 D80 -0.01244 -0.00088 0.000001000.00000 155 D81 -0.05806 -0.10969 0.000001000.00000 156 D82 -0.06132 -0.13018 0.000001000.00000 157 D83 0.01724 -0.04408 0.000001000.00000 158 D84 0.01992 -0.02586 0.000001000.00000 159 D85 -0.01718 0.04947 0.000001000.00000 160 D86 -0.01823 0.05094 0.000001000.00000 RFO step: Lambda0=7.153702977D-11 Lambda=-4.10612131D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00305523 RMS(Int)= 0.00000473 Iteration 2 RMS(Cart)= 0.00000624 RMS(Int)= 0.00000119 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63840 0.00000 0.00000 0.00001 0.00001 2.63841 R2 2.59030 0.00000 0.00000 0.00020 0.00020 2.59051 R3 2.02613 0.00000 0.00000 0.00002 0.00002 2.02616 R4 2.59033 0.00002 0.00000 0.00002 0.00002 2.59035 R5 2.02614 0.00000 0.00000 0.00002 0.00002 2.02615 R6 2.86808 0.00000 0.00000 0.00012 0.00012 2.86820 R7 4.21559 0.00001 0.00000 0.00197 0.00197 4.21756 R8 2.02962 0.00000 0.00000 -0.00002 -0.00002 2.02960 R9 2.94832 0.00000 0.00000 -0.00011 -0.00011 2.94821 R10 2.05030 0.00000 0.00000 0.00002 0.00002 2.05032 R11 2.04406 0.00000 0.00000 0.00000 0.00000 2.04406 R12 2.86796 0.00002 0.00000 0.00031 0.00031 2.86827 R13 2.05032 0.00000 0.00000 -0.00001 -0.00001 2.05031 R14 2.04407 0.00000 0.00000 0.00001 0.00001 2.04408 R15 4.21631 0.00001 0.00000 -0.00107 -0.00107 4.21523 R16 2.02961 0.00000 0.00000 0.00002 0.00002 2.02962 R17 2.58930 -0.00003 0.00000 -0.00023 -0.00024 2.58907 R18 2.79823 0.00000 0.00000 0.00037 0.00037 2.79860 R19 2.01271 0.00000 0.00000 0.00004 0.00004 2.01275 R20 2.79821 0.00002 0.00000 0.00005 0.00005 2.79826 R21 2.01271 0.00000 0.00000 0.00004 0.00004 2.01274 R22 2.63462 -0.00003 0.00000 -0.00001 -0.00001 2.63461 R23 2.25204 -0.00001 0.00000 -0.00004 -0.00004 2.25200 R24 2.63440 0.00001 0.00000 -0.00019 -0.00019 2.63421 R25 2.25208 -0.00001 0.00000 -0.00007 -0.00007 2.25201 A1 2.07490 -0.00001 0.00000 0.00006 0.00006 2.07496 A2 2.08572 0.00000 0.00000 0.00000 0.00000 2.08571 A3 2.09491 0.00001 0.00000 -0.00004 -0.00004 2.09487 A4 2.07493 0.00000 0.00000 -0.00017 -0.00017 2.07476 A5 2.08567 0.00000 0.00000 -0.00005 -0.00005 2.08562 A6 2.09487 0.00000 0.00000 0.00030 0.00030 2.09517 A7 2.09689 0.00000 0.00000 -0.00049 -0.00050 2.09640 A8 1.70928 0.00000 0.00000 0.00012 0.00012 1.70940 A9 2.07987 0.00000 0.00000 0.00005 0.00005 2.07992 A10 1.63849 0.00000 0.00000 0.00040 0.00039 1.63888 A11 2.03511 0.00000 0.00000 0.00033 0.00033 2.03544 A12 1.71746 0.00000 0.00000 -0.00024 -0.00024 1.71722 A13 1.96297 -0.00001 0.00000 0.00001 0.00000 1.96297 A14 1.86483 0.00000 0.00000 -0.00024 -0.00024 1.86459 A15 1.93114 0.00000 0.00000 0.00046 0.00047 1.93160 A16 1.89854 0.00000 0.00000 -0.00026 -0.00026 1.89828 A17 1.93858 0.00000 0.00000 -0.00009 -0.00008 1.93849 A18 1.86323 0.00000 0.00000 0.00010 0.00010 1.86333 A19 1.96305 0.00000 0.00000 -0.00007 -0.00008 1.96297 A20 1.89846 0.00000 0.00000 0.00000 0.00000 1.89847 A21 1.93865 0.00000 0.00000 -0.00020 -0.00020 1.93845 A22 1.86458 0.00000 0.00000 0.00049 0.00050 1.86507 A23 1.93125 0.00000 0.00000 -0.00009 -0.00009 1.93116 A24 1.86327 0.00000 0.00000 -0.00010 -0.00010 1.86317 A25 2.09669 0.00000 0.00000 0.00066 0.00066 2.09735 A26 1.70891 0.00001 0.00000 -0.00002 -0.00002 1.70889 A27 2.08002 0.00000 0.00000 -0.00021 -0.00021 2.07980 A28 1.63903 0.00000 0.00000 -0.00041 -0.00041 1.63862 A29 2.03534 0.00000 0.00000 -0.00043 -0.00043 2.03491 A30 1.71686 0.00001 0.00000 0.00040 0.00040 1.71726 A31 1.87819 0.00000 0.00000 -0.00029 -0.00029 1.87790 A32 1.64745 0.00000 0.00000 0.00169 0.00170 1.64914 A33 1.55852 0.00000 0.00000 -0.00010 -0.00010 1.55842 A34 1.88802 0.00000 0.00000 -0.00030 -0.00030 1.88772 A35 2.21554 0.00000 0.00000 -0.00011 -0.00011 2.21543 A36 2.10323 0.00000 0.00000 -0.00007 -0.00007 2.10317 A37 1.87825 0.00000 0.00000 0.00024 0.00024 1.87849 A38 1.64756 0.00002 0.00000 -0.00153 -0.00152 1.64604 A39 1.55930 -0.00002 0.00000 0.00048 0.00048 1.55978 A40 1.88798 -0.00001 0.00000 -0.00007 -0.00007 1.88791 A41 2.21544 0.00000 0.00000 -0.00009 -0.00009 2.21535 A42 2.10295 0.00001 0.00000 0.00044 0.00044 2.10338 A43 1.85204 0.00002 0.00000 0.00041 0.00041 1.85245 A44 2.29260 -0.00001 0.00000 0.00007 0.00007 2.29266 A45 2.13850 -0.00002 0.00000 -0.00048 -0.00048 2.13802 A46 1.93232 -0.00003 0.00000 -0.00061 -0.00061 1.93171 A47 1.85207 0.00002 0.00000 0.00048 0.00048 1.85255 A48 2.29245 0.00001 0.00000 -0.00003 -0.00003 2.29242 A49 2.13861 -0.00003 0.00000 -0.00045 -0.00045 2.13816 D1 -0.00064 0.00001 0.00000 0.00168 0.00168 0.00104 D2 -2.89164 0.00001 0.00000 0.00128 0.00128 -2.89036 D3 2.89063 0.00000 0.00000 0.00173 0.00173 2.89236 D4 -0.00037 0.00000 0.00000 0.00133 0.00133 0.00097 D5 -0.60041 -0.00001 0.00000 0.00037 0.00037 -0.60004 D6 1.13136 -0.00001 0.00000 0.00003 0.00003 1.13138 D7 2.95061 0.00000 0.00000 0.00043 0.00043 2.95103 D8 2.79285 0.00000 0.00000 0.00031 0.00031 2.79316 D9 -1.75857 0.00000 0.00000 -0.00003 -0.00004 -1.75860 D10 0.06068 0.00001 0.00000 0.00036 0.00036 0.06105 D11 0.60065 0.00000 0.00000 0.00042 0.00042 0.60108 D12 -1.13074 0.00000 0.00000 0.00000 0.00000 -1.13074 D13 -2.95089 0.00000 0.00000 0.00019 0.00019 -2.95069 D14 -2.79289 0.00000 0.00000 0.00077 0.00077 -2.79211 D15 1.75890 0.00000 0.00000 0.00035 0.00035 1.75926 D16 -0.06124 0.00000 0.00000 0.00055 0.00055 -0.06070 D17 -0.56410 0.00000 0.00000 -0.00464 -0.00464 -0.56874 D18 1.51789 0.00000 0.00000 -0.00511 -0.00511 1.51277 D19 -2.74338 0.00000 0.00000 -0.00489 -0.00489 -2.74827 D20 1.20741 0.00000 0.00000 -0.00436 -0.00436 1.20305 D21 -2.99379 -0.00001 0.00000 -0.00483 -0.00483 -2.99862 D22 -0.97187 -0.00001 0.00000 -0.00461 -0.00461 -0.97648 D23 2.97729 0.00000 0.00000 -0.00436 -0.00436 2.97293 D24 -1.22391 -0.00001 0.00000 -0.00483 -0.00483 -1.22875 D25 0.79801 -0.00001 0.00000 -0.00461 -0.00461 0.79340 D26 0.98136 0.00001 0.00000 -0.00328 -0.00328 0.97808 D27 -0.94981 0.00001 0.00000 -0.00269 -0.00270 -0.95250 D28 -3.05351 0.00000 0.00000 -0.00313 -0.00313 -3.05663 D29 -1.13351 0.00000 0.00000 -0.00288 -0.00288 -1.13639 D30 -3.06468 0.00001 0.00000 -0.00229 -0.00229 -3.06697 D31 1.11481 0.00000 0.00000 -0.00272 -0.00272 1.11209 D32 3.09668 0.00000 0.00000 -0.00326 -0.00326 3.09342 D33 1.16552 0.00001 0.00000 -0.00267 -0.00267 1.16284 D34 -0.93818 0.00000 0.00000 -0.00310 -0.00310 -0.94129 D35 -0.00134 0.00000 0.00000 0.00615 0.00615 0.00482 D36 2.06057 0.00000 0.00000 0.00673 0.00672 2.06729 D37 -2.17680 0.00000 0.00000 0.00649 0.00649 -2.17031 D38 -2.06356 0.00000 0.00000 0.00662 0.00662 -2.05693 D39 -0.00165 0.00000 0.00000 0.00719 0.00719 0.00554 D40 2.04417 0.00000 0.00000 0.00695 0.00695 2.05112 D41 2.17385 0.00000 0.00000 0.00670 0.00670 2.18056 D42 -2.04742 0.00001 0.00000 0.00728 0.00727 -2.04015 D43 -0.00161 0.00000 0.00000 0.00704 0.00704 0.00543 D44 0.56597 0.00001 0.00000 -0.00458 -0.00458 0.56139 D45 -1.20540 0.00000 0.00000 -0.00443 -0.00443 -1.20982 D46 -2.97492 0.00000 0.00000 -0.00459 -0.00459 -2.97951 D47 -1.51581 0.00000 0.00000 -0.00486 -0.00486 -1.52066 D48 2.99601 0.00000 0.00000 -0.00470 -0.00470 2.99131 D49 1.22649 -0.00001 0.00000 -0.00487 -0.00487 1.22162 D50 2.74550 0.00000 0.00000 -0.00497 -0.00497 2.74053 D51 0.97413 0.00000 0.00000 -0.00482 -0.00482 0.96931 D52 -0.79540 -0.00001 0.00000 -0.00498 -0.00498 -0.80038 D53 -0.98141 0.00000 0.00000 -0.00337 -0.00337 -0.98478 D54 0.94974 0.00000 0.00000 -0.00312 -0.00312 0.94662 D55 3.05366 0.00000 0.00000 -0.00315 -0.00315 3.05052 D56 1.13331 0.00001 0.00000 -0.00279 -0.00279 1.13052 D57 3.06446 0.00000 0.00000 -0.00254 -0.00254 3.06192 D58 -1.11480 0.00000 0.00000 -0.00256 -0.00256 -1.11737 D59 -3.09664 0.00000 0.00000 -0.00324 -0.00325 -3.09988 D60 -1.16548 0.00000 0.00000 -0.00300 -0.00300 -1.16848 D61 0.93844 0.00000 0.00000 -0.00302 -0.00302 0.93542 D62 -0.00004 -0.00001 0.00000 0.00382 0.00382 0.00378 D63 1.76082 0.00000 0.00000 0.00217 0.00217 1.76299 D64 -1.79635 0.00001 0.00000 0.00301 0.00301 -1.79334 D65 -1.76076 -0.00001 0.00000 0.00214 0.00214 -1.75861 D66 0.00010 0.00000 0.00000 0.00050 0.00050 0.00060 D67 2.72612 0.00001 0.00000 0.00133 0.00133 2.72745 D68 1.79524 0.00000 0.00000 0.00338 0.00338 1.79862 D69 -2.72709 0.00001 0.00000 0.00174 0.00174 -2.72535 D70 -0.00108 0.00002 0.00000 0.00257 0.00257 0.00150 D71 -1.83520 0.00000 0.00000 -0.00034 -0.00034 -1.83553 D72 1.29562 0.00000 0.00000 -0.00010 -0.00010 1.29552 D73 0.08743 0.00000 0.00000 -0.00007 -0.00007 0.08736 D74 -3.06494 0.00001 0.00000 0.00017 0.00017 -3.06477 D75 2.84623 -0.00001 0.00000 -0.00122 -0.00122 2.84501 D76 -0.30615 0.00000 0.00000 -0.00098 -0.00098 -0.30713 D77 1.83514 0.00000 0.00000 -0.00108 -0.00108 1.83406 D78 -1.29577 0.00001 0.00000 -0.00088 -0.00088 -1.29665 D79 -0.08758 0.00000 0.00000 -0.00075 -0.00075 -0.08834 D80 3.06469 0.00000 0.00000 -0.00055 -0.00055 3.06414 D81 -2.84534 -0.00001 0.00000 -0.00138 -0.00138 -2.84672 D82 0.30694 0.00000 0.00000 -0.00118 -0.00118 0.30576 D83 0.14663 0.00000 0.00000 0.00067 0.00067 0.14729 D84 -3.00448 0.00000 0.00000 0.00049 0.00049 -3.00399 D85 -0.14657 0.00000 0.00000 -0.00037 -0.00037 -0.14694 D86 3.00463 0.00000 0.00000 -0.00059 -0.00059 3.00404 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.012962 0.001800 NO RMS Displacement 0.003055 0.001200 NO Predicted change in Energy=-2.055008D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.401133 -1.721124 -2.664356 2 6 0 -4.341844 -0.326561 -2.696186 3 6 0 -4.770916 0.328710 -3.821126 4 6 0 -5.934508 -0.221304 -4.625617 5 6 0 -5.997842 -1.779813 -4.593440 6 6 0 -4.885261 -2.388523 -3.759523 7 6 0 -3.283642 -1.814141 -5.201916 8 6 0 -3.228484 -0.445604 -5.236201 9 6 0 -2.084411 -0.008604 -4.403837 10 8 0 -1.574022 -1.162268 -3.810294 11 6 0 -2.177042 -2.299339 -4.345619 12 1 0 -3.866516 -2.255122 -1.903674 13 1 0 -3.761635 0.194118 -1.960080 14 1 0 -4.566834 1.377963 -3.925666 15 1 0 -6.840481 0.174110 -4.178346 16 1 0 -5.902892 0.145641 -5.642652 17 1 0 -6.934604 -2.081870 -4.136911 18 1 0 -5.992316 -2.189891 -5.594361 19 1 0 -4.771182 -3.455029 -3.815149 20 1 0 -3.726205 -2.455247 -5.928249 21 1 0 -3.620651 0.191892 -5.993985 22 8 0 -1.622905 1.071887 -4.204542 23 8 0 -1.804050 -3.402160 -4.090981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396186 0.000000 3 C 2.382578 1.370756 0.000000 4 C 2.906415 2.504069 1.517784 0.000000 5 C 2.504853 2.907549 2.558845 1.560127 0.000000 6 C 1.370836 2.382788 2.720336 2.558882 1.517822 7 C 2.774283 3.100221 2.951334 3.145845 2.781780 8 C 3.101039 2.775863 2.231837 2.783109 3.140477 9 C 3.365371 2.848363 2.769592 3.862341 4.299776 10 O 3.101298 3.098465 3.527501 4.534755 4.534849 11 C 2.847377 3.361376 3.729600 4.302927 3.863914 12 H 1.072197 2.138542 3.342267 3.977685 3.464579 13 H 2.138484 1.072195 2.121381 3.463963 3.978896 14 H 3.350031 2.113680 1.074016 2.217683 3.530617 15 H 3.440130 2.947991 2.105850 1.084984 2.167985 16 H 3.822347 3.367715 2.152403 1.081670 2.194820 17 H 2.952463 3.446623 3.254561 2.168117 1.084980 18 H 3.366977 3.820402 3.313538 2.194799 1.081683 19 H 2.113690 3.350182 3.783744 3.530887 2.217381 20 H 3.412838 3.918744 3.644422 3.400582 2.719975 21 H 3.918573 3.415318 2.462346 2.719761 3.391193 22 O 4.229851 3.409315 3.257192 4.521015 5.236746 23 O 3.406755 4.224354 4.774359 5.240645 4.524640 6 7 8 9 10 6 C 0.000000 7 C 2.230604 0.000000 8 C 2.949648 1.370077 0.000000 9 C 3.731477 2.309773 1.480777 0.000000 10 O 3.531371 2.298771 2.298708 1.394178 0.000000 11 C 2.772348 1.480954 2.309761 2.293347 1.393964 12 H 2.121276 3.378254 3.845409 3.804412 3.175698 13 H 3.342240 3.843316 3.380305 2.970879 3.169972 14 H 3.783572 3.669458 2.614207 2.883338 3.927214 15 H 3.250444 4.201421 3.814397 4.764916 5.445820 16 H 3.317188 3.300827 2.768977 4.017368 4.879269 17 H 2.106244 3.812537 4.197753 5.281483 5.448687 18 H 2.152128 2.762628 3.287793 4.631099 4.874446 19 H 1.074031 2.613123 3.668234 4.409437 3.934286 20 H 2.459926 1.065101 2.182962 3.317436 3.284725 21 H 3.640138 2.182915 1.065099 2.220091 3.284957 22 O 4.776552 3.475912 2.438234 1.191708 2.269200 23 O 3.260550 2.438272 3.475882 3.419460 2.269100 11 12 13 14 15 11 C 0.000000 12 H 2.969742 0.000000 13 H 3.797243 2.452133 0.000000 14 H 4.405680 4.216421 2.431742 0.000000 15 H 5.281438 4.463157 3.794786 2.585069 0.000000 16 H 4.641355 4.887785 4.260125 2.500341 1.738987 17 H 4.767101 3.798754 4.470621 4.197786 2.258323 18 H 4.015925 4.259631 4.885431 4.188809 2.883224 19 H 2.889045 2.431447 4.216247 4.838573 4.193394 20 H 2.220120 4.031990 4.771453 4.405735 4.435583 21 H 3.317733 4.772732 4.036369 2.565145 3.696508 22 O 3.419377 4.625665 3.222152 2.972907 5.294317 23 O 1.191712 3.217728 4.615852 5.523575 6.177619 16 17 18 19 20 16 H 0.000000 17 H 2.879843 0.000000 18 H 2.337742 1.738889 0.000000 19 H 4.193490 2.582536 2.501467 0.000000 20 H 3.403550 3.693525 2.305896 2.560612 0.000000 21 H 2.309588 4.427303 3.384876 4.401260 2.650059 22 O 4.609163 6.177776 5.626948 5.527771 4.453730 23 O 5.638712 5.297911 4.612084 2.980395 2.822565 21 22 23 21 H 0.000000 22 O 2.822674 0.000000 23 O 4.454062 4.479152 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.818211 -0.701929 1.432387 2 6 0 -0.816580 0.694252 1.435461 3 6 0 -1.253042 1.359158 0.319050 4 6 0 -2.378573 0.781873 -0.519752 5 6 0 -2.377416 -0.778239 -0.526528 6 6 0 -1.255040 -1.361170 0.312666 7 6 0 0.345991 -0.685349 -1.085748 8 6 0 0.344625 0.684727 -1.085834 9 6 0 1.454885 1.147629 -0.222269 10 8 0 2.002571 0.001539 0.352403 11 6 0 1.456855 -1.145716 -0.221301 12 1 0 -0.275056 -1.232250 2.189584 13 1 0 -0.271429 1.219876 2.194495 14 1 0 -1.091107 2.418221 0.243735 15 1 0 -3.307860 1.128276 -0.079729 16 1 0 -2.344665 1.175099 -1.526843 17 1 0 -3.308539 -1.129997 -0.094722 18 1 0 -2.337452 -1.162610 -1.536825 19 1 0 -1.095644 -2.420338 0.233309 20 1 0 -0.056801 -1.325825 -1.835406 21 1 0 -0.060592 1.324231 -1.835013 22 8 0 1.867415 2.240925 0.011592 23 8 0 1.871037 -2.238226 0.013333 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2367588 0.8947893 0.6724987 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6645724525 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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. NBasis= 137 RedAO= T EigKep= 2.91D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\new\Files\endo_opt+freq_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000501 0.000009 -0.000234 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=46075041. 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) = -605.610367387 A.U. after 10 cycles NFock= 10 Conv=0.83D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000084316 -0.000042558 -0.000041655 2 6 0.000001215 0.000027168 -0.000079670 3 6 -0.000052597 -0.000000695 0.000021578 4 6 0.000029127 -0.000007850 0.000043838 5 6 0.000041937 -0.000013989 -0.000000304 6 6 0.000008655 -0.000008368 0.000039504 7 6 0.000049546 -0.000021677 0.000040362 8 6 0.000099512 0.000057345 0.000033369 9 6 0.000034215 0.000123467 0.000086679 10 8 -0.000170773 0.000030529 -0.000179648 11 6 0.000017484 -0.000172484 0.000031058 12 1 0.000008100 -0.000007737 -0.000021522 13 1 -0.000002253 0.000008272 -0.000018457 14 1 -0.000003315 0.000000487 -0.000017351 15 1 0.000013496 0.000032461 -0.000001828 16 1 0.000034930 0.000017094 0.000013093 17 1 0.000021532 -0.000008092 0.000018463 18 1 -0.000003870 -0.000033999 0.000013307 19 1 -0.000000494 -0.000003318 0.000002862 20 1 0.000004781 -0.000015023 0.000033549 21 1 0.000008442 0.000023367 0.000040917 22 8 -0.000014683 0.000103547 -0.000037375 23 8 -0.000040672 -0.000087947 -0.000020768 ------------------------------------------------------------------- Cartesian Forces: Max 0.000179648 RMS 0.000053289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000191146 RMS 0.000039006 Search for a saddle point. Step number 27 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05099 0.00053 0.00415 0.01185 0.01314 Eigenvalues --- 0.01613 0.01768 0.01810 0.02099 0.02374 Eigenvalues --- 0.02929 0.02998 0.03600 0.03694 0.04362 Eigenvalues --- 0.04860 0.05148 0.05296 0.05630 0.05857 Eigenvalues --- 0.06697 0.07229 0.07370 0.07582 0.07960 Eigenvalues --- 0.08419 0.08454 0.09720 0.10155 0.10948 Eigenvalues --- 0.11148 0.12372 0.13038 0.14303 0.15458 Eigenvalues --- 0.15676 0.20167 0.22537 0.24397 0.24651 Eigenvalues --- 0.24927 0.25757 0.25895 0.28361 0.28978 Eigenvalues --- 0.32556 0.35513 0.35528 0.35775 0.35781 Eigenvalues --- 0.35808 0.35816 0.36024 0.36035 0.37108 Eigenvalues --- 0.37117 0.38797 0.39246 0.43031 0.44884 Eigenvalues --- 0.47375 1.10358 1.105201000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R15 D67 D69 R1 1 0.57381 0.56185 0.14773 -0.14588 0.14055 D14 D82 D11 D8 D17 1 -0.13167 -0.12863 -0.12766 0.12211 0.11942 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.17747 0.14055 0.00001 -0.05099 2 R2 0.14144 -0.08542 -0.00001 0.00053 3 R3 0.00020 0.00108 -0.00004 0.00415 4 R4 0.13467 -0.08915 0.00003 0.01185 5 R5 0.00020 0.00183 -0.00001 0.01314 6 R6 -0.03397 0.00479 0.00000 0.01613 7 R7 -0.66807 0.57381 0.00000 0.01768 8 R8 -0.00096 -0.00083 -0.00002 0.01810 9 R9 0.00314 0.00879 0.00000 0.02099 10 R10 0.00057 -0.00160 0.00002 0.02374 11 R11 -0.00040 0.00158 -0.00002 0.02929 12 R12 -0.02436 -0.00242 0.00000 0.02998 13 R13 0.00057 0.00174 0.00000 0.03600 14 R14 -0.00039 0.00021 0.00002 0.03694 15 R15 -0.54118 0.56185 -0.00001 0.04362 16 R16 -0.00096 -0.00051 0.00001 0.04860 17 R17 0.14808 -0.11199 -0.00002 0.05148 18 R18 -0.03432 0.00249 -0.00001 0.05296 19 R19 -0.00279 -0.00517 0.00001 0.05630 20 R20 -0.03124 0.00685 -0.00005 0.05857 21 R21 -0.00279 -0.00587 -0.00005 0.06697 22 R22 0.00518 -0.00158 -0.00001 0.07229 23 R23 0.00039 -0.00168 -0.00002 0.07370 24 R24 0.00361 -0.00042 0.00000 0.07582 25 R25 0.00039 -0.00214 0.00001 0.07960 26 A1 0.03404 0.01577 0.00002 0.08419 27 A2 -0.01014 -0.01971 0.00006 0.08454 28 A3 -0.02827 0.00325 0.00005 0.09720 29 A4 0.02726 0.00852 0.00002 0.10155 30 A5 -0.00808 -0.01430 -0.00002 0.10948 31 A6 -0.02327 0.00535 0.00001 0.11148 32 A7 -0.02457 0.03493 0.00000 0.12372 33 A8 -0.03009 -0.04585 -0.00003 0.13038 34 A9 0.02552 0.00576 -0.00001 0.14303 35 A10 0.00343 -0.05792 0.00001 0.15458 36 A11 0.01946 0.00439 -0.00003 0.15676 37 A12 -0.02480 -0.00830 0.00002 0.20167 38 A13 0.01627 0.01927 0.00015 0.22537 39 A14 0.00505 -0.01054 -0.00013 0.24397 40 A15 -0.01838 0.01057 0.00002 0.24651 41 A16 -0.00293 -0.01349 0.00001 0.24927 42 A17 0.00145 0.00065 0.00016 0.25757 43 A18 -0.00201 -0.00902 -0.00028 0.25895 44 A19 0.02678 0.01910 -0.00002 0.28361 45 A20 -0.00681 -0.00803 -0.00004 0.28978 46 A21 -0.00074 -0.00232 -0.00003 0.32556 47 A22 0.00482 -0.00605 0.00000 0.35513 48 A23 -0.02450 0.00194 0.00000 0.35528 49 A24 -0.00045 -0.00641 -0.00001 0.35775 50 A25 -0.03916 0.02898 -0.00002 0.35781 51 A26 -0.08592 -0.04065 0.00000 0.35808 52 A27 0.03416 0.00678 0.00001 0.35816 53 A28 -0.04136 -0.04489 0.00000 0.36024 54 A29 0.02494 0.00747 0.00000 0.36035 55 A30 0.07853 -0.02230 0.00000 0.37108 56 A31 0.09124 -0.02344 -0.00001 0.37117 57 A32 -0.03837 -0.07071 0.00014 0.38797 58 A33 -0.09650 -0.04805 0.00001 0.39246 59 A34 -0.01791 0.02239 -0.00016 0.43031 60 A35 0.03242 0.02061 -0.00002 0.44884 61 A36 0.00563 0.01564 0.00012 0.47375 62 A37 -0.01338 -0.00651 -0.00001 1.10358 63 A38 0.00270 -0.07064 0.00011 1.10520 64 A39 -0.03000 -0.05068 0.000001000.00000 65 A40 -0.02884 0.01453 0.000001000.00000 66 A41 0.01420 0.02089 0.000001000.00000 67 A42 0.03464 0.01737 0.000001000.00000 68 A43 0.02568 -0.01021 0.000001000.00000 69 A44 -0.02582 0.00332 0.000001000.00000 70 A45 0.00017 0.00706 0.000001000.00000 71 A46 -0.00260 -0.00618 0.000001000.00000 72 A47 0.02091 -0.01289 0.000001000.00000 73 A48 -0.02345 0.00477 0.000001000.00000 74 A49 0.00255 0.00809 0.000001000.00000 75 D1 0.00415 0.00456 0.000001000.00000 76 D2 0.02566 0.00569 0.000001000.00000 77 D3 -0.01934 0.00198 0.000001000.00000 78 D4 0.00218 0.00310 0.000001000.00000 79 D5 0.04474 0.11617 0.000001000.00000 80 D6 -0.06581 0.04514 0.000001000.00000 81 D7 -0.01590 -0.00409 0.000001000.00000 82 D8 0.06563 0.12211 0.000001000.00000 83 D9 -0.04492 0.05108 0.000001000.00000 84 D10 0.00498 0.00186 0.000001000.00000 85 D11 -0.04434 -0.12766 0.000001000.00000 86 D12 -0.02423 -0.03958 0.000001000.00000 87 D13 0.01614 -0.00338 0.000001000.00000 88 D14 -0.06369 -0.13167 0.000001000.00000 89 D15 -0.04359 -0.04358 0.000001000.00000 90 D16 -0.00321 -0.00739 0.000001000.00000 91 D17 0.04581 0.11942 0.000001000.00000 92 D18 0.05488 0.10723 0.000001000.00000 93 D19 0.04582 0.09604 0.000001000.00000 94 D20 0.00804 0.03718 0.000001000.00000 95 D21 0.01711 0.02500 0.000001000.00000 96 D22 0.00805 0.01380 0.000001000.00000 97 D23 -0.01491 -0.00188 0.000001000.00000 98 D24 -0.00583 -0.01406 0.000001000.00000 99 D25 -0.01490 -0.02526 0.000001000.00000 100 D26 -0.01106 0.01025 0.000001000.00000 101 D27 0.02144 0.02202 0.000001000.00000 102 D28 -0.01097 0.01094 0.000001000.00000 103 D29 0.01831 -0.00613 0.000001000.00000 104 D30 0.05081 0.00564 0.000001000.00000 105 D31 0.01840 -0.00544 0.000001000.00000 106 D32 0.00154 0.00237 0.000001000.00000 107 D33 0.03404 0.01415 0.000001000.00000 108 D34 0.00163 0.00307 0.000001000.00000 109 D35 -0.00236 -0.00950 0.000001000.00000 110 D36 0.01545 -0.01064 0.000001000.00000 111 D37 0.01033 -0.02467 0.000001000.00000 112 D38 -0.01659 0.00066 0.000001000.00000 113 D39 0.00122 -0.00047 0.000001000.00000 114 D40 -0.00390 -0.01450 0.000001000.00000 115 D41 -0.01321 0.01948 0.000001000.00000 116 D42 0.00461 0.01834 0.000001000.00000 117 D43 -0.00052 0.00431 0.000001000.00000 118 D44 -0.04682 -0.10473 0.000001000.00000 119 D45 0.08631 -0.03528 0.000001000.00000 120 D46 0.01492 0.01221 0.000001000.00000 121 D47 -0.05709 -0.10205 0.000001000.00000 122 D48 0.07603 -0.03260 0.000001000.00000 123 D49 0.00465 0.01490 0.000001000.00000 124 D50 -0.04655 -0.09202 0.000001000.00000 125 D51 0.08657 -0.02257 0.000001000.00000 126 D52 0.01519 0.02492 0.000001000.00000 127 D53 0.03167 -0.01508 0.000001000.00000 128 D54 0.01696 -0.02198 0.000001000.00000 129 D55 0.01328 -0.01258 0.000001000.00000 130 D56 -0.03086 -0.00124 0.000001000.00000 131 D57 -0.04557 -0.00814 0.000001000.00000 132 D58 -0.04925 0.00127 0.000001000.00000 133 D59 -0.00164 -0.00610 0.000001000.00000 134 D60 -0.01635 -0.01300 0.000001000.00000 135 D61 -0.02002 -0.00359 0.000001000.00000 136 D62 -0.00108 0.00450 0.000001000.00000 137 D63 -0.01448 -0.07166 0.000001000.00000 138 D64 0.04353 0.06784 0.000001000.00000 139 D65 0.01277 0.08439 0.000001000.00000 140 D66 -0.00062 0.00823 0.000001000.00000 141 D67 0.05738 0.14773 0.000001000.00000 142 D68 -0.03793 -0.06972 0.000001000.00000 143 D69 -0.05133 -0.14588 0.000001000.00000 144 D70 0.00668 -0.00638 0.000001000.00000 145 D71 -0.06937 0.01386 0.000001000.00000 146 D72 -0.06793 0.01086 0.000001000.00000 147 D73 0.01027 -0.03344 0.000001000.00000 148 D74 0.01171 -0.03644 0.000001000.00000 149 D75 0.06519 0.11016 0.000001000.00000 150 D76 0.06663 0.10716 0.000001000.00000 151 D77 -0.02843 -0.01090 0.000001000.00000 152 D78 -0.03166 -0.02941 0.000001000.00000 153 D79 -0.00932 0.01981 0.000001000.00000 154 D80 -0.01255 0.00131 0.000001000.00000 155 D81 -0.05850 -0.11012 0.000001000.00000 156 D82 -0.06174 -0.12863 0.000001000.00000 157 D83 0.01739 -0.04381 0.000001000.00000 158 D84 0.02005 -0.02736 0.000001000.00000 159 D85 -0.01728 0.04891 0.000001000.00000 160 D86 -0.01836 0.05159 0.000001000.00000 RFO step: Lambda0=2.785605822D-09 Lambda=-1.68961991D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00208745 RMS(Int)= 0.00000180 Iteration 2 RMS(Cart)= 0.00000257 RMS(Int)= 0.00000051 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63841 0.00006 0.00000 0.00004 0.00004 2.63845 R2 2.59051 -0.00008 0.00000 -0.00023 -0.00023 2.59028 R3 2.02616 -0.00001 0.00000 -0.00002 -0.00002 2.02614 R4 2.59035 -0.00006 0.00000 -0.00007 -0.00007 2.59029 R5 2.02615 -0.00001 0.00000 -0.00002 -0.00002 2.02613 R6 2.86820 -0.00009 0.00000 -0.00023 -0.00023 2.86797 R7 4.21756 -0.00003 0.00000 -0.00213 -0.00213 4.21543 R8 2.02960 0.00000 0.00000 0.00002 0.00002 2.02961 R9 2.94821 0.00005 0.00000 0.00015 0.00015 2.94837 R10 2.05032 0.00000 0.00000 -0.00001 -0.00001 2.05031 R11 2.04406 -0.00001 0.00000 0.00001 0.00001 2.04407 R12 2.86827 -0.00006 0.00000 -0.00032 -0.00032 2.86795 R13 2.05031 -0.00001 0.00000 0.00000 0.00000 2.05031 R14 2.04408 0.00000 0.00000 -0.00002 -0.00002 2.04407 R15 4.21523 -0.00001 0.00000 0.00119 0.00119 4.21642 R16 2.02962 0.00000 0.00000 -0.00001 -0.00001 2.02961 R17 2.58907 0.00015 0.00000 0.00024 0.00024 2.58931 R18 2.79860 -0.00008 0.00000 -0.00043 -0.00043 2.79817 R19 2.01275 -0.00002 0.00000 -0.00007 -0.00007 2.01268 R20 2.79826 -0.00006 0.00000 -0.00006 -0.00006 2.79821 R21 2.01274 -0.00002 0.00000 -0.00003 -0.00003 2.01271 R22 2.63461 0.00003 0.00000 -0.00004 -0.00004 2.63457 R23 2.25200 0.00008 0.00000 0.00006 0.00006 2.25206 R24 2.63421 0.00007 0.00000 0.00027 0.00027 2.63448 R25 2.25201 0.00006 0.00000 0.00007 0.00007 2.25208 A1 2.07496 0.00001 0.00000 0.00003 0.00003 2.07499 A2 2.08571 0.00001 0.00000 -0.00002 -0.00002 2.08569 A3 2.09487 -0.00002 0.00000 -0.00009 -0.00009 2.09478 A4 2.07476 0.00002 0.00000 0.00010 0.00010 2.07486 A5 2.08562 0.00001 0.00000 0.00008 0.00008 2.08571 A6 2.09517 -0.00003 0.00000 -0.00023 -0.00023 2.09494 A7 2.09640 -0.00002 0.00000 0.00014 0.00014 2.09654 A8 1.70940 -0.00001 0.00000 -0.00019 -0.00019 1.70921 A9 2.07992 0.00002 0.00000 0.00009 0.00009 2.08002 A10 1.63888 0.00002 0.00000 0.00025 0.00024 1.63913 A11 2.03544 0.00000 0.00000 -0.00021 -0.00021 2.03523 A12 1.71722 -0.00002 0.00000 -0.00011 -0.00011 1.71712 A13 1.96297 0.00001 0.00000 0.00010 0.00010 1.96307 A14 1.86459 -0.00002 0.00000 -0.00009 -0.00009 1.86450 A15 1.93160 -0.00003 0.00000 -0.00037 -0.00037 1.93123 A16 1.89828 0.00001 0.00000 0.00022 0.00022 1.89850 A17 1.93849 0.00002 0.00000 0.00017 0.00017 1.93867 A18 1.86333 0.00000 0.00000 -0.00005 -0.00005 1.86328 A19 1.96297 0.00001 0.00000 0.00000 0.00000 1.96297 A20 1.89847 0.00000 0.00000 0.00003 0.00004 1.89850 A21 1.93845 0.00002 0.00000 0.00028 0.00028 1.93872 A22 1.86507 -0.00002 0.00000 -0.00030 -0.00030 1.86477 A23 1.93116 -0.00002 0.00000 -0.00005 -0.00005 1.93111 A24 1.86317 0.00000 0.00000 0.00002 0.00002 1.86319 A25 2.09735 -0.00002 0.00000 -0.00036 -0.00036 2.09699 A26 1.70889 -0.00001 0.00000 0.00005 0.00005 1.70894 A27 2.07980 0.00002 0.00000 0.00015 0.00015 2.07995 A28 1.63862 0.00000 0.00000 -0.00018 -0.00018 1.63844 A29 2.03491 0.00000 0.00000 0.00032 0.00032 2.03523 A30 1.71726 0.00000 0.00000 -0.00015 -0.00015 1.71711 A31 1.87790 0.00000 0.00000 0.00014 0.00014 1.87804 A32 1.64914 -0.00003 0.00000 -0.00136 -0.00136 1.64778 A33 1.55842 0.00000 0.00000 -0.00002 -0.00002 1.55840 A34 1.88772 0.00005 0.00000 0.00035 0.00035 1.88807 A35 2.21543 0.00000 0.00000 0.00017 0.00017 2.21560 A36 2.10317 -0.00005 0.00000 -0.00007 -0.00007 2.10310 A37 1.87849 -0.00002 0.00000 -0.00007 -0.00008 1.87841 A38 1.64604 -0.00001 0.00000 0.00129 0.00129 1.64733 A39 1.55978 0.00000 0.00000 -0.00066 -0.00066 1.55912 A40 1.88791 0.00005 0.00000 0.00009 0.00009 1.88800 A41 2.21535 0.00000 0.00000 0.00015 0.00015 2.21550 A42 2.10338 -0.00004 0.00000 -0.00043 -0.00043 2.10296 A43 1.85245 -0.00015 0.00000 -0.00047 -0.00047 1.85198 A44 2.29266 -0.00001 0.00000 -0.00013 -0.00013 2.29253 A45 2.13802 0.00016 0.00000 0.00060 0.00060 2.13862 A46 1.93171 0.00019 0.00000 0.00072 0.00072 1.93243 A47 1.85255 -0.00014 0.00000 -0.00056 -0.00056 1.85199 A48 2.29242 -0.00001 0.00000 0.00006 0.00006 2.29249 A49 2.13816 0.00016 0.00000 0.00049 0.00049 2.13866 D1 0.00104 0.00001 0.00000 -0.00076 -0.00076 0.00028 D2 -2.89036 0.00000 0.00000 -0.00052 -0.00052 -2.89088 D3 2.89236 0.00000 0.00000 -0.00114 -0.00114 2.89122 D4 0.00097 -0.00001 0.00000 -0.00090 -0.00090 0.00007 D5 -0.60004 0.00001 0.00000 -0.00024 -0.00024 -0.60028 D6 1.13138 0.00000 0.00000 -0.00051 -0.00051 1.13087 D7 2.95103 0.00001 0.00000 -0.00061 -0.00061 2.95042 D8 2.79316 0.00001 0.00000 0.00013 0.00013 2.79330 D9 -1.75860 0.00001 0.00000 -0.00013 -0.00013 -1.75874 D10 0.06105 0.00001 0.00000 -0.00024 -0.00024 0.06081 D11 0.60108 -0.00001 0.00000 -0.00028 -0.00028 0.60080 D12 -1.13074 -0.00003 0.00000 -0.00048 -0.00048 -1.13122 D13 -2.95069 -0.00001 0.00000 -0.00026 -0.00026 -2.95095 D14 -2.79211 0.00000 0.00000 -0.00047 -0.00047 -2.79258 D15 1.75926 -0.00002 0.00000 -0.00068 -0.00068 1.75858 D16 -0.06070 0.00000 0.00000 -0.00046 -0.00046 -0.06115 D17 -0.56874 0.00001 0.00000 0.00229 0.00229 -0.56645 D18 1.51277 0.00002 0.00000 0.00256 0.00256 1.51533 D19 -2.74827 0.00000 0.00000 0.00226 0.00226 -2.74600 D20 1.20305 0.00001 0.00000 0.00224 0.00224 1.20529 D21 -2.99862 0.00002 0.00000 0.00251 0.00251 -2.99611 D22 -0.97648 0.00000 0.00000 0.00221 0.00221 -0.97426 D23 2.97293 0.00000 0.00000 0.00221 0.00221 2.97513 D24 -1.22875 0.00001 0.00000 0.00248 0.00248 -1.22626 D25 0.79340 -0.00001 0.00000 0.00218 0.00218 0.79558 D26 0.97808 0.00000 0.00000 0.00280 0.00280 0.98087 D27 -0.95250 -0.00004 0.00000 0.00224 0.00224 -0.95026 D28 -3.05663 0.00000 0.00000 0.00268 0.00268 -3.05395 D29 -1.13639 0.00002 0.00000 0.00263 0.00263 -1.13376 D30 -3.06697 -0.00002 0.00000 0.00208 0.00208 -3.06489 D31 1.11209 0.00002 0.00000 0.00252 0.00252 1.11460 D32 3.09342 0.00002 0.00000 0.00281 0.00281 3.09624 D33 1.16284 -0.00003 0.00000 0.00226 0.00226 1.16510 D34 -0.94129 0.00002 0.00000 0.00270 0.00270 -0.93859 D35 0.00482 0.00000 0.00000 -0.00298 -0.00298 0.00184 D36 2.06729 -0.00001 0.00000 -0.00333 -0.00333 2.06396 D37 -2.17031 0.00000 0.00000 -0.00312 -0.00312 -2.17344 D38 -2.05693 0.00001 0.00000 -0.00308 -0.00308 -2.06001 D39 0.00554 0.00000 0.00000 -0.00343 -0.00343 0.00212 D40 2.05112 0.00001 0.00000 -0.00322 -0.00322 2.04790 D41 2.18056 -0.00001 0.00000 -0.00325 -0.00326 2.17730 D42 -2.04015 -0.00003 0.00000 -0.00361 -0.00361 -2.04376 D43 0.00543 -0.00001 0.00000 -0.00340 -0.00340 0.00203 D44 0.56139 -0.00001 0.00000 0.00223 0.00223 0.56363 D45 -1.20982 0.00000 0.00000 0.00235 0.00235 -1.20747 D46 -2.97951 0.00000 0.00000 0.00256 0.00256 -2.97695 D47 -1.52066 -0.00001 0.00000 0.00238 0.00238 -1.51828 D48 2.99131 0.00000 0.00000 0.00250 0.00250 2.99381 D49 1.22162 0.00000 0.00000 0.00271 0.00271 1.22433 D50 2.74053 0.00001 0.00000 0.00255 0.00255 2.74308 D51 0.96931 0.00002 0.00000 0.00267 0.00267 0.97198 D52 -0.80038 0.00002 0.00000 0.00288 0.00288 -0.79750 D53 -0.98478 0.00001 0.00000 0.00289 0.00289 -0.98189 D54 0.94662 0.00006 0.00000 0.00280 0.00280 0.94942 D55 3.05052 0.00001 0.00000 0.00269 0.00269 3.05320 D56 1.13052 -0.00001 0.00000 0.00250 0.00250 1.13302 D57 3.06192 0.00004 0.00000 0.00241 0.00241 3.06433 D58 -1.11737 -0.00001 0.00000 0.00229 0.00229 -1.11507 D59 -3.09988 0.00000 0.00000 0.00276 0.00276 -3.09712 D60 -1.16848 0.00004 0.00000 0.00267 0.00267 -1.16581 D61 0.93542 -0.00001 0.00000 0.00256 0.00256 0.93798 D62 0.00378 -0.00001 0.00000 -0.00315 -0.00315 0.00063 D63 1.76299 -0.00001 0.00000 -0.00170 -0.00170 1.76129 D64 -1.79334 0.00001 0.00000 -0.00227 -0.00227 -1.79562 D65 -1.75861 0.00000 0.00000 -0.00182 -0.00182 -1.76043 D66 0.00060 0.00000 0.00000 -0.00036 -0.00036 0.00024 D67 2.72745 0.00001 0.00000 -0.00094 -0.00094 2.72651 D68 1.79862 -0.00001 0.00000 -0.00298 -0.00298 1.79564 D69 -2.72535 -0.00001 0.00000 -0.00153 -0.00153 -2.72688 D70 0.00150 0.00000 0.00000 -0.00210 -0.00210 -0.00060 D71 -1.83553 -0.00001 0.00000 0.00007 0.00007 -1.83546 D72 1.29552 -0.00001 0.00000 -0.00015 -0.00015 1.29537 D73 0.08736 -0.00001 0.00000 -0.00022 -0.00022 0.08714 D74 -3.06477 -0.00001 0.00000 -0.00044 -0.00044 -3.06521 D75 2.84501 0.00001 0.00000 0.00091 0.00091 2.84592 D76 -0.30713 0.00001 0.00000 0.00069 0.00069 -0.30644 D77 1.83406 0.00000 0.00000 0.00123 0.00123 1.83529 D78 -1.29665 -0.00001 0.00000 0.00109 0.00109 -1.29556 D79 -0.08834 0.00002 0.00000 0.00081 0.00081 -0.08753 D80 3.06414 0.00001 0.00000 0.00067 0.00067 3.06481 D81 -2.84672 -0.00001 0.00000 0.00119 0.00119 -2.84554 D82 0.30576 -0.00002 0.00000 0.00105 0.00105 0.30680 D83 0.14729 -0.00001 0.00000 -0.00091 -0.00091 0.14639 D84 -3.00399 0.00000 0.00000 -0.00079 -0.00079 -3.00478 D85 -0.14694 0.00001 0.00000 0.00069 0.00069 -0.14625 D86 3.00404 0.00001 0.00000 0.00089 0.00089 3.00493 Item Value Threshold Converged? Maximum Force 0.000191 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.008279 0.001800 NO RMS Displacement 0.002087 0.001200 NO Predicted change in Energy=-8.434231D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.400568 -1.720345 -2.664228 2 6 0 -4.342385 -0.325727 -2.696713 3 6 0 -4.771513 0.328757 -3.822047 4 6 0 -5.934034 -0.222449 -4.627045 5 6 0 -5.998016 -1.780950 -4.591982 6 6 0 -4.884536 -2.388595 -3.758795 7 6 0 -3.284113 -1.812619 -5.202849 8 6 0 -3.227917 -0.443947 -5.234953 9 6 0 -2.083805 -0.009002 -4.401619 10 8 0 -1.574159 -1.164393 -3.810856 11 6 0 -2.178133 -2.300442 -4.347639 12 1 0 -3.864958 -2.253569 -1.903717 13 1 0 -3.762725 0.195836 -1.960817 14 1 0 -4.568450 1.378186 -3.926897 15 1 0 -6.840452 0.174385 -4.181952 16 1 0 -5.900542 0.142708 -5.644667 17 1 0 -6.934033 -2.081806 -4.133145 18 1 0 -5.994383 -2.193084 -5.592058 19 1 0 -4.769198 -3.454963 -3.814357 20 1 0 -3.728018 -2.452303 -5.929566 21 1 0 -3.618908 0.195140 -5.991981 22 8 0 -1.622085 1.071029 -4.200161 23 8 0 -1.806448 -3.404125 -4.094666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396209 0.000000 3 C 2.382638 1.370721 0.000000 4 C 2.906520 2.504035 1.517664 0.000000 5 C 2.504346 2.907032 2.558901 1.560208 0.000000 6 C 1.370715 2.382724 2.720438 2.558807 1.517654 7 C 2.774813 3.100243 2.950334 3.143609 2.781983 8 C 3.100473 2.774649 2.230709 2.782388 3.142361 9 C 3.363721 2.847491 2.770155 3.862724 4.300823 10 O 3.100392 3.099637 3.528837 4.534526 4.534403 11 C 2.847738 3.362893 3.730223 4.301502 3.862782 12 H 1.072186 2.138540 3.342191 3.977818 3.464112 13 H 2.138547 1.072183 2.121202 3.463859 3.978347 14 H 3.350136 2.113712 1.074024 2.217444 3.530741 15 H 3.441878 2.948964 2.105676 1.084978 2.168216 16 H 3.821506 3.367153 2.152038 1.081673 2.195019 17 H 2.950732 3.444386 3.253320 2.168212 1.084977 18 H 3.366886 3.820883 3.314821 2.195062 1.081674 19 H 2.113667 3.350137 3.783729 3.530786 2.217434 20 H 3.413286 3.918049 3.642089 3.396368 2.718958 21 H 3.918421 3.413725 2.460684 2.719787 3.394861 22 O 4.227390 3.407538 3.257734 4.521970 5.237946 23 O 3.407452 4.226320 4.774970 5.238650 4.522307 6 7 8 9 10 6 C 0.000000 7 C 2.231232 0.000000 8 C 2.950438 1.370201 0.000000 9 C 3.730922 2.309922 1.480748 0.000000 10 O 3.529869 2.298213 2.298262 1.394155 0.000000 11 C 2.771124 1.480725 2.309967 2.294016 1.394105 12 H 2.121105 3.378771 3.844176 3.801329 3.173522 13 H 3.342226 3.843662 3.378655 2.969553 3.172174 14 H 3.783756 3.668625 2.613083 2.884980 3.929879 15 H 3.251698 4.199758 3.813339 4.765246 5.446455 16 H 3.316064 3.296090 2.766758 4.016922 4.877393 17 H 2.105873 3.812958 4.199031 5.281412 5.447363 18 H 2.151939 2.764381 3.292467 4.634650 4.875373 19 H 1.074025 2.613557 3.668768 4.408045 3.931284 20 H 2.460455 1.065065 2.183136 3.317796 3.284319 21 H 3.642064 2.183098 1.065082 2.219790 3.284302 22 O 4.775708 3.476082 2.438164 1.191737 2.269574 23 O 3.258640 2.438125 3.476131 3.420235 2.269561 11 12 13 14 15 11 C 0.000000 12 H 2.969905 0.000000 13 H 3.799903 2.452203 0.000000 14 H 4.407147 4.216373 2.431587 0.000000 15 H 5.281046 4.465297 3.795564 2.583831 0.000000 16 H 4.637628 4.886763 4.259558 2.500321 1.738956 17 H 4.765753 3.797246 4.468094 4.196435 2.258659 18 H 4.015454 4.259339 4.886016 4.190467 2.882558 19 H 2.886335 2.431367 4.216271 4.838625 4.194924 20 H 2.219842 4.033077 4.771248 4.403368 4.431804 21 H 3.317775 4.771858 4.033729 2.562381 3.695264 22 O 3.420198 4.621373 3.219156 2.974909 5.294870 23 O 1.191747 3.218929 4.619530 5.525151 6.176937 16 17 18 19 20 16 H 0.000000 17 H 2.881192 0.000000 18 H 2.338269 1.738894 0.000000 19 H 4.192041 2.583350 2.500727 0.000000 20 H 3.396337 3.693634 2.305974 2.561931 0.000000 21 H 2.308512 4.430554 3.392114 4.403234 2.650426 22 O 4.610159 6.177512 5.631057 5.526099 4.454173 23 O 5.634193 5.295483 4.609512 2.976415 2.822278 21 22 23 21 H 0.000000 22 O 2.822252 0.000000 23 O 4.454159 4.480192 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.817595 -0.698599 1.433613 2 6 0 -0.816944 0.697610 1.433925 3 6 0 -1.253395 1.360101 0.316117 4 6 0 -2.377864 0.780519 -0.522309 5 6 0 -2.377532 -0.779688 -0.523877 6 6 0 -1.254317 -1.360336 0.315473 7 6 0 0.345504 -0.685157 -1.085635 8 6 0 0.345242 0.685044 -1.085568 9 6 0 1.455668 1.147072 -0.221799 10 8 0 2.002652 0.000109 0.351743 11 6 0 1.455859 -1.146944 -0.221683 12 1 0 -0.273502 -1.227012 2.191456 13 1 0 -0.272314 1.225190 2.191958 14 1 0 -1.092395 2.419178 0.238889 15 1 0 -3.307579 1.129108 -0.084936 16 1 0 -2.341989 1.170540 -1.530581 17 1 0 -3.308020 -1.129547 -0.089175 18 1 0 -2.339443 -1.167726 -1.532835 19 1 0 -1.093759 -2.419447 0.237787 20 1 0 -0.058753 -1.325347 -1.834699 21 1 0 -0.058845 1.325079 -1.834880 22 8 0 1.868487 2.240182 0.012572 23 8 0 1.868716 -2.240010 0.012869 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2365601 0.8950652 0.6725272 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6896177673 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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. NBasis= 137 RedAO= T EigKep= 2.91D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\new\Files\endo_opt+freq_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000443 -0.000004 0.000168 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=46075041. 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) = -605.610368116 A.U. after 10 cycles NFock= 10 Conv=0.65D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016905 0.000007043 0.000021411 2 6 0.000007642 -0.000013708 0.000026977 3 6 -0.000017818 0.000004378 0.000003623 4 6 -0.000007658 -0.000004529 -0.000014162 5 6 -0.000017167 0.000006074 -0.000003528 6 6 0.000028742 0.000008016 -0.000021005 7 6 -0.000036047 0.000025829 -0.000008697 8 6 0.000006293 -0.000032846 -0.000035339 9 6 0.000002641 -0.000062978 -0.000007800 10 8 0.000062498 0.000020232 0.000060455 11 6 -0.000028419 0.000032172 -0.000020283 12 1 -0.000000844 0.000004241 0.000008541 13 1 0.000002648 -0.000002753 0.000004109 14 1 0.000003454 -0.000002288 0.000001820 15 1 -0.000010883 -0.000007623 -0.000010160 16 1 0.000000086 -0.000008835 -0.000005486 17 1 -0.000005271 0.000008355 0.000002880 18 1 -0.000012679 0.000009693 -0.000003147 19 1 -0.000009563 0.000000037 0.000003818 20 1 0.000010646 0.000001914 -0.000016138 21 1 -0.000021214 0.000000365 0.000000817 22 8 0.000007895 -0.000029489 0.000006247 23 8 0.000018112 0.000036699 0.000005049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062978 RMS 0.000019872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066741 RMS 0.000014019 Search for a saddle point. Step number 28 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05092 -0.00002 0.00510 0.01187 0.01335 Eigenvalues --- 0.01576 0.01766 0.01804 0.02105 0.02362 Eigenvalues --- 0.02933 0.02995 0.03599 0.03698 0.04362 Eigenvalues --- 0.04861 0.05143 0.05206 0.05609 0.05888 Eigenvalues --- 0.06685 0.07227 0.07372 0.07588 0.07959 Eigenvalues --- 0.08418 0.08474 0.09681 0.10160 0.10950 Eigenvalues --- 0.11149 0.12371 0.13042 0.14303 0.15458 Eigenvalues --- 0.15676 0.20159 0.22585 0.24444 0.24649 Eigenvalues --- 0.24925 0.25793 0.26190 0.28363 0.28985 Eigenvalues --- 0.32584 0.35513 0.35528 0.35775 0.35783 Eigenvalues --- 0.35808 0.35817 0.36024 0.36035 0.37108 Eigenvalues --- 0.37118 0.38843 0.39245 0.43095 0.44883 Eigenvalues --- 0.47418 1.10358 1.105401000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R15 D69 D67 R1 1 0.56820 0.56751 -0.14839 0.14498 0.13988 D14 D11 D82 D8 D5 1 -0.13090 -0.12573 -0.12441 0.12280 0.11810 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.17742 0.13988 0.00001 -0.05092 2 R2 0.14153 -0.08498 -0.00001 -0.00002 3 R3 0.00020 0.00112 0.00001 0.00510 4 R4 0.13460 -0.08900 -0.00001 0.01187 5 R5 0.00020 0.00190 0.00001 0.01335 6 R6 -0.03388 0.00568 0.00000 0.01576 7 R7 -0.66834 0.56820 0.00000 0.01766 8 R8 -0.00095 -0.00092 0.00000 0.01804 9 R9 0.00314 0.00850 0.00000 0.02105 10 R10 0.00056 -0.00169 -0.00001 0.02362 11 R11 -0.00040 0.00162 0.00000 0.02933 12 R12 -0.02444 -0.00204 0.00000 0.02995 13 R13 0.00056 0.00184 0.00000 0.03599 14 R14 -0.00039 0.00007 0.00000 0.03698 15 R15 -0.54118 0.56751 0.00000 0.04362 16 R16 -0.00095 -0.00052 0.00000 0.04861 17 R17 0.14810 -0.11250 0.00001 0.05143 18 R18 -0.03436 0.00270 0.00001 0.05206 19 R19 -0.00278 -0.00508 0.00000 0.05609 20 R20 -0.03119 0.00746 0.00000 0.05888 21 R21 -0.00278 -0.00574 0.00002 0.06685 22 R22 0.00520 -0.00203 0.00000 0.07227 23 R23 0.00040 -0.00177 0.00001 0.07372 24 R24 0.00362 -0.00057 0.00000 0.07588 25 R25 0.00040 -0.00233 0.00000 0.07959 26 A1 0.03410 0.01610 -0.00001 0.08418 27 A2 -0.01017 -0.01992 -0.00002 0.08474 28 A3 -0.02830 0.00342 -0.00001 0.09681 29 A4 0.02716 0.00816 -0.00001 0.10160 30 A5 -0.00800 -0.01442 0.00002 0.10950 31 A6 -0.02324 0.00558 -0.00001 0.11149 32 A7 -0.02461 0.03465 0.00000 0.12371 33 A8 -0.03009 -0.04505 0.00001 0.13042 34 A9 0.02556 0.00545 0.00001 0.14303 35 A10 0.00358 -0.05668 0.00000 0.15458 36 A11 0.01939 0.00401 0.00001 0.15676 37 A12 -0.02475 -0.00795 0.00000 0.20159 38 A13 0.01635 0.01918 -0.00005 0.22585 39 A14 0.00498 -0.01039 0.00004 0.24444 40 A15 -0.01839 0.01144 0.00000 0.24649 41 A16 -0.00289 -0.01384 0.00001 0.24925 42 A17 0.00141 0.00000 -0.00001 0.25793 43 A18 -0.00199 -0.00893 -0.00012 0.26190 44 A19 0.02669 0.01892 -0.00001 0.28363 45 A20 -0.00680 -0.00824 0.00002 0.28985 46 A21 -0.00067 -0.00291 0.00001 0.32584 47 A22 0.00487 -0.00486 0.00000 0.35513 48 A23 -0.02452 0.00180 0.00000 0.35528 49 A24 -0.00046 -0.00640 0.00000 0.35775 50 A25 -0.03921 0.02957 0.00001 0.35783 51 A26 -0.08583 -0.04121 0.00000 0.35808 52 A27 0.03409 0.00683 0.00000 0.35817 53 A28 -0.04138 -0.04644 0.00000 0.36024 54 A29 0.02499 0.00794 0.00000 0.36035 55 A30 0.07854 -0.02307 0.00000 0.37108 56 A31 0.09124 -0.02507 0.00000 0.37118 57 A32 -0.03856 -0.07266 -0.00005 0.38843 58 A33 -0.09626 -0.04825 0.00001 0.39245 59 A34 -0.01778 0.02221 0.00006 0.43095 60 A35 0.03231 0.02044 -0.00002 0.44883 61 A36 0.00550 0.01741 -0.00004 0.47418 62 A37 -0.01341 -0.00488 0.00000 1.10358 63 A38 0.00307 -0.06895 -0.00004 1.10540 64 A39 -0.03007 -0.04961 0.000001000.00000 65 A40 -0.02892 0.01380 0.000001000.00000 66 A41 0.01425 0.02048 0.000001000.00000 67 A42 0.03459 0.01673 0.000001000.00000 68 A43 0.02567 -0.00909 0.000001000.00000 69 A44 -0.02585 0.00313 0.000001000.00000 70 A45 0.00021 0.00611 0.000001000.00000 71 A46 -0.00251 -0.00763 0.000001000.00000 72 A47 0.02081 -0.01188 0.000001000.00000 73 A48 -0.02342 0.00500 0.000001000.00000 74 A49 0.00262 0.00687 0.000001000.00000 75 D1 0.00405 0.00227 0.000001000.00000 76 D2 0.02550 0.00449 0.000001000.00000 77 D3 -0.01938 0.00098 0.000001000.00000 78 D4 0.00207 0.00320 0.000001000.00000 79 D5 0.04457 0.11810 0.000001000.00000 80 D6 -0.06588 0.04506 0.000001000.00000 81 D7 -0.01593 -0.00541 0.000001000.00000 82 D8 0.06541 0.12280 0.000001000.00000 83 D9 -0.04505 0.04977 0.000001000.00000 84 D10 0.00491 -0.00070 0.000001000.00000 85 D11 -0.04423 -0.12573 0.000001000.00000 86 D12 -0.02429 -0.03952 0.000001000.00000 87 D13 0.01603 -0.00415 0.000001000.00000 88 D14 -0.06351 -0.13090 0.000001000.00000 89 D15 -0.04357 -0.04468 0.000001000.00000 90 D16 -0.00325 -0.00931 0.000001000.00000 91 D17 0.04585 0.11794 0.000001000.00000 92 D18 0.05497 0.10537 0.000001000.00000 93 D19 0.04588 0.09482 0.000001000.00000 94 D20 0.00814 0.03734 0.000001000.00000 95 D21 0.01726 0.02477 0.000001000.00000 96 D22 0.00817 0.01422 0.000001000.00000 97 D23 -0.01468 -0.00071 0.000001000.00000 98 D24 -0.00555 -0.01329 0.000001000.00000 99 D25 -0.01464 -0.02384 0.000001000.00000 100 D26 -0.01095 0.01336 0.000001000.00000 101 D27 0.02152 0.02499 0.000001000.00000 102 D28 -0.01082 0.01446 0.000001000.00000 103 D29 0.01843 -0.00312 0.000001000.00000 104 D30 0.05090 0.00852 0.000001000.00000 105 D31 0.01857 -0.00201 0.000001000.00000 106 D32 0.00171 0.00547 0.000001000.00000 107 D33 0.03418 0.01710 0.000001000.00000 108 D34 0.00184 0.00657 0.000001000.00000 109 D35 -0.00270 -0.00839 0.000001000.00000 110 D36 0.01511 -0.00830 0.000001000.00000 111 D37 0.01003 -0.02280 0.000001000.00000 112 D38 -0.01692 0.00187 0.000001000.00000 113 D39 0.00090 0.00196 0.000001000.00000 114 D40 -0.00419 -0.01254 0.000001000.00000 115 D41 -0.01355 0.02117 0.000001000.00000 116 D42 0.00426 0.02127 0.000001000.00000 117 D43 -0.00082 0.00676 0.000001000.00000 118 D44 -0.04650 -0.10625 0.000001000.00000 119 D45 0.08647 -0.03534 0.000001000.00000 120 D46 0.01507 0.01377 0.000001000.00000 121 D47 -0.05675 -0.10396 0.000001000.00000 122 D48 0.07622 -0.03305 0.000001000.00000 123 D49 0.00483 0.01606 0.000001000.00000 124 D50 -0.04623 -0.09455 0.000001000.00000 125 D51 0.08674 -0.02364 0.000001000.00000 126 D52 0.01535 0.02548 0.000001000.00000 127 D53 0.03186 -0.01192 0.000001000.00000 128 D54 0.01710 -0.02000 0.000001000.00000 129 D55 0.01350 -0.00876 0.000001000.00000 130 D56 -0.03067 0.00215 0.000001000.00000 131 D57 -0.04543 -0.00593 0.000001000.00000 132 D58 -0.04903 0.00531 0.000001000.00000 133 D59 -0.00141 -0.00265 0.000001000.00000 134 D60 -0.01617 -0.01074 0.000001000.00000 135 D61 -0.01977 0.00051 0.000001000.00000 136 D62 -0.00165 0.00146 0.000001000.00000 137 D63 -0.01469 -0.07244 0.000001000.00000 138 D64 0.04306 0.06218 0.000001000.00000 139 D65 0.01236 0.08425 0.000001000.00000 140 D66 -0.00068 0.01035 0.000001000.00000 141 D67 0.05708 0.14498 0.000001000.00000 142 D68 -0.03821 -0.07449 0.000001000.00000 143 D69 -0.05125 -0.14839 0.000001000.00000 144 D70 0.00650 -0.01376 0.000001000.00000 145 D71 -0.06939 0.01537 0.000001000.00000 146 D72 -0.06797 0.01487 0.000001000.00000 147 D73 0.01023 -0.03447 0.000001000.00000 148 D74 0.01165 -0.03497 0.000001000.00000 149 D75 0.06500 0.11288 0.000001000.00000 150 D76 0.06642 0.11238 0.000001000.00000 151 D77 -0.02825 -0.01113 0.000001000.00000 152 D78 -0.03150 -0.02745 0.000001000.00000 153 D79 -0.00919 0.01736 0.000001000.00000 154 D80 -0.01244 0.00104 0.000001000.00000 155 D81 -0.05815 -0.10809 0.000001000.00000 156 D82 -0.06140 -0.12441 0.000001000.00000 157 D83 0.01724 -0.04212 0.000001000.00000 158 D84 0.01991 -0.02760 0.000001000.00000 159 D85 -0.01717 0.04849 0.000001000.00000 160 D86 -0.01822 0.04893 0.000001000.00000 RFO step: Lambda0=9.135659867D-10 Lambda=-3.15499562D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.878 Iteration 1 RMS(Cart)= 0.15600371 RMS(Int)= 0.04406365 Iteration 2 RMS(Cart)= 0.04162729 RMS(Int)= 0.00444074 Iteration 3 RMS(Cart)= 0.00173100 RMS(Int)= 0.00416362 Iteration 4 RMS(Cart)= 0.00000152 RMS(Int)= 0.00416362 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00416362 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63845 -0.00002 0.00000 -0.00339 -0.00262 2.63583 R2 2.59028 0.00002 0.00000 0.00169 0.00205 2.59233 R3 2.02614 0.00000 0.00000 0.00071 0.00071 2.02685 R4 2.59029 0.00003 0.00000 0.01271 0.01301 2.60330 R5 2.02613 0.00000 0.00000 0.00119 0.00119 2.02732 R6 2.86797 0.00003 0.00000 0.01858 0.01903 2.88700 R7 4.21543 0.00002 0.00000 -0.08799 -0.08860 4.12683 R8 2.02961 0.00000 0.00000 0.00127 0.00127 2.03088 R9 2.94837 -0.00002 0.00000 -0.00867 -0.00604 2.94233 R10 2.05031 0.00000 0.00000 -0.00044 -0.00044 2.04987 R11 2.04407 0.00000 0.00000 0.00134 0.00134 2.04541 R12 2.86795 0.00003 0.00000 0.00602 0.00732 2.87527 R13 2.05031 0.00000 0.00000 0.00193 0.00193 2.05224 R14 2.04407 0.00000 0.00000 -0.00098 -0.00098 2.04309 R15 4.21642 0.00001 0.00000 0.11519 0.11374 4.33015 R16 2.02961 0.00000 0.00000 -0.00151 -0.00151 2.02810 R17 2.58931 -0.00006 0.00000 -0.01108 -0.01545 2.57385 R18 2.79817 0.00002 0.00000 0.00027 0.00011 2.79828 R19 2.01268 0.00001 0.00000 0.00140 0.00140 2.01408 R20 2.79821 0.00003 0.00000 0.02294 0.02225 2.82046 R21 2.01271 0.00001 0.00000 0.00371 0.00371 2.01643 R22 2.63457 -0.00003 0.00000 -0.01484 -0.01388 2.62069 R23 2.25206 -0.00002 0.00000 -0.00399 -0.00399 2.24807 R24 2.63448 0.00000 0.00000 0.00417 0.00547 2.63994 R25 2.25208 -0.00003 0.00000 -0.00178 -0.00178 2.25029 A1 2.07499 -0.00001 0.00000 -0.00531 -0.01019 2.06479 A2 2.08569 0.00000 0.00000 -0.00181 -0.00012 2.08557 A3 2.09478 0.00001 0.00000 0.01867 0.02043 2.11521 A4 2.07486 0.00000 0.00000 -0.00073 -0.00580 2.06906 A5 2.08571 0.00000 0.00000 -0.00112 0.00081 2.08651 A6 2.09494 0.00001 0.00000 -0.00504 -0.00263 2.09230 A7 2.09654 0.00001 0.00000 0.03448 0.02944 2.12598 A8 1.70921 0.00000 0.00000 -0.00294 -0.00196 1.70725 A9 2.08002 -0.00001 0.00000 -0.01393 -0.01377 2.06625 A10 1.63913 0.00000 0.00000 -0.01503 -0.02119 1.61794 A11 2.03523 0.00000 0.00000 -0.02418 -0.01859 2.01664 A12 1.71712 0.00000 0.00000 0.02782 0.03172 1.74883 A13 1.96307 -0.00001 0.00000 -0.00476 -0.02217 1.94090 A14 1.86450 0.00001 0.00000 0.02816 0.03443 1.89892 A15 1.93123 0.00001 0.00000 -0.00578 -0.00158 1.92965 A16 1.89850 0.00000 0.00000 -0.00373 0.00241 1.90091 A17 1.93867 0.00000 0.00000 -0.00746 -0.00331 1.93535 A18 1.86328 0.00000 0.00000 -0.00498 -0.00772 1.85556 A19 1.96297 0.00000 0.00000 0.00096 -0.01785 1.94511 A20 1.89850 0.00000 0.00000 -0.00449 0.00170 1.90021 A21 1.93872 -0.00001 0.00000 -0.01152 -0.00673 1.93199 A22 1.86477 0.00001 0.00000 -0.00992 -0.00606 1.85871 A23 1.93111 0.00001 0.00000 0.01794 0.02540 1.95651 A24 1.86319 0.00000 0.00000 0.00700 0.00415 1.86734 A25 2.09699 0.00001 0.00000 -0.02429 -0.02910 2.06789 A26 1.70894 0.00001 0.00000 0.00688 0.00732 1.71626 A27 2.07995 -0.00001 0.00000 0.00287 0.00312 2.08307 A28 1.63844 0.00000 0.00000 0.01439 0.00888 1.64732 A29 2.03523 0.00000 0.00000 0.01847 0.02367 2.05891 A30 1.71711 0.00000 0.00000 -0.01417 -0.01059 1.70652 A31 1.87804 0.00000 0.00000 -0.00202 -0.01528 1.86276 A32 1.64778 0.00001 0.00000 -0.09056 -0.08336 1.56442 A33 1.55840 0.00000 0.00000 0.04280 0.04732 1.60572 A34 1.88807 -0.00002 0.00000 -0.00119 -0.00070 1.88737 A35 2.21560 0.00000 0.00000 -0.00484 -0.00661 2.20899 A36 2.10310 0.00001 0.00000 0.02293 0.02394 2.12704 A37 1.87841 0.00000 0.00000 0.00032 -0.01351 1.86491 A38 1.64733 0.00001 0.00000 0.11418 0.11932 1.76665 A39 1.55912 -0.00001 0.00000 -0.02110 -0.01432 1.54479 A40 1.88800 -0.00002 0.00000 -0.01680 -0.01458 1.87342 A41 2.21550 0.00000 0.00000 -0.00788 -0.01074 2.20477 A42 2.10296 0.00001 0.00000 -0.00922 -0.01160 2.09136 A43 1.85198 0.00005 0.00000 0.02655 0.02449 1.87648 A44 2.29253 0.00000 0.00000 -0.00722 -0.00616 2.28637 A45 2.13862 -0.00005 0.00000 -0.01938 -0.01841 2.12021 A46 1.93243 -0.00007 0.00000 -0.02864 -0.02781 1.90463 A47 1.85199 0.00005 0.00000 0.02103 0.01966 1.87165 A48 2.29249 0.00001 0.00000 0.00741 0.00811 2.30059 A49 2.13866 -0.00006 0.00000 -0.02840 -0.02774 2.11091 D1 0.00028 0.00000 0.00000 -0.12491 -0.12419 -0.12391 D2 -2.89088 0.00000 0.00000 -0.09360 -0.09209 -2.98297 D3 2.89122 0.00000 0.00000 -0.07098 -0.07158 2.81964 D4 0.00007 0.00000 0.00000 -0.03966 -0.03948 -0.03941 D5 -0.60028 0.00000 0.00000 0.00144 0.00423 -0.59605 D6 1.13087 0.00000 0.00000 0.01692 0.01205 1.14292 D7 2.95042 0.00000 0.00000 0.00523 0.00492 2.95534 D8 2.79330 0.00000 0.00000 -0.04975 -0.04620 2.74709 D9 -1.75874 0.00000 0.00000 -0.03427 -0.03838 -1.79712 D10 0.06081 0.00000 0.00000 -0.04597 -0.04552 0.01530 D11 0.60080 0.00000 0.00000 0.00337 0.00079 0.60159 D12 -1.13122 0.00001 0.00000 0.01478 0.02039 -1.11083 D13 -2.95095 0.00001 0.00000 -0.01228 -0.01175 -2.96271 D14 -2.79258 0.00000 0.00000 -0.02754 -0.03092 -2.82351 D15 1.75858 0.00000 0.00000 -0.01613 -0.01132 1.74726 D16 -0.06115 0.00000 0.00000 -0.04318 -0.04346 -0.10461 D17 -0.56645 0.00000 0.00000 0.24543 0.24481 -0.32164 D18 1.51533 0.00000 0.00000 0.25623 0.25670 1.77203 D19 -2.74600 0.00000 0.00000 0.26324 0.26643 -2.47957 D20 1.20529 0.00000 0.00000 0.23936 0.23454 1.43982 D21 -2.99611 0.00000 0.00000 0.25017 0.24642 -2.74969 D22 -0.97426 0.00000 0.00000 0.25717 0.25616 -0.71811 D23 2.97513 0.00000 0.00000 0.25881 0.25633 -3.05172 D24 -1.22626 0.00000 0.00000 0.26962 0.26822 -0.95805 D25 0.79558 0.00000 0.00000 0.27662 0.27795 1.07353 D26 0.98087 0.00000 0.00000 0.21977 0.22179 1.20267 D27 -0.95026 0.00002 0.00000 0.19560 0.19498 -0.75528 D28 -3.05395 0.00000 0.00000 0.20297 0.20188 -2.85208 D29 -1.13376 0.00000 0.00000 0.18805 0.19624 -0.93751 D30 -3.06489 0.00001 0.00000 0.16387 0.16943 -2.89546 D31 1.11460 -0.00001 0.00000 0.17124 0.17633 1.29093 D32 3.09624 0.00000 0.00000 0.21152 0.21509 -2.97186 D33 1.16510 0.00001 0.00000 0.18734 0.18828 1.35338 D34 -0.93859 0.00000 0.00000 0.19471 0.19517 -0.74342 D35 0.00184 -0.00001 0.00000 -0.34036 -0.33714 -0.33531 D36 2.06396 0.00000 0.00000 -0.35500 -0.35417 1.70979 D37 -2.17344 -0.00001 0.00000 -0.35589 -0.35200 -2.52543 D38 -2.06001 -0.00001 0.00000 -0.36999 -0.36779 -2.42780 D39 0.00212 0.00000 0.00000 -0.38463 -0.38482 -0.38271 D40 2.04790 -0.00001 0.00000 -0.38552 -0.38265 1.66526 D41 2.17730 0.00000 0.00000 -0.35732 -0.35793 1.81937 D42 -2.04376 0.00000 0.00000 -0.37196 -0.37496 -2.41872 D43 0.00203 0.00000 0.00000 -0.37285 -0.37279 -0.37076 D44 0.56363 0.00001 0.00000 0.24819 0.24786 0.81149 D45 -1.20747 0.00000 0.00000 0.23595 0.23966 -0.96781 D46 -2.97695 0.00000 0.00000 0.24129 0.24274 -2.73421 D47 -1.51828 0.00001 0.00000 0.25953 0.25967 -1.25860 D48 2.99381 0.00000 0.00000 0.24728 0.25147 -3.03790 D49 1.22433 0.00000 0.00000 0.25262 0.25456 1.47889 D50 2.74308 0.00000 0.00000 0.24751 0.24486 2.98795 D51 0.97198 0.00000 0.00000 0.23526 0.23666 1.20865 D52 -0.79750 -0.00001 0.00000 0.24060 0.23975 -0.55775 D53 -0.98189 0.00000 0.00000 0.21411 0.21161 -0.77028 D54 0.94942 -0.00002 0.00000 0.17909 0.18017 1.12959 D55 3.05320 0.00000 0.00000 0.20280 0.20355 -3.02643 D56 1.13302 0.00001 0.00000 0.19332 0.18489 1.31791 D57 3.06433 -0.00001 0.00000 0.15830 0.15345 -3.06541 D58 -1.11507 0.00000 0.00000 0.18201 0.17683 -0.93824 D59 -3.09712 0.00000 0.00000 0.21292 0.20920 -2.88792 D60 -1.16581 -0.00001 0.00000 0.17790 0.17775 -0.98806 D61 0.93798 0.00000 0.00000 0.20161 0.20113 1.13911 D62 0.00063 0.00000 0.00000 -0.24868 -0.24565 -0.24502 D63 1.76129 0.00001 0.00000 -0.12703 -0.12287 1.63842 D64 -1.79562 0.00000 0.00000 -0.21661 -0.21031 -2.00593 D65 -1.76043 -0.00001 0.00000 -0.14589 -0.14697 -1.90740 D66 0.00024 0.00000 0.00000 -0.02424 -0.02419 -0.02396 D67 2.72651 0.00000 0.00000 -0.11382 -0.11164 2.61487 D68 1.79564 0.00000 0.00000 -0.19518 -0.19821 1.59743 D69 -2.72688 0.00001 0.00000 -0.07352 -0.07544 -2.80231 D70 -0.00060 0.00001 0.00000 -0.16311 -0.16288 -0.16348 D71 -1.83546 0.00000 0.00000 0.05390 0.06220 -1.77327 D72 1.29537 0.00001 0.00000 0.05756 0.06447 1.35984 D73 0.08714 0.00000 0.00000 0.01725 0.01592 0.10307 D74 -3.06521 0.00001 0.00000 0.02091 0.01820 -3.04701 D75 2.84592 -0.00001 0.00000 0.05546 0.05605 2.90196 D76 -0.30644 0.00000 0.00000 0.05912 0.05832 -0.24811 D77 1.83529 0.00000 0.00000 0.06185 0.05247 1.88776 D78 -1.29556 0.00000 0.00000 0.06702 0.05885 -1.23671 D79 -0.08753 -0.00001 0.00000 0.02176 0.02382 -0.06371 D80 3.06481 0.00000 0.00000 0.02693 0.03019 3.09501 D81 -2.84554 0.00000 0.00000 0.10394 0.10419 -2.74135 D82 0.30680 0.00000 0.00000 0.10912 0.11057 0.41737 D83 0.14639 0.00000 0.00000 -0.01346 -0.01636 0.13002 D84 -3.00478 0.00000 0.00000 -0.01801 -0.02195 -3.02672 D85 -0.14625 0.00000 0.00000 -0.00064 0.00201 -0.14424 D86 3.00493 -0.00001 0.00000 -0.00413 -0.00020 3.00473 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.782491 0.001800 NO RMS Displacement 0.182364 0.001200 NO Predicted change in Energy= 1.273665D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.338985 -1.658176 -2.642920 2 6 0 -4.418072 -0.266625 -2.696370 3 6 0 -4.840039 0.324333 -3.867061 4 6 0 -5.891381 -0.326560 -4.764272 5 6 0 -6.038854 -1.844258 -4.449412 6 6 0 -4.824349 -2.378513 -3.704699 7 6 0 -3.325367 -1.681910 -5.291645 8 6 0 -3.194257 -0.334452 -5.142398 9 6 0 -2.022071 -0.097813 -4.249309 10 8 0 -1.554452 -1.336699 -3.837321 11 6 0 -2.234276 -2.337818 -4.535321 12 1 0 -3.747977 -2.124551 -1.878985 13 1 0 -3.916926 0.320776 -1.951562 14 1 0 -4.742333 1.390035 -3.965566 15 1 0 -6.845272 0.161763 -4.596029 16 1 0 -5.649804 -0.170612 -5.807765 17 1 0 -6.890933 -1.985279 -3.791026 18 1 0 -6.241075 -2.403854 -5.352106 19 1 0 -4.620223 -3.430478 -3.763982 20 1 0 -3.854891 -2.186320 -6.066962 21 1 0 -3.481215 0.410756 -5.850147 22 8 0 -1.513421 0.912282 -3.880263 23 8 0 -1.903204 -3.478304 -4.447588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394821 0.000000 3 C 2.383258 1.377608 0.000000 4 C 2.946739 2.539774 1.527733 0.000000 5 C 2.487488 2.861645 2.545402 1.557013 0.000000 6 C 1.371801 2.375259 2.707763 2.543966 1.521529 7 C 2.836147 3.151584 2.889408 2.949495 2.845825 8 C 3.051235 2.735941 2.183823 2.723513 3.294158 9 C 3.222314 2.860233 2.874937 3.910124 4.384593 10 O 3.046894 3.262996 3.681711 4.548469 4.554353 11 C 2.910824 3.527115 3.784656 4.179951 3.837421 12 H 1.072564 2.137530 3.337975 4.018935 3.454530 13 H 2.138308 1.072812 2.126332 3.496978 3.928002 14 H 3.347189 2.111996 1.074696 2.214711 3.517915 15 H 3.661733 3.111835 2.139809 1.084746 2.167008 16 H 3.734613 3.347709 2.160329 1.082385 2.190336 17 H 2.817371 3.204229 3.089700 2.167408 1.086000 18 H 3.393180 3.865749 3.407530 2.187003 1.081156 19 H 2.115876 3.345239 3.762652 3.500104 2.235715 20 H 3.498192 3.919603 3.480439 3.050082 2.739191 21 H 3.911848 3.358996 2.405515 2.744387 3.686280 22 O 4.015232 3.350884 3.378203 4.634948 5.329352 23 O 3.535919 4.439167 4.839634 5.093067 4.446764 6 7 8 9 10 6 C 0.000000 7 C 2.291418 0.000000 8 C 2.983683 1.362023 0.000000 9 C 3.653895 2.300958 1.492523 0.000000 10 O 3.434412 2.317405 2.323076 1.386809 0.000000 11 C 2.720306 1.480784 2.302950 2.268139 1.396998 12 H 2.134550 3.467099 3.763100 3.564387 3.044231 13 H 3.344109 3.939143 3.336616 3.007546 3.447404 14 H 3.778456 3.633610 2.599101 3.113523 4.196916 15 H 3.366244 4.033948 3.724871 4.842609 5.551018 16 H 3.158969 2.820178 2.549366 3.948990 4.691941 17 H 2.105435 3.880354 4.268120 5.241980 5.375948 18 H 2.172949 3.004365 3.689106 4.932948 5.039626 19 H 1.073226 2.658551 3.676790 4.253539 3.713252 20 H 2.560678 1.065806 2.172711 3.320385 3.314389 21 H 3.766561 2.171512 1.067047 2.224955 3.288994 22 O 4.671445 3.464820 2.443878 1.189627 2.249765 23 O 3.208506 2.441723 3.468917 3.388387 2.254002 11 12 13 14 15 11 C 0.000000 12 H 3.064783 0.000000 13 H 4.071270 2.452231 0.000000 14 H 4.529002 4.206529 2.425041 0.000000 15 H 5.245272 4.711984 3.948886 2.515649 0.000000 16 H 4.240486 4.782273 4.256128 2.579306 1.734336 17 H 4.728923 3.681504 4.188822 4.004958 2.293447 18 H 4.089736 4.284404 4.938519 4.308400 2.742097 19 H 2.735254 2.453461 4.225092 4.826271 4.306662 20 H 2.235010 4.189797 4.819325 4.241902 4.076704 21 H 3.292155 4.719012 3.923889 2.470030 3.598845 22 O 3.392916 4.268573 3.137931 3.265180 5.431781 23 O 1.190804 3.439994 4.971743 5.656299 6.139720 16 17 18 19 20 16 H 0.000000 17 H 2.983396 0.000000 18 H 2.354696 1.741979 0.000000 19 H 3.982940 2.691738 2.490634 0.000000 20 H 2.711452 3.799717 2.500443 2.727156 0.000000 21 H 2.245565 4.648348 3.973273 4.517135 2.632764 22 O 4.690159 6.109129 5.959345 5.340909 4.457070 23 O 5.179567 5.247631 4.559575 2.802106 2.846169 21 22 23 21 H 0.000000 22 O 2.829167 0.000000 23 O 4.425164 4.444214 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.762913 -0.422512 1.525546 2 6 0 -0.918234 0.948251 1.319612 3 6 0 -1.344356 1.384290 0.084260 4 6 0 -2.335937 0.580677 -0.755348 5 6 0 -2.405980 -0.900314 -0.279899 6 6 0 -1.181742 -1.279889 0.539988 7 6 0 0.313615 -0.672230 -1.086437 8 6 0 0.365708 0.688790 -1.082376 9 6 0 1.501127 1.087833 -0.199645 10 8 0 2.027153 -0.070265 0.352935 11 6 0 1.421178 -1.178463 -0.243967 12 1 0 -0.165271 -0.768858 2.346071 13 1 0 -0.468640 1.640497 2.004876 14 1 0 -1.303946 2.437070 -0.127859 15 1 0 -3.319350 1.028042 -0.658214 16 1 0 -2.078509 0.637194 -1.805155 17 1 0 -3.264389 -1.018912 0.374673 18 1 0 -2.554971 -1.564593 -1.119800 19 1 0 -0.917865 -2.318484 0.599150 20 1 0 -0.168206 -1.287039 -1.811558 21 1 0 0.054647 1.335580 -1.871992 22 8 0 1.943625 2.159601 0.066290 23 8 0 1.813186 -2.281723 -0.026798 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2449621 0.8844397 0.6735009 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.2144192147 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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. NBasis= 137 RedAO= T EigKep= 3.06D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\new\Files\endo_opt+freq_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999201 0.039881 0.001497 0.002047 Ang= 4.58 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+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. Keep R1 ints in memory in canonical form, NReq=46075041. 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) = -605.606692662 A.U. after 16 cycles NFock= 16 Conv=0.38D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004269020 -0.003048244 -0.001352658 2 6 0.001432747 0.000247546 -0.004670618 3 6 -0.002773696 0.004118351 0.000810920 4 6 0.000232540 -0.002680479 0.002167678 5 6 0.001891364 0.003180022 0.000068502 6 6 0.000262629 -0.001307197 0.001751567 7 6 0.002320291 -0.007817981 0.004600189 8 6 0.006169066 0.006851731 -0.000769404 9 6 0.001057629 0.006866426 0.003940446 10 8 -0.010019764 0.001308465 -0.008312522 11 6 0.002097409 -0.007666710 0.001991519 12 1 0.000218774 -0.000642630 -0.001531490 13 1 -0.000396713 0.000483496 -0.000914571 14 1 0.000773944 -0.000092965 -0.000443446 15 1 0.000883237 0.000354256 0.002420127 16 1 -0.000200723 0.000669661 0.000434490 17 1 0.000502994 0.000213392 -0.000177197 18 1 0.002170544 -0.000809635 -0.000116993 19 1 -0.000989786 -0.000224649 -0.000136740 20 1 0.001911974 -0.001712822 0.001263094 21 1 -0.000872689 0.000705605 0.002264121 22 8 -0.000306155 0.005964164 -0.001003497 23 8 -0.002096597 -0.004959802 -0.002283520 ------------------------------------------------------------------- Cartesian Forces: Max 0.010019764 RMS 0.003159892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011847825 RMS 0.002244103 Search for a saddle point. Step number 29 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05155 0.00144 0.00544 0.01187 0.01336 Eigenvalues --- 0.01569 0.01769 0.01778 0.02109 0.02367 Eigenvalues --- 0.02927 0.03050 0.03595 0.03767 0.04399 Eigenvalues --- 0.04880 0.05173 0.05236 0.05613 0.05951 Eigenvalues --- 0.06709 0.07223 0.07284 0.07529 0.07743 Eigenvalues --- 0.08182 0.08285 0.09497 0.09933 0.10941 Eigenvalues --- 0.11014 0.12506 0.13044 0.14362 0.15410 Eigenvalues --- 0.15760 0.19916 0.22567 0.24327 0.24461 Eigenvalues --- 0.24923 0.25708 0.26260 0.28345 0.29017 Eigenvalues --- 0.32726 0.35513 0.35528 0.35775 0.35784 Eigenvalues --- 0.35808 0.35817 0.36024 0.36035 0.37108 Eigenvalues --- 0.37118 0.38971 0.39120 0.43206 0.44817 Eigenvalues --- 0.47408 1.10358 1.105491000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R15 R7 D67 D69 R1 1 0.56938 0.56636 0.14745 -0.14693 0.13876 D14 D11 D82 D8 D76 1 -0.12972 -0.12713 -0.12440 0.11871 0.11639 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.17491 0.13876 0.00039 -0.05155 2 R2 0.14983 -0.08622 0.00247 0.00144 3 R3 0.00018 0.00110 -0.00150 0.00544 4 R4 0.13064 -0.08847 -0.00024 0.01187 5 R5 0.00021 0.00188 0.00108 0.01336 6 R6 -0.02226 0.00270 -0.00106 0.01569 7 R7 -0.68162 0.56636 -0.00026 0.01769 8 R8 -0.00057 -0.00090 -0.00060 0.01778 9 R9 0.00134 0.00771 0.00011 0.02109 10 R10 0.00035 -0.00178 0.00217 0.02367 11 R11 -0.00019 0.00164 0.00002 0.02927 12 R12 -0.02804 0.00158 -0.00028 0.03050 13 R13 0.00049 0.00186 0.00056 0.03595 14 R14 -0.00032 -0.00001 0.00070 0.03767 15 R15 -0.54383 0.56938 0.00148 0.04399 16 R16 -0.00073 -0.00047 0.00017 0.04880 17 R17 0.14517 -0.11216 0.00028 0.05173 18 R18 -0.03364 0.00383 0.00039 0.05236 19 R19 -0.00179 -0.00505 -0.00023 0.05613 20 R20 -0.02539 0.00628 -0.00131 0.05951 21 R21 -0.00165 -0.00568 -0.00298 0.06709 22 R22 0.00594 -0.00252 0.00006 0.07223 23 R23 0.00003 -0.00178 0.00098 0.07284 24 R24 0.00306 0.00008 0.00109 0.07529 25 R25 0.00016 -0.00236 0.00001 0.07743 26 A1 0.03663 0.01376 0.00075 0.08182 27 A2 -0.01082 -0.01896 -0.00156 0.08285 28 A3 -0.02750 0.00481 0.00248 0.09497 29 A4 0.01741 0.01012 -0.00149 0.09933 30 A5 -0.00150 -0.01517 -0.00279 0.10941 31 A6 -0.01925 0.00502 -0.00094 0.11014 32 A7 -0.02668 0.03202 0.00126 0.12506 33 A8 -0.02990 -0.03880 0.00278 0.13044 34 A9 0.02708 0.00365 -0.00059 0.14362 35 A10 0.01396 -0.06027 -0.00100 0.15410 36 A11 0.01294 0.00879 -0.00210 0.15760 37 A12 -0.01794 -0.00833 0.00165 0.19916 38 A13 0.01848 0.00928 0.00446 0.22567 39 A14 0.00264 -0.00676 0.00035 0.24327 40 A15 -0.01629 0.01308 -0.00679 0.24461 41 A16 -0.00145 -0.00950 -0.00007 0.24923 42 A17 -0.00323 0.00094 0.00336 0.25708 43 A18 -0.00075 -0.00843 0.01730 0.26260 44 A19 0.01512 0.02788 0.00020 0.28345 45 A20 -0.00600 -0.01211 -0.00294 0.29017 46 A21 0.00398 -0.00375 -0.00258 0.32726 47 A22 0.01131 -0.00812 -0.00027 0.35513 48 A23 -0.02346 0.00038 0.00009 0.35528 49 A24 -0.00105 -0.00648 -0.00052 0.35775 50 A25 -0.04123 0.03335 -0.00132 0.35784 51 A26 -0.07427 -0.04467 -0.00036 0.35808 52 A27 0.02781 0.00832 0.00056 0.35817 53 A28 -0.04069 -0.04294 -0.00002 0.36024 54 A29 0.02758 0.00382 -0.00029 0.36035 55 A30 0.07911 -0.02468 -0.00011 0.37108 56 A31 0.08756 -0.02809 -0.00083 0.37118 57 A32 -0.04526 -0.06546 0.00973 0.38971 58 A33 -0.07171 -0.05288 -0.00025 0.39120 59 A34 -0.01092 0.01793 -0.01007 0.43206 60 A35 0.02017 0.02194 0.00093 0.44817 61 A36 0.00259 0.01414 0.01018 0.47408 62 A37 -0.01757 -0.00066 -0.00034 1.10358 63 A38 0.03117 -0.07830 0.00629 1.10549 64 A39 -0.03020 -0.04683 0.000001000.00000 65 A40 -0.03528 0.01798 0.000001000.00000 66 A41 0.01596 0.02066 0.000001000.00000 67 A42 0.03253 0.02372 0.000001000.00000 68 A43 0.02900 -0.01136 0.000001000.00000 69 A44 -0.02715 0.00426 0.000001000.00000 70 A45 -0.00182 0.00734 0.000001000.00000 71 A46 -0.00254 -0.00757 0.000001000.00000 72 A47 0.01815 -0.00966 0.000001000.00000 73 A48 -0.02103 0.00396 0.000001000.00000 74 A49 0.00290 0.00571 0.000001000.00000 75 D1 -0.00579 0.00412 0.000001000.00000 76 D2 0.01040 0.00337 0.000001000.00000 77 D3 -0.01832 0.00254 0.000001000.00000 78 D4 -0.00213 0.00179 0.000001000.00000 79 D5 0.03199 0.11432 0.000001000.00000 80 D6 -0.06797 0.04673 0.000001000.00000 81 D7 -0.01201 -0.00755 0.000001000.00000 82 D8 0.04259 0.11871 0.000001000.00000 83 D9 -0.05737 0.05112 0.000001000.00000 84 D10 -0.00141 -0.00316 0.000001000.00000 85 D11 -0.03191 -0.12713 0.000001000.00000 86 D12 -0.02326 -0.03710 0.000001000.00000 87 D13 0.00774 -0.00504 0.000001000.00000 88 D14 -0.04518 -0.12972 0.000001000.00000 89 D15 -0.03653 -0.03969 0.000001000.00000 90 D16 -0.00553 -0.00763 0.000001000.00000 91 D17 0.04667 0.11169 0.000001000.00000 92 D18 0.05796 0.10130 0.000001000.00000 93 D19 0.04938 0.09455 0.000001000.00000 94 D20 0.01559 0.03232 0.000001000.00000 95 D21 0.02688 0.02193 0.000001000.00000 96 D22 0.01831 0.01518 0.000001000.00000 97 D23 0.00451 -0.00580 0.000001000.00000 98 D24 0.01580 -0.01618 0.000001000.00000 99 D25 0.00723 -0.02294 0.000001000.00000 100 D26 -0.00717 0.01722 0.000001000.00000 101 D27 0.02478 0.02965 0.000001000.00000 102 D28 -0.00468 0.02208 0.000001000.00000 103 D29 0.02163 0.00180 0.000001000.00000 104 D30 0.05359 0.01423 0.000001000.00000 105 D31 0.02412 0.00666 0.000001000.00000 106 D32 0.00777 0.00752 0.000001000.00000 107 D33 0.03973 0.01995 0.000001000.00000 108 D34 0.01027 0.01238 0.000001000.00000 109 D35 -0.02917 -0.00563 0.000001000.00000 110 D36 -0.01017 -0.00671 0.000001000.00000 111 D37 -0.01275 -0.02406 0.000001000.00000 112 D38 -0.04292 0.00312 0.000001000.00000 113 D39 -0.02392 0.00204 0.000001000.00000 114 D40 -0.02650 -0.01530 0.000001000.00000 115 D41 -0.03929 0.01851 0.000001000.00000 116 D42 -0.02029 0.01743 0.000001000.00000 117 D43 -0.02287 0.00009 0.000001000.00000 118 D44 -0.02140 -0.10863 0.000001000.00000 119 D45 0.09550 -0.03902 0.000001000.00000 120 D46 0.02235 0.01249 0.000001000.00000 121 D47 -0.02938 -0.10443 0.000001000.00000 122 D48 0.08752 -0.03482 0.000001000.00000 123 D49 0.01436 0.01669 0.000001000.00000 124 D50 -0.02237 -0.09193 0.000001000.00000 125 D51 0.09453 -0.02232 0.000001000.00000 126 D52 0.02137 0.02918 0.000001000.00000 127 D53 0.04061 -0.01144 0.000001000.00000 128 D54 0.02327 -0.01598 0.000001000.00000 129 D55 0.02316 -0.00502 0.000001000.00000 130 D56 -0.02304 0.00597 0.000001000.00000 131 D57 -0.04037 0.00143 0.000001000.00000 132 D58 -0.04048 0.01240 0.000001000.00000 133 D59 0.01001 -0.00269 0.000001000.00000 134 D60 -0.00733 -0.00723 0.000001000.00000 135 D61 -0.00744 0.00374 0.000001000.00000 136 D62 -0.03848 0.01809 0.000001000.00000 137 D63 -0.02559 -0.06300 0.000001000.00000 138 D64 0.00839 0.07115 0.000001000.00000 139 D65 -0.01613 0.09439 0.000001000.00000 140 D66 -0.00324 0.01329 0.000001000.00000 141 D67 0.03074 0.14745 0.000001000.00000 142 D68 -0.04999 -0.06584 0.000001000.00000 143 D69 -0.03710 -0.14693 0.000001000.00000 144 D70 -0.00312 -0.01277 0.000001000.00000 145 D71 -0.06740 0.01301 0.000001000.00000 146 D72 -0.06628 0.01364 0.000001000.00000 147 D73 0.00861 -0.03729 0.000001000.00000 148 D74 0.00973 -0.03667 0.000001000.00000 149 D75 0.04516 0.11576 0.000001000.00000 150 D76 0.04628 0.11639 0.000001000.00000 151 D77 -0.02158 -0.01209 0.000001000.00000 152 D78 -0.02386 -0.02871 0.000001000.00000 153 D79 -0.00324 0.01510 0.000001000.00000 154 D80 -0.00553 -0.00152 0.000001000.00000 155 D81 -0.03070 -0.10777 0.000001000.00000 156 D82 -0.03299 -0.12440 0.000001000.00000 157 D83 0.00937 -0.04051 0.000001000.00000 158 D84 0.01106 -0.02581 0.000001000.00000 159 D85 -0.01132 0.04899 0.000001000.00000 160 D86 -0.01215 0.04845 0.000001000.00000 RFO step: Lambda0=2.939125694D-06 Lambda=-4.37805091D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05171793 RMS(Int)= 0.00114436 Iteration 2 RMS(Cart)= 0.00158134 RMS(Int)= 0.00036848 Iteration 3 RMS(Cart)= 0.00000118 RMS(Int)= 0.00036848 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036848 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63583 0.00373 0.00000 0.00364 0.00357 2.63940 R2 2.59233 -0.00404 0.00000 -0.00604 -0.00619 2.58614 R3 2.02685 -0.00069 0.00000 -0.00159 -0.00159 2.02526 R4 2.60330 -0.00253 0.00000 -0.00794 -0.00787 2.59543 R5 2.02732 -0.00056 0.00000 -0.00141 -0.00141 2.02591 R6 2.88700 -0.00291 0.00000 -0.01414 -0.01419 2.87280 R7 4.12683 -0.00025 0.00000 0.03099 0.03090 4.15773 R8 2.03088 0.00002 0.00000 -0.00054 -0.00054 2.03034 R9 2.94233 -0.00088 0.00000 -0.00437 -0.00395 2.93838 R10 2.04987 -0.00024 0.00000 -0.00019 -0.00019 2.04968 R11 2.04541 -0.00037 0.00000 -0.00121 -0.00121 2.04420 R12 2.87527 -0.00259 0.00000 -0.01038 -0.01008 2.86519 R13 2.05224 -0.00053 0.00000 -0.00152 -0.00152 2.05073 R14 2.04309 0.00011 0.00000 0.00058 0.00058 2.04367 R15 4.33015 -0.00095 0.00000 -0.06989 -0.07002 4.26014 R16 2.02810 0.00004 0.00000 0.00038 0.00038 2.02848 R17 2.57385 0.01185 0.00000 0.02380 0.02355 2.59741 R18 2.79828 -0.00372 0.00000 -0.00776 -0.00773 2.79055 R19 2.01408 -0.00106 0.00000 -0.00233 -0.00233 2.01175 R20 2.82046 -0.00419 0.00000 -0.01951 -0.01955 2.80091 R21 2.01643 -0.00077 0.00000 -0.00328 -0.00328 2.01314 R22 2.62069 0.00383 0.00000 0.01322 0.01321 2.63390 R23 2.24807 0.00462 0.00000 0.00416 0.00416 2.25223 R24 2.63994 0.00283 0.00000 0.00006 0.00009 2.64003 R25 2.25029 0.00400 0.00000 0.00333 0.00333 2.25363 A1 2.06479 0.00054 0.00000 0.00477 0.00405 2.06885 A2 2.08557 0.00100 0.00000 0.00273 0.00266 2.08823 A3 2.11521 -0.00159 0.00000 -0.01492 -0.01494 2.10027 A4 2.06906 0.00138 0.00000 0.01062 0.01025 2.07930 A5 2.08651 0.00052 0.00000 0.00221 0.00219 2.08870 A6 2.09230 -0.00159 0.00000 -0.00649 -0.00643 2.08587 A7 2.12598 -0.00240 0.00000 -0.01120 -0.01146 2.11452 A8 1.70725 -0.00143 0.00000 -0.01359 -0.01349 1.69376 A9 2.06625 0.00165 0.00000 0.01055 0.01031 2.07655 A10 1.61794 0.00174 0.00000 0.00622 0.00541 1.62335 A11 2.01664 0.00082 0.00000 0.00737 0.00786 2.02450 A12 1.74883 -0.00057 0.00000 -0.00956 -0.00911 1.73972 A13 1.94090 0.00131 0.00000 0.01406 0.01293 1.95383 A14 1.89892 -0.00125 0.00000 -0.01744 -0.01687 1.88205 A15 1.92965 -0.00085 0.00000 -0.00478 -0.00474 1.92491 A16 1.90091 0.00015 0.00000 -0.00032 0.00004 1.90095 A17 1.93535 -0.00009 0.00000 0.00212 0.00251 1.93786 A18 1.85556 0.00069 0.00000 0.00551 0.00526 1.86082 A19 1.94511 0.00178 0.00000 0.01376 0.01287 1.95799 A20 1.90021 -0.00102 0.00000 -0.00826 -0.00775 1.89246 A21 1.93199 0.00059 0.00000 0.00842 0.00853 1.94053 A22 1.85871 -0.00076 0.00000 -0.00632 -0.00633 1.85239 A23 1.95651 -0.00149 0.00000 -0.01279 -0.01233 1.94418 A24 1.86734 0.00079 0.00000 0.00411 0.00394 1.87127 A25 2.06789 -0.00180 0.00000 -0.00282 -0.00323 2.06467 A26 1.71626 -0.00048 0.00000 -0.00225 -0.00229 1.71397 A27 2.08307 0.00100 0.00000 0.00361 0.00366 2.08673 A28 1.64732 0.00077 0.00000 0.00949 0.00920 1.65652 A29 2.05891 0.00079 0.00000 -0.00408 -0.00375 2.05516 A30 1.70652 -0.00031 0.00000 0.00084 0.00116 1.70768 A31 1.86276 -0.00046 0.00000 0.01960 0.01824 1.88100 A32 1.56442 -0.00065 0.00000 0.02174 0.02236 1.58678 A33 1.60572 0.00021 0.00000 -0.02092 -0.02059 1.58513 A34 1.88737 0.00274 0.00000 0.00832 0.00814 1.89551 A35 2.20899 -0.00032 0.00000 0.00426 0.00425 2.21323 A36 2.12704 -0.00221 0.00000 -0.01955 -0.01948 2.10756 A37 1.86491 -0.00108 0.00000 -0.00146 -0.00249 1.86241 A38 1.76665 -0.00118 0.00000 -0.04469 -0.04455 1.72210 A39 1.54479 0.00021 0.00000 -0.00629 -0.00558 1.53922 A40 1.87342 0.00203 0.00000 0.01086 0.01105 1.88446 A41 2.20477 0.00038 0.00000 0.01464 0.01403 2.21880 A42 2.09136 -0.00156 0.00000 -0.00102 -0.00194 2.08942 A43 1.87648 -0.00767 0.00000 -0.02796 -0.02806 1.84842 A44 2.28637 -0.00052 0.00000 0.00255 0.00259 2.28896 A45 2.12021 0.00820 0.00000 0.02551 0.02555 2.14576 A46 1.90463 0.01101 0.00000 0.03694 0.03701 1.94163 A47 1.87165 -0.00803 0.00000 -0.02840 -0.02839 1.84327 A48 2.30059 -0.00078 0.00000 -0.00538 -0.00539 2.29520 A49 2.11091 0.00882 0.00000 0.03376 0.03374 2.14465 D1 -0.12391 0.00098 0.00000 0.05872 0.05896 -0.06496 D2 -2.98297 0.00002 0.00000 0.03499 0.03529 -2.94768 D3 2.81964 0.00046 0.00000 0.01578 0.01567 2.83531 D4 -0.03941 -0.00050 0.00000 -0.00796 -0.00800 -0.04741 D5 -0.59605 0.00031 0.00000 -0.02110 -0.02088 -0.61693 D6 1.14292 0.00051 0.00000 -0.01203 -0.01228 1.13064 D7 2.95534 0.00014 0.00000 -0.01138 -0.01127 2.94407 D8 2.74709 0.00053 0.00000 0.02047 0.02061 2.76770 D9 -1.79712 0.00072 0.00000 0.02954 0.02921 -1.76791 D10 0.01530 0.00035 0.00000 0.03019 0.03022 0.04552 D11 0.60159 -0.00141 0.00000 -0.02636 -0.02645 0.57514 D12 -1.11083 -0.00203 0.00000 -0.02250 -0.02181 -1.13264 D13 -2.96271 -0.00099 0.00000 -0.00623 -0.00591 -2.96862 D14 -2.82351 -0.00009 0.00000 -0.00109 -0.00139 -2.82490 D15 1.74726 -0.00071 0.00000 0.00278 0.00324 1.75051 D16 -0.10461 0.00033 0.00000 0.01904 0.01914 -0.08547 D17 -0.32164 0.00020 0.00000 -0.04491 -0.04477 -0.36641 D18 1.77203 0.00038 0.00000 -0.04788 -0.04775 1.72428 D19 -2.47957 0.00000 0.00000 -0.05418 -0.05380 -2.53337 D20 1.43982 -0.00079 0.00000 -0.05896 -0.05921 1.38061 D21 -2.74969 -0.00060 0.00000 -0.06193 -0.06219 -2.81188 D22 -0.71811 -0.00098 0.00000 -0.06823 -0.06824 -0.78635 D23 -3.05172 -0.00043 0.00000 -0.06540 -0.06546 -3.11718 D24 -0.95805 -0.00024 0.00000 -0.06837 -0.06844 -1.02649 D25 1.07353 -0.00063 0.00000 -0.07467 -0.07449 0.99904 D26 1.20267 -0.00126 0.00000 -0.07006 -0.06952 1.13315 D27 -0.75528 -0.00264 0.00000 -0.06325 -0.06314 -0.81842 D28 -2.85208 -0.00099 0.00000 -0.05706 -0.05710 -2.90918 D29 -0.93751 0.00106 0.00000 -0.05789 -0.05694 -0.99445 D30 -2.89546 -0.00033 0.00000 -0.05108 -0.05056 -2.94602 D31 1.29093 0.00133 0.00000 -0.04489 -0.04453 1.24640 D32 -2.97186 -0.00010 0.00000 -0.06549 -0.06488 -3.03673 D33 1.35338 -0.00148 0.00000 -0.05868 -0.05850 1.29488 D34 -0.74342 0.00017 0.00000 -0.05249 -0.05246 -0.79588 D35 -0.33531 0.00054 0.00000 0.07404 0.07458 -0.26073 D36 1.70979 0.00003 0.00000 0.06926 0.06952 1.77930 D37 -2.52543 0.00071 0.00000 0.07418 0.07455 -2.45088 D38 -2.42780 0.00118 0.00000 0.08715 0.08749 -2.34031 D39 -0.38271 0.00067 0.00000 0.08238 0.08243 -0.30028 D40 1.66526 0.00136 0.00000 0.08730 0.08746 1.75272 D41 1.81937 0.00031 0.00000 0.07943 0.07961 1.89898 D42 -2.41872 -0.00020 0.00000 0.07466 0.07455 -2.34417 D43 -0.37076 0.00048 0.00000 0.07958 0.07958 -0.29117 D44 0.81149 -0.00122 0.00000 -0.05220 -0.05206 0.75943 D45 -0.96781 -0.00076 0.00000 -0.05448 -0.05402 -1.02183 D46 -2.73421 -0.00099 0.00000 -0.05998 -0.05975 -2.79396 D47 -1.25860 -0.00051 0.00000 -0.04597 -0.04588 -1.30448 D48 -3.03790 -0.00006 0.00000 -0.04825 -0.04784 -3.08574 D49 1.47889 -0.00028 0.00000 -0.05374 -0.05357 1.42531 D50 2.98795 -0.00021 0.00000 -0.04026 -0.04036 2.94758 D51 1.20865 0.00025 0.00000 -0.04254 -0.04232 1.16632 D52 -0.55775 0.00003 0.00000 -0.04803 -0.04805 -0.60580 D53 -0.77028 -0.00067 0.00000 -0.06192 -0.06220 -0.83248 D54 1.12959 0.00196 0.00000 -0.04446 -0.04413 1.08545 D55 -3.02643 -0.00028 0.00000 -0.06351 -0.06334 -3.08977 D56 1.31791 -0.00243 0.00000 -0.06318 -0.06395 1.25396 D57 -3.06541 0.00020 0.00000 -0.04572 -0.04588 -3.11130 D58 -0.93824 -0.00204 0.00000 -0.06477 -0.06509 -1.00334 D59 -2.88792 -0.00152 0.00000 -0.06533 -0.06573 -2.95365 D60 -0.98806 0.00111 0.00000 -0.04787 -0.04767 -1.03573 D61 1.13911 -0.00112 0.00000 -0.06692 -0.06688 1.07223 D62 -0.24502 0.00045 0.00000 0.07180 0.07248 -0.17254 D63 1.63842 -0.00049 0.00000 0.02530 0.02577 1.66419 D64 -2.00593 0.00087 0.00000 0.07469 0.07561 -1.93032 D65 -1.90740 0.00041 0.00000 0.03806 0.03811 -1.86929 D66 -0.02396 -0.00052 0.00000 -0.00843 -0.00860 -0.03256 D67 2.61487 0.00084 0.00000 0.04096 0.04124 2.65611 D68 1.59743 0.00016 0.00000 0.06252 0.06248 1.65991 D69 -2.80231 -0.00077 0.00000 0.01602 0.01577 -2.78654 D70 -0.16348 0.00058 0.00000 0.06541 0.06560 -0.09788 D71 -1.77327 0.00001 0.00000 -0.02334 -0.02272 -1.79599 D72 1.35984 0.00006 0.00000 -0.02724 -0.02670 1.33314 D73 0.10307 -0.00043 0.00000 0.00560 0.00541 0.10847 D74 -3.04701 -0.00039 0.00000 0.00170 0.00143 -3.04558 D75 2.90196 0.00021 0.00000 -0.01189 -0.01176 2.89021 D76 -0.24811 0.00026 0.00000 -0.01579 -0.01573 -0.26385 D77 1.88776 0.00005 0.00000 -0.00857 -0.00948 1.87828 D78 -1.23671 -0.00034 0.00000 -0.01541 -0.01619 -1.25290 D79 -0.06371 0.00104 0.00000 0.00794 0.00807 -0.05564 D80 3.09501 0.00065 0.00000 0.00110 0.00136 3.09636 D81 -2.74135 -0.00079 0.00000 -0.04269 -0.04249 -2.78384 D82 0.41737 -0.00117 0.00000 -0.04952 -0.04921 0.36816 D83 0.13002 -0.00037 0.00000 -0.00111 -0.00132 0.12870 D84 -3.02672 -0.00011 0.00000 0.00474 0.00449 -3.02223 D85 -0.14424 0.00015 0.00000 -0.00351 -0.00333 -0.14756 D86 3.00473 0.00015 0.00000 0.00006 0.00041 3.00514 Item Value Threshold Converged? Maximum Force 0.011848 0.000450 NO RMS Force 0.002244 0.000300 NO Maximum Displacement 0.216445 0.001800 NO RMS Displacement 0.051646 0.001200 NO Predicted change in Energy=-2.706279D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.356228 -1.683069 -2.660069 2 6 0 -4.387301 -0.287601 -2.710122 3 6 0 -4.822527 0.330876 -3.856599 4 6 0 -5.899388 -0.295517 -4.727850 5 6 0 -6.025523 -1.826236 -4.485416 6 6 0 -4.835131 -2.386524 -3.731829 7 6 0 -3.312455 -1.725172 -5.257032 8 6 0 -3.196665 -0.358407 -5.168936 9 6 0 -2.049025 -0.052883 -4.282129 10 8 0 -1.581219 -1.283694 -3.825027 11 6 0 -2.223885 -2.341750 -4.472512 12 1 0 -3.770303 -2.173675 -1.908682 13 1 0 -3.860338 0.281882 -1.970307 14 1 0 -4.696042 1.393261 -3.955065 15 1 0 -6.843364 0.178477 -4.481491 16 1 0 -5.709028 -0.082080 -5.771101 17 1 0 -6.891574 -2.003692 -3.856036 18 1 0 -6.190150 -2.356627 -5.413396 19 1 0 -4.656012 -3.443034 -3.794632 20 1 0 -3.813676 -2.275075 -6.018414 21 1 0 -3.515991 0.361531 -5.886295 22 8 0 -1.562761 0.986032 -3.958609 23 8 0 -1.890790 -3.479297 -4.341161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396711 0.000000 3 C 2.388534 1.373443 0.000000 4 C 2.929566 2.521447 1.520223 0.000000 5 C 2.477687 2.864060 2.548675 1.554923 0.000000 6 C 1.368527 2.376955 2.720292 2.548923 1.516196 7 C 2.799187 3.115871 2.910131 3.002693 2.822471 8 C 3.064919 2.732836 2.200174 2.739201 3.259473 9 C 3.257571 2.827336 2.832076 3.883662 4.358744 10 O 3.036001 3.179514 3.621313 4.520858 4.525738 11 C 2.875013 3.464955 3.778256 4.214450 3.836454 12 H 1.071720 2.140155 3.342803 4.001023 3.441844 13 H 2.140727 1.072067 2.118090 3.477809 3.931662 14 H 3.355041 2.114357 1.074410 2.212964 3.523345 15 H 3.601219 3.063858 2.120731 1.084645 2.165122 16 H 3.751234 3.340478 2.149822 1.081742 2.189803 17 H 2.821545 3.244915 3.119482 2.159249 1.085198 18 H 3.376056 3.852119 3.393624 2.191504 1.081463 19 H 2.115320 3.347405 3.778090 3.510518 2.228627 20 H 3.453015 3.901781 3.533017 3.151888 2.728335 21 H 3.910873 3.356878 2.414051 2.730254 3.611999 22 O 4.075998 3.340491 3.326516 4.586985 5.301191 23 O 3.482943 4.368040 4.831905 5.133697 4.455271 6 7 8 9 10 6 C 0.000000 7 C 2.254367 0.000000 8 C 2.977097 1.374488 0.000000 9 C 3.675744 2.311546 1.482177 0.000000 10 O 3.436984 2.289698 2.296064 1.393801 0.000000 11 C 2.714631 1.476694 2.316238 2.303419 1.397046 12 H 2.122034 3.409139 3.775383 3.618537 3.042455 13 H 3.342690 3.889859 3.328913 2.955916 3.329474 14 H 3.788926 3.651583 2.605754 3.033975 4.109151 15 H 3.342787 4.085665 3.749566 4.804057 5.500824 16 H 3.198873 2.950860 2.598254 3.951393 4.719097 17 H 2.095459 3.853629 4.252414 5.238081 5.359032 18 H 2.159777 2.950307 3.607436 4.871952 4.991627 19 H 1.073425 2.625797 3.678768 4.304319 3.757395 20 H 2.506843 1.064574 2.185391 3.326682 3.282932 21 H 3.732782 2.189002 1.065310 2.212935 3.270923 22 O 4.704675 3.478212 2.437631 1.191831 2.273729 23 O 3.199153 2.436577 3.482884 3.430574 2.276598 11 12 13 14 15 11 C 0.000000 12 H 2.998814 0.000000 13 H 3.977745 2.457979 0.000000 14 H 4.508839 4.215176 2.423393 0.000000 15 H 5.262245 4.647114 3.900665 2.522661 0.000000 16 H 4.351857 4.801219 4.242188 2.549658 1.737154 17 H 4.720344 3.682854 4.238893 4.045919 2.270546 18 H 4.076364 4.262880 4.923882 4.291940 2.778828 19 H 2.754558 2.439787 4.223299 4.839121 4.286214 20 H 2.218489 4.111212 4.788254 4.300310 4.190592 21 H 3.313013 4.723701 3.931906 2.487295 3.616406 22 O 3.431518 4.365683 3.118979 3.159636 5.367525 23 O 1.192568 3.339787 4.862771 5.635631 6.158490 16 17 18 19 20 16 H 0.000000 17 H 2.959474 0.000000 18 H 2.352232 1.744112 0.000000 19 H 4.038723 2.659551 2.480777 0.000000 20 H 2.909080 3.771338 2.453636 2.649315 0.000000 21 H 2.240417 4.594648 3.842283 4.488810 2.656645 22 O 4.649464 6.111073 5.890882 5.404786 4.465896 23 O 5.307048 5.236468 4.571058 2.818947 2.821493 21 22 23 21 H 0.000000 22 O 2.814442 0.000000 23 O 4.447548 4.493675 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.769793 -0.514815 1.493191 2 6 0 -0.870212 0.870684 1.347902 3 6 0 -1.314557 1.387547 0.155528 4 6 0 -2.342015 0.649409 -0.687419 5 6 0 -2.395355 -0.866045 -0.343414 6 6 0 -1.192527 -1.312377 0.464572 7 6 0 0.323115 -0.677298 -1.078695 8 6 0 0.368212 0.696445 -1.081983 9 6 0 1.482226 1.119558 -0.200622 10 8 0 2.002844 -0.052040 0.346184 11 6 0 1.426527 -1.182891 -0.237575 12 1 0 -0.174030 -0.923020 2.285037 13 1 0 -0.386534 1.514949 2.055225 14 1 0 -1.239956 2.446030 -0.013009 15 1 0 -3.313117 1.089583 -0.488269 16 1 0 -2.143194 0.801860 -1.739747 17 1 0 -3.262970 -1.045255 0.283308 18 1 0 -2.515675 -1.465313 -1.235583 19 1 0 -0.959249 -2.360080 0.476488 20 1 0 -0.135442 -1.302174 -1.808472 21 1 0 0.026469 1.349185 -1.851416 22 8 0 1.909385 2.201527 0.058878 23 8 0 1.814015 -2.290369 -0.024121 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2351831 0.8978250 0.6737030 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.1879818146 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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. NBasis= 137 RedAO= T EigKep= 2.99D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\new\Files\endo_opt+freq_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999913 -0.013169 -0.001113 -0.000119 Ang= -1.51 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+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. Keep R1 ints in memory in canonical form, NReq=46075041. 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) = -605.608917201 A.U. after 13 cycles NFock= 13 Conv=0.80D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001825442 0.001425927 0.000786335 2 6 -0.000682891 -0.001086229 0.001503628 3 6 0.000177107 0.000001394 -0.000675488 4 6 -0.000406992 0.000072074 -0.000576522 5 6 -0.000780589 0.000322574 0.000020706 6 6 -0.000306256 -0.000023687 -0.001152010 7 6 -0.000917325 0.001680962 0.000064904 8 6 -0.000831360 -0.002542861 -0.001315406 9 6 -0.000266111 -0.002547733 -0.000931754 10 8 0.003288957 0.000289706 0.002747065 11 6 -0.001206234 0.003221135 -0.000779199 12 1 0.000052120 0.000375671 0.000511936 13 1 0.000178611 -0.000153325 0.000180938 14 1 0.000834628 -0.000234210 -0.000070233 15 1 0.000027521 -0.000253860 0.000820443 16 1 -0.000817217 0.000496004 -0.000213117 17 1 -0.000532389 -0.000748511 -0.000744416 18 1 0.000783150 0.000450410 -0.000301285 19 1 -0.000736967 -0.000055646 0.000089588 20 1 0.000401626 -0.000184385 -0.000795927 21 1 -0.001070187 -0.000362914 -0.000218866 22 8 0.000386920 -0.001906518 0.000255113 23 8 0.000598435 0.001764023 0.000793566 ------------------------------------------------------------------- Cartesian Forces: Max 0.003288957 RMS 0.001075427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003631134 RMS 0.000756665 Search for a saddle point. Step number 30 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05136 -0.00387 0.00531 0.01188 0.01344 Eigenvalues --- 0.01575 0.01768 0.01799 0.02105 0.02417 Eigenvalues --- 0.02931 0.03012 0.03601 0.03713 0.04397 Eigenvalues --- 0.04875 0.05161 0.05221 0.05614 0.05950 Eigenvalues --- 0.06733 0.07231 0.07355 0.07560 0.07853 Eigenvalues --- 0.08332 0.08396 0.09689 0.09945 0.10961 Eigenvalues --- 0.11090 0.12472 0.12942 0.14367 0.15462 Eigenvalues --- 0.15694 0.20012 0.22605 0.24456 0.24522 Eigenvalues --- 0.24924 0.25760 0.26781 0.28378 0.28989 Eigenvalues --- 0.32648 0.35513 0.35528 0.35776 0.35787 Eigenvalues --- 0.35808 0.35818 0.36024 0.36034 0.37108 Eigenvalues --- 0.37119 0.38901 0.39204 0.43267 0.44922 Eigenvalues --- 0.47527 1.10358 1.105751000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R15 R7 D69 D67 R1 1 0.56969 0.56578 -0.14843 0.14691 0.13943 D14 D11 D82 D8 D5 1 -0.13016 -0.12671 -0.12356 0.11970 0.11586 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.17513 0.13943 -0.00014 -0.05136 2 R2 0.14682 -0.08588 0.00280 -0.00387 3 R3 0.00009 0.00109 0.00026 0.00531 4 R4 0.13179 -0.08864 -0.00002 0.01188 5 R5 0.00013 0.00188 0.00003 0.01344 6 R6 -0.02569 0.00352 0.00003 0.01575 7 R7 -0.67787 0.56578 0.00004 0.01768 8 R8 -0.00064 -0.00089 0.00006 0.01799 9 R9 0.00180 0.00787 -0.00003 0.02105 10 R10 0.00037 -0.00176 -0.00035 0.02417 11 R11 -0.00028 0.00162 -0.00002 0.02931 12 R12 -0.02700 0.00043 0.00007 0.03012 13 R13 0.00043 0.00185 -0.00005 0.03601 14 R14 -0.00031 0.00002 -0.00014 0.03713 15 R15 -0.54731 0.56969 0.00004 0.04397 16 R16 -0.00076 -0.00048 -0.00003 0.04875 17 R17 0.14800 -0.11205 -0.00032 0.05161 18 R18 -0.03410 0.00326 0.00017 0.05221 19 R19 -0.00206 -0.00511 0.00007 0.05614 20 R20 -0.02742 0.00669 0.00023 0.05950 21 R21 -0.00198 -0.00570 0.00058 0.06733 22 R22 0.00646 -0.00232 -0.00017 0.07231 23 R23 0.00030 -0.00174 0.00022 0.07355 24 R24 0.00350 -0.00014 -0.00016 0.07560 25 R25 0.00038 -0.00230 0.00013 0.07853 26 A1 0.03526 0.01476 0.00003 0.08332 27 A2 -0.01017 -0.01913 0.00004 0.08396 28 A3 -0.02787 0.00412 0.00041 0.09689 29 A4 0.02051 0.00926 -0.00013 0.09945 30 A5 -0.00275 -0.01481 0.00036 0.10961 31 A6 -0.02067 0.00527 0.00030 0.11090 32 A7 -0.02698 0.03139 -0.00045 0.12472 33 A8 -0.02991 -0.04081 0.00019 0.12942 34 A9 0.02629 0.00415 -0.00001 0.14367 35 A10 0.01131 -0.05911 -0.00019 0.15462 36 A11 0.01487 0.00693 0.00074 0.15694 37 A12 -0.01880 -0.00784 -0.00041 0.20012 38 A13 0.01803 0.01168 -0.00152 0.22605 39 A14 0.00262 -0.00760 0.00010 0.24456 40 A15 -0.01689 0.01281 -0.00156 0.24522 41 A16 -0.00127 -0.01078 0.00007 0.24924 42 A17 -0.00218 0.00079 -0.00061 0.25760 43 A18 -0.00089 -0.00859 -0.00590 0.26781 44 A19 0.01866 0.02556 -0.00070 0.28378 45 A20 -0.00650 -0.01124 0.00071 0.28989 46 A21 0.00313 -0.00360 0.00042 0.32648 47 A22 0.00944 -0.00724 0.00012 0.35513 48 A23 -0.02436 0.00080 -0.00009 0.35528 49 A24 -0.00053 -0.00642 0.00022 0.35776 50 A25 -0.04071 0.03273 0.00050 0.35787 51 A26 -0.07739 -0.04387 0.00006 0.35808 52 A27 0.02945 0.00832 -0.00022 0.35818 53 A28 -0.04005 -0.04433 -0.00004 0.36024 54 A29 0.02654 0.00554 -0.00005 0.36034 55 A30 0.07958 -0.02440 -0.00006 0.37108 56 A31 0.08947 -0.02733 0.00021 0.37119 57 A32 -0.04306 -0.06773 -0.00272 0.38901 58 A33 -0.07806 -0.05140 -0.00077 0.39204 59 A34 -0.01223 0.02017 0.00379 0.43267 60 A35 0.02321 0.02172 -0.00094 0.44922 61 A36 0.00210 0.01490 -0.00351 0.47527 62 A37 -0.01576 -0.00258 -0.00003 1.10358 63 A38 0.02350 -0.07493 -0.00210 1.10575 64 A39 -0.02956 -0.04709 0.000001000.00000 65 A40 -0.03344 0.01618 0.000001000.00000 66 A41 0.01503 0.01956 0.000001000.00000 67 A42 0.03241 0.01958 0.000001000.00000 68 A43 0.02698 -0.01070 0.000001000.00000 69 A44 -0.02684 0.00370 0.000001000.00000 70 A45 -0.00011 0.00715 0.000001000.00000 71 A46 -0.00047 -0.00742 0.000001000.00000 72 A47 0.01732 -0.01082 0.000001000.00000 73 A48 -0.02179 0.00440 0.000001000.00000 74 A49 0.00447 0.00642 0.000001000.00000 75 D1 -0.00177 0.00279 0.000001000.00000 76 D2 0.01390 0.00322 0.000001000.00000 77 D3 -0.01836 0.00226 0.000001000.00000 78 D4 -0.00269 0.00269 0.000001000.00000 79 D5 0.03238 0.11586 0.000001000.00000 80 D6 -0.06832 0.04719 0.000001000.00000 81 D7 -0.01346 -0.00652 0.000001000.00000 82 D8 0.04649 0.11970 0.000001000.00000 83 D9 -0.05421 0.05103 0.000001000.00000 84 D10 0.00065 -0.00269 0.000001000.00000 85 D11 -0.03531 -0.12671 0.000001000.00000 86 D12 -0.02436 -0.03749 0.000001000.00000 87 D13 0.00861 -0.00463 0.000001000.00000 88 D14 -0.04827 -0.13016 0.000001000.00000 89 D15 -0.03732 -0.04093 0.000001000.00000 90 D16 -0.00435 -0.00807 0.000001000.00000 91 D17 0.04631 0.11487 0.000001000.00000 92 D18 0.05729 0.10367 0.000001000.00000 93 D19 0.04861 0.09599 0.000001000.00000 94 D20 0.01373 0.03494 0.000001000.00000 95 D21 0.02471 0.02374 0.000001000.00000 96 D22 0.01603 0.01606 0.000001000.00000 97 D23 0.00075 -0.00294 0.000001000.00000 98 D24 0.01173 -0.01415 0.000001000.00000 99 D25 0.00306 -0.02183 0.000001000.00000 100 D26 -0.00824 0.01666 0.000001000.00000 101 D27 0.02340 0.02868 0.000001000.00000 102 D28 -0.00596 0.02008 0.000001000.00000 103 D29 0.02134 0.00094 0.000001000.00000 104 D30 0.05298 0.01296 0.000001000.00000 105 D31 0.02361 0.00436 0.000001000.00000 106 D32 0.00638 0.00789 0.000001000.00000 107 D33 0.03802 0.01991 0.000001000.00000 108 D34 0.00865 0.01131 0.000001000.00000 109 D35 -0.02458 -0.00750 0.000001000.00000 110 D36 -0.00625 -0.00858 0.000001000.00000 111 D37 -0.00906 -0.02536 0.000001000.00000 112 D38 -0.03815 0.00176 0.000001000.00000 113 D39 -0.01982 0.00068 0.000001000.00000 114 D40 -0.02263 -0.01610 0.000001000.00000 115 D41 -0.03502 0.01832 0.000001000.00000 116 D42 -0.01669 0.01724 0.000001000.00000 117 D43 -0.01950 0.00046 0.000001000.00000 118 D44 -0.02527 -0.10719 0.000001000.00000 119 D45 0.09505 -0.03799 0.000001000.00000 120 D46 0.02083 0.01349 0.000001000.00000 121 D47 -0.03345 -0.10310 0.000001000.00000 122 D48 0.08687 -0.03390 0.000001000.00000 123 D49 0.01265 0.01758 0.000001000.00000 124 D50 -0.02571 -0.09166 0.000001000.00000 125 D51 0.09462 -0.02246 0.000001000.00000 126 D52 0.02039 0.02902 0.000001000.00000 127 D53 0.03838 -0.01044 0.000001000.00000 128 D54 0.02241 -0.01620 0.000001000.00000 129 D55 0.02126 -0.00446 0.000001000.00000 130 D56 -0.02596 0.00573 0.000001000.00000 131 D57 -0.04193 -0.00003 0.000001000.00000 132 D58 -0.04308 0.01170 0.000001000.00000 133 D59 0.00689 -0.00193 0.000001000.00000 134 D60 -0.00908 -0.00769 0.000001000.00000 135 D61 -0.01022 0.00404 0.000001000.00000 136 D62 -0.02856 0.01218 0.000001000.00000 137 D63 -0.02208 -0.06670 0.000001000.00000 138 D64 0.01712 0.06827 0.000001000.00000 139 D65 -0.01000 0.09082 0.000001000.00000 140 D66 -0.00351 0.01194 0.000001000.00000 141 D67 0.03568 0.14691 0.000001000.00000 142 D68 -0.04521 -0.06955 0.000001000.00000 143 D69 -0.03872 -0.14843 0.000001000.00000 144 D70 0.00047 -0.01346 0.000001000.00000 145 D71 -0.06865 0.01523 0.000001000.00000 146 D72 -0.06769 0.01525 0.000001000.00000 147 D73 0.00929 -0.03564 0.000001000.00000 148 D74 0.01025 -0.03562 0.000001000.00000 149 D75 0.04781 0.11494 0.000001000.00000 150 D76 0.04877 0.11496 0.000001000.00000 151 D77 -0.02080 -0.01253 0.000001000.00000 152 D78 -0.02391 -0.02883 0.000001000.00000 153 D79 -0.00357 0.01600 0.000001000.00000 154 D80 -0.00667 -0.00031 0.000001000.00000 155 D81 -0.03578 -0.10726 0.000001000.00000 156 D82 -0.03888 -0.12356 0.000001000.00000 157 D83 0.01037 -0.04132 0.000001000.00000 158 D84 0.01294 -0.02670 0.000001000.00000 159 D85 -0.01288 0.04922 0.000001000.00000 160 D86 -0.01350 0.04921 0.000001000.00000 RFO step: Lambda0=3.839577720D-07 Lambda=-5.39448600D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07429281 RMS(Int)= 0.00253281 Iteration 2 RMS(Cart)= 0.00341886 RMS(Int)= 0.00063337 Iteration 3 RMS(Cart)= 0.00000577 RMS(Int)= 0.00063335 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063335 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63940 -0.00166 0.00000 -0.00829 -0.00802 2.63138 R2 2.58614 0.00184 0.00000 0.01207 0.01221 2.59835 R3 2.02526 0.00022 0.00000 0.00173 0.00173 2.02699 R4 2.59543 0.00093 0.00000 0.00225 0.00237 2.59780 R5 2.02591 0.00013 0.00000 0.00091 0.00091 2.02682 R6 2.87280 0.00077 0.00000 0.00368 0.00386 2.87666 R7 4.15773 0.00039 0.00000 0.04598 0.04579 4.20351 R8 2.03034 -0.00013 0.00000 -0.00107 -0.00107 2.02927 R9 2.93838 -0.00011 0.00000 0.00662 0.00690 2.94528 R10 2.04968 0.00005 0.00000 0.00050 0.00050 2.05018 R11 2.04420 0.00016 0.00000 0.00089 0.00089 2.04509 R12 2.86519 0.00087 0.00000 0.00997 0.01005 2.87524 R13 2.05073 0.00012 0.00000 0.00040 0.00040 2.05112 R14 2.04367 -0.00008 0.00000 -0.00019 -0.00019 2.04348 R15 4.26014 0.00013 0.00000 -0.01894 -0.01909 4.24104 R16 2.02848 -0.00007 0.00000 0.00023 0.00023 2.02871 R17 2.59741 -0.00363 0.00000 -0.02050 -0.02138 2.57602 R18 2.79055 0.00068 0.00000 0.01082 0.01079 2.80134 R19 2.01175 0.00048 0.00000 0.00363 0.00363 2.01539 R20 2.80091 0.00149 0.00000 0.00940 0.00925 2.81016 R21 2.01314 0.00022 0.00000 0.00113 0.00113 2.01427 R22 2.63390 -0.00185 0.00000 -0.00937 -0.00914 2.62476 R23 2.25223 -0.00143 0.00000 -0.00296 -0.00296 2.24927 R24 2.64003 -0.00082 0.00000 -0.00793 -0.00769 2.63235 R25 2.25363 -0.00143 0.00000 -0.00365 -0.00365 2.24998 A1 2.06885 -0.00021 0.00000 0.00179 0.00121 2.07006 A2 2.08823 -0.00045 0.00000 -0.00700 -0.00679 2.08144 A3 2.10027 0.00066 0.00000 0.00751 0.00780 2.10807 A4 2.07930 -0.00015 0.00000 -0.00468 -0.00530 2.07401 A5 2.08870 -0.00027 0.00000 -0.00648 -0.00618 2.08252 A6 2.08587 0.00036 0.00000 0.00851 0.00875 2.09463 A7 2.11452 0.00045 0.00000 -0.00153 -0.00237 2.11215 A8 1.69376 0.00014 0.00000 0.01480 0.01467 1.70843 A9 2.07655 -0.00040 0.00000 -0.00448 -0.00427 2.07228 A10 1.62335 -0.00025 0.00000 0.00279 0.00226 1.62561 A11 2.02450 -0.00004 0.00000 0.00468 0.00534 2.02984 A12 1.73972 0.00010 0.00000 -0.01469 -0.01411 1.72561 A13 1.95383 -0.00014 0.00000 0.00576 0.00329 1.95712 A14 1.88205 0.00007 0.00000 -0.00777 -0.00728 1.87477 A15 1.92491 0.00004 0.00000 0.00142 0.00242 1.92734 A16 1.90095 0.00007 0.00000 -0.00135 -0.00024 1.90071 A17 1.93786 0.00001 0.00000 0.00153 0.00186 1.93972 A18 1.86082 -0.00004 0.00000 -0.00023 -0.00061 1.86021 A19 1.95799 -0.00045 0.00000 0.00374 0.00092 1.95891 A20 1.89246 0.00038 0.00000 0.01173 0.01246 1.90492 A21 1.94053 -0.00011 0.00000 -0.00756 -0.00674 1.93379 A22 1.85239 0.00009 0.00000 0.00667 0.00757 1.85996 A23 1.94418 0.00027 0.00000 -0.00708 -0.00640 1.93778 A24 1.87127 -0.00015 0.00000 -0.00664 -0.00702 1.86426 A25 2.06467 0.00041 0.00000 0.02361 0.02310 2.08777 A26 1.71397 -0.00006 0.00000 -0.00244 -0.00231 1.71166 A27 2.08673 -0.00020 0.00000 -0.00577 -0.00576 2.08098 A28 1.65652 -0.00003 0.00000 -0.00349 -0.00458 1.65194 A29 2.05516 -0.00022 0.00000 -0.01640 -0.01573 2.03943 A30 1.70768 0.00012 0.00000 0.00253 0.00309 1.71077 A31 1.88100 0.00020 0.00000 -0.00140 -0.00338 1.87762 A32 1.58678 0.00045 0.00000 0.03520 0.03645 1.62324 A33 1.58513 -0.00017 0.00000 -0.01008 -0.00935 1.57577 A34 1.89551 -0.00104 0.00000 -0.01661 -0.01658 1.87893 A35 2.21323 0.00017 0.00000 0.00215 0.00205 2.21528 A36 2.10756 0.00074 0.00000 0.00726 0.00718 2.11474 A37 1.86241 0.00041 0.00000 0.01578 0.01361 1.87603 A38 1.72210 0.00023 0.00000 -0.03626 -0.03522 1.68688 A39 1.53922 -0.00024 0.00000 0.00948 0.01049 1.54971 A40 1.88446 -0.00070 0.00000 -0.00243 -0.00219 1.88227 A41 2.21880 -0.00006 0.00000 -0.00739 -0.00761 2.21119 A42 2.08942 0.00063 0.00000 0.01359 0.01370 2.10311 A43 1.84842 0.00252 0.00000 0.02251 0.02203 1.87044 A44 2.28896 0.00024 0.00000 0.00396 0.00421 2.29317 A45 2.14576 -0.00276 0.00000 -0.02650 -0.02627 2.11949 A46 1.94163 -0.00362 0.00000 -0.03481 -0.03466 1.90697 A47 1.84327 0.00282 0.00000 0.03116 0.03086 1.87413 A48 2.29520 0.00020 0.00000 -0.00186 -0.00171 2.29349 A49 2.14465 -0.00302 0.00000 -0.02926 -0.02912 2.11553 D1 -0.06496 -0.00007 0.00000 0.01689 0.01691 -0.04805 D2 -2.94768 0.00017 0.00000 0.02706 0.02707 -2.92061 D3 2.83531 0.00002 0.00000 0.02855 0.02840 2.86371 D4 -0.04741 0.00026 0.00000 0.03873 0.03856 -0.00885 D5 -0.61693 -0.00012 0.00000 0.01569 0.01616 -0.60077 D6 1.13064 -0.00010 0.00000 0.01597 0.01507 1.14572 D7 2.94407 -0.00006 0.00000 0.01579 0.01566 2.95973 D8 2.76770 -0.00005 0.00000 0.00602 0.00658 2.77428 D9 -1.76791 -0.00003 0.00000 0.00630 0.00550 -1.76241 D10 0.04552 0.00001 0.00000 0.00612 0.00609 0.05160 D11 0.57514 0.00039 0.00000 0.02806 0.02768 0.60282 D12 -1.13264 0.00050 0.00000 0.01578 0.01630 -1.11634 D13 -2.96862 0.00041 0.00000 0.02532 0.02522 -2.94340 D14 -2.82490 0.00005 0.00000 0.01565 0.01519 -2.80971 D15 1.75051 0.00017 0.00000 0.00337 0.00380 1.75431 D16 -0.08547 0.00007 0.00000 0.01292 0.01273 -0.07274 D17 -0.36641 -0.00044 0.00000 -0.10395 -0.10428 -0.47069 D18 1.72428 -0.00039 0.00000 -0.10720 -0.10732 1.61696 D19 -2.53337 -0.00038 0.00000 -0.11113 -0.11089 -2.64427 D20 1.38061 -0.00035 0.00000 -0.08500 -0.08596 1.29466 D21 -2.81188 -0.00030 0.00000 -0.08824 -0.08900 -2.90088 D22 -0.78635 -0.00029 0.00000 -0.09218 -0.09257 -0.87892 D23 -3.11718 -0.00038 0.00000 -0.09934 -0.09983 3.06618 D24 -1.02649 -0.00033 0.00000 -0.10259 -0.10287 -1.12936 D25 0.99904 -0.00032 0.00000 -0.10652 -0.10644 0.89260 D26 1.13315 -0.00002 0.00000 -0.08443 -0.08460 1.04855 D27 -0.81842 0.00053 0.00000 -0.07236 -0.07234 -0.89076 D28 -2.90918 -0.00009 0.00000 -0.08578 -0.08597 -2.99515 D29 -0.99445 -0.00046 0.00000 -0.08543 -0.08474 -1.07919 D30 -2.94602 0.00009 0.00000 -0.07336 -0.07248 -3.01851 D31 1.24640 -0.00052 0.00000 -0.08678 -0.08611 1.16030 D32 -3.03673 -0.00037 0.00000 -0.08869 -0.08866 -3.12539 D33 1.29488 0.00018 0.00000 -0.07662 -0.07640 1.21848 D34 -0.79588 -0.00044 0.00000 -0.09003 -0.09002 -0.88590 D35 -0.26073 0.00034 0.00000 0.12900 0.12862 -0.13211 D36 1.77930 0.00042 0.00000 0.14669 0.14644 1.92574 D37 -2.45088 0.00041 0.00000 0.14140 0.14155 -2.30934 D38 -2.34031 0.00029 0.00000 0.13598 0.13579 -2.20452 D39 -0.30028 0.00037 0.00000 0.15367 0.15361 -0.14667 D40 1.75272 0.00036 0.00000 0.14838 0.14872 1.90144 D41 1.89898 0.00030 0.00000 0.13620 0.13561 2.03459 D42 -2.34417 0.00037 0.00000 0.15389 0.15342 -2.19075 D43 -0.29117 0.00036 0.00000 0.14859 0.14853 -0.14264 D44 0.75943 -0.00007 0.00000 -0.09659 -0.09670 0.66273 D45 -1.02183 -0.00006 0.00000 -0.09658 -0.09604 -1.11787 D46 -2.79396 -0.00013 0.00000 -0.09435 -0.09409 -2.88805 D47 -1.30448 -0.00033 0.00000 -0.11696 -0.11713 -1.42161 D48 -3.08574 -0.00033 0.00000 -0.11695 -0.11647 3.08097 D49 1.42531 -0.00040 0.00000 -0.11472 -0.11452 1.31079 D50 2.94758 -0.00035 0.00000 -0.10926 -0.10983 2.83776 D51 1.16632 -0.00034 0.00000 -0.10925 -0.10917 1.05715 D52 -0.60580 -0.00041 0.00000 -0.10702 -0.10722 -0.71302 D53 -0.83248 -0.00019 0.00000 -0.08612 -0.08634 -0.91881 D54 1.08545 -0.00111 0.00000 -0.09169 -0.09164 0.99381 D55 -3.08977 -0.00036 0.00000 -0.08377 -0.08371 3.10970 D56 1.25396 0.00021 0.00000 -0.06307 -0.06403 1.18993 D57 -3.11130 -0.00071 0.00000 -0.06864 -0.06933 3.10256 D58 -1.00334 0.00004 0.00000 -0.06073 -0.06141 -1.06475 D59 -2.95365 0.00001 0.00000 -0.08015 -0.08055 -3.03420 D60 -1.03573 -0.00092 0.00000 -0.08572 -0.08585 -1.12158 D61 1.07223 -0.00017 0.00000 -0.07780 -0.07793 0.99431 D62 -0.17254 0.00027 0.00000 0.09686 0.09684 -0.07570 D63 1.66419 0.00042 0.00000 0.06171 0.06197 1.72617 D64 -1.93032 0.00027 0.00000 0.07449 0.07511 -1.85522 D65 -1.86929 0.00007 0.00000 0.06416 0.06358 -1.80571 D66 -0.03256 0.00022 0.00000 0.02901 0.02871 -0.00384 D67 2.65611 0.00007 0.00000 0.04179 0.04185 2.69796 D68 1.65991 0.00031 0.00000 0.08312 0.08234 1.74225 D69 -2.78654 0.00046 0.00000 0.04798 0.04747 -2.73907 D70 -0.09788 0.00031 0.00000 0.06075 0.06061 -0.03727 D71 -1.79599 -0.00014 0.00000 -0.02658 -0.02502 -1.82101 D72 1.33314 -0.00011 0.00000 -0.02308 -0.02156 1.31158 D73 0.10847 0.00010 0.00000 -0.01755 -0.01803 0.09044 D74 -3.04558 0.00013 0.00000 -0.01405 -0.01457 -3.06015 D75 2.89021 -0.00024 0.00000 -0.03605 -0.03641 2.85380 D76 -0.26385 -0.00021 0.00000 -0.03255 -0.03295 -0.29679 D77 1.87828 -0.00002 0.00000 -0.02662 -0.02834 1.84994 D78 -1.25290 0.00006 0.00000 -0.02357 -0.02481 -1.27770 D79 -0.05564 -0.00036 0.00000 -0.02845 -0.02854 -0.08418 D80 3.09636 -0.00028 0.00000 -0.02539 -0.02500 3.07136 D81 -2.78384 -0.00004 0.00000 -0.03410 -0.03454 -2.81838 D82 0.36816 0.00003 0.00000 -0.03105 -0.03100 0.33716 D83 0.12870 0.00010 0.00000 0.01443 0.01390 0.14260 D84 -3.02223 0.00005 0.00000 0.01189 0.01098 -3.01125 D85 -0.14756 -0.00003 0.00000 0.00162 0.00222 -0.14534 D86 3.00514 -0.00008 0.00000 -0.00169 -0.00100 3.00414 Item Value Threshold Converged? Maximum Force 0.003631 0.000450 NO RMS Force 0.000757 0.000300 NO Maximum Displacement 0.286046 0.001800 NO RMS Displacement 0.074121 0.001200 NO Predicted change in Energy=-3.293913D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.375592 -1.704665 -2.659076 2 6 0 -4.370210 -0.312570 -2.690743 3 6 0 -4.799553 0.326288 -3.829738 4 6 0 -5.924490 -0.251945 -4.676761 5 6 0 -6.023291 -1.801626 -4.543029 6 6 0 -4.864689 -2.386047 -3.748616 7 6 0 -3.297934 -1.772072 -5.233551 8 6 0 -3.217409 -0.411514 -5.208304 9 6 0 -2.057966 -0.039368 -4.354732 10 8 0 -1.555024 -1.214493 -3.811266 11 6 0 -2.191088 -2.303450 -4.402860 12 1 0 -3.815251 -2.213928 -1.899328 13 1 0 -3.812838 0.227464 -1.950434 14 1 0 -4.624919 1.381380 -3.926818 15 1 0 -6.852398 0.190615 -4.330122 16 1 0 -5.808748 0.043899 -5.711297 17 1 0 -6.929047 -2.055122 -4.001313 18 1 0 -6.100250 -2.266864 -5.516157 19 1 0 -4.721429 -3.448207 -3.810265 20 1 0 -3.764001 -2.372575 -5.981610 21 1 0 -3.581308 0.261901 -5.950089 22 8 0 -1.575297 1.018534 -4.100559 23 8 0 -1.826642 -3.417912 -4.196042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392465 0.000000 3 C 2.382217 1.374694 0.000000 4 C 2.929254 2.522643 1.522263 0.000000 5 C 2.504714 2.894983 2.556235 1.558575 0.000000 6 C 1.374989 2.379687 2.714330 2.557151 1.521512 7 C 2.791740 3.121826 2.937459 3.085384 2.811630 8 C 3.084183 2.770713 2.224404 2.763383 3.201246 9 C 3.319617 2.861813 2.815249 3.885731 4.343365 10 O 3.086002 3.161378 3.591840 4.557172 4.565699 11 C 2.858563 3.412261 3.748078 4.268722 3.867462 12 H 1.072637 2.132951 3.338867 4.001550 3.469091 13 H 2.133539 1.072547 2.124889 3.481632 3.965458 14 H 3.345595 2.112398 1.073844 2.217893 3.530820 15 H 3.538227 3.016955 2.117301 1.084911 2.168357 16 H 3.798350 3.364551 2.153713 1.082213 2.194731 17 H 2.905951 3.361804 3.199265 2.171822 1.085408 18 H 3.384291 3.846461 3.355631 2.189835 1.081364 19 H 2.117730 3.347970 3.775354 3.523388 2.223290 20 H 3.443745 3.929493 3.603718 3.296577 2.738593 21 H 3.915231 3.402311 2.446253 2.715861 3.493028 22 O 4.163573 3.401612 3.308833 4.567451 5.285238 23 O 3.434331 4.287052 4.794936 5.200653 4.510503 6 7 8 9 10 6 C 0.000000 7 C 2.244263 0.000000 8 C 2.956856 1.363173 0.000000 9 C 3.708366 2.304802 1.487074 0.000000 10 O 3.511459 2.317655 2.315171 1.388966 0.000000 11 C 2.753725 1.482404 2.298152 2.268504 1.392978 12 H 2.133263 3.402925 3.815158 3.720991 3.124580 13 H 3.342199 3.878418 3.372913 2.988549 3.261849 14 H 3.779253 3.662335 2.614910 2.964942 4.021960 15 H 3.305802 4.159632 3.787731 4.800009 5.505062 16 H 3.263128 3.135311 2.678700 3.989432 4.825747 17 H 2.105930 3.844933 4.234918 5.283522 5.442692 18 H 2.159865 2.859661 3.442074 4.759277 4.967214 19 H 1.073549 2.619448 3.665801 4.360123 3.874997 20 H 2.489570 1.066496 2.177734 3.316798 3.306225 21 H 3.674939 2.175035 1.065906 2.226320 3.295471 22 O 4.747119 3.469674 2.443086 1.190264 2.251780 23 O 3.239547 2.439244 3.463717 3.390170 2.253194 11 12 13 14 15 11 C 0.000000 12 H 2.985564 0.000000 13 H 3.879432 2.441929 0.000000 14 H 4.441635 4.206248 2.428392 0.000000 15 H 5.287104 4.573276 3.860466 2.557780 0.000000 16 H 4.506609 4.858284 4.261624 2.524810 1.737347 17 H 4.761425 3.760224 4.373449 4.138128 2.270974 18 H 4.064766 4.278490 4.916127 4.244088 2.830479 19 H 2.839765 2.448731 4.218420 4.831957 4.248801 20 H 2.229638 4.085685 4.797183 4.365264 4.339995 21 H 3.302675 4.753223 4.006498 2.536923 3.650946 22 O 3.392074 4.506842 3.202408 3.076043 5.346583 23 O 1.190638 3.267880 4.719799 5.562017 6.188511 16 17 18 19 20 16 H 0.000000 17 H 2.930018 0.000000 18 H 2.337238 1.739681 0.000000 19 H 4.122013 2.617396 2.491342 0.000000 20 H 3.177013 3.746982 2.384509 2.605454 0.000000 21 H 2.250785 4.513721 3.595556 4.432113 2.640992 22 O 4.633195 6.174128 5.768272 5.471215 4.452909 23 O 5.489745 5.284851 4.618586 2.920537 2.834491 21 22 23 21 H 0.000000 22 O 2.831490 0.000000 23 O 4.438080 4.444586 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.795807 -0.619739 1.464437 2 6 0 -0.849029 0.770700 1.411462 3 6 0 -1.285215 1.373869 0.255732 4 6 0 -2.369635 0.735733 -0.601064 5 6 0 -2.404818 -0.814630 -0.445195 6 6 0 -1.236450 -1.337292 0.377447 7 6 0 0.328441 -0.678722 -1.090245 8 6 0 0.350632 0.684259 -1.084574 9 6 0 1.478166 1.118090 -0.217483 10 8 0 2.021036 -0.026376 0.352355 11 6 0 1.442222 -1.150076 -0.233018 12 1 0 -0.227658 -1.093402 2.241225 13 1 0 -0.328091 1.344852 2.152631 14 1 0 -1.153903 2.433926 0.145384 15 1 0 -3.321409 1.143254 -0.276896 16 1 0 -2.248557 1.021069 -1.637938 17 1 0 -3.308287 -1.098649 0.085074 18 1 0 -2.444970 -1.296936 -1.412209 19 1 0 -1.047136 -2.393146 0.334551 20 1 0 -0.098582 -1.309491 -1.836699 21 1 0 -0.028569 1.330566 -1.842630 22 8 0 1.910946 2.199266 0.028459 23 8 0 1.850032 -2.244791 -0.003000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2458344 0.8861344 0.6716989 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.2231305132 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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. NBasis= 137 RedAO= T EigKep= 2.95D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\new\Files\endo_opt+freq_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999878 -0.015590 -0.000623 0.000335 Ang= -1.79 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+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. Keep R1 ints in memory in canonical form, NReq=46075041. 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) = -605.609300983 A.U. after 14 cycles NFock= 14 Conv=0.44D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003665353 -0.004447825 -0.002977989 2 6 0.000575661 0.002895139 -0.003799525 3 6 -0.000013852 0.000319241 0.001351028 4 6 0.000935083 0.000418216 0.001389233 5 6 0.002315181 -0.000052240 0.000928620 6 6 0.000811769 0.000735986 0.002965471 7 6 0.001765730 -0.004882233 0.003274614 8 6 0.002979737 0.007030758 0.000329761 9 6 0.001158526 0.006697981 0.002453393 10 8 -0.009209198 -0.000244597 -0.007125505 11 6 0.003166600 -0.008654348 0.002547969 12 1 -0.000333354 -0.000986111 -0.001143640 13 1 -0.000467115 0.000658042 -0.000435199 14 1 -0.000123578 0.000353045 -0.000394789 15 1 0.000293534 -0.000077516 0.000655454 16 1 -0.000246695 0.000031801 0.000382392 17 1 0.000232459 0.000513432 -0.000013276 18 1 0.000778975 -0.000555002 -0.000016571 19 1 -0.000025596 -0.000231538 0.000077182 20 1 0.001009776 -0.000323655 0.001478390 21 1 0.000480431 0.000519026 0.001214344 22 8 -0.000876391 0.005430517 -0.001615060 23 8 -0.001542328 -0.005148122 -0.001526295 ------------------------------------------------------------------- Cartesian Forces: Max 0.009209198 RMS 0.002788840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010070774 RMS 0.002042982 Search for a saddle point. Step number 31 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05120 -0.00015 0.00524 0.01192 0.01340 Eigenvalues --- 0.01589 0.01768 0.01797 0.02109 0.02419 Eigenvalues --- 0.02934 0.03011 0.03605 0.03706 0.04378 Eigenvalues --- 0.04861 0.05153 0.05208 0.05610 0.05919 Eigenvalues --- 0.06738 0.07224 0.07367 0.07553 0.07914 Eigenvalues --- 0.08356 0.08425 0.09724 0.10000 0.10967 Eigenvalues --- 0.11117 0.12427 0.13041 0.14318 0.15443 Eigenvalues --- 0.15708 0.20130 0.22677 0.24526 0.24585 Eigenvalues --- 0.24925 0.25805 0.27079 0.28350 0.29025 Eigenvalues --- 0.32627 0.35513 0.35528 0.35776 0.35789 Eigenvalues --- 0.35808 0.35818 0.36024 0.36035 0.37108 Eigenvalues --- 0.37118 0.39127 0.39226 0.43378 0.44814 Eigenvalues --- 0.47623 1.10358 1.106071000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R15 R7 D69 D67 R1 1 0.56847 0.56738 -0.14883 0.14496 0.13973 D14 D11 D82 D8 D17 1 -0.13069 -0.12699 -0.12443 0.12125 0.11679 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.17729 0.13973 0.00006 -0.05120 2 R2 0.14439 -0.08582 0.00185 -0.00015 3 R3 0.00026 0.00107 0.00000 0.00524 4 R4 0.13367 -0.08908 0.00010 0.01192 5 R5 0.00024 0.00186 0.00018 0.01340 6 R6 -0.03020 0.00462 -0.00038 0.01589 7 R7 -0.67118 0.56738 -0.00010 0.01768 8 R8 -0.00092 -0.00088 -0.00023 0.01797 9 R9 0.00287 0.00810 0.00026 0.02109 10 R10 0.00052 -0.00173 0.00101 0.02419 11 R11 -0.00029 0.00159 0.00002 0.02934 12 R12 -0.02540 -0.00127 -0.00007 0.03011 13 R13 0.00059 0.00183 -0.00024 0.03605 14 R14 -0.00042 0.00006 0.00053 0.03706 15 R15 -0.54083 0.56847 -0.00041 0.04378 16 R16 -0.00096 -0.00049 0.00009 0.04861 17 R17 0.14650 -0.11194 0.00050 0.05153 18 R18 -0.03414 0.00272 -0.00047 0.05208 19 R19 -0.00238 -0.00518 -0.00027 0.05610 20 R20 -0.02917 0.00681 -0.00096 0.05919 21 R21 -0.00247 -0.00576 -0.00158 0.06738 22 R22 0.00498 -0.00173 0.00037 0.07224 23 R23 0.00014 -0.00169 -0.00058 0.07367 24 R24 0.00328 -0.00019 0.00034 0.07553 25 R25 0.00020 -0.00225 0.00030 0.07914 26 A1 0.03488 0.01520 0.00019 0.08356 27 A2 -0.01091 -0.01933 -0.00007 0.08425 28 A3 -0.02736 0.00364 -0.00138 0.09724 29 A4 0.02460 0.00883 0.00007 0.10000 30 A5 -0.00670 -0.01440 -0.00142 0.10967 31 A6 -0.02229 0.00522 0.00030 0.11117 32 A7 -0.02450 0.03324 0.00131 0.12427 33 A8 -0.03080 -0.04299 -0.00005 0.13041 34 A9 0.02572 0.00468 0.00002 0.14318 35 A10 0.00563 -0.05745 0.00002 0.15443 36 A11 0.01742 0.00513 -0.00206 0.15708 37 A12 -0.02294 -0.00793 0.00111 0.20130 38 A13 0.01716 0.01547 0.00392 0.22677 39 A14 0.00419 -0.00904 0.00380 0.24526 40 A15 -0.01791 0.01219 -0.00064 0.24585 41 A16 -0.00218 -0.01233 0.00015 0.24925 42 A17 -0.00007 0.00032 0.00156 0.25805 43 A18 -0.00177 -0.00869 0.01657 0.27079 44 A19 0.02332 0.02198 0.00245 0.28350 45 A20 -0.00615 -0.01013 -0.00215 0.29025 46 A21 0.00051 -0.00277 -0.00087 0.32627 47 A22 0.00657 -0.00610 -0.00028 0.35513 48 A23 -0.02428 0.00148 0.00020 0.35528 49 A24 -0.00070 -0.00633 -0.00051 0.35776 50 A25 -0.03923 0.03104 -0.00140 0.35789 51 A26 -0.08265 -0.04221 -0.00012 0.35808 52 A27 0.03249 0.00759 0.00072 0.35818 53 A28 -0.04093 -0.04556 0.00011 0.36024 54 A29 0.02572 0.00709 0.00016 0.36035 55 A30 0.07817 -0.02363 0.00021 0.37108 56 A31 0.09096 -0.02606 -0.00043 0.37118 57 A32 -0.04150 -0.07088 0.00669 0.39127 58 A33 -0.08966 -0.04973 0.00461 0.39226 59 A34 -0.01630 0.02142 -0.01080 0.43378 60 A35 0.02904 0.02157 0.00158 0.44814 61 A36 0.00557 0.01672 0.01014 0.47623 62 A37 -0.01441 -0.00396 0.00004 1.10358 63 A38 0.01195 -0.07171 0.00609 1.10607 64 A39 -0.03177 -0.04877 0.000001000.00000 65 A40 -0.03114 0.01513 0.000001000.00000 66 A41 0.01505 0.02069 0.000001000.00000 67 A42 0.03492 0.01864 0.000001000.00000 68 A43 0.02765 -0.01040 0.000001000.00000 69 A44 -0.02602 0.00338 0.000001000.00000 70 A45 -0.00159 0.00721 0.000001000.00000 71 A46 -0.00414 -0.00648 0.000001000.00000 72 A47 0.02145 -0.01229 0.000001000.00000 73 A48 -0.02274 0.00478 0.000001000.00000 74 A49 0.00131 0.00751 0.000001000.00000 75 D1 -0.00083 0.00291 0.000001000.00000 76 D2 0.02066 0.00353 0.000001000.00000 77 D3 -0.02075 0.00107 0.000001000.00000 78 D4 0.00074 0.00168 0.000001000.00000 79 D5 0.04198 0.11628 0.000001000.00000 80 D6 -0.06558 0.04486 0.000001000.00000 81 D7 -0.01458 -0.00671 0.000001000.00000 82 D8 0.05980 0.12125 0.000001000.00000 83 D9 -0.04776 0.04983 0.000001000.00000 84 D10 0.00324 -0.00174 0.000001000.00000 85 D11 -0.04178 -0.12699 0.000001000.00000 86 D12 -0.02349 -0.03928 0.000001000.00000 87 D13 0.01469 -0.00537 0.000001000.00000 88 D14 -0.06090 -0.13069 0.000001000.00000 89 D15 -0.04260 -0.04298 0.000001000.00000 90 D16 -0.00443 -0.00907 0.000001000.00000 91 D17 0.05051 0.11679 0.000001000.00000 92 D18 0.06070 0.10493 0.000001000.00000 93 D19 0.05148 0.09590 0.000001000.00000 94 D20 0.01342 0.03604 0.000001000.00000 95 D21 0.02360 0.02417 0.000001000.00000 96 D22 0.01438 0.01515 0.000001000.00000 97 D23 -0.00679 -0.00171 0.000001000.00000 98 D24 0.00339 -0.01358 0.000001000.00000 99 D25 -0.00583 -0.02260 0.000001000.00000 100 D26 -0.00818 0.01521 0.000001000.00000 101 D27 0.02434 0.02733 0.000001000.00000 102 D28 -0.00747 0.01773 0.000001000.00000 103 D29 0.02036 -0.00089 0.000001000.00000 104 D30 0.05288 0.01123 0.000001000.00000 105 D31 0.02107 0.00163 0.000001000.00000 106 D32 0.00467 0.00670 0.000001000.00000 107 D33 0.03719 0.01882 0.000001000.00000 108 D34 0.00538 0.00922 0.000001000.00000 109 D35 -0.01603 -0.00837 0.000001000.00000 110 D36 0.00236 -0.00909 0.000001000.00000 111 D37 -0.00194 -0.02459 0.000001000.00000 112 D38 -0.03034 0.00140 0.000001000.00000 113 D39 -0.01196 0.00068 0.000001000.00000 114 D40 -0.01625 -0.01482 0.000001000.00000 115 D41 -0.02681 0.01934 0.000001000.00000 116 D42 -0.00843 0.01862 0.000001000.00000 117 D43 -0.01272 0.00312 0.000001000.00000 118 D44 -0.03657 -0.10648 0.000001000.00000 119 D45 0.09251 -0.03623 0.000001000.00000 120 D46 0.02075 0.01359 0.000001000.00000 121 D47 -0.04658 -0.10278 0.000001000.00000 122 D48 0.08250 -0.03253 0.000001000.00000 123 D49 0.01074 0.01729 0.000001000.00000 124 D50 -0.03692 -0.09252 0.000001000.00000 125 D51 0.09215 -0.02227 0.000001000.00000 126 D52 0.02040 0.02755 0.000001000.00000 127 D53 0.03612 -0.01076 0.000001000.00000 128 D54 0.01940 -0.01756 0.000001000.00000 129 D55 0.01764 -0.00668 0.000001000.00000 130 D56 -0.02768 0.00378 0.000001000.00000 131 D57 -0.04440 -0.00302 0.000001000.00000 132 D58 -0.04616 0.00786 0.000001000.00000 133 D59 0.00340 -0.00215 0.000001000.00000 134 D60 -0.01333 -0.00895 0.000001000.00000 135 D61 -0.01509 0.00194 0.000001000.00000 136 D62 -0.01489 0.00577 0.000001000.00000 137 D63 -0.01973 -0.07038 0.000001000.00000 138 D64 0.03226 0.06428 0.000001000.00000 139 D65 0.00343 0.08645 0.000001000.00000 140 D66 -0.00141 0.01029 0.000001000.00000 141 D67 0.05058 0.14496 0.000001000.00000 142 D68 -0.04347 -0.07267 0.000001000.00000 143 D69 -0.04830 -0.14883 0.000001000.00000 144 D70 0.00369 -0.01416 0.000001000.00000 145 D71 -0.06892 0.01446 0.000001000.00000 146 D72 -0.06740 0.01456 0.000001000.00000 147 D73 0.01023 -0.03488 0.000001000.00000 148 D74 0.01174 -0.03478 0.000001000.00000 149 D75 0.06086 0.11448 0.000001000.00000 150 D76 0.06238 0.11458 0.000001000.00000 151 D77 -0.02655 -0.01081 0.000001000.00000 152 D78 -0.02938 -0.02742 0.000001000.00000 153 D79 -0.00795 0.01760 0.000001000.00000 154 D80 -0.01078 0.00099 0.000001000.00000 155 D81 -0.05161 -0.10783 0.000001000.00000 156 D82 -0.05443 -0.12443 0.000001000.00000 157 D83 0.01548 -0.04168 0.000001000.00000 158 D84 0.01770 -0.02710 0.000001000.00000 159 D85 -0.01595 0.04827 0.000001000.00000 160 D86 -0.01711 0.04819 0.000001000.00000 RFO step: Lambda0=7.963331806D-08 Lambda=-3.20800325D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09534222 RMS(Int)= 0.00510508 Iteration 2 RMS(Cart)= 0.00609639 RMS(Int)= 0.00123657 Iteration 3 RMS(Cart)= 0.00002636 RMS(Int)= 0.00123627 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00123627 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63138 0.00494 0.00000 0.01555 0.01558 2.64696 R2 2.59835 -0.00513 0.00000 -0.01616 -0.01614 2.58221 R3 2.02699 -0.00052 0.00000 -0.00136 -0.00136 2.02563 R4 2.59780 -0.00258 0.00000 -0.01366 -0.01364 2.58416 R5 2.02682 -0.00021 0.00000 -0.00050 -0.00050 2.02632 R6 2.87666 -0.00227 0.00000 -0.01622 -0.01604 2.86062 R7 4.20351 -0.00099 0.00000 0.02722 0.02700 4.23052 R8 2.02927 0.00036 0.00000 0.00084 0.00084 2.03012 R9 2.94528 0.00049 0.00000 0.00846 0.00911 2.95439 R10 2.05018 -0.00007 0.00000 0.00056 0.00056 2.05075 R11 2.04509 -0.00038 0.00000 -0.00171 -0.00171 2.04338 R12 2.87524 -0.00252 0.00000 -0.01390 -0.01353 2.86171 R13 2.05112 -0.00032 0.00000 -0.00157 -0.00157 2.04955 R14 2.04348 0.00020 0.00000 0.00117 0.00117 2.04465 R15 4.24104 -0.00085 0.00000 -0.05462 -0.05482 4.18622 R16 2.02871 0.00022 0.00000 0.00166 0.00166 2.03037 R17 2.57602 0.01007 0.00000 0.02387 0.02270 2.59872 R18 2.80134 -0.00189 0.00000 -0.00524 -0.00536 2.79598 R19 2.01539 -0.00130 0.00000 -0.00501 -0.00501 2.01038 R20 2.81016 -0.00389 0.00000 -0.02283 -0.02299 2.78717 R21 2.01427 -0.00068 0.00000 -0.00375 -0.00375 2.01052 R22 2.62476 0.00436 0.00000 0.01723 0.01756 2.64233 R23 2.24927 0.00413 0.00000 0.00551 0.00551 2.25478 R24 2.63235 0.00284 0.00000 0.00609 0.00648 2.63882 R25 2.24998 0.00408 0.00000 0.00446 0.00446 2.25444 A1 2.07006 0.00052 0.00000 0.00747 0.00569 2.07575 A2 2.08144 0.00123 0.00000 0.00797 0.00861 2.09005 A3 2.10807 -0.00174 0.00000 -0.02201 -0.02139 2.08669 A4 2.07401 0.00052 0.00000 0.00342 0.00167 2.07567 A5 2.08252 0.00077 0.00000 0.00613 0.00668 2.08920 A6 2.09463 -0.00108 0.00000 -0.00235 -0.00165 2.09298 A7 2.11215 -0.00147 0.00000 -0.02074 -0.02209 2.09006 A8 1.70843 -0.00046 0.00000 -0.00054 -0.00011 1.70832 A9 2.07228 0.00119 0.00000 0.01354 0.01347 2.08575 A10 1.62561 0.00091 0.00000 0.01648 0.01463 1.64024 A11 2.02984 0.00026 0.00000 0.00811 0.00983 2.03967 A12 1.72561 -0.00046 0.00000 -0.01926 -0.01832 1.70729 A13 1.95712 0.00046 0.00000 0.01189 0.00566 1.96278 A14 1.87477 -0.00019 0.00000 -0.01567 -0.01343 1.86134 A15 1.92734 -0.00031 0.00000 0.00422 0.00576 1.93310 A16 1.90071 -0.00022 0.00000 -0.00360 -0.00203 1.89868 A17 1.93972 0.00006 0.00000 0.00064 0.00266 1.94239 A18 1.86021 0.00019 0.00000 0.00121 0.00027 1.86048 A19 1.95891 0.00142 0.00000 0.01106 0.00512 1.96403 A20 1.90492 -0.00088 0.00000 -0.00667 -0.00449 1.90043 A21 1.93379 0.00021 0.00000 0.00730 0.00860 1.94239 A22 1.85996 -0.00044 0.00000 0.00444 0.00568 1.86564 A23 1.93778 -0.00084 0.00000 -0.01341 -0.01104 1.92674 A24 1.86426 0.00044 0.00000 -0.00358 -0.00447 1.85979 A25 2.08777 -0.00110 0.00000 0.01433 0.01251 2.10028 A26 1.71166 -0.00002 0.00000 -0.00360 -0.00313 1.70853 A27 2.08098 0.00066 0.00000 -0.00059 -0.00041 2.08057 A28 1.65194 0.00035 0.00000 -0.01514 -0.01652 1.63542 A29 2.03943 0.00040 0.00000 -0.01008 -0.00841 2.03101 A30 1.71077 -0.00025 0.00000 0.00976 0.01055 1.72132 A31 1.87762 -0.00050 0.00000 0.00688 0.00290 1.88052 A32 1.62324 -0.00103 0.00000 0.03821 0.03972 1.66295 A33 1.57577 0.00042 0.00000 -0.02953 -0.02806 1.54771 A34 1.87893 0.00299 0.00000 0.01793 0.01826 1.89719 A35 2.21528 -0.00055 0.00000 0.00158 0.00109 2.21638 A36 2.11474 -0.00215 0.00000 -0.02460 -0.02426 2.09048 A37 1.87603 -0.00096 0.00000 0.00234 -0.00087 1.87516 A38 1.68688 -0.00093 0.00000 -0.06593 -0.06457 1.62231 A39 1.54971 0.00050 0.00000 0.00413 0.00555 1.55526 A40 1.88227 0.00179 0.00000 0.01148 0.01182 1.89409 A41 2.21119 0.00017 0.00000 0.01081 0.00978 2.22097 A42 2.10311 -0.00151 0.00000 0.00102 0.00022 2.10334 A43 1.87044 -0.00676 0.00000 -0.03598 -0.03645 1.83399 A44 2.29317 -0.00109 0.00000 -0.00293 -0.00270 2.29047 A45 2.11949 0.00785 0.00000 0.03899 0.03921 2.15870 A46 1.90697 0.00999 0.00000 0.04916 0.04941 1.95638 A47 1.87413 -0.00796 0.00000 -0.04447 -0.04487 1.82926 A48 2.29349 -0.00031 0.00000 -0.00049 -0.00029 2.29320 A49 2.11553 0.00827 0.00000 0.04493 0.04512 2.16065 D1 -0.04805 0.00054 0.00000 0.07730 0.07761 0.02956 D2 -2.92061 -0.00016 0.00000 0.04807 0.04859 -2.87202 D3 2.86371 0.00032 0.00000 0.04285 0.04274 2.90646 D4 -0.00885 -0.00037 0.00000 0.01363 0.01373 0.00487 D5 -0.60077 0.00027 0.00000 -0.00412 -0.00310 -0.60387 D6 1.14572 0.00040 0.00000 -0.02058 -0.02149 1.12423 D7 2.95973 0.00028 0.00000 -0.01142 -0.01106 2.94868 D8 2.77428 0.00008 0.00000 0.02671 0.02762 2.80190 D9 -1.76241 0.00020 0.00000 0.01025 0.00923 -1.75318 D10 0.05160 0.00009 0.00000 0.01941 0.01966 0.07126 D11 0.60282 -0.00087 0.00000 -0.00806 -0.00869 0.59413 D12 -1.11634 -0.00132 0.00000 -0.02254 -0.02080 -1.13715 D13 -2.94340 -0.00084 0.00000 -0.00345 -0.00295 -2.94635 D14 -2.80971 0.00012 0.00000 0.02271 0.02171 -2.78800 D15 1.75431 -0.00033 0.00000 0.00823 0.00959 1.76391 D16 -0.07274 0.00015 0.00000 0.02732 0.02745 -0.04530 D17 -0.47069 0.00030 0.00000 -0.13811 -0.13747 -0.60816 D18 1.61696 0.00017 0.00000 -0.14562 -0.14530 1.47165 D19 -2.64427 0.00012 0.00000 -0.15081 -0.14956 -2.79383 D20 1.29466 0.00006 0.00000 -0.13209 -0.13265 1.16201 D21 -2.90088 -0.00007 0.00000 -0.13961 -0.14049 -3.04137 D22 -0.87892 -0.00012 0.00000 -0.14480 -0.14475 -1.02367 D23 3.06618 0.00005 0.00000 -0.14402 -0.14412 2.92206 D24 -1.12936 -0.00008 0.00000 -0.15154 -0.15195 -1.28132 D25 0.89260 -0.00013 0.00000 -0.15673 -0.15622 0.73639 D26 1.04855 -0.00072 0.00000 -0.11217 -0.11113 0.93742 D27 -0.89076 -0.00206 0.00000 -0.09988 -0.09979 -0.99056 D28 -2.99515 -0.00056 0.00000 -0.09848 -0.09867 -3.09382 D29 -1.07919 0.00067 0.00000 -0.09417 -0.09147 -1.17066 D30 -3.01851 -0.00067 0.00000 -0.08188 -0.08014 -3.09864 D31 1.16030 0.00083 0.00000 -0.08048 -0.07901 1.08128 D32 -3.12539 0.00029 0.00000 -0.10309 -0.10171 3.05608 D33 1.21848 -0.00105 0.00000 -0.09079 -0.09038 1.12811 D34 -0.88590 0.00045 0.00000 -0.08939 -0.08926 -0.97516 D35 -0.13211 0.00038 0.00000 0.19537 0.19615 0.06404 D36 1.92574 0.00014 0.00000 0.20329 0.20341 2.12915 D37 -2.30934 0.00026 0.00000 0.19917 0.20025 -2.10909 D38 -2.20452 0.00048 0.00000 0.20987 0.21069 -1.99382 D39 -0.14667 0.00024 0.00000 0.21780 0.21795 0.07128 D40 1.90144 0.00036 0.00000 0.21368 0.21479 2.11623 D41 2.03459 0.00036 0.00000 0.21021 0.21005 2.24463 D42 -2.19075 0.00011 0.00000 0.21814 0.21731 -1.97344 D43 -0.14264 0.00024 0.00000 0.21402 0.21414 0.07150 D44 0.66273 -0.00056 0.00000 -0.14418 -0.14372 0.51901 D45 -1.11787 -0.00052 0.00000 -0.13384 -0.13250 -1.25037 D46 -2.88805 -0.00050 0.00000 -0.13500 -0.13428 -3.02233 D47 -1.42161 -0.00002 0.00000 -0.14518 -0.14482 -1.56644 D48 3.08097 0.00002 0.00000 -0.13484 -0.13360 2.94737 D49 1.31079 0.00005 0.00000 -0.13600 -0.13538 1.17541 D50 2.83776 0.00014 0.00000 -0.13652 -0.13703 2.70073 D51 1.05715 0.00018 0.00000 -0.12618 -0.12581 0.93135 D52 -0.71302 0.00020 0.00000 -0.12733 -0.12759 -0.84061 D53 -0.91881 -0.00036 0.00000 -0.10468 -0.10508 -1.02389 D54 0.99381 0.00236 0.00000 -0.07090 -0.07042 0.92339 D55 3.10970 0.00020 0.00000 -0.09602 -0.09569 3.01400 D56 1.18993 -0.00142 0.00000 -0.09386 -0.09623 1.09370 D57 3.10256 0.00130 0.00000 -0.06008 -0.06157 3.04098 D58 -1.06475 -0.00086 0.00000 -0.08519 -0.08685 -1.15159 D59 -3.03420 -0.00098 0.00000 -0.10562 -0.10653 -3.14073 D60 -1.12158 0.00175 0.00000 -0.07184 -0.07186 -1.19344 D61 0.99431 -0.00042 0.00000 -0.09695 -0.09714 0.89717 D62 -0.07570 0.00017 0.00000 0.12449 0.12502 0.04932 D63 1.72617 -0.00054 0.00000 0.05592 0.05684 1.78301 D64 -1.85522 0.00022 0.00000 0.11184 0.11354 -1.74168 D65 -1.80571 0.00039 0.00000 0.07271 0.07231 -1.73339 D66 -0.00384 -0.00032 0.00000 0.00414 0.00414 0.00029 D67 2.69796 0.00044 0.00000 0.06006 0.06083 2.75879 D68 1.74225 0.00002 0.00000 0.09122 0.09018 1.83243 D69 -2.73907 -0.00069 0.00000 0.02265 0.02200 -2.71707 D70 -0.03727 0.00007 0.00000 0.07857 0.07870 0.04143 D71 -1.82101 0.00007 0.00000 -0.02247 -0.02060 -1.84160 D72 1.31158 0.00002 0.00000 -0.02614 -0.02453 1.28705 D73 0.09044 -0.00032 0.00000 0.00148 0.00107 0.09151 D74 -3.06015 -0.00037 0.00000 -0.00219 -0.00286 -3.06302 D75 2.85380 0.00037 0.00000 -0.00923 -0.00919 2.84461 D76 -0.29679 0.00032 0.00000 -0.01290 -0.01312 -0.30991 D77 1.84994 -0.00012 0.00000 -0.02876 -0.03084 1.81910 D78 -1.27770 -0.00035 0.00000 -0.03591 -0.03781 -1.31552 D79 -0.08418 0.00083 0.00000 -0.00849 -0.00780 -0.09198 D80 3.07136 0.00060 0.00000 -0.01564 -0.01477 3.05659 D81 -2.81838 -0.00030 0.00000 -0.06300 -0.06258 -2.88095 D82 0.33716 -0.00054 0.00000 -0.07015 -0.06955 0.26761 D83 0.14260 -0.00007 0.00000 0.01432 0.01382 0.15642 D84 -3.01125 0.00006 0.00000 0.02027 0.01978 -2.99147 D85 -0.14534 0.00002 0.00000 -0.01086 -0.01041 -0.15575 D86 3.00414 0.00011 0.00000 -0.00743 -0.00663 2.99752 Item Value Threshold Converged? Maximum Force 0.010071 0.000450 NO RMS Force 0.002043 0.000300 NO Maximum Displacement 0.411914 0.001800 NO RMS Displacement 0.095890 0.001200 NO Predicted change in Energy=-2.981557D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.413855 -1.734344 -2.669608 2 6 0 -4.327037 -0.336622 -2.698323 3 6 0 -4.756639 0.330041 -3.812324 4 6 0 -5.933730 -0.204087 -4.600158 5 6 0 -5.981531 -1.766663 -4.616943 6 6 0 -4.892420 -2.389663 -3.769022 7 6 0 -3.277523 -1.835274 -5.180440 8 6 0 -3.234816 -0.462528 -5.250252 9 6 0 -2.103026 0.013223 -4.432904 10 8 0 -1.596744 -1.132134 -3.810837 11 6 0 -2.172903 -2.300768 -4.313115 12 1 0 -3.892078 -2.284243 -1.911737 13 1 0 -3.735273 0.174148 -1.964347 14 1 0 -4.532252 1.374778 -3.923113 15 1 0 -6.828875 0.167720 -4.112147 16 1 0 -5.938431 0.199659 -5.603250 17 1 0 -6.929143 -2.093379 -4.202707 18 1 0 -5.938238 -2.150202 -5.627741 19 1 0 -4.796085 -3.458263 -3.825648 20 1 0 -3.705752 -2.499386 -5.892719 21 1 0 -3.652169 0.157094 -6.007754 22 8 0 -1.654333 1.107002 -4.271673 23 8 0 -1.796523 -3.398386 -4.035948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400710 0.000000 3 C 2.384321 1.367478 0.000000 4 C 2.894604 2.493192 1.513776 0.000000 5 C 2.500153 2.909205 2.558112 1.563397 0.000000 6 C 1.366447 2.383491 2.723435 2.559659 1.514352 7 C 2.757846 3.083560 2.957721 3.170636 2.762950 8 C 3.109240 2.778695 2.238693 2.788109 3.105848 9 C 3.391627 2.842074 2.743566 3.840507 4.271377 10 O 3.098576 3.053691 3.481795 4.504858 4.503198 11 C 2.836162 3.332524 3.721241 4.315355 3.857879 12 H 1.071918 2.145025 3.345770 3.965224 3.457144 13 H 2.144809 1.072282 2.117194 3.453082 3.981041 14 H 3.354391 2.114502 1.074291 2.217058 3.528521 15 H 3.395745 2.917611 2.100096 1.085209 2.171324 16 H 3.830269 3.364936 2.149663 1.081308 2.200246 17 H 2.967486 3.481426 3.277977 2.172151 1.084575 18 H 3.353689 3.803489 3.292950 2.200752 1.081984 19 H 2.110551 3.351941 3.788533 3.533237 2.212000 20 H 3.387498 3.907392 3.665797 3.450072 2.709918 21 H 3.911639 3.413435 2.463672 2.705051 3.325827 22 O 4.272566 3.420939 3.230940 4.487772 5.205939 23 O 3.389151 4.191317 4.765864 5.257220 4.529278 6 7 8 9 10 6 C 0.000000 7 C 2.215252 0.000000 8 C 2.942030 1.375183 0.000000 9 C 3.741031 2.314130 1.474906 0.000000 10 O 3.527691 2.279306 2.281133 1.398260 0.000000 11 C 2.774835 1.479569 2.320563 2.318143 1.396405 12 H 2.112180 3.356139 3.859575 3.851667 3.194134 13 H 3.342000 3.819760 3.384226 2.963764 3.112749 14 H 3.784770 3.668740 2.611577 2.831053 3.861920 15 H 3.226112 4.214894 3.822271 4.739240 5.399592 16 H 3.341126 3.376411 2.805821 4.014325 4.882281 17 H 2.103356 3.789051 4.171939 5.270879 5.432498 18 H 2.146139 2.716369 3.209241 4.562553 4.815202 19 H 1.074427 2.602995 3.666263 4.435374 3.955613 20 H 2.435223 1.063845 2.187084 3.318584 3.263668 21 H 3.610556 2.189598 1.063919 2.213751 3.273121 22 O 4.792132 3.481033 2.432893 1.193177 2.286791 23 O 3.267009 2.438553 3.487475 3.448274 2.286150 11 12 13 14 15 11 C 0.000000 12 H 2.953379 0.000000 13 H 3.752722 2.463948 0.000000 14 H 4.385005 4.224203 2.431760 0.000000 15 H 5.273698 4.413468 3.766092 2.601384 0.000000 16 H 4.700616 4.897407 4.253959 2.486183 1.737037 17 H 4.762039 3.809033 4.511401 4.225089 2.265132 18 H 3.991072 4.244222 4.865810 4.160293 2.909127 19 H 2.908350 2.420456 4.217128 4.841219 4.166782 20 H 2.210029 3.991143 4.751922 4.423980 4.476358 21 H 3.331834 4.774415 4.044297 2.569636 3.699311 22 O 3.447249 4.698653 3.244115 2.911292 5.261519 23 O 1.192999 3.185112 4.562157 5.502730 6.168263 16 17 18 19 20 16 H 0.000000 17 H 2.863749 0.000000 18 H 2.349989 1.736618 0.000000 19 H 4.224361 2.560277 2.502614 0.000000 20 H 3.514754 3.662134 2.275112 2.526075 0.000000 21 H 2.322161 4.365935 3.270189 4.375036 2.659510 22 O 4.577103 6.170155 5.549787 5.559783 4.454453 23 O 5.705941 5.298550 4.609291 3.007521 2.810864 21 22 23 21 H 0.000000 22 O 2.812054 0.000000 23 O 4.469102 4.513790 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.828729 -0.753206 1.409106 2 6 0 -0.799761 0.646644 1.448707 3 6 0 -1.236267 1.348356 0.359184 4 6 0 -2.375399 0.805425 -0.476952 5 6 0 -2.357681 -0.755157 -0.569042 6 6 0 -1.259287 -1.373529 0.270248 7 6 0 0.356724 -0.686120 -1.080053 8 6 0 0.343424 0.688995 -1.083581 9 6 0 1.439194 1.170391 -0.221669 10 8 0 1.981293 0.017872 0.355358 11 6 0 1.463686 -1.147609 -0.213575 12 1 0 -0.298476 -1.317398 2.150406 13 1 0 -0.243386 1.145005 2.218039 14 1 0 -1.053646 2.405509 0.302821 15 1 0 -3.294077 1.116379 0.009892 16 1 0 -2.378517 1.256705 -1.459583 17 1 0 -3.298289 -1.139896 -0.190181 18 1 0 -2.279883 -1.087255 -1.595856 19 1 0 -1.117451 -2.433321 0.164808 20 1 0 -0.030290 -1.331898 -1.831690 21 1 0 -0.085428 1.327011 -1.819071 22 8 0 1.838850 2.272471 0.000519 23 8 0 1.880359 -2.241092 0.018645 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2278956 0.9034270 0.6736110 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.2188439787 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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. NBasis= 137 RedAO= T EigKep= 2.89D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\new\Files\endo_opt+freq_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999817 -0.018715 0.000678 -0.003946 Ang= -2.19 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+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. Keep R1 ints in memory in canonical form, NReq=46075041. 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) = -605.609532012 A.U. after 15 cycles NFock= 15 Conv=0.49D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003078011 0.004943732 0.003207142 2 6 -0.000193939 -0.002893930 0.003124661 3 6 0.000417159 0.000260209 -0.001214377 4 6 -0.001817464 -0.001516582 -0.000606597 5 6 -0.001564808 0.001174838 -0.001811084 6 6 -0.001395059 -0.001686580 -0.002379134 7 6 -0.001402556 0.002319444 -0.003759613 8 6 -0.002649337 -0.005162022 -0.000068253 9 6 -0.001811511 -0.005940406 -0.002295361 10 8 0.009798281 0.000137365 0.007163351 11 6 -0.002994091 0.007949201 -0.002795880 12 1 0.000276011 0.000878695 0.000851883 13 1 0.000197992 -0.000846333 0.000232010 14 1 -0.000276057 -0.000254836 0.000602055 15 1 -0.000183957 -0.000387904 0.000030747 16 1 0.000228019 -0.000706009 -0.000554680 17 1 -0.000480917 0.000595842 0.000227307 18 1 -0.000363827 0.000727205 -0.000200375 19 1 0.000184648 0.000196348 0.000068564 20 1 -0.001114356 0.000234148 -0.001489429 21 1 -0.000031516 -0.000568897 -0.001558684 22 8 0.001092486 -0.004908919 0.002229725 23 8 0.001006787 0.005455390 0.000996021 ------------------------------------------------------------------- Cartesian Forces: Max 0.009798281 RMS 0.002658239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009548985 RMS 0.001922265 Search for a saddle point. Step number 32 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 15 16 17 18 19 20 21 22 23 24 25 26 27 28 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05094 -0.00035 0.00403 0.01172 0.01323 Eigenvalues --- 0.01539 0.01764 0.01809 0.02094 0.02416 Eigenvalues --- 0.02937 0.02977 0.03584 0.03702 0.04364 Eigenvalues --- 0.04852 0.05153 0.05162 0.05600 0.05878 Eigenvalues --- 0.06694 0.07247 0.07395 0.07623 0.07972 Eigenvalues --- 0.08439 0.08498 0.09628 0.10293 0.10955 Eigenvalues --- 0.11160 0.12346 0.13047 0.14287 0.15444 Eigenvalues --- 0.15709 0.20158 0.22767 0.24561 0.24650 Eigenvalues --- 0.24923 0.25816 0.28182 0.28599 0.29029 Eigenvalues --- 0.32577 0.35513 0.35529 0.35776 0.35800 Eigenvalues --- 0.35808 0.35822 0.36024 0.36034 0.37109 Eigenvalues --- 0.37118 0.39101 0.39307 0.43591 0.44965 Eigenvalues --- 0.48003 1.10363 1.107241000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R15 R7 D69 D67 R1 1 0.56658 0.56623 -0.15091 0.14268 0.14122 D14 D11 D8 D82 D17 1 -0.13130 -0.12660 0.12397 -0.12263 0.12051 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.17691 0.14122 0.00012 -0.05094 2 R2 0.13941 -0.08616 0.00025 -0.00035 3 R3 0.00015 0.00102 -0.00036 0.00403 4 R4 0.13532 -0.08955 -0.00008 0.01172 5 R5 0.00021 0.00190 -0.00050 0.01323 6 R6 -0.03566 0.00516 -0.00002 0.01539 7 R7 -0.66674 0.56623 -0.00011 0.01764 8 R8 -0.00089 -0.00084 0.00043 0.01809 9 R9 0.00356 0.00929 -0.00030 0.02094 10 R10 0.00059 -0.00172 -0.00031 0.02416 11 R11 -0.00045 0.00154 0.00040 0.02937 12 R12 -0.02352 -0.00389 -0.00015 0.02977 13 R13 0.00049 0.00174 -0.00018 0.03584 14 R14 -0.00034 0.00003 0.00003 0.03702 15 R15 -0.54478 0.56658 0.00027 0.04364 16 R16 -0.00087 -0.00054 -0.00026 0.04852 17 R17 0.14941 -0.11009 0.00107 0.05153 18 R18 -0.03404 0.00141 0.00029 0.05162 19 R19 -0.00293 -0.00561 0.00003 0.05600 20 R20 -0.03228 0.00622 0.00093 0.05878 21 R21 -0.00292 -0.00593 0.00146 0.06694 22 R22 0.00555 -0.00092 -0.00009 0.07247 23 R23 0.00062 -0.00136 0.00054 0.07395 24 R24 0.00413 -0.00046 0.00027 0.07623 25 R25 0.00059 -0.00167 0.00017 0.07972 26 A1 0.03261 0.01713 -0.00018 0.08439 27 A2 -0.00896 -0.01941 -0.00092 0.08498 28 A3 -0.02845 0.00206 -0.00065 0.09628 29 A4 0.02838 0.00842 -0.00054 0.10293 30 A5 -0.00823 -0.01391 0.00077 0.10955 31 A6 -0.02379 0.00490 -0.00030 0.11160 32 A7 -0.02505 0.03429 0.00092 0.12346 33 A8 -0.02883 -0.04782 0.00097 0.13047 34 A9 0.02467 0.00620 -0.00018 0.14287 35 A10 0.00259 -0.05500 0.00035 0.15444 36 A11 0.02029 0.00247 0.00144 0.15709 37 A12 -0.02509 -0.00699 -0.00091 0.20158 38 A13 0.01486 0.02184 -0.00388 0.22767 39 A14 0.00581 -0.01141 -0.00171 0.24561 40 A15 -0.01848 0.01012 0.00054 0.24650 41 A16 -0.00295 -0.01416 -0.00062 0.24923 42 A17 0.00269 -0.00030 -0.00005 0.25816 43 A18 -0.00244 -0.00893 -0.00985 0.28182 44 A19 0.02788 0.01793 -0.01103 0.28599 45 A20 -0.00649 -0.00740 0.00615 0.29029 46 A21 -0.00116 -0.00260 -0.00021 0.32577 47 A22 0.00388 -0.00471 0.00019 0.35513 48 A23 -0.02465 0.00151 -0.00005 0.35529 49 A24 -0.00053 -0.00638 -0.00020 0.35776 50 A25 -0.03924 0.02870 0.00129 0.35800 51 A26 -0.08627 -0.04151 0.00017 0.35808 52 A27 0.03466 0.00691 0.00115 0.35822 53 A28 -0.04027 -0.04785 -0.00015 0.36024 54 A29 0.02402 0.00926 -0.00013 0.36034 55 A30 0.07920 -0.02236 -0.00028 0.37109 56 A31 0.09090 -0.02348 0.00003 0.37118 57 A32 -0.03518 -0.07577 0.00596 0.39101 58 A33 -0.09839 -0.04764 -0.00450 0.39307 59 A34 -0.01841 0.02498 0.00988 0.43591 60 A35 0.03343 0.01960 0.00138 0.44965 61 A36 0.00472 0.01658 -0.01024 0.48003 62 A37 -0.01285 -0.00612 0.00008 1.10363 63 A38 -0.00144 -0.06657 -0.00631 1.10724 64 A39 -0.02791 -0.04958 0.000001000.00000 65 A40 -0.02733 0.01342 0.000001000.00000 66 A41 0.01252 0.01998 0.000001000.00000 67 A42 0.03364 0.01311 0.000001000.00000 68 A43 0.02378 -0.01121 0.000001000.00000 69 A44 -0.02586 0.00262 0.000001000.00000 70 A45 0.00210 0.00869 0.000001000.00000 71 A46 -0.00053 -0.00332 0.000001000.00000 72 A47 0.01949 -0.01555 0.000001000.00000 73 A48 -0.02368 0.00511 0.000001000.00000 74 A49 0.00420 0.01043 0.000001000.00000 75 D1 0.00709 0.00158 0.000001000.00000 76 D2 0.02734 0.00363 0.000001000.00000 77 D3 -0.01749 0.00104 0.000001000.00000 78 D4 0.00277 0.00309 0.000001000.00000 79 D5 0.04349 0.12011 0.000001000.00000 80 D6 -0.06626 0.04474 0.000001000.00000 81 D7 -0.01564 -0.00514 0.000001000.00000 82 D8 0.06503 0.12397 0.000001000.00000 83 D9 -0.04472 0.04860 0.000001000.00000 84 D10 0.00590 -0.00128 0.000001000.00000 85 D11 -0.04387 -0.12660 0.000001000.00000 86 D12 -0.02374 -0.04119 0.000001000.00000 87 D13 0.01678 -0.00521 0.000001000.00000 88 D14 -0.06196 -0.13130 0.000001000.00000 89 D15 -0.04183 -0.04589 0.000001000.00000 90 D16 -0.00131 -0.00990 0.000001000.00000 91 D17 0.04189 0.12051 0.000001000.00000 92 D18 0.05051 0.10839 0.000001000.00000 93 D19 0.04140 0.09656 0.000001000.00000 94 D20 0.00513 0.03826 0.000001000.00000 95 D21 0.01375 0.02614 0.000001000.00000 96 D22 0.00464 0.01432 0.000001000.00000 97 D23 -0.01853 0.00165 0.000001000.00000 98 D24 -0.00991 -0.01047 0.000001000.00000 99 D25 -0.01902 -0.02229 0.000001000.00000 100 D26 -0.01288 0.01544 0.000001000.00000 101 D27 0.01887 0.02584 0.000001000.00000 102 D28 -0.01339 0.01604 0.000001000.00000 103 D29 0.01693 -0.00067 0.000001000.00000 104 D30 0.04868 0.00972 0.000001000.00000 105 D31 0.01642 -0.00007 0.000001000.00000 106 D32 -0.00049 0.00843 0.000001000.00000 107 D33 0.03126 0.01882 0.000001000.00000 108 D34 -0.00099 0.00903 0.000001000.00000 109 D35 0.00387 -0.00911 0.000001000.00000 110 D36 0.02151 -0.00885 0.000001000.00000 111 D37 0.01621 -0.02270 0.000001000.00000 112 D38 -0.01039 0.00101 0.000001000.00000 113 D39 0.00725 0.00127 0.000001000.00000 114 D40 0.00195 -0.01258 0.000001000.00000 115 D41 -0.00717 0.02075 0.000001000.00000 116 D42 0.01048 0.02102 0.000001000.00000 117 D43 0.00517 0.00717 0.000001000.00000 118 D44 -0.04939 -0.10651 0.000001000.00000 119 D45 0.08358 -0.03391 0.000001000.00000 120 D46 0.01109 0.01462 0.000001000.00000 121 D47 -0.06020 -0.10482 0.000001000.00000 122 D48 0.07278 -0.03221 0.000001000.00000 123 D49 0.00029 0.01632 0.000001000.00000 124 D50 -0.04906 -0.09542 0.000001000.00000 125 D51 0.08391 -0.02282 0.000001000.00000 126 D52 0.01142 0.02571 0.000001000.00000 127 D53 0.02879 -0.00944 0.000001000.00000 128 D54 0.01615 -0.01676 0.000001000.00000 129 D55 0.01080 -0.00654 0.000001000.00000 130 D56 -0.03326 0.00359 0.000001000.00000 131 D57 -0.04590 -0.00372 0.000001000.00000 132 D58 -0.05125 0.00650 0.000001000.00000 133 D59 -0.00493 -0.00010 0.000001000.00000 134 D60 -0.01756 -0.00742 0.000001000.00000 135 D61 -0.02291 0.00280 0.000001000.00000 136 D62 0.00709 -0.00489 0.000001000.00000 137 D63 -0.00975 -0.07675 0.000001000.00000 138 D64 0.04951 0.05738 0.000001000.00000 139 D65 0.01645 0.08041 0.000001000.00000 140 D66 -0.00040 0.00855 0.000001000.00000 141 D67 0.05887 0.14268 0.000001000.00000 142 D68 -0.03248 -0.07905 0.000001000.00000 143 D69 -0.04933 -0.15091 0.000001000.00000 144 D70 0.00994 -0.01678 0.000001000.00000 145 D71 -0.06996 0.01558 0.000001000.00000 146 D72 -0.06869 0.01436 0.000001000.00000 147 D73 0.01006 -0.03418 0.000001000.00000 148 D74 0.01132 -0.03540 0.000001000.00000 149 D75 0.06360 0.11248 0.000001000.00000 150 D76 0.06486 0.11126 0.000001000.00000 151 D77 -0.02849 -0.00884 0.000001000.00000 152 D78 -0.03217 -0.02650 0.000001000.00000 153 D79 -0.00948 0.02025 0.000001000.00000 154 D80 -0.01316 0.00259 0.000001000.00000 155 D81 -0.05981 -0.10497 0.000001000.00000 156 D82 -0.06348 -0.12263 0.000001000.00000 157 D83 0.01799 -0.04533 0.000001000.00000 158 D84 0.02116 -0.02939 0.000001000.00000 159 D85 -0.01773 0.05058 0.000001000.00000 160 D86 -0.01860 0.05171 0.000001000.00000 RFO step: Lambda0=2.805653572D-07 Lambda=-1.84322615D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08529402 RMS(Int)= 0.00286694 Iteration 2 RMS(Cart)= 0.00406954 RMS(Int)= 0.00091208 Iteration 3 RMS(Cart)= 0.00000677 RMS(Int)= 0.00091207 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00091207 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64696 -0.00504 0.00000 -0.00946 -0.00871 2.63824 R2 2.58221 0.00493 0.00000 0.01495 0.01560 2.59781 R3 2.02563 0.00029 0.00000 0.00093 0.00093 2.02656 R4 2.58416 0.00200 0.00000 0.00258 0.00261 2.58677 R5 2.02632 -0.00014 0.00000 -0.00081 -0.00081 2.02551 R6 2.86062 0.00239 0.00000 0.00736 0.00760 2.86822 R7 4.23052 0.00149 0.00000 0.05865 0.05837 4.28889 R8 2.03012 -0.00037 0.00000 -0.00140 -0.00140 2.02871 R9 2.95439 -0.00227 0.00000 -0.00483 -0.00457 2.94982 R10 2.05075 0.00003 0.00000 -0.00028 -0.00028 2.05047 R11 2.04338 0.00025 0.00000 0.00033 0.00033 2.04371 R12 2.86171 0.00251 0.00000 0.01305 0.01294 2.87466 R13 2.04955 0.00033 0.00000 0.00095 0.00095 2.05049 R14 2.04465 -0.00009 0.00000 0.00030 0.00030 2.04495 R15 4.18622 0.00129 0.00000 -0.01330 -0.01367 4.17255 R16 2.03037 -0.00018 0.00000 0.00043 0.00043 2.03081 R17 2.59872 -0.00808 0.00000 -0.02229 -0.02322 2.57550 R18 2.79598 0.00179 0.00000 0.01189 0.01175 2.80773 R19 2.01038 0.00130 0.00000 0.00512 0.00512 2.01550 R20 2.78717 0.00372 0.00000 0.01039 0.01046 2.79763 R21 2.01052 0.00079 0.00000 0.00153 0.00153 2.01205 R22 2.64233 -0.00320 0.00000 -0.00580 -0.00562 2.63671 R23 2.25478 -0.00379 0.00000 -0.00370 -0.00370 2.25108 R24 2.63882 -0.00272 0.00000 -0.01033 -0.01034 2.62849 R25 2.25444 -0.00447 0.00000 -0.00581 -0.00581 2.24863 A1 2.07575 -0.00031 0.00000 -0.00422 -0.00463 2.07113 A2 2.09005 -0.00110 0.00000 -0.00764 -0.00765 2.08240 A3 2.08669 0.00141 0.00000 0.00900 0.00923 2.09592 A4 2.07567 -0.00032 0.00000 -0.00519 -0.00612 2.06956 A5 2.08920 -0.00079 0.00000 -0.00811 -0.00769 2.08152 A6 2.09298 0.00099 0.00000 0.01169 0.01207 2.10505 A7 2.09006 0.00090 0.00000 -0.00855 -0.00915 2.08091 A8 1.70832 0.00042 0.00000 0.02608 0.02526 1.73359 A9 2.08575 -0.00099 0.00000 -0.00678 -0.00634 2.07941 A10 1.64024 -0.00065 0.00000 -0.00958 -0.01001 1.63023 A11 2.03967 0.00001 0.00000 0.01322 0.01350 2.05317 A12 1.70729 0.00047 0.00000 -0.01156 -0.01039 1.69689 A13 1.96278 -0.00001 0.00000 -0.00811 -0.00995 1.95283 A14 1.86134 0.00004 0.00000 -0.00234 -0.00225 1.85909 A15 1.93310 0.00049 0.00000 0.01248 0.01340 1.94650 A16 1.89868 -0.00002 0.00000 -0.00786 -0.00681 1.89187 A17 1.94239 -0.00068 0.00000 -0.00047 -0.00046 1.94193 A18 1.86048 0.00022 0.00000 0.00655 0.00626 1.86674 A19 1.96403 -0.00102 0.00000 -0.00465 -0.00643 1.95760 A20 1.90043 -0.00009 0.00000 -0.00970 -0.00891 1.89152 A21 1.94239 -0.00023 0.00000 0.00187 0.00216 1.94455 A22 1.86564 0.00073 0.00000 0.00405 0.00479 1.87043 A23 1.92674 0.00073 0.00000 0.00653 0.00684 1.93358 A24 1.85979 -0.00005 0.00000 0.00203 0.00173 1.86151 A25 2.10028 0.00057 0.00000 0.00778 0.00754 2.10781 A26 1.70853 0.00004 0.00000 0.00161 0.00102 1.70955 A27 2.08057 -0.00056 0.00000 -0.00036 -0.00038 2.08019 A28 1.63542 -0.00034 0.00000 0.01088 0.00961 1.64503 A29 2.03101 0.00004 0.00000 -0.00941 -0.00895 2.02206 A30 1.72132 0.00022 0.00000 -0.00751 -0.00622 1.71511 A31 1.88052 0.00038 0.00000 -0.01459 -0.01793 1.86259 A32 1.66295 0.00120 0.00000 0.05349 0.05465 1.71760 A33 1.54771 -0.00037 0.00000 -0.01713 -0.01531 1.53240 A34 1.89719 -0.00301 0.00000 -0.02207 -0.02137 1.87582 A35 2.21638 0.00048 0.00000 0.00500 0.00470 2.22108 A36 2.09048 0.00223 0.00000 0.01140 0.01102 2.10150 A37 1.87516 0.00065 0.00000 0.00597 0.00188 1.87704 A38 1.62231 0.00094 0.00000 -0.05598 -0.05353 1.56878 A39 1.55526 -0.00022 0.00000 0.02445 0.02585 1.58111 A40 1.89409 -0.00177 0.00000 -0.00181 -0.00237 1.89171 A41 2.22097 -0.00017 0.00000 -0.01057 -0.01033 2.21064 A42 2.10334 0.00156 0.00000 0.02054 0.02082 2.12416 A43 1.83399 0.00643 0.00000 0.02495 0.02461 1.85860 A44 2.29047 0.00126 0.00000 0.00853 0.00863 2.29911 A45 2.15870 -0.00770 0.00000 -0.03361 -0.03356 2.12514 A46 1.95638 -0.00955 0.00000 -0.04407 -0.04383 1.91255 A47 1.82926 0.00788 0.00000 0.03885 0.03828 1.86754 A48 2.29320 -0.00007 0.00000 -0.00517 -0.00498 2.28822 A49 2.16065 -0.00781 0.00000 -0.03345 -0.03325 2.12740 D1 0.02956 -0.00040 0.00000 0.02672 0.02650 0.05606 D2 -2.87202 -0.00001 0.00000 0.03258 0.03269 -2.83933 D3 2.90646 -0.00020 0.00000 0.01600 0.01545 2.92191 D4 0.00487 0.00019 0.00000 0.02186 0.02164 0.02652 D5 -0.60387 -0.00016 0.00000 -0.00644 -0.00636 -0.61023 D6 1.12423 -0.00041 0.00000 0.00922 0.00747 1.13170 D7 2.94868 -0.00029 0.00000 0.00122 0.00065 2.94933 D8 2.80190 0.00003 0.00000 0.00682 0.00740 2.80930 D9 -1.75318 -0.00022 0.00000 0.02247 0.02123 -1.73195 D10 0.07126 -0.00010 0.00000 0.01448 0.01441 0.08567 D11 0.59413 0.00056 0.00000 0.02591 0.02568 0.61981 D12 -1.13715 0.00087 0.00000 0.02348 0.02458 -1.11256 D13 -2.94635 0.00033 0.00000 0.02298 0.02320 -2.92314 D14 -2.78800 -0.00008 0.00000 0.01725 0.01659 -2.77142 D15 1.76391 0.00023 0.00000 0.01482 0.01549 1.77940 D16 -0.04530 -0.00031 0.00000 0.01432 0.01411 -0.03118 D17 -0.60816 -0.00051 0.00000 -0.09658 -0.09688 -0.70504 D18 1.47165 -0.00051 0.00000 -0.11234 -0.11219 1.35947 D19 -2.79383 0.00002 0.00000 -0.09948 -0.09905 -2.89288 D20 1.16201 -0.00024 0.00000 -0.07346 -0.07512 1.08689 D21 -3.04137 -0.00025 0.00000 -0.08923 -0.09042 -3.13179 D22 -1.02367 0.00028 0.00000 -0.07637 -0.07729 -1.10095 D23 2.92206 -0.00005 0.00000 -0.08942 -0.09012 2.83194 D24 -1.28132 -0.00005 0.00000 -0.10518 -0.10542 -1.38674 D25 0.73639 0.00048 0.00000 -0.09233 -0.09229 0.64410 D26 0.93742 0.00053 0.00000 -0.12271 -0.12327 0.81415 D27 -0.99056 0.00197 0.00000 -0.10197 -0.10259 -1.09315 D28 -3.09382 0.00041 0.00000 -0.12309 -0.12350 3.06586 D29 -1.17066 -0.00032 0.00000 -0.11629 -0.11590 -1.28656 D30 -3.09864 0.00112 0.00000 -0.09554 -0.09523 3.08932 D31 1.08128 -0.00044 0.00000 -0.11666 -0.11614 0.96515 D32 3.05608 -0.00028 0.00000 -0.12620 -0.12631 2.92977 D33 1.12811 0.00116 0.00000 -0.10545 -0.10564 1.02246 D34 -0.97516 -0.00040 0.00000 -0.12657 -0.12655 -1.10171 D35 0.06404 -0.00027 0.00000 0.10610 0.10551 0.16956 D36 2.12915 -0.00003 0.00000 0.10193 0.10179 2.23094 D37 -2.10909 -0.00028 0.00000 0.09956 0.09970 -2.00939 D38 -1.99382 -0.00029 0.00000 0.11899 0.11849 -1.87533 D39 0.07128 -0.00006 0.00000 0.11482 0.11477 0.18605 D40 2.11623 -0.00031 0.00000 0.11245 0.11268 2.22890 D41 2.24463 -0.00015 0.00000 0.11608 0.11528 2.35992 D42 -1.97344 0.00008 0.00000 0.11191 0.11156 -1.86188 D43 0.07150 -0.00016 0.00000 0.10953 0.10947 0.18097 D44 0.51901 0.00015 0.00000 -0.06554 -0.06554 0.45347 D45 -1.25037 0.00021 0.00000 -0.07548 -0.07413 -1.32450 D46 -3.02233 0.00014 0.00000 -0.07108 -0.07054 -3.09287 D47 -1.56644 0.00038 0.00000 -0.05352 -0.05395 -1.62039 D48 2.94737 0.00044 0.00000 -0.06347 -0.06253 2.88483 D49 1.17541 0.00036 0.00000 -0.05907 -0.05895 1.11646 D50 2.70073 -0.00035 0.00000 -0.06154 -0.06227 2.63846 D51 0.93135 -0.00029 0.00000 -0.07149 -0.07086 0.86049 D52 -0.84061 -0.00036 0.00000 -0.06708 -0.06727 -0.90788 D53 -1.02389 0.00043 0.00000 -0.12010 -0.12002 -1.14392 D54 0.92339 -0.00226 0.00000 -0.12674 -0.12675 0.79664 D55 3.01400 -0.00003 0.00000 -0.11547 -0.11563 2.89838 D56 1.09370 0.00095 0.00000 -0.10970 -0.11016 0.98354 D57 3.04098 -0.00174 0.00000 -0.11634 -0.11688 2.92410 D58 -1.15159 0.00049 0.00000 -0.10507 -0.10576 -1.25735 D59 -3.14073 0.00095 0.00000 -0.11824 -0.11832 3.02414 D60 -1.19344 -0.00174 0.00000 -0.12487 -0.12505 -1.31848 D61 0.89717 0.00049 0.00000 -0.11361 -0.11392 0.78325 D62 0.04932 -0.00012 0.00000 0.13529 0.13393 0.18325 D63 1.78301 0.00052 0.00000 0.07432 0.07410 1.85711 D64 -1.74168 -0.00029 0.00000 0.10243 0.10266 -1.63902 D65 -1.73339 -0.00043 0.00000 0.08978 0.08831 -1.64508 D66 0.00029 0.00021 0.00000 0.02881 0.02848 0.02878 D67 2.75879 -0.00061 0.00000 0.05692 0.05704 2.81583 D68 1.83243 -0.00007 0.00000 0.10247 0.10069 1.93312 D69 -2.71707 0.00057 0.00000 0.04150 0.04086 -2.67620 D70 0.04143 -0.00024 0.00000 0.06961 0.06942 0.11085 D71 -1.84160 0.00009 0.00000 -0.00814 -0.00503 -1.84663 D72 1.28705 0.00012 0.00000 0.01282 0.01571 1.30276 D73 0.09151 0.00030 0.00000 -0.00766 -0.00825 0.08326 D74 -3.06302 0.00032 0.00000 0.01329 0.01249 -3.05053 D75 2.84461 -0.00040 0.00000 -0.02029 -0.02066 2.82396 D76 -0.30991 -0.00038 0.00000 0.00067 0.00008 -0.30984 D77 1.81910 0.00011 0.00000 -0.05323 -0.05610 1.76300 D78 -1.31552 0.00022 0.00000 -0.03278 -0.03478 -1.35030 D79 -0.09198 -0.00062 0.00000 -0.03838 -0.03842 -0.13040 D80 3.05659 -0.00051 0.00000 -0.01793 -0.01709 3.03949 D81 -2.88095 0.00051 0.00000 -0.05664 -0.05756 -2.93851 D82 0.26761 0.00062 0.00000 -0.03619 -0.03623 0.23138 D83 0.15642 -0.00021 0.00000 0.02959 0.02846 0.18488 D84 -2.99147 -0.00027 0.00000 0.01130 0.00992 -2.98155 D85 -0.15575 0.00019 0.00000 -0.01393 -0.01279 -0.16854 D86 2.99752 0.00011 0.00000 -0.03306 -0.03139 2.96613 Item Value Threshold Converged? Maximum Force 0.009549 0.000450 NO RMS Force 0.001922 0.000300 NO Maximum Displacement 0.323062 0.001800 NO RMS Displacement 0.085194 0.001200 NO Predicted change in Energy=-1.178155D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.454617 -1.772590 -2.669887 2 6 0 -4.315026 -0.383492 -2.673269 3 6 0 -4.719293 0.312516 -3.780480 4 6 0 -5.938416 -0.162171 -4.549978 5 6 0 -5.978907 -1.717677 -4.674134 6 6 0 -4.929311 -2.390435 -3.802469 7 6 0 -3.252649 -1.889638 -5.149076 8 6 0 -3.262204 -0.535172 -5.300123 9 6 0 -2.132565 0.028888 -4.527168 10 8 0 -1.586963 -1.026636 -3.795722 11 6 0 -2.131240 -2.228810 -4.235316 12 1 0 -3.964022 -2.347712 -1.909217 13 1 0 -3.699726 0.083054 -1.929891 14 1 0 -4.436270 1.343066 -3.882325 15 1 0 -6.805713 0.158739 -3.982376 16 1 0 -6.003997 0.310597 -5.520440 17 1 0 -6.948871 -2.063036 -4.331666 18 1 0 -5.882897 -2.034432 -5.704416 19 1 0 -4.873638 -3.460997 -3.877875 20 1 0 -3.634624 -2.617805 -5.828347 21 1 0 -3.737278 0.014340 -6.078578 22 8 0 -1.704826 1.137443 -4.442630 23 8 0 -1.696324 -3.280318 -3.887326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396099 0.000000 3 C 2.377213 1.368859 0.000000 4 C 2.886148 2.491268 1.517799 0.000000 5 C 2.518627 2.924382 2.550868 1.560978 0.000000 6 C 1.374703 2.383330 2.711187 2.557777 1.521202 7 C 2.757681 3.086542 2.978856 3.249061 2.772656 8 C 3.141845 2.834043 2.269581 2.804275 3.028309 9 C 3.476599 2.893118 2.707241 3.810712 4.226870 10 O 3.169762 3.019248 3.406619 4.500149 4.531922 11 C 2.838448 3.257930 3.655576 4.343340 3.906195 12 H 1.072411 2.136618 3.338993 3.955810 3.478717 13 H 2.135620 1.071853 2.125288 3.454956 3.996019 14 H 3.343301 2.111284 1.073549 2.228888 3.517789 15 H 3.313656 2.865537 2.101799 1.085062 2.164041 16 H 3.855632 3.382420 2.162852 1.081483 2.197898 17 H 3.011175 3.536706 3.304250 2.163786 1.085075 18 H 3.364061 3.790999 3.250180 2.200266 1.082142 19 H 2.117907 3.351740 3.777924 3.530967 2.212422 20 H 3.370852 3.925509 3.735914 3.601642 2.763712 21 H 3.914954 3.476808 2.516847 2.685662 3.161842 22 O 4.378614 3.501003 3.194677 4.429876 5.145199 23 O 3.370991 4.089393 4.696618 5.306345 4.626169 6 7 8 9 10 6 C 0.000000 7 C 2.208018 0.000000 8 C 2.909333 1.362895 0.000000 9 C 3.768302 2.306967 1.480441 0.000000 10 O 3.609887 2.313190 2.304602 1.395287 0.000000 11 C 2.835963 1.485784 2.298109 2.276484 1.390936 12 H 2.125561 3.348518 3.908464 3.981975 3.309766 13 H 3.337151 3.801913 3.454286 3.033937 3.029275 14 H 3.766763 3.668241 2.629897 2.729459 3.706958 15 H 3.170416 4.263953 3.843752 4.706589 5.354933 16 H 3.376677 3.542437 2.877724 4.006736 4.926767 17 H 2.113259 3.789496 4.106555 5.254633 5.487387 18 H 2.157189 2.692131 3.046189 4.439391 4.807682 19 H 1.074657 2.590893 3.630421 4.484903 4.090855 20 H 2.414973 1.066556 2.180615 3.309718 3.294890 21 H 3.519171 2.173470 1.064731 2.232082 3.304379 22 O 4.822140 3.472469 2.440976 1.191219 2.261774 23 O 3.354296 2.438885 3.461763 3.398610 2.258193 11 12 13 14 15 11 C 0.000000 12 H 2.963776 0.000000 13 H 3.622133 2.445179 0.000000 14 H 4.265685 4.211652 2.437648 0.000000 15 H 5.255004 4.319200 3.723652 2.650831 0.000000 16 H 4.806077 4.926361 4.272409 2.491421 1.741106 17 H 4.821446 3.854688 4.575060 4.256361 2.253615 18 H 4.033728 4.264241 4.847372 4.101249 2.937177 19 H 3.027672 2.437708 4.211058 4.823933 4.104427 20 H 2.224686 3.942212 4.743083 4.485325 4.601371 21 H 3.317936 4.797319 4.149426 2.660381 3.718898 22 O 3.399481 4.865023 3.377161 2.795891 5.214283 23 O 1.189924 3.150417 4.376922 5.374292 6.159709 16 17 18 19 20 16 H 0.000000 17 H 2.817819 0.000000 18 H 2.355351 1.738264 0.000000 19 H 4.266222 2.542993 2.527833 0.000000 20 H 3.779455 3.678595 2.326030 2.459770 0.000000 21 H 2.353147 4.204940 2.990175 4.267596 2.646005 22 O 4.508682 6.144541 5.395292 5.613018 4.443672 23 O 5.841043 5.410034 4.730903 3.182461 2.821966 21 22 23 21 H 0.000000 22 O 2.840519 0.000000 23 O 4.452175 4.452534 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.881543 -0.887314 1.351938 2 6 0 -0.781813 0.496507 1.507460 3 6 0 -1.184369 1.301976 0.476467 4 6 0 -2.374249 0.885106 -0.368588 5 6 0 -2.367696 -0.647022 -0.667242 6 6 0 -1.316306 -1.385864 0.146851 7 6 0 0.371055 -0.692536 -1.097115 8 6 0 0.325580 0.669600 -1.095523 9 6 0 1.423401 1.172497 -0.239023 10 8 0 1.984792 0.055996 0.381534 11 6 0 1.483833 -1.102887 -0.202189 12 1 0 -0.389471 -1.531381 2.054155 13 1 0 -0.194654 0.892339 2.312091 14 1 0 -0.929102 2.344529 0.497193 15 1 0 -3.261220 1.117061 0.211791 16 1 0 -2.434565 1.462339 -1.281150 17 1 0 -3.333803 -1.054189 -0.387528 18 1 0 -2.242713 -0.843012 -1.724124 19 1 0 -1.228500 -2.439268 -0.046842 20 1 0 0.023345 -1.349314 -1.862152 21 1 0 -0.149902 1.290643 -1.817931 22 8 0 1.817450 2.275336 -0.021141 23 8 0 1.941912 -2.175098 0.035392 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2404936 0.8920046 0.6755955 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.0387876267 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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. NBasis= 137 RedAO= T EigKep= 2.93D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\new\Files\endo_opt+freq_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999794 -0.020313 0.000423 -0.000113 Ang= -2.33 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+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. Keep R1 ints in memory in canonical form, NReq=46075041. 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) = -605.608743372 A.U. after 14 cycles NFock= 14 Conv=0.51D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000417584 -0.002346973 -0.003681854 2 6 0.000429245 0.001748146 -0.002162180 3 6 -0.001344651 0.002586112 0.000856201 4 6 0.000390801 -0.001885254 0.001145392 5 6 0.000154891 0.000875883 0.000864200 6 6 -0.001687716 -0.001993073 0.003276651 7 6 0.001182967 -0.003130233 0.001185590 8 6 0.002084610 0.005384922 0.001393673 9 6 -0.001172268 0.004435097 0.003081245 10 8 -0.004233644 -0.001522863 -0.006403809 11 6 0.002749686 -0.004500585 0.000782449 12 1 -0.000504658 -0.000680206 -0.000383509 13 1 0.000088102 0.000472867 -0.000366899 14 1 -0.001498797 0.000418656 -0.000077053 15 1 -0.000028015 0.000543851 -0.000384017 16 1 0.001162460 -0.000298594 0.000044611 17 1 0.000466039 -0.000431335 0.000007013 18 1 0.000566173 -0.000042946 -0.000006866 19 1 0.000045354 0.000188587 0.000850554 20 1 0.000040243 0.000565627 0.000906179 21 1 0.002100686 0.001109565 -0.000038791 22 8 -0.000349817 0.002865601 -0.001887680 23 8 -0.001059276 -0.004362852 0.000998899 ------------------------------------------------------------------- Cartesian Forces: Max 0.006403809 RMS 0.001998098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007325817 RMS 0.001387890 Search for a saddle point. Step number 33 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05063 -0.00073 0.00528 0.01208 0.01344 Eigenvalues --- 0.01601 0.01771 0.01818 0.02101 0.02437 Eigenvalues --- 0.02947 0.02964 0.03572 0.03753 0.04350 Eigenvalues --- 0.04882 0.05172 0.05220 0.05600 0.05873 Eigenvalues --- 0.06739 0.07266 0.07378 0.07599 0.07903 Eigenvalues --- 0.08379 0.08427 0.09569 0.10364 0.10880 Eigenvalues --- 0.11125 0.12356 0.13097 0.14195 0.15388 Eigenvalues --- 0.15686 0.20088 0.22797 0.24518 0.24609 Eigenvalues --- 0.24917 0.25790 0.28211 0.28755 0.29161 Eigenvalues --- 0.32652 0.35513 0.35529 0.35776 0.35801 Eigenvalues --- 0.35808 0.35824 0.36024 0.36035 0.37109 Eigenvalues --- 0.37118 0.39175 0.39449 0.43793 0.44832 Eigenvalues --- 0.48224 1.10364 1.107721000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R15 D69 D67 R1 1 0.56896 0.56378 -0.14861 0.14295 0.14134 D14 D8 D82 D11 D5 1 -0.13136 0.12631 -0.12575 -0.12522 0.12141 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.17916 0.14134 0.00166 -0.05063 2 R2 0.13679 -0.08533 -0.00066 -0.00073 3 R3 0.00024 0.00104 -0.00184 0.00528 4 R4 0.13871 -0.08994 0.00155 0.01208 5 R5 0.00015 0.00189 0.00130 0.01344 6 R6 -0.03847 0.00668 0.00212 0.01601 7 R7 -0.66074 0.56896 0.00034 0.01771 8 R8 -0.00103 -0.00089 -0.00021 0.01818 9 R9 0.00275 0.00949 0.00058 0.02101 10 R10 0.00058 -0.00169 -0.00122 0.02437 11 R11 -0.00043 0.00151 0.00062 0.02947 12 R12 -0.01911 -0.00529 -0.00038 0.02964 13 R13 0.00058 0.00175 -0.00007 0.03572 14 R14 -0.00032 0.00009 -0.00037 0.03753 15 R15 -0.54488 0.56378 -0.00056 0.04350 16 R16 -0.00085 -0.00054 0.00040 0.04882 17 R17 0.14724 -0.10973 0.00070 0.05172 18 R18 -0.03175 0.00118 -0.00118 0.05220 19 R19 -0.00254 -0.00555 0.00053 0.05600 20 R20 -0.03261 0.00673 -0.00089 0.05873 21 R21 -0.00284 -0.00598 -0.00179 0.06739 22 R22 0.00387 -0.00062 0.00007 0.07266 23 R23 0.00031 -0.00135 -0.00044 0.07378 24 R24 0.00349 -0.00088 -0.00027 0.07599 25 R25 0.00009 -0.00171 -0.00012 0.07903 26 A1 0.02862 0.01876 -0.00009 0.08379 27 A2 -0.00768 -0.02048 0.00040 0.08427 28 A3 -0.02648 0.00131 0.00128 0.09569 29 A4 0.03151 0.00817 0.00088 0.10364 30 A5 -0.01139 -0.01405 -0.00078 0.10880 31 A6 -0.02421 0.00497 -0.00082 0.11125 32 A7 -0.02418 0.03564 -0.00022 0.12356 33 A8 -0.02478 -0.05039 0.00057 0.13097 34 A9 0.02186 0.00686 0.00063 0.14195 35 A10 -0.00177 -0.05317 -0.00004 0.15388 36 A11 0.02309 0.00121 -0.00117 0.15686 37 A12 -0.02598 -0.00698 0.00050 0.20088 38 A13 0.00996 0.02623 0.00130 0.22797 39 A14 0.00844 -0.01306 -0.00150 0.24518 40 A15 -0.01751 0.00943 -0.00081 0.24609 41 A16 -0.00371 -0.01565 -0.00022 0.24917 42 A17 0.00529 -0.00130 0.00101 0.25790 43 A18 -0.00258 -0.00880 0.00323 0.28211 44 A19 0.03001 0.01522 0.00622 0.28755 45 A20 -0.00704 -0.00615 -0.00585 0.29161 46 A21 -0.00282 -0.00265 -0.00044 0.32652 47 A22 0.00225 -0.00344 -0.00019 0.35513 48 A23 -0.02340 0.00175 0.00005 0.35529 49 A24 0.00004 -0.00615 0.00030 0.35776 50 A25 -0.03826 0.02896 -0.00067 0.35801 51 A26 -0.08714 -0.04105 -0.00014 0.35808 52 A27 0.03632 0.00602 -0.00077 0.35824 53 A28 -0.03706 -0.05017 0.00016 0.36024 54 A29 0.02161 0.01057 -0.00040 0.36035 55 A30 0.07816 -0.02081 0.00006 0.37109 56 A31 0.08731 -0.02180 -0.00004 0.37118 57 A32 -0.02284 -0.07821 -0.00104 0.39175 58 A33 -0.10421 -0.04603 -0.00561 0.39449 59 A34 -0.02418 0.02591 -0.00662 0.43793 60 A35 0.03667 0.01823 -0.00179 0.44832 61 A36 0.00851 0.01865 0.00916 0.48224 62 A37 -0.01248 -0.00680 -0.00059 1.10364 63 A38 -0.01363 -0.06521 0.00478 1.10772 64 A39 -0.02062 -0.05024 0.000001000.00000 65 A40 -0.02411 0.01176 0.000001000.00000 66 A41 0.00804 0.01993 0.000001000.00000 67 A42 0.03477 0.01216 0.000001000.00000 68 A43 0.02420 -0.00956 0.000001000.00000 69 A44 -0.02427 0.00229 0.000001000.00000 70 A45 0.00010 0.00768 0.000001000.00000 71 A46 -0.00476 -0.00335 0.000001000.00000 72 A47 0.02494 -0.01579 0.000001000.00000 73 A48 -0.02519 0.00523 0.000001000.00000 74 A49 0.00023 0.01056 0.000001000.00000 75 D1 0.01066 0.00170 0.000001000.00000 76 D2 0.03235 0.00505 0.000001000.00000 77 D3 -0.01571 0.00031 0.000001000.00000 78 D4 0.00598 0.00366 0.000001000.00000 79 D5 0.04367 0.12141 0.000001000.00000 80 D6 -0.06451 0.04304 0.000001000.00000 81 D7 -0.01519 -0.00490 0.000001000.00000 82 D8 0.06712 0.12631 0.000001000.00000 83 D9 -0.04107 0.04793 0.000001000.00000 84 D10 0.00825 -0.00001 0.000001000.00000 85 D11 -0.04176 -0.12522 0.000001000.00000 86 D12 -0.01874 -0.04203 0.000001000.00000 87 D13 0.02059 -0.00492 0.000001000.00000 88 D14 -0.06174 -0.13136 0.000001000.00000 89 D15 -0.03872 -0.04818 0.000001000.00000 90 D16 0.00061 -0.01107 0.000001000.00000 91 D17 0.03532 0.11707 0.000001000.00000 92 D18 0.04154 0.10458 0.000001000.00000 93 D19 0.03419 0.09134 0.000001000.00000 94 D20 0.00099 0.03402 0.000001000.00000 95 D21 0.00721 0.02153 0.000001000.00000 96 D22 -0.00014 0.00829 0.000001000.00000 97 D23 -0.02604 -0.00256 0.000001000.00000 98 D24 -0.01982 -0.01506 0.000001000.00000 99 D25 -0.02717 -0.02829 0.000001000.00000 100 D26 -0.01803 0.00778 0.000001000.00000 101 D27 0.01330 0.01792 0.000001000.00000 102 D28 -0.02125 0.00667 0.000001000.00000 103 D29 0.01129 -0.00852 0.000001000.00000 104 D30 0.04262 0.00162 0.000001000.00000 105 D31 0.00807 -0.00963 0.000001000.00000 106 D32 -0.00835 0.00058 0.000001000.00000 107 D33 0.02298 0.01071 0.000001000.00000 108 D34 -0.01156 -0.00054 0.000001000.00000 109 D35 0.01608 -0.00399 0.000001000.00000 110 D36 0.03219 -0.00311 0.000001000.00000 111 D37 0.02632 -0.01586 0.000001000.00000 112 D38 0.00228 0.00652 0.000001000.00000 113 D39 0.01838 0.00740 0.000001000.00000 114 D40 0.01252 -0.00536 0.000001000.00000 115 D41 0.00464 0.02752 0.000001000.00000 116 D42 0.02074 0.02840 0.000001000.00000 117 D43 0.01488 0.01565 0.000001000.00000 118 D44 -0.05544 -0.10948 0.000001000.00000 119 D45 0.07831 -0.03551 0.000001000.00000 120 D46 0.00555 0.01161 0.000001000.00000 121 D47 -0.06555 -0.10855 0.000001000.00000 122 D48 0.06819 -0.03459 0.000001000.00000 123 D49 -0.00457 0.01253 0.000001000.00000 124 D50 -0.05452 -0.10017 0.000001000.00000 125 D51 0.07922 -0.02621 0.000001000.00000 126 D52 0.00646 0.02091 0.000001000.00000 127 D53 0.02053 -0.01681 0.000001000.00000 128 D54 0.00976 -0.02450 0.000001000.00000 129 D55 0.00188 -0.01579 0.000001000.00000 130 D56 -0.04170 -0.00487 0.000001000.00000 131 D57 -0.05246 -0.01256 0.000001000.00000 132 D58 -0.06034 -0.00385 0.000001000.00000 133 D59 -0.01475 -0.00740 0.000001000.00000 134 D60 -0.02552 -0.01509 0.000001000.00000 135 D61 -0.03340 -0.00638 0.000001000.00000 136 D62 0.03136 -0.00652 0.000001000.00000 137 D63 0.00314 -0.07732 0.000001000.00000 138 D64 0.06563 0.05675 0.000001000.00000 139 D65 0.03111 0.07968 0.000001000.00000 140 D66 0.00289 0.00888 0.000001000.00000 141 D67 0.06538 0.14295 0.000001000.00000 142 D68 -0.01899 -0.07780 0.000001000.00000 143 D69 -0.04721 -0.14861 0.000001000.00000 144 D70 0.01528 -0.01453 0.000001000.00000 145 D71 -0.07016 0.01282 0.000001000.00000 146 D72 -0.06702 0.01270 0.000001000.00000 147 D73 0.00888 -0.03430 0.000001000.00000 148 D74 0.01202 -0.03442 0.000001000.00000 149 D75 0.06409 0.10998 0.000001000.00000 150 D76 0.06723 0.10986 0.000001000.00000 151 D77 -0.03442 -0.00925 0.000001000.00000 152 D78 -0.03583 -0.02647 0.000001000.00000 153 D79 -0.01381 0.01948 0.000001000.00000 154 D80 -0.01521 0.00226 0.000001000.00000 155 D81 -0.06692 -0.10853 0.000001000.00000 156 D82 -0.06832 -0.12575 0.000001000.00000 157 D83 0.02109 -0.04359 0.000001000.00000 158 D84 0.02179 -0.02854 0.000001000.00000 159 D85 -0.01828 0.04890 0.000001000.00000 160 D86 -0.02122 0.04900 0.000001000.00000 RFO step: Lambda0=5.431054732D-05 Lambda=-2.22590734D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09524268 RMS(Int)= 0.00365926 Iteration 2 RMS(Cart)= 0.00519114 RMS(Int)= 0.00107801 Iteration 3 RMS(Cart)= 0.00001182 RMS(Int)= 0.00107798 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00107798 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63824 0.00368 0.00000 -0.00160 -0.00106 2.63718 R2 2.59781 -0.00319 0.00000 -0.00537 -0.00478 2.59303 R3 2.02656 -0.00014 0.00000 -0.00038 -0.00038 2.02619 R4 2.58677 -0.00103 0.00000 0.00281 0.00273 2.58950 R5 2.02551 0.00000 0.00000 0.00039 0.00039 2.02590 R6 2.86822 -0.00118 0.00000 0.00084 0.00114 2.86937 R7 4.28889 0.00034 0.00000 -0.05497 -0.05518 4.23370 R8 2.02871 0.00001 0.00000 0.00073 0.00073 2.02944 R9 2.94982 0.00018 0.00000 -0.00259 -0.00214 2.94768 R10 2.05047 -0.00002 0.00000 -0.00014 -0.00014 2.05033 R11 2.04371 -0.00024 0.00000 0.00038 0.00038 2.04408 R12 2.87466 -0.00085 0.00000 -0.00415 -0.00412 2.87054 R13 2.05049 -0.00028 0.00000 0.00005 0.00005 2.05054 R14 2.04495 0.00007 0.00000 -0.00065 -0.00065 2.04431 R15 4.17255 0.00052 0.00000 0.03359 0.03320 4.20575 R16 2.03081 -0.00025 0.00000 -0.00075 -0.00075 2.03006 R17 2.57550 0.00733 0.00000 0.00968 0.00854 2.58404 R18 2.80773 -0.00111 0.00000 -0.00668 -0.00689 2.80083 R19 2.01550 -0.00098 0.00000 -0.00160 -0.00160 2.01390 R20 2.79763 -0.00253 0.00000 0.00168 0.00178 2.79941 R21 2.01205 -0.00034 0.00000 0.00047 0.00047 2.01252 R22 2.63671 0.00271 0.00000 -0.00253 -0.00227 2.63444 R23 2.25108 0.00241 0.00000 0.00053 0.00053 2.25161 R24 2.62849 0.00167 0.00000 0.00498 0.00503 2.63352 R25 2.24863 0.00376 0.00000 0.00203 0.00203 2.25066 A1 2.07113 0.00039 0.00000 0.00217 0.00142 2.07255 A2 2.08240 0.00085 0.00000 0.00126 0.00142 2.08382 A3 2.09592 -0.00105 0.00000 0.00040 0.00075 2.09667 A4 2.06956 0.00051 0.00000 0.00531 0.00395 2.07351 A5 2.08152 0.00047 0.00000 0.00211 0.00272 2.08423 A6 2.10505 -0.00088 0.00000 -0.00801 -0.00737 2.09768 A7 2.08091 -0.00102 0.00000 0.01713 0.01612 2.09703 A8 1.73359 -0.00074 0.00000 -0.01632 -0.01675 1.71684 A9 2.07941 0.00082 0.00000 -0.00203 -0.00164 2.07777 A10 1.63023 0.00047 0.00000 0.00411 0.00311 1.63334 A11 2.05317 0.00031 0.00000 -0.01490 -0.01411 2.03906 A12 1.69689 -0.00002 0.00000 0.01178 0.01299 1.70989 A13 1.95283 0.00071 0.00000 0.01069 0.00728 1.96011 A14 1.85909 -0.00001 0.00000 0.00566 0.00641 1.86550 A15 1.94650 -0.00086 0.00000 -0.01171 -0.01044 1.93606 A16 1.89187 -0.00042 0.00000 0.00288 0.00422 1.89610 A17 1.94193 0.00033 0.00000 -0.00359 -0.00299 1.93894 A18 1.86674 0.00023 0.00000 -0.00373 -0.00424 1.86251 A19 1.95760 0.00090 0.00000 0.00816 0.00455 1.96215 A20 1.89152 -0.00011 0.00000 0.00121 0.00257 1.89409 A21 1.94455 0.00001 0.00000 -0.00445 -0.00366 1.94088 A22 1.87043 -0.00048 0.00000 -0.00702 -0.00589 1.86454 A23 1.93358 -0.00060 0.00000 0.00020 0.00129 1.93487 A24 1.86151 0.00024 0.00000 0.00147 0.00090 1.86241 A25 2.10781 -0.00058 0.00000 -0.00881 -0.00943 2.09838 A26 1.70955 -0.00058 0.00000 0.00246 0.00209 1.71164 A27 2.08019 0.00044 0.00000 -0.00031 -0.00038 2.07981 A28 1.64503 0.00020 0.00000 0.00087 -0.00061 1.64442 A29 2.02206 0.00028 0.00000 0.00899 0.00991 2.03197 A30 1.71511 0.00003 0.00000 -0.00308 -0.00174 1.71337 A31 1.86259 -0.00017 0.00000 0.01754 0.01332 1.87591 A32 1.71760 -0.00057 0.00000 -0.05607 -0.05452 1.66309 A33 1.53240 0.00008 0.00000 0.01705 0.01916 1.55156 A34 1.87582 0.00179 0.00000 0.00749 0.00837 1.88419 A35 2.22108 -0.00024 0.00000 -0.00347 -0.00408 2.21700 A36 2.10150 -0.00138 0.00000 0.00252 0.00233 2.10383 A37 1.87704 -0.00071 0.00000 0.00586 0.00136 1.87841 A38 1.56878 0.00017 0.00000 0.05823 0.06070 1.62948 A39 1.58111 0.00019 0.00000 -0.02340 -0.02179 1.55933 A40 1.89171 0.00102 0.00000 -0.00305 -0.00346 1.88826 A41 2.21064 0.00013 0.00000 0.00414 0.00410 2.21474 A42 2.12416 -0.00109 0.00000 -0.01377 -0.01379 2.11037 A43 1.85860 -0.00422 0.00000 -0.00277 -0.00300 1.85560 A44 2.29911 -0.00054 0.00000 -0.00532 -0.00521 2.29389 A45 2.12514 0.00479 0.00000 0.00835 0.00841 2.13355 A46 1.91255 0.00666 0.00000 0.01119 0.01138 1.92393 A47 1.86754 -0.00506 0.00000 -0.00890 -0.00958 1.85795 A48 2.28822 0.00005 0.00000 0.00298 0.00329 2.29151 A49 2.12740 0.00501 0.00000 0.00600 0.00631 2.13371 D1 0.05606 -0.00017 0.00000 -0.04381 -0.04390 0.01216 D2 -2.83933 -0.00051 0.00000 -0.04001 -0.03970 -2.87904 D3 2.92191 0.00042 0.00000 -0.02846 -0.02898 2.89292 D4 0.02652 0.00007 0.00000 -0.02466 -0.02478 0.00173 D5 -0.61023 0.00115 0.00000 0.00126 0.00160 -0.60863 D6 1.13170 0.00088 0.00000 0.00169 -0.00013 1.13157 D7 2.94933 0.00069 0.00000 -0.00053 -0.00102 2.94831 D8 2.80930 0.00025 0.00000 -0.01435 -0.01355 2.79576 D9 -1.73195 -0.00002 0.00000 -0.01392 -0.01528 -1.74723 D10 0.08567 -0.00021 0.00000 -0.01615 -0.01617 0.06950 D11 0.61981 -0.00097 0.00000 -0.01587 -0.01632 0.60349 D12 -1.11256 -0.00081 0.00000 -0.01542 -0.01392 -1.12648 D13 -2.92314 -0.00059 0.00000 -0.01874 -0.01855 -2.94169 D14 -2.77142 -0.00041 0.00000 -0.01822 -0.01906 -2.79048 D15 1.77940 -0.00026 0.00000 -0.01777 -0.01667 1.76273 D16 -0.03118 -0.00004 0.00000 -0.02109 -0.02130 -0.05248 D17 -0.70504 0.00116 0.00000 0.11925 0.11902 -0.58602 D18 1.35947 0.00104 0.00000 0.13213 0.13229 1.49176 D19 -2.89288 0.00085 0.00000 0.12482 0.12547 -2.76742 D20 1.08689 0.00038 0.00000 0.10591 0.10436 1.19125 D21 -3.13179 0.00026 0.00000 0.11880 0.11762 -3.01417 D22 -1.10095 0.00007 0.00000 0.11149 0.11080 -0.99015 D23 2.83194 0.00067 0.00000 0.11929 0.11856 2.95050 D24 -1.38674 0.00054 0.00000 0.13217 0.13183 -1.25491 D25 0.64410 0.00036 0.00000 0.12486 0.12501 0.76910 D26 0.81415 0.00029 0.00000 0.13039 0.13036 0.94451 D27 -1.09315 -0.00077 0.00000 0.11350 0.11276 -0.98040 D28 3.06586 0.00031 0.00000 0.12673 0.12627 -3.09105 D29 -1.28656 0.00135 0.00000 0.11457 0.11590 -1.17067 D30 3.08932 0.00029 0.00000 0.09768 0.09829 -3.09558 D31 0.96515 0.00138 0.00000 0.11091 0.11181 1.07695 D32 2.92977 0.00096 0.00000 0.12740 0.12787 3.05764 D33 1.02246 -0.00010 0.00000 0.11051 0.11027 1.13273 D34 -1.10171 0.00098 0.00000 0.12374 0.12378 -0.97793 D35 0.16956 0.00014 0.00000 -0.14703 -0.14726 0.02229 D36 2.23094 0.00001 0.00000 -0.15005 -0.15017 2.08078 D37 -2.00939 0.00025 0.00000 -0.15008 -0.14960 -2.15900 D38 -1.87533 0.00000 0.00000 -0.16195 -0.16212 -2.03745 D39 0.18605 -0.00012 0.00000 -0.16497 -0.16502 0.02103 D40 2.22890 0.00011 0.00000 -0.16500 -0.16446 2.06444 D41 2.35992 -0.00020 0.00000 -0.15709 -0.15781 2.20211 D42 -1.86188 -0.00033 0.00000 -0.16012 -0.16071 -2.02259 D43 0.18097 -0.00010 0.00000 -0.16014 -0.16015 0.02082 D44 0.45347 -0.00072 0.00000 0.10118 0.10118 0.55465 D45 -1.32450 -0.00004 0.00000 0.09950 0.10098 -1.22352 D46 -3.09287 -0.00022 0.00000 0.10097 0.10154 -2.99133 D47 -1.62039 -0.00079 0.00000 0.09945 0.09916 -1.52123 D48 2.88483 -0.00011 0.00000 0.09777 0.09896 2.98379 D49 1.11646 -0.00030 0.00000 0.09924 0.09952 1.21598 D50 2.63846 -0.00048 0.00000 0.10161 0.10077 2.73923 D51 0.86049 0.00019 0.00000 0.09994 0.10057 0.96106 D52 -0.90788 0.00001 0.00000 0.10140 0.10113 -0.80675 D53 -1.14392 0.00021 0.00000 0.12625 0.12599 -1.01793 D54 0.79664 0.00187 0.00000 0.11788 0.11780 0.91444 D55 2.89838 0.00046 0.00000 0.12060 0.12046 3.01884 D56 0.98354 -0.00045 0.00000 0.11783 0.11655 1.10009 D57 2.92410 0.00122 0.00000 0.10947 0.10837 3.03247 D58 -1.25735 -0.00019 0.00000 0.11219 0.11103 -1.14632 D59 3.02414 -0.00012 0.00000 0.12672 0.12629 -3.13276 D60 -1.31848 0.00155 0.00000 0.11836 0.11810 -1.20038 D61 0.78325 0.00014 0.00000 0.12108 0.12077 0.90402 D62 0.18325 -0.00055 0.00000 -0.14143 -0.14237 0.04089 D63 1.85711 -0.00026 0.00000 -0.07565 -0.07545 1.78166 D64 -1.63902 -0.00026 0.00000 -0.11696 -0.11624 -1.75526 D65 -1.64508 -0.00054 0.00000 -0.08869 -0.08990 -1.73498 D66 0.02878 -0.00025 0.00000 -0.02290 -0.02299 0.00579 D67 2.81583 -0.00025 0.00000 -0.06422 -0.06377 2.75206 D68 1.93312 -0.00068 0.00000 -0.10573 -0.10752 1.82560 D69 -2.67620 -0.00040 0.00000 -0.03995 -0.04060 -2.71681 D70 0.11085 -0.00040 0.00000 -0.08126 -0.08139 0.02946 D71 -1.84663 -0.00063 0.00000 0.00962 0.01279 -1.83384 D72 1.30276 -0.00079 0.00000 -0.00189 0.00085 1.30361 D73 0.08326 -0.00054 0.00000 0.00873 0.00820 0.09146 D74 -3.05053 -0.00070 0.00000 -0.00277 -0.00374 -3.05427 D75 2.82396 -0.00014 0.00000 0.02247 0.02240 2.84636 D76 -0.30984 -0.00030 0.00000 0.01096 0.01046 -0.29938 D77 1.76300 0.00060 0.00000 0.05525 0.05228 1.81527 D78 -1.35030 -0.00059 0.00000 0.04415 0.04173 -1.30856 D79 -0.13040 0.00117 0.00000 0.02900 0.02949 -0.10091 D80 3.03949 -0.00001 0.00000 0.01790 0.01895 3.05844 D81 -2.93851 0.00091 0.00000 0.06365 0.06319 -2.87533 D82 0.23138 -0.00027 0.00000 0.05255 0.05264 0.28402 D83 0.18488 -0.00070 0.00000 -0.02192 -0.02295 0.16193 D84 -2.98155 0.00026 0.00000 -0.01242 -0.01385 -2.99540 D85 -0.16854 0.00063 0.00000 0.00880 0.00983 -0.15871 D86 2.96613 0.00075 0.00000 0.01901 0.02043 2.98656 Item Value Threshold Converged? Maximum Force 0.007326 0.000450 NO RMS Force 0.001388 0.000300 NO Maximum Displacement 0.364008 0.001800 NO RMS Displacement 0.095012 0.001200 NO Predicted change in Energy=-1.874528D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.412464 -1.734071 -2.664547 2 6 0 -4.338029 -0.340739 -2.689217 3 6 0 -4.761007 0.323265 -3.810791 4 6 0 -5.933308 -0.209119 -4.615671 5 6 0 -5.998460 -1.767578 -4.606847 6 6 0 -4.893198 -2.388980 -3.770374 7 6 0 -3.276212 -1.828220 -5.193100 8 6 0 -3.234532 -0.462630 -5.250075 9 6 0 -2.092924 -0.000098 -4.427099 10 8 0 -1.577275 -1.133542 -3.800297 11 6 0 -2.165452 -2.283392 -4.323755 12 1 0 -3.882869 -2.276025 -1.905960 13 1 0 -3.751190 0.168391 -1.950488 14 1 0 -4.537746 1.368742 -3.913103 15 1 0 -6.835039 0.178261 -4.153051 16 1 0 -5.913317 0.173944 -5.627056 17 1 0 -6.939356 -2.070744 -4.159359 18 1 0 -5.990096 -2.165256 -5.612866 19 1 0 -4.788576 -3.456277 -3.833361 20 1 0 -3.707268 -2.487592 -5.910841 21 1 0 -3.648725 0.158543 -6.009526 22 8 0 -1.637842 1.086737 -4.250005 23 8 0 -1.774489 -3.375895 -4.055319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395538 0.000000 3 C 2.380754 1.370306 0.000000 4 C 2.906085 2.504688 1.518405 0.000000 5 C 2.507795 2.910362 2.556681 1.559845 0.000000 6 C 1.372175 2.381681 2.715766 2.558935 1.519023 7 C 2.773719 3.099917 2.957073 3.164659 2.785319 8 C 3.112723 2.791157 2.240379 2.783905 3.123448 9 C 3.390210 2.859505 2.757367 3.850688 4.290630 10 O 3.112694 3.079740 3.501221 4.527076 4.538656 11 C 2.846716 3.341513 3.714122 4.310981 3.877905 12 H 1.072212 2.136819 3.340033 3.977302 3.468289 13 H 2.136944 1.072061 2.122368 3.465163 3.981764 14 H 3.346944 2.111896 1.073934 2.220550 3.528664 15 H 3.426591 2.940617 2.107078 1.084988 2.166122 16 H 3.830084 3.373029 2.156139 1.081683 2.194900 17 H 2.955164 3.452700 3.255454 2.164717 1.085099 18 H 3.371562 3.821768 3.309210 2.196382 1.081801 19 H 2.115084 3.349424 3.779710 3.530787 2.216710 20 H 3.406395 3.922461 3.663536 3.438627 2.732834 21 H 3.918440 3.427663 2.469563 2.701357 3.346447 22 O 4.262531 3.429978 3.244990 4.501553 5.223929 23 O 3.404225 4.201208 4.760554 5.257208 4.553328 6 7 8 9 10 6 C 0.000000 7 C 2.225589 0.000000 8 C 2.941346 1.367413 0.000000 9 C 3.738928 2.308453 1.481383 0.000000 10 O 3.545754 2.304097 2.301843 1.394083 0.000000 11 C 2.785315 1.482137 2.305684 2.286782 1.393599 12 H 2.123573 3.372514 3.858996 3.839257 3.195238 13 H 3.340107 3.837524 3.398882 2.985270 3.137313 14 H 3.777194 3.667481 2.615298 2.848696 3.877955 15 H 3.241591 4.215793 3.818095 4.753375 5.430409 16 H 3.325131 3.339356 2.779070 4.008191 4.883424 17 H 2.106976 3.813930 4.183469 5.277041 5.455198 18 H 2.155926 2.766760 3.259399 4.613231 4.880864 19 H 1.074261 2.605131 3.658423 4.423148 3.963414 20 H 2.449032 1.065708 2.181871 3.315905 3.290094 21 H 3.612809 2.180033 1.064977 2.224805 3.292579 22 O 4.786230 3.474285 2.439283 1.191500 2.266174 23 O 3.283526 2.438241 3.470775 3.411103 2.265409 11 12 13 14 15 11 C 0.000000 12 H 2.965689 0.000000 13 H 3.762739 2.448365 0.000000 14 H 4.374299 4.212103 2.431331 0.000000 15 H 5.281469 4.448398 3.789658 2.598534 0.000000 16 H 4.667289 4.896083 4.265206 2.501474 1.738471 17 H 4.781465 3.802902 4.478531 4.202194 2.251431 18 H 4.037779 4.265422 4.885860 4.181825 2.887397 19 H 2.914949 2.434784 4.214215 4.832192 4.183310 20 H 2.222102 4.014308 4.768708 4.421760 4.469849 21 H 3.317374 4.777154 4.060343 2.578745 3.687748 22 O 3.411977 4.673635 3.255361 2.932996 5.276891 23 O 1.190996 3.205421 4.571611 5.492485 6.184718 16 17 18 19 20 16 H 0.000000 17 H 2.871501 0.000000 18 H 2.340503 1.738594 0.000000 19 H 4.202487 2.579114 2.505399 0.000000 20 H 3.468568 3.699709 2.324649 2.534463 0.000000 21 H 2.296715 4.384187 3.322559 4.370570 2.648622 22 O 4.583573 6.171220 5.601336 5.544339 4.451599 23 O 5.674646 5.328236 4.654346 3.023317 2.822708 21 22 23 21 H 0.000000 22 O 2.828623 0.000000 23 O 4.452408 4.468966 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.831886 -0.740972 1.419543 2 6 0 -0.810893 0.654000 1.453301 3 6 0 -1.239577 1.347592 0.351984 4 6 0 -2.376233 0.805143 -0.496142 5 6 0 -2.381297 -0.753682 -0.552308 6 6 0 -1.267617 -1.367046 0.278915 7 6 0 0.351069 -0.686765 -1.088682 8 6 0 0.340970 0.680611 -1.088954 9 6 0 1.449343 1.151402 -0.226190 10 8 0 1.997370 0.013204 0.363420 11 6 0 1.463251 -1.135322 -0.217718 12 1 0 -0.295064 -1.293571 2.165262 13 1 0 -0.257122 1.153814 2.223261 14 1 0 -1.055105 2.404122 0.296782 15 1 0 -3.300179 1.138523 -0.035295 16 1 0 -2.353418 1.230429 -1.490450 17 1 0 -3.317444 -1.110608 -0.135566 18 1 0 -2.340044 -1.108565 -1.573409 19 1 0 -1.120775 -2.426072 0.174328 20 1 0 -0.041623 -1.331559 -1.840858 21 1 0 -0.083596 1.316709 -1.830101 22 8 0 1.858958 2.246381 0.003829 23 8 0 1.891371 -2.222458 0.013195 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2386040 0.8927804 0.6729273 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6433345235 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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. NBasis= 137 RedAO= T EigKep= 2.90D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\new\Files\endo_opt+freq_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999754 0.022127 -0.000749 0.001302 Ang= 2.54 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+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. Keep R1 ints in memory in canonical form, NReq=46075041. 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) = -605.610213333 A.U. after 15 cycles NFock= 15 Conv=0.57D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000333133 -0.001181885 -0.001792276 2 6 -0.000269879 0.000807282 -0.000870249 3 6 -0.000355879 0.001150943 -0.000086799 4 6 0.000199851 -0.000039362 0.000518371 5 6 0.000038856 -0.000057928 0.000721451 6 6 -0.000505766 -0.000935298 0.001149053 7 6 0.000141555 -0.001386416 0.000415900 8 6 0.000865446 0.001950198 0.000837913 9 6 -0.000450663 0.001930852 0.001300405 10 8 -0.002068268 -0.000407920 -0.002799170 11 6 0.001037252 -0.001660010 0.000356709 12 1 -0.000292059 -0.000381092 -0.000081047 13 1 -0.000014624 0.000265138 -0.000117934 14 1 -0.000487128 0.000150945 -0.000112958 15 1 0.000166840 0.000250798 0.000091432 16 1 0.000471630 0.000129618 0.000183844 17 1 0.000235171 -0.000406377 -0.000074830 18 1 0.000540944 -0.000070020 0.000052518 19 1 -0.000083113 0.000070053 0.000274811 20 1 0.000205870 0.000181631 0.000390670 21 1 0.000892493 0.000253850 0.000022198 22 8 -0.000114513 0.001188059 -0.000647247 23 8 -0.000487150 -0.001803059 0.000267236 ------------------------------------------------------------------- Cartesian Forces: Max 0.002799170 RMS 0.000836229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002930481 RMS 0.000595583 Search for a saddle point. Step number 34 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 32 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05094 0.00027 0.00240 0.01144 0.01336 Eigenvalues --- 0.01568 0.01765 0.01798 0.02098 0.02446 Eigenvalues --- 0.02936 0.02984 0.03592 0.03694 0.04369 Eigenvalues --- 0.04869 0.05162 0.05182 0.05578 0.05886 Eigenvalues --- 0.06764 0.07245 0.07391 0.07600 0.07940 Eigenvalues --- 0.08429 0.08506 0.09679 0.10215 0.10966 Eigenvalues --- 0.11149 0.12362 0.13065 0.14264 0.15433 Eigenvalues --- 0.15713 0.20168 0.22859 0.24585 0.24650 Eigenvalues --- 0.24922 0.25841 0.28291 0.28916 0.29732 Eigenvalues --- 0.32621 0.35514 0.35529 0.35777 0.35805 Eigenvalues --- 0.35809 0.35831 0.36024 0.36035 0.37109 Eigenvalues --- 0.37118 0.39206 0.39665 0.44029 0.44918 Eigenvalues --- 0.48723 1.10368 1.108741000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R15 D69 D67 R1 1 0.56857 0.56564 -0.14763 0.14621 0.13981 D14 D82 D11 D8 D5 1 -0.13103 -0.12814 -0.12530 0.12351 0.11879 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.17789 0.13981 0.00037 -0.05094 2 R2 0.14044 -0.08505 0.00013 0.00027 3 R3 0.00021 0.00107 -0.00051 0.00240 4 R4 0.13558 -0.08959 0.00035 0.01144 5 R5 0.00018 0.00180 0.00020 0.01336 6 R6 -0.03484 0.00566 0.00058 0.01568 7 R7 -0.66626 0.56857 0.00008 0.01765 8 R8 -0.00098 -0.00095 0.00012 0.01798 9 R9 0.00318 0.00812 0.00010 0.02098 10 R10 0.00057 -0.00166 -0.00059 0.02446 11 R11 -0.00040 0.00154 0.00017 0.02936 12 R12 -0.02330 -0.00268 -0.00002 0.02984 13 R13 0.00059 0.00184 -0.00002 0.03592 14 R14 -0.00038 0.00008 -0.00024 0.03694 15 R15 -0.54175 0.56564 -0.00022 0.04369 16 R16 -0.00093 -0.00047 0.00014 0.04869 17 R17 0.14770 -0.11151 0.00018 0.05162 18 R18 -0.03385 0.00226 -0.00034 0.05182 19 R19 -0.00271 -0.00508 0.00023 0.05578 20 R20 -0.03150 0.00723 -0.00009 0.05886 21 R21 -0.00284 -0.00583 -0.00047 0.06764 22 R22 0.00487 -0.00160 -0.00001 0.07245 23 R23 0.00036 -0.00161 -0.00011 0.07391 24 R24 0.00363 -0.00031 -0.00014 0.07600 25 R25 0.00028 -0.00231 0.00001 0.07940 26 A1 0.03280 0.01669 -0.00001 0.08429 27 A2 -0.00984 -0.01997 -0.00058 0.08506 28 A3 -0.02782 0.00288 -0.00051 0.09679 29 A4 0.02839 0.00813 0.00025 0.10215 30 A5 -0.00898 -0.01433 -0.00083 0.10966 31 A6 -0.02358 0.00539 -0.00027 0.11149 32 A7 -0.02423 0.03449 0.00008 0.12362 33 A8 -0.02892 -0.04579 0.00025 0.13065 34 A9 0.02456 0.00559 -0.00028 0.14264 35 A10 0.00200 -0.05580 0.00004 0.15433 36 A11 0.02022 0.00328 -0.00050 0.15713 37 A12 -0.02554 -0.00781 0.00027 0.20168 38 A13 0.01499 0.02044 0.00081 0.22859 39 A14 0.00581 -0.01099 0.00049 0.24585 40 A15 -0.01797 0.01122 -0.00004 0.24650 41 A16 -0.00313 -0.01434 -0.00006 0.24922 42 A17 0.00212 -0.00047 -0.00040 0.25841 43 A18 -0.00226 -0.00854 0.00061 0.28291 44 A19 0.02759 0.01840 0.00100 0.28916 45 A20 -0.00717 -0.00875 0.00365 0.29732 46 A21 -0.00103 -0.00272 0.00023 0.32621 47 A22 0.00429 -0.00432 -0.00011 0.35514 48 A23 -0.02415 0.00181 -0.00002 0.35529 49 A24 -0.00042 -0.00613 0.00007 0.35777 50 A25 -0.03864 0.02990 0.00023 0.35805 51 A26 -0.08612 -0.04160 -0.00008 0.35809 52 A27 0.03464 0.00679 -0.00044 0.35831 53 A28 -0.04025 -0.04704 0.00010 0.36024 54 A29 0.02422 0.00821 -0.00013 0.36035 55 A30 0.07804 -0.02200 0.00001 0.37109 56 A31 0.09071 -0.02407 0.00005 0.37118 57 A32 -0.03540 -0.07321 -0.00029 0.39206 58 A33 -0.09865 -0.04837 -0.00251 0.39665 59 A34 -0.01929 0.02275 -0.00280 0.44029 60 A35 0.03354 0.02027 -0.00096 0.44918 61 A36 0.00628 0.01754 0.00421 0.48723 62 A37 -0.01313 -0.00563 -0.00022 1.10368 63 A38 -0.00101 -0.06899 0.00200 1.10874 64 A39 -0.02878 -0.04959 0.000001000.00000 65 A40 -0.02794 0.01346 0.000001000.00000 66 A41 0.01293 0.02013 0.000001000.00000 67 A42 0.03491 0.01552 0.000001000.00000 68 A43 0.02554 -0.00921 0.000001000.00000 69 A44 -0.02550 0.00298 0.000001000.00000 70 A45 0.00001 0.00648 0.000001000.00000 71 A46 -0.00350 -0.00695 0.000001000.00000 72 A47 0.02192 -0.01251 0.000001000.00000 73 A48 -0.02380 0.00486 0.000001000.00000 74 A49 0.00188 0.00766 0.000001000.00000 75 D1 0.00547 0.00225 0.000001000.00000 76 D2 0.02729 0.00506 0.000001000.00000 77 D3 -0.01932 0.00101 0.000001000.00000 78 D4 0.00250 0.00382 0.000001000.00000 79 D5 0.04443 0.11879 0.000001000.00000 80 D6 -0.06558 0.04483 0.000001000.00000 81 D7 -0.01616 -0.00461 0.000001000.00000 82 D8 0.06657 0.12351 0.000001000.00000 83 D9 -0.04344 0.04955 0.000001000.00000 84 D10 0.00598 0.00011 0.000001000.00000 85 D11 -0.04444 -0.12530 0.000001000.00000 86 D12 -0.02324 -0.03971 0.000001000.00000 87 D13 0.01740 -0.00422 0.000001000.00000 88 D14 -0.06421 -0.13103 0.000001000.00000 89 D15 -0.04301 -0.04544 0.000001000.00000 90 D16 -0.00237 -0.00995 0.000001000.00000 91 D17 0.04487 0.11650 0.000001000.00000 92 D18 0.05336 0.10369 0.000001000.00000 93 D19 0.04459 0.09309 0.000001000.00000 94 D20 0.00771 0.03542 0.000001000.00000 95 D21 0.01620 0.02261 0.000001000.00000 96 D22 0.00743 0.01201 0.000001000.00000 97 D23 -0.01691 -0.00229 0.000001000.00000 98 D24 -0.00842 -0.01510 0.000001000.00000 99 D25 -0.01719 -0.02570 0.000001000.00000 100 D26 -0.01248 0.01002 0.000001000.00000 101 D27 0.02000 0.02157 0.000001000.00000 102 D28 -0.01319 0.01059 0.000001000.00000 103 D29 0.01659 -0.00614 0.000001000.00000 104 D30 0.04907 0.00541 0.000001000.00000 105 D31 0.01588 -0.00558 0.000001000.00000 106 D32 -0.00073 0.00231 0.000001000.00000 107 D33 0.03175 0.01385 0.000001000.00000 108 D34 -0.00144 0.00287 0.000001000.00000 109 D35 -0.00019 -0.00605 0.000001000.00000 110 D36 0.01700 -0.00603 0.000001000.00000 111 D37 0.01155 -0.02036 0.000001000.00000 112 D38 -0.01435 0.00450 0.000001000.00000 113 D39 0.00284 0.00452 0.000001000.00000 114 D40 -0.00261 -0.00981 0.000001000.00000 115 D41 -0.01093 0.02385 0.000001000.00000 116 D42 0.00626 0.02387 0.000001000.00000 117 D43 0.00081 0.00954 0.000001000.00000 118 D44 -0.04781 -0.10795 0.000001000.00000 119 D45 0.08555 -0.03628 0.000001000.00000 120 D46 0.01411 0.01168 0.000001000.00000 121 D47 -0.05761 -0.10503 0.000001000.00000 122 D48 0.07575 -0.03336 0.000001000.00000 123 D49 0.00432 0.01460 0.000001000.00000 124 D50 -0.04697 -0.09621 0.000001000.00000 125 D51 0.08639 -0.02454 0.000001000.00000 126 D52 0.01495 0.02342 0.000001000.00000 127 D53 0.02948 -0.01506 0.000001000.00000 128 D54 0.01545 -0.02316 0.000001000.00000 129 D55 0.01113 -0.01255 0.000001000.00000 130 D56 -0.03348 -0.00153 0.000001000.00000 131 D57 -0.04752 -0.00963 0.000001000.00000 132 D58 -0.05183 0.00098 0.000001000.00000 133 D59 -0.00447 -0.00603 0.000001000.00000 134 D60 -0.01850 -0.01412 0.000001000.00000 135 D61 -0.02281 -0.00351 0.000001000.00000 136 D62 0.00564 0.00199 0.000001000.00000 137 D63 -0.01116 -0.07227 0.000001000.00000 138 D64 0.04901 0.06346 0.000001000.00000 139 D65 0.01686 0.08474 0.000001000.00000 140 D66 0.00005 0.01048 0.000001000.00000 141 D67 0.06023 0.14621 0.000001000.00000 142 D68 -0.03438 -0.07337 0.000001000.00000 143 D69 -0.05119 -0.14763 0.000001000.00000 144 D70 0.00898 -0.01190 0.000001000.00000 145 D71 -0.06919 0.01576 0.000001000.00000 146 D72 -0.06714 0.01861 0.000001000.00000 147 D73 0.01054 -0.03291 0.000001000.00000 148 D74 0.01259 -0.03007 0.000001000.00000 149 D75 0.06619 0.11366 0.000001000.00000 150 D76 0.06824 0.11651 0.000001000.00000 151 D77 -0.03015 -0.01364 0.000001000.00000 152 D78 -0.03276 -0.02993 0.000001000.00000 153 D79 -0.01071 0.01549 0.000001000.00000 154 D80 -0.01332 -0.00080 0.000001000.00000 155 D81 -0.06187 -0.11185 0.000001000.00000 156 D82 -0.06447 -0.12814 0.000001000.00000 157 D83 0.01899 -0.03911 0.000001000.00000 158 D84 0.02094 -0.02469 0.000001000.00000 159 D85 -0.01836 0.04554 0.000001000.00000 160 D86 -0.02009 0.04301 0.000001000.00000 RFO step: Lambda0=2.752583395D-06 Lambda=-3.33323129D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02882930 RMS(Int)= 0.00033617 Iteration 2 RMS(Cart)= 0.00045654 RMS(Int)= 0.00012484 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00012484 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63718 0.00185 0.00000 -0.00082 -0.00082 2.63637 R2 2.59303 -0.00144 0.00000 -0.00142 -0.00139 2.59165 R3 2.02619 -0.00001 0.00000 -0.00004 -0.00004 2.02614 R4 2.58950 -0.00044 0.00000 0.00080 0.00077 2.59027 R5 2.02590 0.00004 0.00000 0.00011 0.00011 2.02601 R6 2.86937 -0.00094 0.00000 0.00040 0.00044 2.86981 R7 4.23370 0.00001 0.00000 -0.02597 -0.02600 4.20771 R8 2.02944 0.00006 0.00000 0.00001 0.00001 2.02945 R9 2.94768 0.00089 0.00000 -0.00199 -0.00195 2.94573 R10 2.05033 -0.00001 0.00000 0.00008 0.00008 2.05041 R11 2.04408 -0.00012 0.00000 0.00047 0.00047 2.04455 R12 2.87054 -0.00077 0.00000 -0.00088 -0.00089 2.86965 R13 2.05054 -0.00012 0.00000 -0.00012 -0.00012 2.05042 R14 2.04431 -0.00002 0.00000 -0.00050 -0.00050 2.04381 R15 4.20575 -0.00005 0.00000 0.02102 0.02102 4.22677 R16 2.03006 -0.00009 0.00000 -0.00021 -0.00021 2.02985 R17 2.58404 0.00293 0.00000 0.00300 0.00298 2.58702 R18 2.80083 -0.00055 0.00000 -0.00267 -0.00267 2.79816 R19 2.01390 -0.00046 0.00000 -0.00119 -0.00119 2.01270 R20 2.79941 -0.00121 0.00000 0.00168 0.00169 2.80110 R21 2.01252 -0.00021 0.00000 0.00102 0.00102 2.01354 R22 2.63444 0.00102 0.00000 -0.00194 -0.00196 2.63248 R23 2.25161 0.00094 0.00000 0.00011 0.00011 2.25172 R24 2.63352 0.00053 0.00000 0.00105 0.00103 2.63455 R25 2.25066 0.00155 0.00000 0.00100 0.00100 2.25166 A1 2.07255 0.00020 0.00000 0.00468 0.00465 2.07720 A2 2.08382 0.00038 0.00000 0.00004 0.00002 2.08385 A3 2.09667 -0.00050 0.00000 -0.00303 -0.00303 2.09364 A4 2.07351 0.00027 0.00000 -0.00165 -0.00173 2.07178 A5 2.08423 0.00019 0.00000 0.00226 0.00229 2.08652 A6 2.09768 -0.00043 0.00000 0.00069 0.00072 2.09840 A7 2.09703 -0.00056 0.00000 -0.00501 -0.00497 2.09206 A8 1.71684 -0.00035 0.00000 -0.01092 -0.01098 1.70586 A9 2.07777 0.00045 0.00000 0.00361 0.00358 2.08135 A10 1.63334 0.00027 0.00000 0.02030 0.02014 1.65348 A11 2.03906 0.00013 0.00000 -0.00386 -0.00395 2.03510 A12 1.70989 0.00004 0.00000 0.00421 0.00444 1.71433 A13 1.96011 0.00024 0.00000 0.00515 0.00500 1.96512 A14 1.86550 -0.00014 0.00000 -0.00499 -0.00496 1.86054 A15 1.93606 -0.00047 0.00000 -0.00092 -0.00086 1.93520 A16 1.89610 -0.00002 0.00000 0.00094 0.00110 1.89720 A17 1.93894 0.00025 0.00000 -0.00184 -0.00189 1.93704 A18 1.86251 0.00011 0.00000 0.00139 0.00136 1.86387 A19 1.96215 0.00043 0.00000 -0.00251 -0.00271 1.95944 A20 1.89409 0.00010 0.00000 0.00521 0.00536 1.89945 A21 1.94088 0.00004 0.00000 -0.00392 -0.00400 1.93688 A22 1.86454 -0.00029 0.00000 0.00753 0.00758 1.87212 A23 1.93487 -0.00042 0.00000 -0.00494 -0.00491 1.92997 A24 1.86241 0.00012 0.00000 -0.00048 -0.00049 1.86192 A25 2.09838 -0.00034 0.00000 0.00537 0.00531 2.10369 A26 1.71164 -0.00024 0.00000 -0.00053 -0.00057 1.71107 A27 2.07981 0.00024 0.00000 -0.00306 -0.00314 2.07667 A28 1.64442 0.00006 0.00000 -0.02035 -0.02050 1.62391 A29 2.03197 0.00015 0.00000 0.00324 0.00329 2.03527 A30 1.71337 0.00006 0.00000 0.00722 0.00743 1.72080 A31 1.87591 0.00004 0.00000 -0.00115 -0.00161 1.87430 A32 1.66309 -0.00039 0.00000 -0.01545 -0.01526 1.64782 A33 1.55156 0.00008 0.00000 0.00753 0.00777 1.55934 A34 1.88419 0.00069 0.00000 0.00400 0.00403 1.88822 A35 2.21700 -0.00011 0.00000 -0.00178 -0.00181 2.21519 A36 2.10383 -0.00052 0.00000 0.00074 0.00072 2.10456 A37 1.87841 -0.00026 0.00000 0.00382 0.00328 1.88169 A38 1.62948 -0.00013 0.00000 0.02152 0.02182 1.65130 A39 1.55933 0.00019 0.00000 -0.00322 -0.00298 1.55635 A40 1.88826 0.00052 0.00000 -0.00187 -0.00198 1.88627 A41 2.21474 -0.00001 0.00000 0.00167 0.00164 2.21638 A42 2.11037 -0.00047 0.00000 -0.00814 -0.00822 2.10215 A43 1.85560 -0.00187 0.00000 -0.00037 -0.00046 1.85515 A44 2.29389 -0.00012 0.00000 -0.00257 -0.00254 2.29136 A45 2.13355 0.00199 0.00000 0.00305 0.00308 2.13663 A46 1.92393 0.00286 0.00000 0.00599 0.00590 1.92983 A47 1.85795 -0.00213 0.00000 -0.00317 -0.00328 1.85468 A48 2.29151 0.00005 0.00000 0.00131 0.00134 2.29285 A49 2.13371 0.00208 0.00000 0.00182 0.00185 2.13556 D1 0.01216 -0.00012 0.00000 0.00150 0.00151 0.01366 D2 -2.87904 -0.00019 0.00000 -0.00437 -0.00431 -2.88335 D3 2.89292 0.00013 0.00000 0.00818 0.00813 2.90106 D4 0.00173 0.00006 0.00000 0.00231 0.00232 0.00405 D5 -0.60863 0.00043 0.00000 0.01226 0.01229 -0.59634 D6 1.13157 0.00027 0.00000 -0.01083 -0.01106 1.12051 D7 2.94831 0.00025 0.00000 -0.00351 -0.00354 2.94476 D8 2.79576 0.00004 0.00000 0.00505 0.00515 2.80090 D9 -1.74723 -0.00013 0.00000 -0.01803 -0.01820 -1.76543 D10 0.06950 -0.00014 0.00000 -0.01072 -0.01068 0.05882 D11 0.60349 -0.00024 0.00000 -0.00086 -0.00086 0.60263 D12 -1.12648 -0.00021 0.00000 -0.01695 -0.01673 -1.14321 D13 -2.94169 -0.00017 0.00000 -0.01631 -0.01629 -2.95798 D14 -2.79048 -0.00007 0.00000 0.00528 0.00522 -2.78526 D15 1.76273 -0.00004 0.00000 -0.01081 -0.01065 1.75209 D16 -0.05248 0.00000 0.00000 -0.01017 -0.01021 -0.06269 D17 -0.58602 0.00035 0.00000 -0.01795 -0.01801 -0.60402 D18 1.49176 0.00038 0.00000 -0.01702 -0.01696 1.47480 D19 -2.76742 0.00019 0.00000 -0.01871 -0.01862 -2.78604 D20 1.19125 -0.00001 0.00000 -0.01935 -0.01965 1.17160 D21 -3.01417 0.00002 0.00000 -0.01842 -0.01860 -3.03276 D22 -0.99015 -0.00017 0.00000 -0.02011 -0.02026 -1.01041 D23 2.95050 0.00020 0.00000 -0.00451 -0.00468 2.94582 D24 -1.25491 0.00023 0.00000 -0.00358 -0.00363 -1.25854 D25 0.76910 0.00004 0.00000 -0.00527 -0.00530 0.76381 D26 0.94451 -0.00005 0.00000 0.04732 0.04734 0.99185 D27 -0.98040 -0.00050 0.00000 0.04087 0.04081 -0.93959 D28 -3.09105 -0.00004 0.00000 0.04875 0.04870 -3.04235 D29 -1.17067 0.00052 0.00000 0.04996 0.05008 -1.12059 D30 -3.09558 0.00007 0.00000 0.04351 0.04355 -3.05202 D31 1.07695 0.00053 0.00000 0.05139 0.05144 1.12840 D32 3.05764 0.00034 0.00000 0.04941 0.04942 3.10706 D33 1.13273 -0.00012 0.00000 0.04295 0.04289 1.17562 D34 -0.97793 0.00034 0.00000 0.05084 0.05078 -0.92715 D35 0.02229 0.00006 0.00000 0.03056 0.03055 0.05285 D36 2.08078 0.00001 0.00000 0.04173 0.04178 2.12256 D37 -2.15900 0.00025 0.00000 0.04205 0.04212 -2.11687 D38 -2.03745 0.00009 0.00000 0.03303 0.03297 -2.00448 D39 0.02103 0.00005 0.00000 0.04420 0.04420 0.06523 D40 2.06444 0.00028 0.00000 0.04452 0.04454 2.10898 D41 2.20211 -0.00018 0.00000 0.03183 0.03174 2.23386 D42 -2.02259 -0.00023 0.00000 0.04300 0.04297 -1.97962 D43 0.02082 0.00001 0.00000 0.04332 0.04331 0.06413 D44 0.55465 -0.00027 0.00000 -0.03030 -0.03024 0.52441 D45 -1.22352 0.00005 0.00000 -0.01831 -0.01802 -1.24154 D46 -2.99133 -0.00007 0.00000 -0.01642 -0.01626 -3.00760 D47 -1.52123 -0.00045 0.00000 -0.04005 -0.04011 -1.56133 D48 2.98379 -0.00013 0.00000 -0.02806 -0.02789 2.95591 D49 1.21598 -0.00025 0.00000 -0.02617 -0.02614 1.18985 D50 2.73923 -0.00021 0.00000 -0.04120 -0.04127 2.69796 D51 0.96106 0.00010 0.00000 -0.02920 -0.02905 0.93202 D52 -0.80675 -0.00001 0.00000 -0.02732 -0.02730 -0.83404 D53 -1.01793 0.00011 0.00000 0.04547 0.04537 -0.97256 D54 0.91444 0.00071 0.00000 0.04375 0.04373 0.95818 D55 3.01884 0.00018 0.00000 0.04472 0.04466 3.06350 D56 1.10009 -0.00028 0.00000 0.04659 0.04652 1.14661 D57 3.03247 0.00032 0.00000 0.04488 0.04488 3.07735 D58 -1.14632 -0.00020 0.00000 0.04584 0.04581 -1.10051 D59 -3.13276 -0.00010 0.00000 0.04697 0.04691 -3.08585 D60 -1.20038 0.00050 0.00000 0.04526 0.04526 -1.15512 D61 0.90402 -0.00003 0.00000 0.04623 0.04619 0.95021 D62 0.04089 -0.00021 0.00000 -0.04806 -0.04815 -0.00726 D63 1.78166 -0.00026 0.00000 -0.02321 -0.02318 1.75848 D64 -1.75526 -0.00024 0.00000 -0.04778 -0.04772 -1.80298 D65 -1.73498 -0.00006 0.00000 -0.03184 -0.03197 -1.76695 D66 0.00579 -0.00011 0.00000 -0.00699 -0.00699 -0.00121 D67 2.75206 -0.00009 0.00000 -0.03156 -0.03154 2.72052 D68 1.82560 -0.00012 0.00000 -0.03978 -0.03995 1.78566 D69 -2.71681 -0.00017 0.00000 -0.01493 -0.01498 -2.73178 D70 0.02946 -0.00016 0.00000 -0.03949 -0.03952 -0.01006 D71 -1.83384 -0.00027 0.00000 -0.00295 -0.00255 -1.83640 D72 1.30361 -0.00032 0.00000 -0.01364 -0.01331 1.29030 D73 0.09146 -0.00022 0.00000 -0.00918 -0.00922 0.08224 D74 -3.05427 -0.00027 0.00000 -0.01987 -0.01997 -3.07424 D75 2.84636 -0.00007 0.00000 -0.00265 -0.00263 2.84372 D76 -0.29938 -0.00013 0.00000 -0.01334 -0.01339 -0.31277 D77 1.81527 0.00019 0.00000 0.03224 0.03186 1.84714 D78 -1.30856 -0.00023 0.00000 0.02491 0.02463 -1.28394 D79 -0.10091 0.00043 0.00000 0.02053 0.02057 -0.08034 D80 3.05844 0.00000 0.00000 0.01320 0.01333 3.07177 D81 -2.87533 0.00030 0.00000 0.04081 0.04068 -2.83465 D82 0.28402 -0.00012 0.00000 0.03349 0.03344 0.31746 D83 0.16193 -0.00025 0.00000 -0.02619 -0.02636 0.13557 D84 -2.99540 0.00010 0.00000 -0.01976 -0.01998 -3.01538 D85 -0.15871 0.00022 0.00000 0.02229 0.02243 -0.13627 D86 2.98656 0.00028 0.00000 0.03179 0.03199 3.01855 Item Value Threshold Converged? Maximum Force 0.002930 0.000450 NO RMS Force 0.000596 0.000300 NO Maximum Displacement 0.114068 0.001800 NO RMS Displacement 0.028838 0.001200 NO Predicted change in Energy=-1.795416D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.404662 -1.708311 -2.659112 2 6 0 -4.336200 -0.315523 -2.701201 3 6 0 -4.770126 0.331149 -3.829197 4 6 0 -5.945378 -0.224209 -4.614452 5 6 0 -5.989222 -1.782376 -4.605025 6 6 0 -4.887269 -2.383882 -3.750690 7 6 0 -3.285637 -1.814138 -5.204322 8 6 0 -3.226857 -0.446713 -5.233155 9 6 0 -2.079428 -0.018000 -4.398433 10 8 0 -1.564555 -1.174970 -3.817998 11 6 0 -2.178686 -2.306468 -4.352961 12 1 0 -3.873830 -2.238400 -1.893076 13 1 0 -3.751448 0.207425 -1.970425 14 1 0 -4.567561 1.379570 -3.943783 15 1 0 -6.843526 0.152005 -4.135827 16 1 0 -5.947478 0.157340 -5.626869 17 1 0 -6.935700 -2.103545 -4.182729 18 1 0 -5.948388 -2.176924 -5.611197 19 1 0 -4.772197 -3.450924 -3.795127 20 1 0 -3.735196 -2.450659 -5.930358 21 1 0 -3.613767 0.195778 -5.990013 22 8 0 -1.618798 1.060907 -4.189642 23 8 0 -1.813466 -3.411408 -4.097117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395105 0.000000 3 C 2.379508 1.370712 0.000000 4 C 2.898227 2.501664 1.518639 0.000000 5 C 2.510556 2.916965 2.560291 1.558811 0.000000 6 C 1.371440 2.383950 2.718691 2.555360 1.518551 7 C 2.782357 3.100830 2.949056 3.154369 2.769394 8 C 3.099121 2.767426 2.226622 2.796902 3.131965 9 C 3.359926 2.839390 2.772326 3.877468 4.294437 10 O 3.113467 3.109325 3.541780 4.553010 4.534979 11 C 2.860399 3.368537 3.734556 4.311861 3.854658 12 H 1.072188 2.136425 3.339835 3.969152 3.469511 13 H 2.137996 1.072120 2.123216 3.462733 3.988490 14 H 3.348421 2.114444 1.073941 2.218172 3.529343 15 H 3.404339 2.926333 2.103593 1.085029 2.166058 16 H 3.829950 3.373329 2.155920 1.081930 2.192807 17 H 2.980565 3.485592 3.277564 2.167723 1.085036 18 H 3.364148 3.812092 3.294579 2.192397 1.081535 19 H 2.112418 3.349255 3.782227 3.529778 2.218364 20 H 3.420572 3.917584 3.636538 3.401998 2.698841 21 H 3.917393 3.405822 2.454509 2.739519 3.387339 22 O 4.215700 3.390323 3.254740 4.533352 5.230430 23 O 3.417995 4.230517 4.777065 5.243908 4.510949 6 7 8 9 10 6 C 0.000000 7 C 2.236712 0.000000 8 C 2.950813 1.368991 0.000000 9 C 3.728397 2.308789 1.482278 0.000000 10 O 3.536443 2.300555 2.301365 1.393047 0.000000 11 C 2.775814 1.480724 2.309132 2.291070 1.394142 12 H 2.121074 3.389738 3.845107 3.798272 3.188881 13 H 3.342800 3.842107 3.368754 2.956635 3.179157 14 H 3.781939 3.664977 2.606775 2.889760 3.944558 15 H 3.225832 4.203092 3.826603 4.774358 5.452469 16 H 3.331951 3.339262 2.814546 4.062217 4.925148 17 H 2.112182 3.801364 4.195712 5.289556 5.463010 18 H 2.151810 2.717978 3.247041 4.593538 4.841225 19 H 1.074148 2.621977 3.671687 4.404538 3.933123 20 H 2.466309 1.065077 2.181811 3.317557 3.286507 21 H 3.645685 2.182828 1.065517 2.221041 3.285707 22 O 4.768874 3.474738 2.438789 1.191559 2.267202 23 O 3.259462 2.438126 3.475295 3.417125 2.267492 11 12 13 14 15 11 C 0.000000 12 H 2.988174 0.000000 13 H 3.803908 2.450107 0.000000 14 H 4.411464 4.216203 2.436001 0.000000 15 H 5.277496 4.423015 3.775313 2.593032 0.000000 16 H 4.679421 4.897019 4.265518 2.496156 1.739579 17 H 4.764382 3.825669 4.513794 4.218681 2.257920 18 H 3.976253 4.258167 4.875129 4.163604 2.898603 19 H 2.889162 2.427977 4.213666 4.837111 4.169841 20 H 2.220741 4.045234 4.769354 4.394310 4.433499 21 H 3.316719 4.772604 4.021962 2.549145 3.724414 22 O 3.417508 4.609210 3.193987 2.976104 5.303469 23 O 1.191526 3.237105 4.623261 5.528292 6.164488 16 17 18 19 20 16 H 0.000000 17 H 2.858973 0.000000 18 H 2.334317 1.738013 0.000000 19 H 4.213803 2.578063 2.510898 0.000000 20 H 3.433359 3.663048 2.252779 2.575871 0.000000 21 H 2.362109 4.425878 3.350174 4.411113 2.649893 22 O 4.649680 6.187346 5.590144 5.518712 4.454248 23 O 5.671522 5.287260 4.573179 2.974366 2.824333 21 22 23 21 H 0.000000 22 O 2.823063 0.000000 23 O 4.453754 4.477505 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.818881 -0.681299 1.443026 2 6 0 -0.815380 0.713695 1.425773 3 6 0 -1.260002 1.359290 0.301331 4 6 0 -2.394250 0.763586 -0.514073 5 6 0 -2.364820 -0.794846 -0.531834 6 6 0 -1.250475 -1.359214 0.331718 7 6 0 0.347077 -0.689419 -1.083233 8 6 0 0.341877 0.679554 -1.087837 9 6 0 1.453458 1.146591 -0.225623 10 8 0 2.012285 0.004852 0.344222 11 6 0 1.461323 -1.144461 -0.220714 12 1 0 -0.276801 -1.199494 2.209323 13 1 0 -0.268437 1.250367 2.175626 14 1 0 -1.105113 2.417911 0.208161 15 1 0 -3.317142 1.088801 -0.045250 16 1 0 -2.397071 1.162544 -1.519756 17 1 0 -3.302178 -1.167401 -0.132002 18 1 0 -2.288317 -1.169116 -1.543658 19 1 0 -1.084539 -2.418745 0.271268 20 1 0 -0.059575 -1.333281 -1.827858 21 1 0 -0.061913 1.316581 -1.840484 22 8 0 1.859144 2.241990 0.009608 23 8 0 1.873763 -2.235472 0.022848 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2378637 0.8937737 0.6721888 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.5878495998 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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. NBasis= 137 RedAO= T EigKep= 2.92D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\new\Files\endo_opt+freq_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 0.008729 -0.000351 -0.001236 Ang= 1.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+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. Keep R1 ints in memory in canonical form, NReq=46075041. 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) = -605.610248822 A.U. after 13 cycles NFock= 13 Conv=0.58D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000099848 -0.001295202 -0.000482643 2 6 -0.000786209 0.000444568 -0.000196264 3 6 -0.000163883 0.000613700 -0.000036381 4 6 0.000205726 0.000451444 0.000137351 5 6 0.000231817 -0.000208140 0.000210283 6 6 -0.000052618 -0.000079479 0.000143642 7 6 0.000628304 -0.000875112 0.000409920 8 6 0.000076640 0.000987378 -0.000195028 9 6 0.000378771 0.000859847 -0.000127035 10 8 -0.001383629 0.000113686 -0.000553642 11 6 -0.000135864 -0.000790467 0.000672326 12 1 -0.000040307 -0.000243246 -0.000066981 13 1 0.000012865 0.000155333 -0.000136708 14 1 0.000069600 0.000046306 0.000132793 15 1 0.000029658 0.000244882 -0.000135857 16 1 0.000539379 0.000139257 0.000158154 17 1 0.000298041 -0.000011830 0.000411848 18 1 -0.000288799 -0.000326858 0.000141446 19 1 -0.000082926 0.000054752 -0.000267970 20 1 0.000294763 -0.000107072 0.000297079 21 1 -0.000055308 -0.000122399 0.000136854 22 8 -0.000032833 0.000614328 -0.000247485 23 8 0.000156965 -0.000665676 -0.000405703 ------------------------------------------------------------------- Cartesian Forces: Max 0.001383629 RMS 0.000427067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001407557 RMS 0.000299666 Search for a saddle point. Step number 35 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 15 16 17 18 19 20 21 22 23 24 25 26 27 28 32 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05131 0.00087 0.00496 0.01206 0.01280 Eigenvalues --- 0.01550 0.01753 0.01780 0.02089 0.02444 Eigenvalues --- 0.02927 0.02999 0.03600 0.03699 0.04358 Eigenvalues --- 0.04861 0.05158 0.05191 0.05576 0.05858 Eigenvalues --- 0.06734 0.07223 0.07381 0.07586 0.07952 Eigenvalues --- 0.08395 0.08556 0.09744 0.10115 0.11047 Eigenvalues --- 0.11144 0.12403 0.13052 0.14311 0.15461 Eigenvalues --- 0.15744 0.20176 0.22876 0.24590 0.24660 Eigenvalues --- 0.24921 0.25876 0.28315 0.28936 0.29971 Eigenvalues --- 0.32625 0.35514 0.35529 0.35777 0.35806 Eigenvalues --- 0.35809 0.35834 0.36025 0.36036 0.37109 Eigenvalues --- 0.37119 0.39230 0.39764 0.44117 0.44977 Eigenvalues --- 0.48938 1.10370 1.109191000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R15 D69 D67 R1 1 0.56840 0.56635 -0.14695 0.14608 0.13923 D14 D82 D11 D8 D5 1 -0.13036 -0.12754 -0.12555 0.12302 0.11942 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.17737 0.13923 0.00009 -0.05131 2 R2 0.14220 -0.08523 -0.00030 0.00087 3 R3 0.00020 0.00102 0.00077 0.00496 4 R4 0.13435 -0.08939 -0.00046 0.01206 5 R5 0.00019 0.00184 -0.00039 0.01280 6 R6 -0.03405 0.00553 -0.00026 0.01550 7 R7 -0.66866 0.56840 -0.00015 0.01753 8 R8 -0.00099 -0.00094 0.00018 0.01780 9 R9 0.00257 0.00738 -0.00017 0.02089 10 R10 0.00058 -0.00158 -0.00017 0.02444 11 R11 -0.00036 0.00163 0.00008 0.02927 12 R12 -0.02457 -0.00180 -0.00006 0.02999 13 R13 0.00059 0.00194 0.00000 0.03600 14 R14 -0.00043 0.00005 -0.00006 0.03699 15 R15 -0.53969 0.56635 0.00004 0.04358 16 R16 -0.00095 -0.00047 -0.00001 0.04861 17 R17 0.14785 -0.11200 0.00007 0.05158 18 R18 -0.03453 0.00261 0.00013 0.05191 19 R19 -0.00284 -0.00498 0.00003 0.05576 20 R20 -0.03102 0.00735 0.00020 0.05858 21 R21 -0.00277 -0.00569 0.00009 0.06734 22 R22 0.00491 -0.00197 0.00009 0.07223 23 R23 0.00037 -0.00167 0.00001 0.07381 24 R24 0.00345 0.00005 -0.00012 0.07586 25 R25 0.00037 -0.00228 0.00007 0.07952 26 A1 0.03489 0.01600 0.00010 0.08395 27 A2 -0.01071 -0.01975 0.00043 0.08556 28 A3 -0.02875 0.00358 -0.00022 0.09744 29 A4 0.02663 0.00825 0.00015 0.10115 30 A5 -0.00783 -0.01450 -0.00042 0.11047 31 A6 -0.02281 0.00565 -0.00002 0.11144 32 A7 -0.02463 0.03584 -0.00003 0.12403 33 A8 -0.03063 -0.04549 0.00014 0.13052 34 A9 0.02612 0.00535 -0.00013 0.14311 35 A10 0.00457 -0.05676 0.00003 0.15461 36 A11 0.01951 0.00407 -0.00033 0.15744 37 A12 -0.02556 -0.00801 0.00018 0.20176 38 A13 0.01697 0.01991 0.00047 0.22876 39 A14 0.00481 -0.01003 0.00019 0.24590 40 A15 -0.01847 0.01126 0.00014 0.24660 41 A16 -0.00330 -0.01465 0.00009 0.24921 42 A17 0.00138 -0.00065 -0.00061 0.25876 43 A18 -0.00196 -0.00848 0.00032 0.28315 44 A19 0.02658 0.01846 0.00034 0.28936 45 A20 -0.00679 -0.00909 0.00157 0.29971 46 A21 -0.00100 -0.00285 0.00050 0.32625 47 A22 0.00515 -0.00422 -0.00010 0.35514 48 A23 -0.02432 0.00217 -0.00001 0.35529 49 A24 -0.00052 -0.00605 0.00002 0.35777 50 A25 -0.03929 0.02884 0.00009 0.35806 51 A26 -0.08635 -0.04180 -0.00005 0.35809 52 A27 0.03392 0.00700 -0.00028 0.35834 53 A28 -0.04244 -0.04613 0.00007 0.36025 54 A29 0.02533 0.00708 -0.00007 0.36036 55 A30 0.07875 -0.02166 -0.00005 0.37109 56 A31 0.09104 -0.02442 0.00005 0.37119 57 A32 -0.03952 -0.07186 -0.00002 0.39230 58 A33 -0.09648 -0.04867 -0.00118 0.39764 59 A34 -0.01771 0.02175 -0.00128 0.44117 60 A35 0.03255 0.02106 -0.00026 0.44977 61 A36 0.00563 0.01638 0.00220 0.48938 62 A37 -0.01333 -0.00568 0.00004 1.10370 63 A38 0.00344 -0.06864 0.00087 1.10919 64 A39 -0.03117 -0.05005 0.000001000.00000 65 A40 -0.02920 0.01431 0.000001000.00000 66 A41 0.01503 0.02062 0.000001000.00000 67 A42 0.03467 0.01703 0.000001000.00000 68 A43 0.02615 -0.00970 0.000001000.00000 69 A44 -0.02606 0.00310 0.000001000.00000 70 A45 -0.00007 0.00676 0.000001000.00000 71 A46 -0.00282 -0.00762 0.000001000.00000 72 A47 0.02112 -0.01204 0.000001000.00000 73 A48 -0.02342 0.00498 0.000001000.00000 74 A49 0.00231 0.00709 0.000001000.00000 75 D1 0.00528 0.00267 0.000001000.00000 76 D2 0.02663 0.00457 0.000001000.00000 77 D3 -0.01891 0.00251 0.000001000.00000 78 D4 0.00245 0.00442 0.000001000.00000 79 D5 0.04578 0.11942 0.000001000.00000 80 D6 -0.06674 0.04565 0.000001000.00000 81 D7 -0.01663 -0.00331 0.000001000.00000 82 D8 0.06735 0.12302 0.000001000.00000 83 D9 -0.04516 0.04925 0.000001000.00000 84 D10 0.00494 0.00029 0.000001000.00000 85 D11 -0.04487 -0.12555 0.000001000.00000 86 D12 -0.02575 -0.03967 0.000001000.00000 87 D13 0.01582 -0.00392 0.000001000.00000 88 D14 -0.06415 -0.13036 0.000001000.00000 89 D15 -0.04503 -0.04448 0.000001000.00000 90 D16 -0.00346 -0.00873 0.000001000.00000 91 D17 0.04357 0.11810 0.000001000.00000 92 D18 0.05235 0.10512 0.000001000.00000 93 D19 0.04321 0.09515 0.000001000.00000 94 D20 0.00544 0.03788 0.000001000.00000 95 D21 0.01421 0.02489 0.000001000.00000 96 D22 0.00508 0.01493 0.000001000.00000 97 D23 -0.01747 -0.00044 0.000001000.00000 98 D24 -0.00870 -0.01343 0.000001000.00000 99 D25 -0.01783 -0.02339 0.000001000.00000 100 D26 -0.01061 0.01335 0.000001000.00000 101 D27 0.02213 0.02487 0.000001000.00000 102 D28 -0.01012 0.01414 0.000001000.00000 103 D29 0.01915 -0.00343 0.000001000.00000 104 D30 0.05189 0.00809 0.000001000.00000 105 D31 0.01964 -0.00264 0.000001000.00000 106 D32 0.00256 0.00552 0.000001000.00000 107 D33 0.03530 0.01703 0.000001000.00000 108 D34 0.00305 0.00630 0.000001000.00000 109 D35 0.00246 -0.00749 0.000001000.00000 110 D36 0.02067 -0.00738 0.000001000.00000 111 D37 0.01535 -0.02190 0.000001000.00000 112 D38 -0.01160 0.00245 0.000001000.00000 113 D39 0.00661 0.00257 0.000001000.00000 114 D40 0.00129 -0.01195 0.000001000.00000 115 D41 -0.00802 0.02200 0.000001000.00000 116 D42 0.01020 0.02212 0.000001000.00000 117 D43 0.00488 0.00760 0.000001000.00000 118 D44 -0.05060 -0.10725 0.000001000.00000 119 D45 0.08340 -0.03490 0.000001000.00000 120 D46 0.01274 0.01251 0.000001000.00000 121 D47 -0.06122 -0.10420 0.000001000.00000 122 D48 0.07278 -0.03185 0.000001000.00000 123 D49 0.00212 0.01556 0.000001000.00000 124 D50 -0.05068 -0.09573 0.000001000.00000 125 D51 0.08333 -0.02338 0.000001000.00000 126 D52 0.01266 0.02403 0.000001000.00000 127 D53 0.03257 -0.01242 0.000001000.00000 128 D54 0.01755 -0.02025 0.000001000.00000 129 D55 0.01392 -0.01017 0.000001000.00000 130 D56 -0.02876 0.00167 0.000001000.00000 131 D57 -0.04379 -0.00615 0.000001000.00000 132 D58 -0.04741 0.00392 0.000001000.00000 133 D59 -0.00039 -0.00324 0.000001000.00000 134 D60 -0.01542 -0.01107 0.000001000.00000 135 D61 -0.01904 -0.00099 0.000001000.00000 136 D62 -0.00305 0.00233 0.000001000.00000 137 D63 -0.01592 -0.07136 0.000001000.00000 138 D64 0.04274 0.06429 0.000001000.00000 139 D65 0.01206 0.08412 0.000001000.00000 140 D66 -0.00081 0.01043 0.000001000.00000 141 D67 0.05785 0.14608 0.000001000.00000 142 D68 -0.04015 -0.07326 0.000001000.00000 143 D69 -0.05302 -0.14695 0.000001000.00000 144 D70 0.00564 -0.01131 0.000001000.00000 145 D71 -0.06904 0.01512 0.000001000.00000 146 D72 -0.06805 0.01782 0.000001000.00000 147 D73 0.01004 -0.03379 0.000001000.00000 148 D74 0.01103 -0.03110 0.000001000.00000 149 D75 0.06634 0.11294 0.000001000.00000 150 D76 0.06733 0.11563 0.000001000.00000 151 D77 -0.02784 -0.01255 0.000001000.00000 152 D78 -0.03108 -0.03043 0.000001000.00000 153 D79 -0.00878 0.01653 0.000001000.00000 154 D80 -0.01202 -0.00134 0.000001000.00000 155 D81 -0.05868 -0.10966 0.000001000.00000 156 D82 -0.06191 -0.12754 0.000001000.00000 157 D83 0.01652 -0.04060 0.000001000.00000 158 D84 0.01919 -0.02470 0.000001000.00000 159 D85 -0.01661 0.04699 0.000001000.00000 160 D86 -0.01720 0.04460 0.000001000.00000 RFO step: Lambda0=1.408422325D-07 Lambda=-2.67981420D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02263204 RMS(Int)= 0.00042569 Iteration 2 RMS(Cart)= 0.00049640 RMS(Int)= 0.00010728 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00010728 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63637 0.00123 0.00000 0.00351 0.00345 2.63982 R2 2.59165 -0.00067 0.00000 -0.00266 -0.00270 2.58894 R3 2.02614 0.00005 0.00000 0.00006 0.00006 2.02620 R4 2.59027 -0.00012 0.00000 0.00060 0.00059 2.59086 R5 2.02601 -0.00001 0.00000 0.00015 0.00015 2.02616 R6 2.86981 -0.00072 0.00000 -0.00241 -0.00239 2.86742 R7 4.20771 0.00000 0.00000 -0.00283 -0.00283 4.20487 R8 2.02945 0.00004 0.00000 0.00028 0.00028 2.02973 R9 2.94573 0.00084 0.00000 0.00413 0.00417 2.94990 R10 2.05041 0.00000 0.00000 -0.00022 -0.00022 2.05019 R11 2.04455 -0.00010 0.00000 -0.00052 -0.00052 2.04403 R12 2.86965 -0.00043 0.00000 -0.00245 -0.00244 2.86720 R13 2.05042 -0.00010 0.00000 -0.00012 -0.00012 2.05030 R14 2.04381 -0.00002 0.00000 0.00014 0.00014 2.04395 R15 4.22677 -0.00003 0.00000 0.00061 0.00063 4.22741 R16 2.02985 -0.00005 0.00000 -0.00035 -0.00035 2.02949 R17 2.58702 0.00141 0.00000 0.00299 0.00294 2.58996 R18 2.79816 -0.00036 0.00000 -0.00159 -0.00161 2.79656 R19 2.01270 -0.00026 0.00000 -0.00044 -0.00044 2.01227 R20 2.80110 -0.00050 0.00000 -0.00243 -0.00245 2.79865 R21 2.01354 -0.00015 0.00000 -0.00085 -0.00085 2.01268 R22 2.63248 0.00041 0.00000 0.00129 0.00134 2.63381 R23 2.25172 0.00050 0.00000 0.00045 0.00045 2.25217 R24 2.63455 0.00044 0.00000 0.00119 0.00125 2.63579 R25 2.25166 0.00058 0.00000 0.00061 0.00061 2.25226 A1 2.07720 0.00001 0.00000 -0.00233 -0.00250 2.07471 A2 2.08385 0.00026 0.00000 0.00228 0.00236 2.08621 A3 2.09364 -0.00025 0.00000 0.00138 0.00145 2.09509 A4 2.07178 0.00015 0.00000 0.00363 0.00349 2.07526 A5 2.08652 0.00011 0.00000 -0.00101 -0.00095 2.08557 A6 2.09840 -0.00029 0.00000 -0.00477 -0.00472 2.09368 A7 2.09206 -0.00030 0.00000 0.00449 0.00434 2.09640 A8 1.70586 -0.00007 0.00000 0.00481 0.00493 1.71080 A9 2.08135 0.00022 0.00000 -0.00171 -0.00174 2.07961 A10 1.65348 0.00006 0.00000 -0.01350 -0.01365 1.63983 A11 2.03510 0.00008 0.00000 -0.00049 -0.00033 2.03478 A12 1.71433 0.00000 0.00000 0.00293 0.00296 1.71729 A13 1.96512 0.00013 0.00000 -0.00186 -0.00248 1.96263 A14 1.86054 -0.00016 0.00000 0.00372 0.00387 1.86441 A15 1.93520 -0.00029 0.00000 -0.00498 -0.00474 1.93046 A16 1.89720 0.00008 0.00000 0.00123 0.00145 1.89865 A17 1.93704 0.00019 0.00000 0.00269 0.00282 1.93986 A18 1.86387 0.00005 0.00000 -0.00057 -0.00066 1.86321 A19 1.95944 0.00018 0.00000 0.00468 0.00403 1.96348 A20 1.89945 0.00009 0.00000 -0.00146 -0.00127 1.89817 A21 1.93688 0.00008 0.00000 0.00266 0.00284 1.93972 A22 1.87212 -0.00023 0.00000 -0.00948 -0.00927 1.86285 A23 1.92997 -0.00017 0.00000 0.00157 0.00173 1.93169 A24 1.86192 0.00003 0.00000 0.00135 0.00125 1.86318 A25 2.10369 -0.00019 0.00000 -0.00785 -0.00801 2.09568 A26 1.71107 -0.00005 0.00000 -0.00270 -0.00257 1.70851 A27 2.07667 0.00009 0.00000 0.00418 0.00415 2.08082 A28 1.62391 0.00011 0.00000 0.01459 0.01445 1.63836 A29 2.03527 0.00008 0.00000 0.00100 0.00117 2.03644 A30 1.72080 -0.00002 0.00000 -0.00517 -0.00515 1.71565 A31 1.87430 -0.00001 0.00000 0.00177 0.00171 1.87601 A32 1.64782 -0.00015 0.00000 -0.00467 -0.00462 1.64320 A33 1.55934 0.00004 0.00000 -0.00057 -0.00055 1.55878 A34 1.88822 0.00031 0.00000 0.00092 0.00096 1.88918 A35 2.21519 -0.00010 0.00000 0.00088 0.00081 2.21600 A36 2.10456 -0.00018 0.00000 -0.00058 -0.00055 2.10400 A37 1.88169 -0.00003 0.00000 -0.00108 -0.00115 1.88053 A38 1.65130 -0.00017 0.00000 -0.00078 -0.00072 1.65057 A39 1.55635 0.00010 0.00000 0.00326 0.00328 1.55963 A40 1.88627 0.00022 0.00000 0.00137 0.00140 1.88767 A41 2.21638 -0.00002 0.00000 -0.00184 -0.00189 2.21449 A42 2.10215 -0.00018 0.00000 -0.00028 -0.00024 2.10190 A43 1.85515 -0.00083 0.00000 -0.00389 -0.00395 1.85120 A44 2.29136 -0.00006 0.00000 0.00039 0.00042 2.29177 A45 2.13663 0.00089 0.00000 0.00348 0.00351 2.14014 A46 1.92983 0.00123 0.00000 0.00388 0.00388 1.93371 A47 1.85468 -0.00095 0.00000 -0.00392 -0.00398 1.85070 A48 2.29285 0.00006 0.00000 0.00045 0.00047 2.29332 A49 2.13556 0.00089 0.00000 0.00358 0.00359 2.13915 D1 0.01366 -0.00014 0.00000 -0.02132 -0.02132 -0.00766 D2 -2.88335 0.00000 0.00000 -0.01091 -0.01095 -2.89429 D3 2.90106 -0.00007 0.00000 -0.01531 -0.01527 2.88578 D4 0.00405 0.00006 0.00000 -0.00490 -0.00490 -0.00085 D5 -0.59634 0.00011 0.00000 -0.00260 -0.00247 -0.59881 D6 1.12051 0.00016 0.00000 0.01120 0.01117 1.13168 D7 2.94476 0.00013 0.00000 0.00466 0.00471 2.94948 D8 2.80090 -0.00003 0.00000 -0.00877 -0.00867 2.79223 D9 -1.76543 0.00002 0.00000 0.00503 0.00496 -1.76047 D10 0.05882 -0.00001 0.00000 -0.00151 -0.00149 0.05733 D11 0.60263 0.00005 0.00000 0.00189 0.00175 0.60438 D12 -1.14321 0.00009 0.00000 0.01380 0.01380 -1.12941 D13 -2.95798 0.00007 0.00000 0.00787 0.00778 -2.95020 D14 -2.78526 -0.00003 0.00000 -0.00804 -0.00812 -2.79338 D15 1.75209 0.00001 0.00000 0.00387 0.00393 1.75602 D16 -0.06269 -0.00001 0.00000 -0.00206 -0.00209 -0.06478 D17 -0.60402 0.00014 0.00000 0.04536 0.04530 -0.55873 D18 1.47480 0.00020 0.00000 0.04820 0.04814 1.52294 D19 -2.78604 0.00002 0.00000 0.04707 0.04710 -2.73894 D20 1.17160 0.00003 0.00000 0.04376 0.04367 1.21527 D21 -3.03276 0.00010 0.00000 0.04660 0.04652 -2.98625 D22 -1.01041 -0.00008 0.00000 0.04547 0.04548 -0.96494 D23 2.94582 0.00008 0.00000 0.03986 0.03979 2.98561 D24 -1.25854 0.00015 0.00000 0.04270 0.04263 -1.21591 D25 0.76381 -0.00003 0.00000 0.04158 0.04159 0.80540 D26 0.99185 -0.00029 0.00000 -0.00296 -0.00292 0.98893 D27 -0.93959 -0.00046 0.00000 -0.00392 -0.00391 -0.94350 D28 -3.04235 -0.00028 0.00000 -0.00389 -0.00392 -3.04627 D29 -1.12059 0.00002 0.00000 -0.00560 -0.00538 -1.12597 D30 -3.05202 -0.00015 0.00000 -0.00656 -0.00637 -3.05839 D31 1.12840 0.00003 0.00000 -0.00653 -0.00638 1.12202 D32 3.10706 -0.00007 0.00000 -0.00281 -0.00273 3.10432 D33 1.17562 -0.00024 0.00000 -0.00376 -0.00372 1.17190 D34 -0.92715 -0.00006 0.00000 -0.00374 -0.00373 -0.93088 D35 0.05285 -0.00009 0.00000 -0.06369 -0.06374 -0.01089 D36 2.12256 -0.00021 0.00000 -0.07355 -0.07361 2.04895 D37 -2.11687 -0.00007 0.00000 -0.07125 -0.07121 -2.18808 D38 -2.00448 -0.00002 0.00000 -0.06799 -0.06798 -2.07246 D39 0.06523 -0.00013 0.00000 -0.07785 -0.07785 -0.01262 D40 2.10898 0.00000 0.00000 -0.07554 -0.07545 2.03353 D41 2.23386 -0.00024 0.00000 -0.06959 -0.06970 2.16416 D42 -1.97962 -0.00035 0.00000 -0.07945 -0.07957 -2.05919 D43 0.06413 -0.00022 0.00000 -0.07715 -0.07717 -0.01304 D44 0.52441 0.00010 0.00000 0.04889 0.04888 0.57329 D45 -1.24154 0.00013 0.00000 0.04448 0.04453 -1.19700 D46 -3.00760 0.00008 0.00000 0.04256 0.04260 -2.96499 D47 -1.56133 0.00004 0.00000 0.05406 0.05406 -1.50727 D48 2.95591 0.00007 0.00000 0.04964 0.04972 3.00562 D49 1.18985 0.00002 0.00000 0.04773 0.04779 1.23764 D50 2.69796 0.00022 0.00000 0.05701 0.05692 2.75489 D51 0.93202 0.00025 0.00000 0.05260 0.05258 0.98459 D52 -0.83404 0.00020 0.00000 0.05068 0.05065 -0.78339 D53 -0.97256 -0.00018 0.00000 -0.00050 -0.00056 -0.97312 D54 0.95818 0.00009 0.00000 -0.00086 -0.00088 0.95730 D55 3.06350 -0.00009 0.00000 -0.00164 -0.00162 3.06188 D56 1.14661 -0.00036 0.00000 -0.00603 -0.00624 1.14037 D57 3.07735 -0.00009 0.00000 -0.00638 -0.00656 3.07078 D58 -1.10051 -0.00027 0.00000 -0.00716 -0.00731 -1.10782 D59 -3.08585 -0.00026 0.00000 -0.00283 -0.00292 -3.08877 D60 -1.15512 0.00001 0.00000 -0.00319 -0.00324 -1.15836 D61 0.95021 -0.00017 0.00000 -0.00397 -0.00398 0.94623 D62 -0.00726 0.00011 0.00000 -0.00226 -0.00227 -0.00953 D63 1.75848 0.00000 0.00000 -0.00303 -0.00299 1.75549 D64 -1.80298 0.00001 0.00000 -0.00482 -0.00477 -1.80775 D65 -1.76695 0.00017 0.00000 0.00191 0.00187 -1.76508 D66 -0.00121 0.00005 0.00000 0.00115 0.00115 -0.00006 D67 2.72052 0.00007 0.00000 -0.00065 -0.00063 2.71989 D68 1.78566 0.00011 0.00000 -0.00111 -0.00117 1.78448 D69 -2.73178 0.00000 0.00000 -0.00187 -0.00189 -2.73368 D70 -0.01006 0.00001 0.00000 -0.00367 -0.00367 -0.01373 D71 -1.83640 -0.00002 0.00000 0.00482 0.00485 -1.83155 D72 1.29030 0.00013 0.00000 0.01342 0.01344 1.30374 D73 0.08224 -0.00003 0.00000 0.00514 0.00513 0.08737 D74 -3.07424 0.00012 0.00000 0.01374 0.01372 -3.06052 D75 2.84372 0.00004 0.00000 0.00831 0.00829 2.85201 D76 -0.31277 0.00019 0.00000 0.01691 0.01688 -0.29589 D77 1.84714 -0.00012 0.00000 -0.00821 -0.00824 1.83890 D78 -1.28394 -0.00005 0.00000 -0.00577 -0.00581 -1.28975 D79 -0.08034 -0.00007 0.00000 -0.00704 -0.00702 -0.08736 D80 3.07177 0.00000 0.00000 -0.00461 -0.00459 3.06718 D81 -2.83465 -0.00012 0.00000 -0.00490 -0.00487 -2.83952 D82 0.31746 -0.00005 0.00000 -0.00247 -0.00245 0.31502 D83 0.13557 0.00016 0.00000 0.01090 0.01090 0.14647 D84 -3.01538 0.00009 0.00000 0.00872 0.00872 -3.00666 D85 -0.13627 -0.00012 0.00000 -0.01021 -0.01021 -0.14649 D86 3.01855 -0.00025 0.00000 -0.01782 -0.01784 3.00071 Item Value Threshold Converged? Maximum Force 0.001408 0.000450 NO RMS Force 0.000300 0.000300 YES Maximum Displacement 0.126498 0.001800 NO RMS Displacement 0.022623 0.001200 NO Predicted change in Energy=-1.465449D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.398570 -1.719129 -2.663741 2 6 0 -4.345857 -0.323603 -2.697585 3 6 0 -4.772269 0.328482 -3.825707 4 6 0 -5.931595 -0.225417 -4.632913 5 6 0 -6.000083 -1.784213 -4.585517 6 6 0 -4.883246 -2.389485 -3.755822 7 6 0 -3.284052 -1.807740 -5.207899 8 6 0 -3.226664 -0.438581 -5.230659 9 6 0 -2.082846 -0.010655 -4.392889 10 8 0 -1.575906 -1.170989 -3.810489 11 6 0 -2.180301 -2.303561 -4.355889 12 1 0 -3.860506 -2.250034 -1.903292 13 1 0 -3.768378 0.200838 -1.961999 14 1 0 -4.571981 1.378530 -3.930349 15 1 0 -6.839241 0.177601 -4.196114 16 1 0 -5.890777 0.132538 -5.652803 17 1 0 -6.932828 -2.078331 -4.115789 18 1 0 -6.006633 -2.204823 -5.581972 19 1 0 -4.763746 -3.455277 -3.812379 20 1 0 -3.732503 -2.442057 -5.936206 21 1 0 -3.611917 0.204847 -5.986931 22 8 0 -1.622076 1.068098 -4.182250 23 8 0 -1.807398 -3.409317 -4.113516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396931 0.000000 3 C 2.383805 1.371022 0.000000 4 C 2.908432 2.503937 1.517374 0.000000 5 C 2.502459 2.904158 2.558969 1.561019 0.000000 6 C 1.370011 2.382545 2.721129 2.559592 1.517258 7 C 2.778982 3.103510 2.947659 3.137489 2.786528 8 C 3.098746 2.771692 2.225123 2.778379 3.149410 9 C 3.357292 2.844857 2.769424 3.862202 4.304342 10 O 3.095629 3.103103 3.530635 4.532385 4.533217 11 C 2.850551 3.370436 3.731895 4.297398 3.861759 12 H 1.072221 2.139534 3.343014 3.979864 3.462530 13 H 2.139126 1.072197 2.120731 3.463378 3.975397 14 H 3.351097 2.113787 1.074088 2.216933 3.531524 15 H 3.450018 2.951908 2.105312 1.084914 2.168994 16 H 3.819665 3.365733 2.151217 1.081653 2.196584 17 H 2.942776 3.432608 3.247293 2.168681 1.084972 18 H 3.367170 3.823200 3.320505 2.196450 1.081609 19 H 2.113512 3.350341 3.783793 3.531168 2.217821 20 H 3.416914 3.918255 3.634723 3.383500 2.720118 21 H 3.919706 3.411411 2.456133 2.720183 3.409348 22 O 4.217039 3.400007 3.255437 4.521972 5.240729 23 O 3.416541 4.239135 4.779586 5.236028 4.521322 6 7 8 9 10 6 C 0.000000 7 C 2.237047 0.000000 8 C 2.953884 1.370549 0.000000 9 C 3.729199 2.310119 1.480980 0.000000 10 O 3.525084 2.296948 2.297456 1.393755 0.000000 11 C 2.770086 1.479873 2.310464 2.295274 1.394802 12 H 2.120687 3.383542 3.841157 3.791172 3.165618 13 H 3.342231 3.847704 3.374382 2.965632 3.178956 14 H 3.784875 3.666498 2.608174 2.887831 3.935845 15 H 3.257254 4.195791 3.807975 4.764185 5.447027 16 H 3.312741 3.279883 2.757150 4.013506 4.869437 17 H 2.104086 3.818310 4.203256 5.279621 5.441791 18 H 2.151957 2.776698 3.312288 4.650204 4.882449 19 H 1.073961 2.617508 3.670775 4.403367 3.921773 20 H 2.465978 1.064847 2.183480 3.318873 3.284083 21 H 3.650298 2.182863 1.065067 2.219340 3.282554 22 O 4.771996 3.476285 2.438021 1.191799 2.270209 23 O 3.260191 2.437874 3.476722 3.421231 2.270578 11 12 13 14 15 11 C 0.000000 12 H 2.973413 0.000000 13 H 3.811130 2.453306 0.000000 14 H 4.411236 4.216828 2.430460 0.000000 15 H 5.280853 4.474741 3.797632 2.579405 0.000000 16 H 4.624304 4.884413 4.258084 2.501713 1.738839 17 H 4.763915 3.789959 4.455016 4.190212 2.259301 18 H 4.019184 4.259178 4.888885 4.198393 2.879198 19 H 2.880285 2.431680 4.216853 4.839047 4.201516 20 H 2.219440 4.039512 4.772893 4.396029 4.420674 21 H 3.316916 4.771200 4.027974 2.555148 3.690988 22 O 3.421966 4.605890 3.207533 2.976870 5.292635 23 O 1.191847 3.231761 4.637639 5.531721 6.179988 16 17 18 19 20 16 H 0.000000 17 H 2.887252 0.000000 18 H 2.341302 1.738831 0.000000 19 H 4.186858 2.587075 2.497972 0.000000 20 H 3.371499 3.699770 2.313748 2.569186 0.000000 21 H 2.304359 4.443256 3.421281 4.410430 2.650135 22 O 4.610814 6.173210 5.647616 5.519766 4.455497 23 O 5.620331 5.295428 4.608768 2.972000 2.822024 21 22 23 21 H 0.000000 22 O 2.821620 0.000000 23 O 4.452881 4.481776 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.814868 -0.688047 1.438589 2 6 0 -0.821760 0.708829 1.428277 3 6 0 -1.255996 1.361077 0.303238 4 6 0 -2.376015 0.771816 -0.533871 5 6 0 -2.378082 -0.789062 -0.512938 6 6 0 -1.250945 -1.359943 0.327138 7 6 0 0.346953 -0.685778 -1.085873 8 6 0 0.345672 0.684771 -1.085445 9 6 0 1.455092 1.147012 -0.220101 10 8 0 2.001259 -0.000258 0.352634 11 6 0 1.455909 -1.148262 -0.221958 12 1 0 -0.267865 -1.208239 2.200065 13 1 0 -0.280430 1.244973 2.182677 14 1 0 -1.099340 2.420356 0.219261 15 1 0 -3.307720 1.128162 -0.107276 16 1 0 -2.332752 1.148410 -1.546925 17 1 0 -3.305393 -1.130745 -0.065153 18 1 0 -2.348994 -1.192632 -1.516016 19 1 0 -1.084648 -2.418533 0.255554 20 1 0 -0.060882 -1.326283 -1.832414 21 1 0 -0.053608 1.323836 -1.838132 22 8 0 1.865171 2.240775 0.016334 23 8 0 1.871805 -2.240990 0.009284 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2359532 0.8953672 0.6724980 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6698240806 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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. NBasis= 137 RedAO= T EigKep= 2.91D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\new\Files\endo_opt+freq_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000954 0.000331 0.001254 Ang= -0.18 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+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. Keep R1 ints in memory in canonical form, NReq=46075041. 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) = -605.610355793 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013296 0.000634646 0.000312952 2 6 0.000485892 -0.000451558 -0.000032260 3 6 -0.000171168 -0.000118470 0.000326352 4 6 -0.000080037 -0.000260575 -0.000085424 5 6 -0.000156173 0.000236031 -0.000006463 6 6 0.000173832 0.000003121 -0.000363205 7 6 -0.000536885 0.000425573 0.000231708 8 6 0.000211569 -0.000483911 -0.000410976 9 6 -0.000282209 -0.000290451 0.000033227 10 8 0.000513143 -0.000099301 0.000502354 11 6 0.000311419 0.000453910 -0.000454218 12 1 0.000019339 0.000125245 0.000022377 13 1 -0.000024239 -0.000059369 0.000083923 14 1 0.000023474 -0.000036574 0.000006796 15 1 -0.000099428 -0.000110752 -0.000041540 16 1 -0.000086229 -0.000151302 -0.000092903 17 1 -0.000116833 0.000062552 -0.000079268 18 1 0.000061837 0.000138387 -0.000082868 19 1 -0.000079110 -0.000024693 0.000022650 20 1 0.000021852 -0.000050767 -0.000175065 21 1 -0.000202158 0.000051848 0.000024783 22 8 0.000161234 -0.000308287 -0.000000259 23 8 -0.000135826 0.000314696 0.000257327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000634646 RMS 0.000244436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000657378 RMS 0.000146046 Search for a saddle point. Step number 36 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 31 32 34 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05148 0.00084 0.00464 0.01188 0.01289 Eigenvalues --- 0.01583 0.01766 0.01806 0.02115 0.02430 Eigenvalues --- 0.02925 0.02995 0.03592 0.03679 0.04363 Eigenvalues --- 0.04862 0.05154 0.05205 0.05587 0.05878 Eigenvalues --- 0.06786 0.07226 0.07380 0.07593 0.07953 Eigenvalues --- 0.08431 0.08576 0.09742 0.10143 0.11036 Eigenvalues --- 0.11143 0.12386 0.13032 0.14300 0.15455 Eigenvalues --- 0.15738 0.20175 0.22875 0.24600 0.24658 Eigenvalues --- 0.24926 0.25892 0.28323 0.28931 0.30100 Eigenvalues --- 0.32665 0.35514 0.35529 0.35777 0.35807 Eigenvalues --- 0.35809 0.35839 0.36025 0.36036 0.37110 Eigenvalues --- 0.37119 0.39223 0.39801 0.44182 0.44983 Eigenvalues --- 0.49114 1.10370 1.109371000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R15 D67 D69 R1 1 0.57264 0.56253 0.14704 -0.14422 0.14042 D14 D82 D11 D8 D5 1 -0.13113 -0.12768 -0.12717 0.12200 0.11937 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.17719 0.14042 -0.00002 -0.05148 2 R2 0.14177 -0.08563 0.00008 0.00084 3 R3 0.00020 0.00117 0.00008 0.00464 4 R4 0.13439 -0.08993 -0.00002 0.01188 5 R5 0.00020 0.00176 0.00018 0.01289 6 R6 -0.03356 0.00419 0.00016 0.01583 7 R7 -0.66960 0.57264 0.00004 0.01766 8 R8 -0.00094 -0.00094 -0.00016 0.01806 9 R9 0.00331 0.00823 0.00013 0.02115 10 R10 0.00055 -0.00144 0.00013 0.02430 11 R11 -0.00040 0.00145 -0.00006 0.02925 12 R12 -0.02473 -0.00175 0.00000 0.02995 13 R13 0.00056 0.00185 0.00003 0.03592 14 R14 -0.00040 0.00004 0.00000 0.03679 15 R15 -0.54030 0.56253 -0.00007 0.04363 16 R16 -0.00096 -0.00049 0.00002 0.04862 17 R17 0.14805 -0.11142 0.00001 0.05154 18 R18 -0.03453 0.00260 -0.00014 0.05205 19 R19 -0.00280 -0.00507 0.00009 0.05587 20 R20 -0.03103 0.00693 -0.00010 0.05878 21 R21 -0.00277 -0.00588 -0.00014 0.06786 22 R22 0.00522 -0.00181 -0.00005 0.07226 23 R23 0.00040 -0.00158 -0.00001 0.07380 24 R24 0.00372 0.00061 0.00005 0.07593 25 R25 0.00041 -0.00238 -0.00004 0.07953 26 A1 0.03437 0.01619 0.00001 0.08431 27 A2 -0.01024 -0.01911 0.00026 0.08576 28 A3 -0.02837 0.00295 0.00010 0.09742 29 A4 0.02687 0.00893 -0.00014 0.10143 30 A5 -0.00785 -0.01400 0.00013 0.11036 31 A6 -0.02322 0.00464 -0.00008 0.11143 32 A7 -0.02469 0.03469 0.00002 0.12386 33 A8 -0.03007 -0.04628 -0.00001 0.13032 34 A9 0.02572 0.00610 0.00003 0.14300 35 A10 0.00402 -0.05738 0.00000 0.15455 36 A11 0.01921 0.00431 0.00014 0.15738 37 A12 -0.02463 -0.00772 -0.00010 0.20175 38 A13 0.01659 0.01914 -0.00028 0.22875 39 A14 0.00474 -0.01052 -0.00003 0.24600 40 A15 -0.01841 0.01089 -0.00010 0.24658 41 A16 -0.00282 -0.01380 0.00008 0.24926 42 A17 0.00129 0.00019 0.00031 0.25892 43 A18 -0.00194 -0.00839 -0.00016 0.28323 44 A19 0.02644 0.01984 -0.00013 0.28931 45 A20 -0.00682 -0.00929 -0.00076 0.30100 46 A21 -0.00038 -0.00287 -0.00034 0.32665 47 A22 0.00495 -0.00459 0.00004 0.35514 48 A23 -0.02456 0.00124 0.00002 0.35529 49 A24 -0.00051 -0.00607 0.00000 0.35777 50 A25 -0.03941 0.02935 -0.00004 0.35807 51 A26 -0.08554 -0.04241 0.00005 0.35809 52 A27 0.03393 0.00717 0.00015 0.35839 53 A28 -0.04152 -0.04594 -0.00003 0.36025 54 A29 0.02520 0.00676 0.00002 0.36036 55 A30 0.07840 -0.02028 0.00004 0.37110 56 A31 0.09110 -0.02324 -0.00003 0.37119 57 A32 -0.03929 -0.07074 0.00003 0.39223 58 A33 -0.09556 -0.04816 0.00061 0.39801 59 A34 -0.01741 0.02173 0.00065 0.44182 60 A35 0.03195 0.02081 0.00010 0.44983 61 A36 0.00519 0.01499 -0.00106 0.49114 62 A37 -0.01344 -0.00647 0.00000 1.10370 63 A38 0.00414 -0.06869 -0.00041 1.10937 64 A39 -0.03022 -0.05069 0.000001000.00000 65 A40 -0.02916 0.01488 0.000001000.00000 66 A41 0.01450 0.02110 0.000001000.00000 67 A42 0.03455 0.01684 0.000001000.00000 68 A43 0.02569 -0.01014 0.000001000.00000 69 A44 -0.02596 0.00294 0.000001000.00000 70 A45 0.00030 0.00739 0.000001000.00000 71 A46 -0.00237 -0.00680 0.000001000.00000 72 A47 0.02053 -0.01242 0.000001000.00000 73 A48 -0.02326 0.00481 0.000001000.00000 74 A49 0.00274 0.00763 0.000001000.00000 75 D1 0.00327 0.00276 0.000001000.00000 76 D2 0.02497 0.00393 0.000001000.00000 77 D3 -0.01975 0.00332 0.000001000.00000 78 D4 0.00195 0.00449 0.000001000.00000 79 D5 0.04443 0.11937 0.000001000.00000 80 D6 -0.06580 0.04625 0.000001000.00000 81 D7 -0.01595 -0.00160 0.000001000.00000 82 D8 0.06487 0.12200 0.000001000.00000 83 D9 -0.04536 0.04888 0.000001000.00000 84 D10 0.00449 0.00103 0.000001000.00000 85 D11 -0.04370 -0.12717 0.000001000.00000 86 D12 -0.02419 -0.03944 0.000001000.00000 87 D13 0.01588 -0.00377 0.000001000.00000 88 D14 -0.06316 -0.13113 0.000001000.00000 89 D15 -0.04366 -0.04339 0.000001000.00000 90 D16 -0.00359 -0.00772 0.000001000.00000 91 D17 0.04622 0.11846 0.000001000.00000 92 D18 0.05540 0.10583 0.000001000.00000 93 D19 0.04624 0.09557 0.000001000.00000 94 D20 0.00874 0.03604 0.000001000.00000 95 D21 0.01791 0.02341 0.000001000.00000 96 D22 0.00875 0.01315 0.000001000.00000 97 D23 -0.01372 -0.00205 0.000001000.00000 98 D24 -0.00454 -0.01469 0.000001000.00000 99 D25 -0.01371 -0.02495 0.000001000.00000 100 D26 -0.01063 0.01191 0.000001000.00000 101 D27 0.02181 0.02290 0.000001000.00000 102 D28 -0.01041 0.01271 0.000001000.00000 103 D29 0.01880 -0.00406 0.000001000.00000 104 D30 0.05124 0.00694 0.000001000.00000 105 D31 0.01902 -0.00325 0.000001000.00000 106 D32 0.00217 0.00437 0.000001000.00000 107 D33 0.03461 0.01536 0.000001000.00000 108 D34 0.00239 0.00517 0.000001000.00000 109 D35 -0.00409 -0.00770 0.000001000.00000 110 D36 0.01362 -0.00742 0.000001000.00000 111 D37 0.00862 -0.02215 0.000001000.00000 112 D38 -0.01819 0.00272 0.000001000.00000 113 D39 -0.00048 0.00300 0.000001000.00000 114 D40 -0.00548 -0.01173 0.000001000.00000 115 D41 -0.01485 0.02127 0.000001000.00000 116 D42 0.00286 0.02155 0.000001000.00000 117 D43 -0.00214 0.00682 0.000001000.00000 118 D44 -0.04544 -0.10823 0.000001000.00000 119 D45 0.08711 -0.03629 0.000001000.00000 120 D46 0.01593 0.00968 0.000001000.00000 121 D47 -0.05549 -0.10533 0.000001000.00000 122 D48 0.07706 -0.03338 0.000001000.00000 123 D49 0.00588 0.01259 0.000001000.00000 124 D50 -0.04500 -0.09617 0.000001000.00000 125 D51 0.08755 -0.02422 0.000001000.00000 126 D52 0.01637 0.02174 0.000001000.00000 127 D53 0.03247 -0.01361 0.000001000.00000 128 D54 0.01746 -0.02073 0.000001000.00000 129 D55 0.01416 -0.01145 0.000001000.00000 130 D56 -0.03016 0.00019 0.000001000.00000 131 D57 -0.04517 -0.00693 0.000001000.00000 132 D58 -0.04847 0.00235 0.000001000.00000 133 D59 -0.00072 -0.00520 0.000001000.00000 134 D60 -0.01573 -0.01232 0.000001000.00000 135 D61 -0.01903 -0.00304 0.000001000.00000 136 D62 -0.00346 0.00378 0.000001000.00000 137 D63 -0.01555 -0.07009 0.000001000.00000 138 D64 0.04133 0.06694 0.000001000.00000 139 D65 0.01129 0.08387 0.000001000.00000 140 D66 -0.00080 0.01000 0.000001000.00000 141 D67 0.05607 0.14704 0.000001000.00000 142 D68 -0.03944 -0.07035 0.000001000.00000 143 D69 -0.05152 -0.14422 0.000001000.00000 144 D70 0.00535 -0.00718 0.000001000.00000 145 D71 -0.06911 0.01375 0.000001000.00000 146 D72 -0.06732 0.01826 0.000001000.00000 147 D73 0.01023 -0.03354 0.000001000.00000 148 D74 0.01203 -0.02902 0.000001000.00000 149 D75 0.06500 0.11042 0.000001000.00000 150 D76 0.06680 0.11493 0.000001000.00000 151 D77 -0.02790 -0.01292 0.000001000.00000 152 D78 -0.03096 -0.02979 0.000001000.00000 153 D79 -0.00902 0.01701 0.000001000.00000 154 D80 -0.01208 0.00013 0.000001000.00000 155 D81 -0.05719 -0.11080 0.000001000.00000 156 D82 -0.06025 -0.12768 0.000001000.00000 157 D83 0.01710 -0.04113 0.000001000.00000 158 D84 0.01956 -0.02611 0.000001000.00000 159 D85 -0.01708 0.04723 0.000001000.00000 160 D86 -0.01855 0.04322 0.000001000.00000 RFO step: Lambda0=6.959491421D-09 Lambda=-2.63368115D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00979989 RMS(Int)= 0.00004258 Iteration 2 RMS(Cart)= 0.00005901 RMS(Int)= 0.00001178 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001178 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63982 -0.00066 0.00000 -0.00110 -0.00111 2.63871 R2 2.58894 0.00037 0.00000 0.00140 0.00139 2.59034 R3 2.02620 -0.00004 0.00000 -0.00001 -0.00001 2.02619 R4 2.59086 0.00007 0.00000 -0.00056 -0.00056 2.59030 R5 2.02616 0.00002 0.00000 -0.00005 -0.00005 2.02611 R6 2.86742 0.00036 0.00000 0.00018 0.00018 2.86760 R7 4.20487 0.00013 0.00000 0.01334 0.01334 4.21821 R8 2.02973 -0.00003 0.00000 -0.00012 -0.00012 2.02961 R9 2.94990 -0.00050 0.00000 -0.00140 -0.00138 2.94852 R10 2.05019 0.00003 0.00000 0.00020 0.00020 2.05039 R11 2.04403 0.00003 0.00000 -0.00003 -0.00003 2.04400 R12 2.86720 0.00019 0.00000 0.00095 0.00096 2.86816 R13 2.05030 0.00005 0.00000 -0.00002 -0.00002 2.05028 R14 2.04395 0.00002 0.00000 0.00013 0.00013 2.04407 R15 4.22741 -0.00010 0.00000 -0.01384 -0.01384 4.21356 R16 2.02949 0.00001 0.00000 0.00012 0.00012 2.02961 R17 2.58996 -0.00064 0.00000 -0.00045 -0.00046 2.58950 R18 2.79656 0.00023 0.00000 0.00185 0.00185 2.79840 R19 2.01227 0.00014 0.00000 0.00042 0.00042 2.01269 R20 2.79865 0.00025 0.00000 -0.00055 -0.00055 2.79810 R21 2.01268 0.00009 0.00000 -0.00001 -0.00001 2.01268 R22 2.63381 -0.00012 0.00000 0.00088 0.00087 2.63469 R23 2.25217 -0.00022 0.00000 -0.00010 -0.00010 2.25207 R24 2.63579 -0.00022 0.00000 -0.00124 -0.00124 2.63455 R25 2.25226 -0.00028 0.00000 -0.00024 -0.00024 2.25202 A1 2.07471 0.00000 0.00000 0.00022 0.00021 2.07491 A2 2.08621 -0.00012 0.00000 -0.00018 -0.00018 2.08603 A3 2.09509 0.00011 0.00000 -0.00046 -0.00046 2.09463 A4 2.07526 -0.00006 0.00000 -0.00019 -0.00020 2.07507 A5 2.08557 -0.00005 0.00000 0.00022 0.00021 2.08579 A6 2.09368 0.00013 0.00000 0.00097 0.00097 2.09466 A7 2.09640 0.00013 0.00000 -0.00017 -0.00018 2.09622 A8 1.71080 0.00000 0.00000 -0.00174 -0.00173 1.70907 A9 2.07961 -0.00009 0.00000 0.00065 0.00065 2.08026 A10 1.63983 -0.00006 0.00000 -0.00108 -0.00110 1.63873 A11 2.03478 -0.00002 0.00000 0.00077 0.00078 2.03556 A12 1.71729 0.00000 0.00000 -0.00029 -0.00027 1.71702 A13 1.96263 -0.00004 0.00000 0.00047 0.00043 1.96307 A14 1.86441 0.00011 0.00000 -0.00012 -0.00011 1.86430 A15 1.93046 0.00012 0.00000 0.00057 0.00058 1.93104 A16 1.89865 -0.00008 0.00000 -0.00016 -0.00015 1.89850 A17 1.93986 -0.00010 0.00000 -0.00096 -0.00095 1.93891 A18 1.86321 0.00000 0.00000 0.00022 0.00021 1.86342 A19 1.96348 -0.00007 0.00000 -0.00028 -0.00031 1.96316 A20 1.89817 -0.00006 0.00000 0.00022 0.00023 1.89841 A21 1.93972 -0.00005 0.00000 -0.00095 -0.00094 1.93878 A22 1.86285 0.00012 0.00000 0.00184 0.00185 1.86470 A23 1.93169 0.00006 0.00000 -0.00064 -0.00063 1.93106 A24 1.86318 0.00001 0.00000 -0.00004 -0.00004 1.86313 A25 2.09568 0.00007 0.00000 0.00123 0.00122 2.09690 A26 1.70851 -0.00001 0.00000 0.00046 0.00046 1.70897 A27 2.08082 -0.00002 0.00000 -0.00093 -0.00094 2.07988 A28 1.63836 0.00000 0.00000 0.00060 0.00058 1.63894 A29 2.03644 -0.00005 0.00000 -0.00159 -0.00157 2.03487 A30 1.71565 0.00001 0.00000 0.00224 0.00225 1.71790 A31 1.87601 0.00006 0.00000 0.00243 0.00240 1.87841 A32 1.64320 0.00009 0.00000 0.00613 0.00614 1.64934 A33 1.55878 -0.00005 0.00000 0.00001 0.00003 1.55881 A34 1.88918 -0.00015 0.00000 -0.00134 -0.00134 1.88784 A35 2.21600 0.00004 0.00000 -0.00053 -0.00055 2.21545 A36 2.10400 0.00008 0.00000 -0.00146 -0.00148 2.10253 A37 1.88053 -0.00004 0.00000 -0.00235 -0.00238 1.87815 A38 1.65057 0.00005 0.00000 -0.00398 -0.00397 1.64661 A39 1.55963 -0.00002 0.00000 -0.00047 -0.00045 1.55917 A40 1.88767 -0.00010 0.00000 0.00052 0.00052 1.88820 A41 2.21449 0.00002 0.00000 0.00104 0.00102 2.21551 A42 2.10190 0.00010 0.00000 0.00123 0.00122 2.10312 A43 1.85120 0.00039 0.00000 0.00076 0.00075 1.85195 A44 2.29177 0.00007 0.00000 0.00080 0.00080 2.29257 A45 2.14014 -0.00046 0.00000 -0.00153 -0.00153 2.13862 A46 1.93371 -0.00059 0.00000 -0.00129 -0.00129 1.93243 A47 1.85070 0.00045 0.00000 0.00139 0.00139 1.85208 A48 2.29332 -0.00003 0.00000 -0.00091 -0.00091 2.29241 A49 2.13915 -0.00042 0.00000 -0.00050 -0.00051 2.13865 D1 -0.00766 0.00008 0.00000 0.00859 0.00859 0.00093 D2 -2.89429 -0.00001 0.00000 0.00407 0.00408 -2.89021 D3 2.88578 0.00006 0.00000 0.00662 0.00661 2.89240 D4 -0.00085 -0.00003 0.00000 0.00210 0.00210 0.00125 D5 -0.59881 -0.00005 0.00000 -0.00140 -0.00140 -0.60021 D6 1.13168 -0.00004 0.00000 -0.00012 -0.00014 1.13154 D7 2.94948 -0.00003 0.00000 0.00253 0.00253 2.95201 D8 2.79223 0.00001 0.00000 0.00054 0.00055 2.79278 D9 -1.76047 0.00002 0.00000 0.00182 0.00181 -1.75866 D10 0.05733 0.00002 0.00000 0.00448 0.00448 0.06181 D11 0.60438 -0.00008 0.00000 -0.00343 -0.00344 0.60094 D12 -1.12941 -0.00005 0.00000 -0.00106 -0.00104 -1.13045 D13 -2.95020 -0.00003 0.00000 0.00015 0.00016 -2.95005 D14 -2.79338 -0.00001 0.00000 0.00100 0.00099 -2.79240 D15 1.75602 0.00002 0.00000 0.00337 0.00338 1.75940 D16 -0.06478 0.00004 0.00000 0.00458 0.00458 -0.06020 D17 -0.55873 0.00002 0.00000 -0.00920 -0.00920 -0.56793 D18 1.52294 -0.00003 0.00000 -0.00921 -0.00921 1.51373 D19 -2.73894 0.00009 0.00000 -0.00872 -0.00872 -2.74766 D20 1.21527 0.00001 0.00000 -0.01192 -0.01193 1.20334 D21 -2.98625 -0.00004 0.00000 -0.01193 -0.01193 -2.99818 D22 -0.96494 0.00008 0.00000 -0.01144 -0.01145 -0.97638 D23 2.98561 -0.00002 0.00000 -0.01268 -0.01268 2.97293 D24 -1.21591 -0.00007 0.00000 -0.01268 -0.01268 -1.22860 D25 0.80540 0.00005 0.00000 -0.01220 -0.01220 0.79320 D26 0.98893 0.00007 0.00000 -0.01085 -0.01083 0.97810 D27 -0.94350 0.00017 0.00000 -0.00943 -0.00943 -0.95293 D28 -3.04627 0.00007 0.00000 -0.01049 -0.01049 -3.05676 D29 -1.12597 -0.00005 0.00000 -0.01016 -0.01013 -1.13610 D30 -3.05839 0.00004 0.00000 -0.00875 -0.00874 -3.06713 D31 1.12202 -0.00006 0.00000 -0.00981 -0.00980 1.11222 D32 3.10432 -0.00002 0.00000 -0.01069 -0.01067 3.09365 D33 1.17190 0.00007 0.00000 -0.00927 -0.00927 1.16262 D34 -0.93088 -0.00003 0.00000 -0.01033 -0.01033 -0.94121 D35 -0.01089 -0.00001 0.00000 0.01470 0.01470 0.00381 D36 2.04895 0.00006 0.00000 0.01696 0.01696 2.06591 D37 -2.18808 0.00000 0.00000 0.01650 0.01650 -2.17158 D38 -2.07246 -0.00007 0.00000 0.01467 0.01467 -2.05779 D39 -0.01262 0.00000 0.00000 0.01693 0.01693 0.00430 D40 2.03353 -0.00006 0.00000 0.01646 0.01647 2.05000 D41 2.16416 0.00004 0.00000 0.01506 0.01506 2.17922 D42 -2.05919 0.00011 0.00000 0.01732 0.01732 -2.04187 D43 -0.01304 0.00005 0.00000 0.01686 0.01686 0.00382 D44 0.57329 -0.00003 0.00000 -0.01107 -0.01107 0.56222 D45 -1.19700 -0.00003 0.00000 -0.01220 -0.01220 -1.20920 D46 -2.96499 -0.00003 0.00000 -0.01478 -0.01478 -2.97977 D47 -1.50727 0.00002 0.00000 -0.01237 -0.01237 -1.51964 D48 3.00562 0.00002 0.00000 -0.01350 -0.01350 2.99213 D49 1.23764 0.00001 0.00000 -0.01608 -0.01608 1.22156 D50 2.75489 -0.00009 0.00000 -0.01303 -0.01304 2.74185 D51 0.98459 -0.00009 0.00000 -0.01416 -0.01416 0.97043 D52 -0.78339 -0.00010 0.00000 -0.01674 -0.01674 -0.80014 D53 -0.97312 0.00001 0.00000 -0.01139 -0.01141 -0.98453 D54 0.95730 -0.00011 0.00000 -0.01011 -0.01011 0.94719 D55 3.06188 -0.00003 0.00000 -0.01140 -0.01140 3.05048 D56 1.14037 0.00008 0.00000 -0.00994 -0.00997 1.13040 D57 3.07078 -0.00004 0.00000 -0.00866 -0.00867 3.06211 D58 -1.10782 0.00004 0.00000 -0.00995 -0.00996 -1.11778 D59 -3.08877 0.00003 0.00000 -0.01110 -0.01112 -3.09989 D60 -1.15836 -0.00009 0.00000 -0.00982 -0.00982 -1.16818 D61 0.94623 -0.00001 0.00000 -0.01111 -0.01111 0.93512 D62 -0.00953 0.00003 0.00000 0.01301 0.01301 0.00348 D63 1.75549 0.00003 0.00000 0.00781 0.00782 1.76331 D64 -1.80775 0.00008 0.00000 0.01511 0.01513 -1.79262 D65 -1.76508 -0.00004 0.00000 0.00570 0.00570 -1.75939 D66 -0.00006 -0.00004 0.00000 0.00050 0.00050 0.00045 D67 2.71989 0.00001 0.00000 0.00780 0.00781 2.72770 D68 1.78448 0.00003 0.00000 0.01482 0.01480 1.79928 D69 -2.73368 0.00003 0.00000 0.00962 0.00961 -2.72407 D70 -0.01373 0.00008 0.00000 0.01691 0.01692 0.00319 D71 -1.83155 0.00001 0.00000 -0.00509 -0.00506 -1.83661 D72 1.30374 -0.00014 0.00000 -0.00953 -0.00950 1.29424 D73 0.08737 0.00007 0.00000 -0.00044 -0.00044 0.08693 D74 -3.06052 -0.00008 0.00000 -0.00487 -0.00488 -3.06541 D75 2.85201 0.00001 0.00000 -0.00860 -0.00860 2.84341 D76 -0.29589 -0.00014 0.00000 -0.01304 -0.01304 -0.30892 D77 1.83890 -0.00006 0.00000 -0.00422 -0.00425 1.83465 D78 -1.28975 -0.00009 0.00000 -0.00675 -0.00677 -1.29652 D79 -0.08736 -0.00001 0.00000 -0.00030 -0.00030 -0.08765 D80 3.06718 -0.00004 0.00000 -0.00283 -0.00282 3.06436 D81 -2.83952 -0.00004 0.00000 -0.00700 -0.00700 -2.84652 D82 0.31502 -0.00007 0.00000 -0.00952 -0.00952 0.30550 D83 0.14647 0.00000 0.00000 -0.00010 -0.00011 0.14637 D84 -3.00666 0.00003 0.00000 0.00217 0.00216 -3.00451 D85 -0.14649 -0.00003 0.00000 0.00037 0.00037 -0.14611 D86 3.00071 0.00011 0.00000 0.00432 0.00433 3.00504 Item Value Threshold Converged? Maximum Force 0.000657 0.000450 NO RMS Force 0.000146 0.000300 YES Maximum Displacement 0.041933 0.001800 NO RMS Displacement 0.009801 0.001200 NO Predicted change in Energy=-1.332321D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.401061 -1.721876 -2.664807 2 6 0 -4.342325 -0.327117 -2.696018 3 6 0 -4.771388 0.328832 -3.820529 4 6 0 -5.934357 -0.221117 -4.625373 5 6 0 -5.997735 -1.779788 -4.593365 6 6 0 -4.884842 -2.388889 -3.760252 7 6 0 -3.283905 -1.813781 -5.201747 8 6 0 -3.228330 -0.445023 -5.235717 9 6 0 -2.084011 -0.008197 -4.403757 10 8 0 -1.573423 -1.162478 -3.811493 11 6 0 -2.177173 -2.299677 -4.346194 12 1 0 -3.866471 -2.256293 -1.904377 13 1 0 -3.762312 0.193604 -1.959819 14 1 0 -4.567233 1.378099 -3.924862 15 1 0 -6.840405 0.174507 -4.178349 16 1 0 -5.901938 0.146325 -5.642170 17 1 0 -6.934079 -2.081808 -4.135993 18 1 0 -5.993075 -2.190048 -5.594210 19 1 0 -4.771192 -3.455426 -3.816044 20 1 0 -3.725932 -2.454618 -5.928600 21 1 0 -3.620781 0.192910 -5.992936 22 8 0 -1.622535 1.072345 -4.204441 23 8 0 -1.804874 -3.402763 -4.091657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396344 0.000000 3 C 2.382906 1.370726 0.000000 4 C 2.906389 2.503640 1.517470 0.000000 5 C 2.504408 2.906985 2.558805 1.560287 0.000000 6 C 1.370748 2.382818 2.720756 2.559131 1.517765 7 C 2.773544 3.099855 2.951467 3.145423 2.781395 8 C 3.100843 2.775781 2.232182 2.783027 3.140671 9 C 3.365912 2.849222 2.770512 3.862592 4.300200 10 O 3.102153 3.099828 3.528607 4.535009 4.535078 11 C 2.847208 3.361839 3.730327 4.302882 3.863687 12 H 1.072213 2.138890 3.342662 3.977677 3.464102 13 H 2.138708 1.072173 2.121029 3.463373 3.978311 14 H 3.350403 2.113860 1.074023 2.217484 3.530649 15 H 3.440563 2.947767 2.105394 1.085021 2.168317 16 H 3.821975 3.366950 2.151703 1.081637 2.195240 17 H 2.951291 3.445237 3.253911 2.168204 1.084964 18 H 3.366763 3.820341 3.314095 2.195173 1.081677 19 H 2.113655 3.350329 3.784261 3.531108 2.217295 20 H 3.412485 3.918646 3.644796 3.400599 2.720172 21 H 3.918123 3.414781 2.462057 2.719243 3.391201 22 O 4.230644 3.410439 3.258139 4.521287 5.237203 23 O 3.406093 4.224461 4.774780 5.240263 4.523919 6 7 8 9 10 6 C 0.000000 7 C 2.229722 0.000000 8 C 2.949516 1.370307 0.000000 9 C 3.731816 2.310122 1.480689 0.000000 10 O 3.531601 2.298423 2.298232 1.394218 0.000000 11 C 2.771780 1.480851 2.309962 2.294096 1.394145 12 H 2.121069 3.377550 3.845224 3.804997 3.176727 13 H 3.342290 3.842989 3.380013 2.971574 3.171576 14 H 3.783936 3.669532 2.614340 2.884016 3.928140 15 H 3.251157 4.201110 3.814306 4.765236 5.446394 16 H 3.317138 3.300013 2.768226 4.016728 4.878564 17 H 2.105908 3.812013 4.197742 5.281545 5.448587 18 H 2.152004 2.763189 3.288989 4.632325 4.875173 19 H 1.074026 2.612890 3.668572 4.410186 3.934890 20 H 2.459498 1.065071 2.183156 3.317533 3.284062 21 H 3.639837 2.183180 1.065062 2.219819 3.284425 22 O 4.777038 3.476275 2.438137 1.191746 2.269637 23 O 3.259444 2.438175 3.476108 3.420293 2.269568 11 12 13 14 15 11 C 0.000000 12 H 2.969525 0.000000 13 H 3.797881 2.452737 0.000000 14 H 4.406353 4.216899 2.431527 0.000000 15 H 5.281618 4.463633 3.794324 2.584608 0.000000 16 H 4.640728 4.887412 4.259101 2.499570 1.739047 17 H 4.766530 3.797469 4.469154 4.197320 2.258655 18 H 4.016301 4.259308 4.885376 4.189442 2.883358 19 H 2.888901 2.431237 4.216495 4.839050 4.193962 20 H 2.219610 4.031557 4.771334 4.405959 4.435721 21 H 3.317944 4.772345 4.035600 2.564640 3.695815 22 O 3.420271 4.626594 3.223222 2.973700 5.294616 23 O 1.191719 3.216950 4.616292 5.524047 6.177455 16 17 18 19 20 16 H 0.000000 17 H 2.880705 0.000000 18 H 2.338642 1.738850 0.000000 19 H 4.193558 2.582106 2.501210 0.000000 20 H 3.403227 3.693865 2.306893 2.560679 0.000000 21 H 2.308438 4.427248 3.386038 4.401438 2.650396 22 O 4.608456 6.177852 5.628169 5.528617 4.453815 23 O 5.637912 5.296757 4.611873 2.979560 2.822021 21 22 23 21 H 0.000000 22 O 2.822253 0.000000 23 O 4.454351 4.480241 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.818565 -0.702250 1.431975 2 6 0 -0.817250 0.694089 1.435443 3 6 0 -1.253365 1.359566 0.319273 4 6 0 -2.378186 0.782454 -0.520033 5 6 0 -2.377347 -0.777819 -0.526735 6 6 0 -1.254926 -1.361180 0.311997 7 6 0 0.345818 -0.685199 -1.085259 8 6 0 0.345104 0.685108 -1.085234 9 6 0 1.455514 1.147789 -0.221895 10 8 0 2.003108 0.001112 0.351792 11 6 0 1.456576 -1.146307 -0.221247 12 1 0 -0.275683 -1.232964 2.189116 13 1 0 -0.272373 1.219765 2.194606 14 1 0 -1.091149 2.418600 0.244036 15 1 0 -3.307588 1.129310 -0.080516 16 1 0 -2.343201 1.176039 -1.526912 17 1 0 -3.308231 -1.129304 -0.094231 18 1 0 -2.338085 -1.162577 -1.536906 19 1 0 -1.096131 -2.420435 0.232668 20 1 0 -0.056390 -1.325416 -1.835410 21 1 0 -0.060138 1.324977 -1.834036 22 8 0 1.868158 2.241095 0.011909 23 8 0 1.869825 -2.239146 0.013534 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2365301 0.8948505 0.6723691 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6403043964 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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. NBasis= 137 RedAO= T EigKep= 2.91D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\new\Files\endo_opt+freq_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002342 -0.000086 0.000482 Ang= -0.27 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+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. Keep R1 ints in memory in canonical form, NReq=46075041. 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) = -605.610367425 A.U. after 12 cycles NFock= 12 Conv=0.30D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000039551 0.000164032 0.000079688 2 6 0.000103842 -0.000064328 0.000011636 3 6 0.000098316 -0.000134439 0.000030618 4 6 -0.000042224 -0.000024477 -0.000020131 5 6 -0.000019552 0.000016975 -0.000013850 6 6 -0.000046477 0.000048185 -0.000045850 7 6 0.000049947 0.000111203 -0.000057577 8 6 -0.000040672 -0.000059016 0.000030922 9 6 -0.000050563 -0.000098267 -0.000032494 10 8 0.000019504 -0.000032432 0.000049895 11 6 0.000012981 0.000106903 0.000011422 12 1 0.000014802 0.000050685 -0.000004625 13 1 0.000014831 -0.000029879 0.000035500 14 1 -0.000012876 -0.000008178 0.000021421 15 1 -0.000005732 -0.000022714 -0.000042876 16 1 -0.000035096 -0.000040823 -0.000037681 17 1 -0.000011809 0.000010553 0.000003570 18 1 -0.000005097 0.000015052 -0.000012600 19 1 0.000039734 0.000000724 -0.000023878 20 1 -0.000070031 -0.000002346 0.000000607 21 1 0.000002870 0.000001720 -0.000014855 22 8 0.000003630 -0.000030819 0.000026580 23 8 0.000019224 0.000021685 0.000004557 ------------------------------------------------------------------- Cartesian Forces: Max 0.000164032 RMS 0.000048909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000183093 RMS 0.000032638 Search for a saddle point. Step number 37 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 32 34 35 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05033 0.00036 0.00474 0.00881 0.01260 Eigenvalues --- 0.01578 0.01752 0.01789 0.02113 0.02539 Eigenvalues --- 0.02957 0.03007 0.03588 0.03695 0.04353 Eigenvalues --- 0.04779 0.04870 0.05166 0.05518 0.05687 Eigenvalues --- 0.06784 0.07192 0.07382 0.07596 0.07994 Eigenvalues --- 0.08426 0.08691 0.09517 0.10151 0.11135 Eigenvalues --- 0.11142 0.12387 0.13039 0.14317 0.15463 Eigenvalues --- 0.15795 0.20181 0.22890 0.24603 0.24709 Eigenvalues --- 0.24810 0.25981 0.28370 0.28941 0.30300 Eigenvalues --- 0.32698 0.35517 0.35530 0.35777 0.35806 Eigenvalues --- 0.35810 0.35845 0.36026 0.36035 0.37114 Eigenvalues --- 0.37119 0.39220 0.39897 0.44099 0.44897 Eigenvalues --- 0.49495 1.10358 1.109721000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R15 D67 R1 D69 1 0.58267 0.55665 0.14409 0.14244 -0.14178 D14 D11 D5 D82 D8 1 -0.13215 -0.12496 0.12328 -0.12209 0.12180 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.17745 0.14244 -0.00004 -0.05033 2 R2 0.14142 -0.08653 -0.00003 0.00036 3 R3 0.00020 0.00159 -0.00003 0.00474 4 R4 0.13467 -0.09054 -0.00001 0.00881 5 R5 0.00020 0.00102 0.00002 0.01260 6 R6 -0.03400 -0.00089 0.00000 0.01578 7 R7 -0.66802 0.58267 0.00000 0.01752 8 R8 -0.00096 -0.00047 -0.00001 0.01789 9 R9 0.00316 0.01248 0.00000 0.02113 10 R10 0.00057 -0.00113 0.00005 0.02539 11 R11 -0.00040 0.00093 -0.00003 0.02957 12 R12 -0.02438 -0.00279 0.00003 0.03007 13 R13 0.00056 0.00139 0.00001 0.03588 14 R14 -0.00039 -0.00002 0.00002 0.03695 15 R15 -0.54137 0.55665 -0.00001 0.04353 16 R16 -0.00096 -0.00044 0.00000 0.04779 17 R17 0.14814 -0.10942 -0.00001 0.04870 18 R18 -0.03433 0.00295 -0.00001 0.05166 19 R19 -0.00279 -0.00537 -0.00001 0.05518 20 R20 -0.03125 0.00660 0.00002 0.05687 21 R21 -0.00279 -0.00584 -0.00003 0.06784 22 R22 0.00520 0.00286 0.00001 0.07192 23 R23 0.00040 -0.00199 -0.00002 0.07382 24 R24 0.00364 -0.00464 0.00001 0.07596 25 R25 0.00039 -0.00159 0.00003 0.07994 26 A1 0.03401 0.01657 0.00001 0.08426 27 A2 -0.01010 -0.01683 -0.00005 0.08691 28 A3 -0.02828 0.00113 -0.00008 0.09517 29 A4 0.02728 0.01157 -0.00003 0.10151 30 A5 -0.00806 -0.01410 0.00006 0.11135 31 A6 -0.02331 0.00138 0.00001 0.11142 32 A7 -0.02460 0.03158 -0.00002 0.12387 33 A8 -0.03011 -0.04781 -0.00002 0.13039 34 A9 0.02552 0.00945 0.00002 0.14317 35 A10 0.00343 -0.05920 -0.00001 0.15463 36 A11 0.01945 0.00365 0.00008 0.15795 37 A12 -0.02478 -0.00438 -0.00006 0.20181 38 A13 0.01628 0.02158 -0.00001 0.22890 39 A14 0.00502 -0.01521 -0.00001 0.24603 40 A15 -0.01842 0.00673 -0.00007 0.24709 41 A16 -0.00289 -0.01206 -0.00002 0.24810 42 A17 0.00148 0.00322 0.00009 0.25981 43 A18 -0.00200 -0.00701 -0.00006 0.28370 44 A19 0.02678 0.01981 -0.00005 0.28941 45 A20 -0.00679 -0.00949 -0.00007 0.30300 46 A21 -0.00071 -0.00071 -0.00010 0.32698 47 A22 0.00481 -0.00527 0.00002 0.35517 48 A23 -0.02451 0.00083 0.00000 0.35530 49 A24 -0.00046 -0.00707 -0.00001 0.35777 50 A25 -0.03917 0.02733 -0.00001 0.35806 51 A26 -0.08591 -0.04122 -0.00002 0.35810 52 A27 0.03417 0.00721 0.00003 0.35845 53 A28 -0.04135 -0.04639 -0.00001 0.36026 54 A29 0.02493 0.00940 0.00000 0.36035 55 A30 0.07860 -0.02170 0.00003 0.37114 56 A31 0.09129 -0.02137 -0.00001 0.37119 57 A32 -0.03836 -0.07424 -0.00003 0.39220 58 A33 -0.09646 -0.04641 0.00008 0.39897 59 A34 -0.01789 0.02066 0.00013 0.44099 60 A35 0.03240 0.01982 0.00004 0.44897 61 A36 0.00562 0.01823 -0.00026 0.49495 62 A37 -0.01338 -0.00719 -0.00001 1.10358 63 A38 0.00278 -0.06700 -0.00003 1.10972 64 A39 -0.03003 -0.04702 0.000001000.00000 65 A40 -0.02883 0.01575 0.000001000.00000 66 A41 0.01418 0.01963 0.000001000.00000 67 A42 0.03461 0.01445 0.000001000.00000 68 A43 0.02564 -0.01216 0.000001000.00000 69 A44 -0.02583 0.00699 0.000001000.00000 70 A45 0.00022 0.00531 0.000001000.00000 71 A46 -0.00252 -0.00546 0.000001000.00000 72 A47 0.02086 -0.01092 0.000001000.00000 73 A48 -0.02345 0.00082 0.000001000.00000 74 A49 0.00260 0.01014 0.000001000.00000 75 D1 0.00413 -0.00206 0.000001000.00000 76 D2 0.02564 0.00284 0.000001000.00000 77 D3 -0.01932 0.00202 0.000001000.00000 78 D4 0.00220 0.00692 0.000001000.00000 79 D5 0.04467 0.12328 0.000001000.00000 80 D6 -0.06582 0.04978 0.000001000.00000 81 D7 -0.01580 0.00101 0.000001000.00000 82 D8 0.06551 0.12180 0.000001000.00000 83 D9 -0.04497 0.04829 0.000001000.00000 84 D10 0.00504 -0.00047 0.000001000.00000 85 D11 -0.04430 -0.12496 0.000001000.00000 86 D12 -0.02420 -0.03339 0.000001000.00000 87 D13 0.01619 -0.00167 0.000001000.00000 88 D14 -0.06364 -0.13215 0.000001000.00000 89 D15 -0.04354 -0.04058 0.000001000.00000 90 D16 -0.00315 -0.00885 0.000001000.00000 91 D17 0.04582 0.12071 0.000001000.00000 92 D18 0.05491 0.10860 0.000001000.00000 93 D19 0.04583 0.09517 0.000001000.00000 94 D20 0.00803 0.03480 0.000001000.00000 95 D21 0.01713 0.02268 0.000001000.00000 96 D22 0.00804 0.00926 0.000001000.00000 97 D23 -0.01490 -0.00063 0.000001000.00000 98 D24 -0.00580 -0.01274 0.000001000.00000 99 D25 -0.01489 -0.02617 0.000001000.00000 100 D26 -0.01106 0.01057 0.000001000.00000 101 D27 0.02139 0.01983 0.000001000.00000 102 D28 -0.01097 0.01125 0.000001000.00000 103 D29 0.01832 -0.00185 0.000001000.00000 104 D30 0.05078 0.00740 0.000001000.00000 105 D31 0.01841 -0.00117 0.000001000.00000 106 D32 0.00155 0.00704 0.000001000.00000 107 D33 0.03401 0.01630 0.000001000.00000 108 D34 0.00164 0.00772 0.000001000.00000 109 D35 -0.00246 -0.00975 0.000001000.00000 110 D36 0.01533 -0.01045 0.000001000.00000 111 D37 0.01022 -0.02525 0.000001000.00000 112 D38 -0.01668 0.00388 0.000001000.00000 113 D39 0.00111 0.00318 0.000001000.00000 114 D40 -0.00400 -0.01162 0.000001000.00000 115 D41 -0.01334 0.01789 0.000001000.00000 116 D42 0.00445 0.01720 0.000001000.00000 117 D43 -0.00066 0.00239 0.000001000.00000 118 D44 -0.04669 -0.10806 0.000001000.00000 119 D45 0.08638 -0.03676 0.000001000.00000 120 D46 0.01489 0.01052 0.000001000.00000 121 D47 -0.05696 -0.10449 0.000001000.00000 122 D48 0.07612 -0.03320 0.000001000.00000 123 D49 0.00462 0.01408 0.000001000.00000 124 D50 -0.04641 -0.09355 0.000001000.00000 125 D51 0.08666 -0.02225 0.000001000.00000 126 D52 0.01517 0.02503 0.000001000.00000 127 D53 0.03168 -0.01117 0.000001000.00000 128 D54 0.01702 -0.02087 0.000001000.00000 129 D55 0.01328 -0.00890 0.000001000.00000 130 D56 -0.03090 0.00057 0.000001000.00000 131 D57 -0.04555 -0.00913 0.000001000.00000 132 D58 -0.04929 0.00284 0.000001000.00000 133 D59 -0.00164 -0.00259 0.000001000.00000 134 D60 -0.01630 -0.01229 0.000001000.00000 135 D61 -0.02004 -0.00032 0.000001000.00000 136 D62 -0.00113 0.00075 0.000001000.00000 137 D63 -0.01443 -0.07112 0.000001000.00000 138 D64 0.04354 0.06036 0.000001000.00000 139 D65 0.01266 0.08447 0.000001000.00000 140 D66 -0.00064 0.01260 0.000001000.00000 141 D67 0.05733 0.14409 0.000001000.00000 142 D68 -0.03783 -0.06991 0.000001000.00000 143 D69 -0.05114 -0.14178 0.000001000.00000 144 D70 0.00684 -0.01029 0.000001000.00000 145 D71 -0.06948 0.00901 0.000001000.00000 146 D72 -0.06805 0.01317 0.000001000.00000 147 D73 0.01022 -0.03778 0.000001000.00000 148 D74 0.01165 -0.03363 0.000001000.00000 149 D75 0.06495 0.10515 0.000001000.00000 150 D76 0.06638 0.10930 0.000001000.00000 151 D77 -0.02834 -0.01246 0.000001000.00000 152 D78 -0.03161 -0.02906 0.000001000.00000 153 D79 -0.00924 0.01738 0.000001000.00000 154 D80 -0.01252 0.00078 0.000001000.00000 155 D81 -0.05839 -0.10549 0.000001000.00000 156 D82 -0.06167 -0.12209 0.000001000.00000 157 D83 0.01729 -0.04416 0.000001000.00000 158 D84 0.01999 -0.02936 0.000001000.00000 159 D85 -0.01719 0.05161 0.000001000.00000 160 D86 -0.01825 0.04796 0.000001000.00000 RFO step: Lambda0=3.676917786D-08 Lambda=-3.40688799D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00750578 RMS(Int)= 0.00002866 Iteration 2 RMS(Cart)= 0.00003780 RMS(Int)= 0.00000764 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000764 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63871 -0.00018 0.00000 -0.00091 -0.00091 2.63780 R2 2.59034 0.00009 0.00000 0.00030 0.00030 2.59064 R3 2.02619 -0.00002 0.00000 -0.00014 -0.00014 2.02605 R4 2.59030 0.00001 0.00000 0.00012 0.00012 2.59042 R5 2.02611 0.00002 0.00000 0.00017 0.00017 2.02629 R6 2.86760 0.00013 0.00000 0.00123 0.00123 2.86883 R7 4.21821 -0.00005 0.00000 -0.00042 -0.00042 4.21779 R8 2.02961 -0.00001 0.00000 -0.00005 -0.00005 2.02956 R9 2.94852 -0.00010 0.00000 -0.00104 -0.00104 2.94747 R10 2.05039 -0.00002 0.00000 -0.00005 -0.00005 2.05034 R11 2.04400 0.00002 0.00000 0.00013 0.00013 2.04413 R12 2.86816 0.00000 0.00000 -0.00010 -0.00010 2.86806 R13 2.05028 0.00001 0.00000 0.00011 0.00011 2.05039 R14 2.04407 0.00001 0.00000 0.00001 0.00001 2.04408 R15 4.21356 -0.00002 0.00000 0.00047 0.00047 4.21403 R16 2.02961 0.00000 0.00000 -0.00005 -0.00005 2.02956 R17 2.58950 -0.00015 0.00000 -0.00057 -0.00058 2.58893 R18 2.79840 0.00003 0.00000 0.00017 0.00017 2.79858 R19 2.01269 0.00003 0.00000 0.00015 0.00015 2.01284 R20 2.79810 -0.00002 0.00000 0.00006 0.00006 2.79816 R21 2.01268 0.00001 0.00000 0.00006 0.00006 2.01273 R22 2.63469 -0.00004 0.00000 -0.00025 -0.00025 2.63444 R23 2.25207 -0.00002 0.00000 -0.00003 -0.00003 2.25204 R24 2.63455 -0.00009 0.00000 -0.00006 -0.00006 2.63449 R25 2.25202 -0.00001 0.00000 0.00003 0.00003 2.25205 A1 2.07491 0.00002 0.00000 -0.00032 -0.00033 2.07458 A2 2.08603 -0.00006 0.00000 -0.00075 -0.00075 2.08528 A3 2.09463 0.00004 0.00000 0.00076 0.00076 2.09540 A4 2.07507 -0.00004 0.00000 -0.00016 -0.00017 2.07489 A5 2.08579 -0.00002 0.00000 -0.00002 -0.00002 2.08577 A6 2.09466 0.00006 0.00000 0.00032 0.00033 2.09498 A7 2.09622 0.00005 0.00000 0.00257 0.00256 2.09878 A8 1.70907 0.00002 0.00000 -0.00131 -0.00131 1.70776 A9 2.08026 -0.00003 0.00000 -0.00068 -0.00068 2.07957 A10 1.63873 -0.00001 0.00000 -0.00147 -0.00147 1.63726 A11 2.03556 -0.00001 0.00000 -0.00070 -0.00069 2.03487 A12 1.71702 0.00000 0.00000 -0.00013 -0.00013 1.71689 A13 1.96307 -0.00003 0.00000 -0.00025 -0.00030 1.96277 A14 1.86430 0.00003 0.00000 0.00195 0.00196 1.86626 A15 1.93104 0.00005 0.00000 0.00015 0.00016 1.93120 A16 1.89850 -0.00001 0.00000 -0.00041 -0.00040 1.89811 A17 1.93891 -0.00003 0.00000 -0.00079 -0.00077 1.93814 A18 1.86342 -0.00001 0.00000 -0.00056 -0.00057 1.86285 A19 1.96316 -0.00002 0.00000 -0.00017 -0.00021 1.96295 A20 1.89841 0.00000 0.00000 -0.00014 -0.00013 1.89828 A21 1.93878 -0.00001 0.00000 -0.00044 -0.00043 1.93835 A22 1.86470 0.00002 0.00000 -0.00040 -0.00039 1.86432 A23 1.93106 0.00002 0.00000 0.00069 0.00071 1.93177 A24 1.86313 0.00000 0.00000 0.00047 0.00047 1.86360 A25 2.09690 0.00003 0.00000 -0.00128 -0.00130 2.09560 A26 1.70897 -0.00001 0.00000 0.00097 0.00098 1.70995 A27 2.07988 0.00000 0.00000 0.00011 0.00011 2.07999 A28 1.63894 0.00001 0.00000 0.00175 0.00174 1.64068 A29 2.03487 -0.00002 0.00000 0.00035 0.00036 2.03523 A30 1.71790 -0.00001 0.00000 -0.00068 -0.00067 1.71723 A31 1.87841 -0.00001 0.00000 0.00130 0.00128 1.87969 A32 1.64934 0.00000 0.00000 -0.00357 -0.00355 1.64579 A33 1.55881 -0.00001 0.00000 0.00139 0.00140 1.56021 A34 1.88784 -0.00002 0.00000 0.00034 0.00034 1.88818 A35 2.21545 0.00001 0.00000 -0.00024 -0.00024 2.21521 A36 2.10253 0.00002 0.00000 0.00008 0.00008 2.10261 A37 1.87815 0.00001 0.00000 -0.00159 -0.00161 1.87654 A38 1.64661 -0.00002 0.00000 0.00433 0.00434 1.65095 A39 1.55917 0.00001 0.00000 -0.00259 -0.00258 1.55659 A40 1.88820 -0.00001 0.00000 -0.00026 -0.00026 1.88794 A41 2.21551 0.00000 0.00000 0.00061 0.00061 2.21611 A42 2.10312 0.00002 0.00000 -0.00017 -0.00017 2.10296 A43 1.85195 0.00006 0.00000 0.00051 0.00050 1.85245 A44 2.29257 0.00001 0.00000 -0.00022 -0.00022 2.29235 A45 2.13862 -0.00006 0.00000 -0.00029 -0.00028 2.13833 A46 1.93243 -0.00008 0.00000 -0.00002 -0.00002 1.93241 A47 1.85208 0.00005 0.00000 -0.00004 -0.00004 1.85204 A48 2.29241 0.00000 0.00000 0.00023 0.00023 2.29264 A49 2.13865 -0.00005 0.00000 -0.00020 -0.00020 2.13844 D1 0.00093 0.00001 0.00000 -0.00122 -0.00122 -0.00029 D2 -2.89021 0.00000 0.00000 -0.00188 -0.00188 -2.89210 D3 2.89240 0.00000 0.00000 -0.00252 -0.00252 2.88987 D4 0.00125 -0.00002 0.00000 -0.00318 -0.00318 -0.00194 D5 -0.60021 -0.00002 0.00000 -0.00318 -0.00317 -0.60338 D6 1.13154 -0.00001 0.00000 -0.00082 -0.00083 1.13071 D7 2.95201 -0.00003 0.00000 -0.00100 -0.00099 2.95101 D8 2.79278 0.00000 0.00000 -0.00165 -0.00164 2.79114 D9 -1.75866 0.00002 0.00000 0.00071 0.00070 -1.75796 D10 0.06181 -0.00001 0.00000 0.00054 0.00054 0.06234 D11 0.60094 -0.00001 0.00000 -0.00358 -0.00359 0.59735 D12 -1.13045 -0.00002 0.00000 -0.00165 -0.00165 -1.13210 D13 -2.95005 -0.00001 0.00000 -0.00050 -0.00050 -2.95055 D14 -2.79240 0.00000 0.00000 -0.00297 -0.00298 -2.79537 D15 1.75940 -0.00001 0.00000 -0.00104 -0.00103 1.75836 D16 -0.06020 -0.00001 0.00000 0.00012 0.00012 -0.06009 D17 -0.56793 -0.00001 0.00000 0.01274 0.01274 -0.55519 D18 1.51373 -0.00002 0.00000 0.01334 0.01334 1.52707 D19 -2.74766 0.00001 0.00000 0.01385 0.01386 -2.73380 D20 1.20334 0.00001 0.00000 0.01079 0.01078 1.21413 D21 -2.99818 0.00001 0.00000 0.01139 0.01139 -2.98679 D22 -0.97638 0.00003 0.00000 0.01190 0.01190 -0.96448 D23 2.97293 0.00000 0.00000 0.00975 0.00975 2.98268 D24 -1.22860 -0.00001 0.00000 0.01035 0.01035 -1.21825 D25 0.79320 0.00002 0.00000 0.01086 0.01087 0.80407 D26 0.97810 0.00003 0.00000 0.00903 0.00903 0.98713 D27 -0.95293 0.00005 0.00000 0.00803 0.00803 -0.94490 D28 -3.05676 0.00003 0.00000 0.00828 0.00828 -3.04849 D29 -1.13610 -0.00002 0.00000 0.00692 0.00693 -1.12918 D30 -3.06713 0.00000 0.00000 0.00592 0.00593 -3.06120 D31 1.11222 -0.00002 0.00000 0.00616 0.00617 1.11840 D32 3.09365 -0.00001 0.00000 0.00795 0.00795 3.10160 D33 1.16262 0.00001 0.00000 0.00695 0.00695 1.16957 D34 -0.94121 0.00000 0.00000 0.00719 0.00720 -0.93402 D35 0.00381 -0.00001 0.00000 -0.01601 -0.01600 -0.01219 D36 2.06591 0.00000 0.00000 -0.01669 -0.01669 2.04922 D37 -2.17158 -0.00001 0.00000 -0.01646 -0.01645 -2.18803 D38 -2.05779 -0.00002 0.00000 -0.01800 -0.01800 -2.07579 D39 0.00430 -0.00002 0.00000 -0.01869 -0.01869 -0.01438 D40 2.05000 -0.00002 0.00000 -0.01845 -0.01844 2.03156 D41 2.17922 0.00002 0.00000 -0.01661 -0.01661 2.16260 D42 -2.04187 0.00002 0.00000 -0.01730 -0.01730 -2.05918 D43 0.00382 0.00002 0.00000 -0.01706 -0.01706 -0.01324 D44 0.56222 0.00000 0.00000 0.01241 0.01241 0.57463 D45 -1.20920 0.00000 0.00000 0.01045 0.01046 -1.19874 D46 -2.97977 0.00001 0.00000 0.01024 0.01024 -2.96953 D47 -1.51964 0.00000 0.00000 0.01293 0.01294 -1.50671 D48 2.99213 0.00000 0.00000 0.01098 0.01098 3.00311 D49 1.22156 0.00002 0.00000 0.01076 0.01077 1.23232 D50 2.74185 -0.00001 0.00000 0.01223 0.01223 2.75408 D51 0.97043 -0.00001 0.00000 0.01028 0.01028 0.98071 D52 -0.80014 0.00000 0.00000 0.01006 0.01006 -0.79008 D53 -0.98453 0.00000 0.00000 0.00819 0.00820 -0.97633 D54 0.94719 -0.00002 0.00000 0.00750 0.00751 0.95469 D55 3.05048 0.00000 0.00000 0.00758 0.00759 3.05807 D56 1.13040 0.00003 0.00000 0.00740 0.00739 1.13778 D57 3.06211 0.00001 0.00000 0.00671 0.00670 3.06881 D58 -1.11778 0.00003 0.00000 0.00679 0.00678 -1.11100 D59 -3.09989 0.00001 0.00000 0.00800 0.00800 -3.09189 D60 -1.16818 0.00000 0.00000 0.00731 0.00731 -1.16086 D61 0.93512 0.00001 0.00000 0.00739 0.00739 0.94251 D62 0.00348 0.00001 0.00000 -0.00944 -0.00944 -0.00596 D63 1.76331 -0.00001 0.00000 -0.00531 -0.00531 1.75800 D64 -1.79262 0.00000 0.00000 -0.00491 -0.00490 -1.79752 D65 -1.75939 0.00002 0.00000 -0.00609 -0.00609 -1.76548 D66 0.00045 0.00000 0.00000 -0.00196 -0.00196 -0.00151 D67 2.72770 0.00001 0.00000 -0.00156 -0.00156 2.72614 D68 1.79928 0.00000 0.00000 -0.00659 -0.00659 1.79269 D69 -2.72407 -0.00002 0.00000 -0.00246 -0.00246 -2.72653 D70 0.00319 -0.00002 0.00000 -0.00206 -0.00206 0.00113 D71 -1.83661 0.00002 0.00000 -0.00039 -0.00038 -1.83699 D72 1.29424 0.00001 0.00000 -0.00212 -0.00211 1.29213 D73 0.08693 0.00001 0.00000 -0.00028 -0.00028 0.08665 D74 -3.06541 0.00000 0.00000 -0.00200 -0.00201 -3.06741 D75 2.84341 0.00003 0.00000 0.00009 0.00009 2.84350 D76 -0.30892 0.00001 0.00000 -0.00164 -0.00164 -0.31056 D77 1.83465 -0.00001 0.00000 0.00336 0.00335 1.83800 D78 -1.29652 0.00001 0.00000 0.00308 0.00306 -1.29345 D79 -0.08765 0.00000 0.00000 0.00348 0.00348 -0.08417 D80 3.06436 0.00001 0.00000 0.00320 0.00320 3.06756 D81 -2.84652 -0.00001 0.00000 0.00289 0.00289 -2.84363 D82 0.30550 0.00001 0.00000 0.00260 0.00261 0.30810 D83 0.14637 0.00000 0.00000 -0.00372 -0.00373 0.14264 D84 -3.00451 -0.00001 0.00000 -0.00347 -0.00348 -3.00798 D85 -0.14611 0.00000 0.00000 0.00261 0.00261 -0.14350 D86 3.00504 0.00001 0.00000 0.00414 0.00415 3.00919 Item Value Threshold Converged? Maximum Force 0.000183 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.033924 0.001800 NO RMS Displacement 0.007506 0.001200 NO Predicted change in Energy=-1.675406D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.398521 -1.719595 -2.664287 2 6 0 -4.343925 -0.325166 -2.696191 3 6 0 -4.774836 0.328760 -3.821250 4 6 0 -5.933200 -0.225021 -4.631320 5 6 0 -5.999947 -1.782716 -4.587643 6 6 0 -4.881650 -2.388210 -3.759245 7 6 0 -3.285643 -1.808447 -5.204720 8 6 0 -3.226053 -0.440025 -5.232588 9 6 0 -2.081124 -0.010577 -4.397578 10 8 0 -1.571385 -1.169232 -3.813487 11 6 0 -2.179546 -2.301971 -4.352559 12 1 0 -3.860351 -2.251414 -1.904665 13 1 0 -3.765999 0.197699 -1.959737 14 1 0 -4.573907 1.378643 -3.925395 15 1 0 -6.842926 0.175439 -4.196301 16 1 0 -5.891494 0.133589 -5.651000 17 1 0 -6.932998 -2.079088 -4.119831 18 1 0 -6.004850 -2.199681 -5.585716 19 1 0 -4.764308 -3.454294 -3.815525 20 1 0 -3.730800 -2.444517 -5.933963 21 1 0 -3.616041 0.202940 -5.986862 22 8 0 -1.618400 1.068013 -4.190825 23 8 0 -1.811472 -3.407404 -4.102021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395862 0.000000 3 C 2.382422 1.370789 0.000000 4 C 2.908300 2.506102 1.518121 0.000000 5 C 2.503567 2.905934 2.558630 1.559737 0.000000 6 C 1.370909 2.382306 2.719776 2.558449 1.517713 7 C 2.774922 3.100452 2.949464 3.137767 2.783683 8 C 3.099702 2.774192 2.231958 2.781437 3.148533 9 C 3.360859 2.848500 2.775498 3.865115 4.305088 10 O 3.101009 3.106087 3.536402 4.537159 4.537382 11 C 2.848380 3.366875 3.733438 4.298993 3.862687 12 H 1.072140 2.137940 3.341688 3.979651 3.463513 13 H 2.138339 1.072264 2.121358 3.465950 3.977243 14 H 3.349662 2.113480 1.073998 2.217599 3.530772 15 H 3.451570 2.957353 2.107407 1.084994 2.167518 16 H 3.818863 3.366945 2.152440 1.081705 2.194246 17 H 2.944727 3.436029 3.247236 2.167668 1.085020 18 H 3.368311 3.823850 3.319531 2.194376 1.081680 19 H 2.113842 3.349787 3.783073 3.529877 2.217463 20 H 3.414988 3.918002 3.639318 3.387271 2.720218 21 H 3.917642 3.411338 2.459373 2.718431 3.403476 22 O 4.222577 3.406372 3.262847 4.525867 5.242335 23 O 3.407140 4.229642 4.776954 5.234154 4.518713 6 7 8 9 10 6 C 0.000000 7 C 2.229969 0.000000 8 C 2.950791 1.370002 0.000000 9 C 3.728748 2.309694 1.480720 0.000000 10 O 3.527989 2.298436 2.298590 1.394087 0.000000 11 C 2.767819 1.480944 2.310080 2.293948 1.394114 12 H 2.121610 3.378886 3.841684 3.794946 3.170818 13 H 3.342130 3.845163 3.377838 2.970733 3.181387 14 H 3.783053 3.667948 2.614004 2.892552 3.939458 15 H 3.257286 4.196066 3.812408 4.769683 5.453790 16 H 3.310286 3.280416 2.758383 4.013822 4.872077 17 H 2.105613 3.814895 4.203117 5.281720 5.446887 18 H 2.152467 2.773500 3.307990 4.647524 4.884488 19 H 1.073998 2.612494 3.668803 4.404254 3.926355 20 H 2.461103 1.065150 2.182815 3.317526 3.284180 21 H 3.643913 2.183251 1.065093 2.219771 3.284362 22 O 4.772897 3.475875 2.438032 1.191728 2.269331 23 O 3.253037 2.438399 3.476286 3.420308 2.269429 11 12 13 14 15 11 C 0.000000 12 H 2.969823 0.000000 13 H 3.806675 2.451548 0.000000 14 H 4.411615 4.215427 2.431286 0.000000 15 H 5.282904 4.476266 3.803970 2.582544 0.000000 16 H 4.625630 4.883524 4.259960 2.502779 1.738713 17 H 4.764362 3.791809 4.458660 4.190348 2.257621 18 H 4.020458 4.260479 4.889540 4.196268 2.876463 19 H 2.880494 2.432169 4.216352 4.837934 4.200072 20 H 2.219808 4.036003 4.772527 4.400196 4.423682 21 H 3.317987 4.769473 4.029919 2.559186 3.690481 22 O 3.420210 4.612100 3.216735 2.983616 5.300225 23 O 1.191735 3.219099 4.626698 5.528878 6.177474 16 17 18 19 20 16 H 0.000000 17 H 2.885334 0.000000 18 H 2.336935 1.739201 0.000000 19 H 4.184785 2.585926 2.499314 0.000000 20 H 3.375692 3.698471 2.313552 2.564287 0.000000 21 H 2.301151 4.437979 3.411732 4.405517 2.650470 22 O 4.611354 6.176912 5.644864 5.521671 4.454058 23 O 5.620014 5.291009 4.609161 2.967073 2.822585 21 22 23 21 H 0.000000 22 O 2.822175 0.000000 23 O 4.454624 4.480460 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.816010 -0.692318 1.435794 2 6 0 -0.818509 0.703538 1.432244 3 6 0 -1.256480 1.362024 0.312585 4 6 0 -2.376756 0.777872 -0.529104 5 6 0 -2.379858 -0.781816 -0.517209 6 6 0 -1.252045 -1.357739 0.319336 7 6 0 0.343488 -0.683822 -1.085254 8 6 0 0.346983 0.686176 -1.085189 9 6 0 1.458541 1.145069 -0.221252 10 8 0 2.005491 -0.003386 0.349165 11 6 0 1.454076 -1.148875 -0.222982 12 1 0 -0.269592 -1.216998 2.194491 13 1 0 -0.275533 1.234537 2.189191 14 1 0 -1.097309 2.421156 0.232721 15 1 0 -3.309655 1.131811 -0.102913 16 1 0 -2.332216 1.158561 -1.540627 17 1 0 -3.307846 -1.125602 -0.072329 18 1 0 -2.350221 -1.178240 -1.523192 19 1 0 -1.089812 -2.416758 0.244296 20 1 0 -0.062301 -1.322618 -1.834801 21 1 0 -0.056086 1.327845 -1.833667 22 8 0 1.872665 2.237271 0.014990 23 8 0 1.863093 -2.243178 0.012471 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2367296 0.8947116 0.6723382 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6386090869 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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. NBasis= 137 RedAO= T EigKep= 2.92D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\new\Files\endo_opt+freq_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001285 -0.000111 0.000508 Ang= 0.16 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+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. Keep R1 ints in memory in canonical form, NReq=46075041. 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) = -605.610363552 A.U. after 11 cycles NFock= 11 Conv=0.85D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000159255 -0.000228541 -0.000130025 2 6 -0.000269182 0.000199344 -0.000001346 3 6 0.000110968 0.000097598 -0.000205715 4 6 0.000060383 0.000132634 0.000078204 5 6 0.000054168 -0.000111009 0.000031776 6 6 -0.000143300 -0.000075623 0.000141742 7 6 0.000067436 -0.000330103 -0.000156197 8 6 -0.000149192 0.000134654 0.000088270 9 6 0.000083965 0.000050058 -0.000041654 10 8 -0.000128713 -0.000004133 0.000085976 11 6 -0.000080195 0.000097696 0.000127220 12 1 -0.000016850 -0.000084199 0.000010433 13 1 -0.000046582 0.000018354 -0.000066511 14 1 -0.000038261 0.000038642 -0.000002678 15 1 0.000103740 0.000081897 0.000089834 16 1 0.000026112 0.000104763 0.000060651 17 1 0.000038785 -0.000060950 -0.000030493 18 1 0.000045313 -0.000035394 0.000019573 19 1 0.000044454 -0.000010084 -0.000000068 20 1 -0.000045843 0.000007481 0.000043664 21 1 0.000047573 -0.000046437 -0.000008689 22 8 0.000013219 0.000012650 -0.000005305 23 8 0.000062747 0.000010700 -0.000128663 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330103 RMS 0.000101727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000309391 RMS 0.000058165 Search for a saddle point. Step number 38 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 31 32 34 35 36 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05017 0.00117 0.00402 0.01144 0.01282 Eigenvalues --- 0.01560 0.01760 0.01834 0.02110 0.02552 Eigenvalues --- 0.02952 0.03014 0.03585 0.03683 0.04356 Eigenvalues --- 0.04532 0.04866 0.05169 0.05580 0.05654 Eigenvalues --- 0.06798 0.07200 0.07386 0.07605 0.07991 Eigenvalues --- 0.08424 0.08755 0.09505 0.10140 0.11123 Eigenvalues --- 0.11148 0.12380 0.13048 0.14314 0.15461 Eigenvalues --- 0.15800 0.20189 0.22904 0.24609 0.24713 Eigenvalues --- 0.24793 0.26059 0.28375 0.28945 0.30364 Eigenvalues --- 0.32781 0.35517 0.35530 0.35778 0.35807 Eigenvalues --- 0.35811 0.35846 0.36026 0.36036 0.37116 Eigenvalues --- 0.37120 0.39218 0.39938 0.44139 0.44872 Eigenvalues --- 0.49551 1.10357 1.109791000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R15 D67 R1 D69 1 0.58741 0.55103 0.14479 0.14402 -0.14202 D14 D11 D5 D17 D8 1 -0.13203 -0.12423 0.12270 0.12128 0.12128 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.17742 0.14402 0.00000 -0.05017 2 R2 0.14171 -0.08698 0.00007 0.00117 3 R3 0.00019 0.00191 -0.00003 0.00402 4 R4 0.13451 -0.09093 0.00014 0.01144 5 R5 0.00021 0.00053 0.00000 0.01282 6 R6 -0.03357 -0.00415 -0.00003 0.01560 7 R7 -0.66817 0.58741 -0.00004 0.01760 8 R8 -0.00095 -0.00019 0.00008 0.01834 9 R9 0.00307 0.01525 -0.00002 0.02110 10 R10 0.00056 -0.00092 -0.00006 0.02552 11 R11 -0.00039 0.00051 0.00003 0.02952 12 R12 -0.02458 -0.00332 0.00006 0.03014 13 R13 0.00057 0.00104 0.00001 0.03585 14 R14 -0.00039 0.00003 -0.00001 0.03683 15 R15 -0.54159 0.55103 -0.00003 0.04356 16 R16 -0.00095 -0.00042 -0.00002 0.04532 17 R17 0.14805 -0.10773 -0.00001 0.04866 18 R18 -0.03435 0.00318 0.00000 0.05169 19 R19 -0.00276 -0.00561 0.00000 0.05580 20 R20 -0.03110 0.00600 0.00007 0.05654 21 R21 -0.00277 -0.00596 0.00004 0.06798 22 R22 0.00525 0.00596 0.00003 0.07200 23 R23 0.00039 -0.00221 0.00001 0.07386 24 R24 0.00360 -0.00783 -0.00001 0.07605 25 R25 0.00039 -0.00113 -0.00002 0.07991 26 A1 0.03412 0.01614 -0.00003 0.08424 27 A2 -0.01024 -0.01550 0.00018 0.08755 28 A3 -0.02825 0.00019 -0.00002 0.09505 29 A4 0.02697 0.01284 0.00010 0.10140 30 A5 -0.00784 -0.01402 -0.00018 0.11123 31 A6 -0.02316 -0.00012 -0.00010 0.11148 32 A7 -0.02459 0.02991 0.00009 0.12380 33 A8 -0.03024 -0.04731 0.00004 0.13048 34 A9 0.02551 0.01079 -0.00003 0.14314 35 A10 0.00367 -0.06118 0.00000 0.15461 36 A11 0.01921 0.00338 -0.00011 0.15800 37 A12 -0.02470 -0.00231 0.00006 0.20189 38 A13 0.01643 0.02204 0.00004 0.22904 39 A14 0.00497 -0.01667 -0.00006 0.24609 40 A15 -0.01828 0.00489 0.00015 0.24713 41 A16 -0.00286 -0.01065 0.00001 0.24793 42 A17 0.00120 0.00405 -0.00035 0.26059 43 A18 -0.00199 -0.00640 0.00011 0.28375 44 A19 0.02644 0.01994 0.00005 0.28945 45 A20 -0.00681 -0.00931 -0.00001 0.30364 46 A21 -0.00056 -0.00043 0.00028 0.32781 47 A22 0.00505 -0.00502 -0.00003 0.35517 48 A23 -0.02453 0.00016 0.00001 0.35530 49 A24 -0.00046 -0.00723 -0.00003 0.35778 50 A25 -0.03909 0.02645 -0.00002 0.35807 51 A26 -0.08559 -0.03999 -0.00002 0.35811 52 A27 0.03398 0.00721 -0.00003 0.35846 53 A28 -0.04129 -0.04537 0.00002 0.36026 54 A29 0.02500 0.01070 0.00003 0.36036 55 A30 0.07860 -0.02449 -0.00008 0.37116 56 A31 0.09136 -0.02054 0.00001 0.37120 57 A32 -0.03892 -0.07530 -0.00004 0.39218 58 A33 -0.09575 -0.04728 -0.00016 0.39938 59 A34 -0.01755 0.01950 -0.00016 0.44139 60 A35 0.03205 0.01919 -0.00011 0.44872 61 A36 0.00544 0.02055 0.00026 0.49551 62 A37 -0.01357 -0.00753 0.00002 1.10357 63 A38 0.00381 -0.06883 0.00000 1.10979 64 A39 -0.03040 -0.04420 0.000001000.00000 65 A40 -0.02910 0.01646 0.000001000.00000 66 A41 0.01431 0.01880 0.000001000.00000 67 A42 0.03459 0.01405 0.000001000.00000 68 A43 0.02579 -0.01361 0.000001000.00000 69 A44 -0.02590 0.00975 0.000001000.00000 70 A45 0.00014 0.00397 0.000001000.00000 71 A46 -0.00246 -0.00519 0.000001000.00000 72 A47 0.02070 -0.00987 0.000001000.00000 73 A48 -0.02335 -0.00175 0.000001000.00000 74 A49 0.00266 0.01169 0.000001000.00000 75 D1 0.00393 -0.00282 0.000001000.00000 76 D2 0.02520 0.00294 0.000001000.00000 77 D3 -0.01948 0.00087 0.000001000.00000 78 D4 0.00179 0.00663 0.000001000.00000 79 D5 0.04413 0.12270 0.000001000.00000 80 D6 -0.06605 0.05108 0.000001000.00000 81 D7 -0.01588 -0.00023 0.000001000.00000 82 D8 0.06495 0.12128 0.000001000.00000 83 D9 -0.04523 0.04965 0.000001000.00000 84 D10 0.00495 -0.00166 0.000001000.00000 85 D11 -0.04440 -0.12423 0.000001000.00000 86 D12 -0.02448 -0.02996 0.000001000.00000 87 D13 0.01589 -0.00143 0.000001000.00000 88 D14 -0.06349 -0.13203 0.000001000.00000 89 D15 -0.04357 -0.03777 0.000001000.00000 90 D16 -0.00320 -0.00923 0.000001000.00000 91 D17 0.04653 0.12128 0.000001000.00000 92 D18 0.05577 0.11026 0.000001000.00000 93 D19 0.04669 0.09576 0.000001000.00000 94 D20 0.00876 0.03414 0.000001000.00000 95 D21 0.01799 0.02312 0.000001000.00000 96 D22 0.00891 0.00862 0.000001000.00000 97 D23 -0.01403 0.00005 0.000001000.00000 98 D24 -0.00479 -0.01097 0.000001000.00000 99 D25 -0.01387 -0.02547 0.000001000.00000 100 D26 -0.01068 0.00735 0.000001000.00000 101 D27 0.02179 0.01662 0.000001000.00000 102 D28 -0.01046 0.00839 0.000001000.00000 103 D29 0.01860 -0.00325 0.000001000.00000 104 D30 0.05108 0.00602 0.000001000.00000 105 D31 0.01883 -0.00221 0.000001000.00000 106 D32 0.00199 0.00592 0.000001000.00000 107 D33 0.03446 0.01520 0.000001000.00000 108 D34 0.00221 0.00697 0.000001000.00000 109 D35 -0.00419 -0.01110 0.000001000.00000 110 D36 0.01367 -0.01130 0.000001000.00000 111 D37 0.00865 -0.02602 0.000001000.00000 112 D38 -0.01847 0.00313 0.000001000.00000 113 D39 -0.00061 0.00294 0.000001000.00000 114 D40 -0.00563 -0.01178 0.000001000.00000 115 D41 -0.01501 0.01504 0.000001000.00000 116 D42 0.00285 0.01484 0.000001000.00000 117 D43 -0.00217 0.00012 0.000001000.00000 118 D44 -0.04548 -0.10642 0.000001000.00000 119 D45 0.08719 -0.03716 0.000001000.00000 120 D46 0.01560 0.01254 0.000001000.00000 121 D47 -0.05566 -0.10329 0.000001000.00000 122 D48 0.07701 -0.03403 0.000001000.00000 123 D49 0.00543 0.01567 0.000001000.00000 124 D50 -0.04524 -0.09194 0.000001000.00000 125 D51 0.08743 -0.02268 0.000001000.00000 126 D52 0.01584 0.02702 0.000001000.00000 127 D53 0.03229 -0.01245 0.000001000.00000 128 D54 0.01748 -0.02354 0.000001000.00000 129 D55 0.01393 -0.00915 0.000001000.00000 130 D56 -0.03046 -0.00137 0.000001000.00000 131 D57 -0.04527 -0.01246 0.000001000.00000 132 D58 -0.04881 0.00192 0.000001000.00000 133 D59 -0.00099 -0.00347 0.000001000.00000 134 D60 -0.01581 -0.01456 0.000001000.00000 135 D61 -0.01935 -0.00018 0.000001000.00000 136 D62 -0.00285 0.00322 0.000001000.00000 137 D63 -0.01519 -0.07057 0.000001000.00000 138 D64 0.04243 0.05976 0.000001000.00000 139 D65 0.01149 0.08825 0.000001000.00000 140 D66 -0.00085 0.01446 0.000001000.00000 141 D67 0.05677 0.14479 0.000001000.00000 142 D68 -0.03859 -0.06824 0.000001000.00000 143 D69 -0.05092 -0.14202 0.000001000.00000 144 D70 0.00669 -0.01170 0.000001000.00000 145 D71 -0.06950 0.00890 0.000001000.00000 146 D72 -0.06825 0.01488 0.000001000.00000 147 D73 0.01017 -0.03763 0.000001000.00000 148 D74 0.01142 -0.03166 0.000001000.00000 149 D75 0.06445 0.10652 0.000001000.00000 150 D76 0.06570 0.11249 0.000001000.00000 151 D77 -0.02794 -0.01635 0.000001000.00000 152 D78 -0.03124 -0.03031 0.000001000.00000 153 D79 -0.00884 0.01442 0.000001000.00000 154 D80 -0.01214 0.00046 0.000001000.00000 155 D81 -0.05769 -0.10717 0.000001000.00000 156 D82 -0.06099 -0.12112 0.000001000.00000 157 D83 0.01679 -0.04096 0.000001000.00000 158 D84 0.01952 -0.02848 0.000001000.00000 159 D85 -0.01688 0.04941 0.000001000.00000 160 D86 -0.01775 0.04418 0.000001000.00000 RFO step: Lambda0=2.990521511D-10 Lambda=-9.41018249D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00527634 RMS(Int)= 0.00001651 Iteration 2 RMS(Cart)= 0.00002065 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 2.63780 0.00031 0.00000 0.00053 0.00053 2.63833 R2 2.59064 -0.00010 0.00000 -0.00028 -0.00028 2.59037 R3 2.02605 0.00004 0.00000 0.00008 0.00008 2.02613 R4 2.59042 -0.00006 0.00000 -0.00004 -0.00004 2.59037 R5 2.02629 -0.00006 0.00000 -0.00013 -0.00013 2.02616 R6 2.86883 -0.00028 0.00000 -0.00071 -0.00071 2.86813 R7 4.21779 -0.00006 0.00000 -0.00237 -0.00237 4.21542 R8 2.02956 0.00003 0.00000 0.00004 0.00004 2.02960 R9 2.94747 0.00031 0.00000 0.00072 0.00072 2.94820 R10 2.05034 -0.00002 0.00000 -0.00002 -0.00002 2.05032 R11 2.04413 -0.00002 0.00000 -0.00005 -0.00005 2.04408 R12 2.86806 -0.00007 0.00000 -0.00004 -0.00004 2.86803 R13 2.05039 -0.00003 0.00000 -0.00007 -0.00007 2.05032 R14 2.04408 0.00000 0.00000 -0.00001 -0.00001 2.04407 R15 4.21403 -0.00002 0.00000 0.00250 0.00250 4.21653 R16 2.02956 0.00001 0.00000 0.00005 0.00005 2.02961 R17 2.58893 0.00018 0.00000 0.00031 0.00031 2.58923 R18 2.79858 -0.00006 0.00000 -0.00036 -0.00036 2.79821 R19 2.01284 -0.00002 0.00000 -0.00013 -0.00013 2.01271 R20 2.79816 0.00002 0.00000 0.00014 0.00013 2.79829 R21 2.01273 -0.00004 0.00000 0.00000 0.00000 2.01273 R22 2.63444 0.00000 0.00000 0.00004 0.00004 2.63448 R23 2.25204 0.00002 0.00000 0.00002 0.00002 2.25206 R24 2.63449 0.00001 0.00000 0.00005 0.00005 2.63454 R25 2.25205 -0.00002 0.00000 0.00001 0.00001 2.25206 A1 2.07458 -0.00002 0.00000 0.00034 0.00034 2.07492 A2 2.08528 0.00008 0.00000 0.00034 0.00034 2.08562 A3 2.09540 -0.00006 0.00000 -0.00048 -0.00048 2.09492 A4 2.07489 0.00007 0.00000 -0.00009 -0.00010 2.07480 A5 2.08577 0.00002 0.00000 -0.00008 -0.00008 2.08569 A6 2.09498 -0.00009 0.00000 0.00000 0.00001 2.09499 A7 2.09878 -0.00007 0.00000 -0.00202 -0.00203 2.09674 A8 1.70776 0.00000 0.00000 0.00141 0.00141 1.70917 A9 2.07957 0.00005 0.00000 0.00034 0.00034 2.07991 A10 1.63726 -0.00001 0.00000 0.00186 0.00185 1.63911 A11 2.03487 0.00001 0.00000 0.00032 0.00032 2.03520 A12 1.71689 0.00004 0.00000 0.00012 0.00012 1.71701 A13 1.96277 0.00005 0.00000 0.00025 0.00022 1.96299 A14 1.86626 -0.00010 0.00000 -0.00157 -0.00156 1.86470 A15 1.93120 -0.00009 0.00000 0.00013 0.00013 1.93133 A16 1.89811 0.00007 0.00000 0.00027 0.00028 1.89838 A17 1.93814 0.00005 0.00000 0.00044 0.00045 1.93859 A18 1.86285 0.00001 0.00000 0.00041 0.00041 1.86325 A19 1.96295 0.00001 0.00000 0.00002 0.00000 1.96295 A20 1.89828 0.00004 0.00000 0.00014 0.00015 1.89844 A21 1.93835 0.00002 0.00000 0.00029 0.00030 1.93864 A22 1.86432 -0.00005 0.00000 0.00049 0.00049 1.86481 A23 1.93177 -0.00002 0.00000 -0.00056 -0.00055 1.93122 A24 1.86360 -0.00001 0.00000 -0.00038 -0.00038 1.86322 A25 2.09560 -0.00005 0.00000 0.00132 0.00131 2.09692 A26 1.70995 0.00001 0.00000 -0.00086 -0.00086 1.70909 A27 2.07999 0.00000 0.00000 -0.00005 -0.00005 2.07994 A28 1.64068 -0.00004 0.00000 -0.00207 -0.00208 1.63861 A29 2.03523 0.00006 0.00000 -0.00008 -0.00008 2.03515 A30 1.71723 0.00000 0.00000 -0.00002 -0.00002 1.71721 A31 1.87969 0.00000 0.00000 -0.00162 -0.00163 1.87806 A32 1.64579 -0.00002 0.00000 0.00178 0.00179 1.64758 A33 1.56021 0.00001 0.00000 -0.00157 -0.00157 1.55864 A34 1.88818 -0.00004 0.00000 -0.00014 -0.00014 1.88804 A35 2.21521 0.00000 0.00000 0.00037 0.00036 2.21557 A36 2.10261 0.00005 0.00000 0.00052 0.00052 2.10313 A37 1.87654 0.00004 0.00000 0.00180 0.00179 1.87833 A38 1.65095 -0.00003 0.00000 -0.00323 -0.00322 1.64772 A39 1.55659 0.00001 0.00000 0.00229 0.00230 1.55888 A40 1.88794 0.00001 0.00000 0.00000 0.00000 1.88794 A41 2.21611 -0.00002 0.00000 -0.00060 -0.00060 2.21551 A42 2.10296 0.00000 0.00000 0.00004 0.00005 2.10300 A43 1.85245 -0.00004 0.00000 -0.00033 -0.00033 1.85212 A44 2.29235 0.00002 0.00000 0.00015 0.00015 2.29250 A45 2.13833 0.00002 0.00000 0.00017 0.00018 2.13851 A46 1.93241 0.00004 0.00000 -0.00015 -0.00016 1.93225 A47 1.85204 0.00003 0.00000 0.00005 0.00005 1.85209 A48 2.29264 -0.00004 0.00000 -0.00007 -0.00007 2.29256 A49 2.13844 0.00002 0.00000 0.00004 0.00004 2.13848 D1 -0.00029 -0.00005 0.00000 0.00045 0.00045 0.00017 D2 -2.89210 0.00000 0.00000 0.00121 0.00121 -2.89088 D3 2.88987 -0.00004 0.00000 0.00125 0.00125 2.89112 D4 -0.00194 0.00002 0.00000 0.00201 0.00201 0.00007 D5 -0.60338 0.00005 0.00000 0.00280 0.00280 -0.60057 D6 1.13071 0.00000 0.00000 0.00014 0.00014 1.13085 D7 2.95101 0.00001 0.00000 -0.00042 -0.00042 2.95059 D8 2.79114 0.00001 0.00000 0.00188 0.00188 2.79302 D9 -1.75796 -0.00004 0.00000 -0.00078 -0.00078 -1.75874 D10 0.06234 -0.00003 0.00000 -0.00134 -0.00134 0.06100 D11 0.59735 0.00005 0.00000 0.00336 0.00335 0.60070 D12 -1.13210 0.00008 0.00000 0.00077 0.00078 -1.13132 D13 -2.95055 0.00001 0.00000 -0.00033 -0.00033 -2.95088 D14 -2.79537 0.00002 0.00000 0.00258 0.00257 -2.79280 D15 1.75836 0.00004 0.00000 0.00000 0.00000 1.75836 D16 -0.06009 -0.00002 0.00000 -0.00111 -0.00111 -0.06119 D17 -0.55519 -0.00002 0.00000 -0.01053 -0.01053 -0.56573 D18 1.52707 0.00003 0.00000 -0.01107 -0.01107 1.51600 D19 -2.73380 -0.00006 0.00000 -0.01140 -0.01140 -2.74520 D20 1.21413 -0.00004 0.00000 -0.00813 -0.00813 1.20599 D21 -2.98679 0.00001 0.00000 -0.00866 -0.00867 -2.99546 D22 -0.96448 -0.00008 0.00000 -0.00900 -0.00900 -0.97348 D23 2.98268 0.00001 0.00000 -0.00696 -0.00696 2.97571 D24 -1.21825 0.00005 0.00000 -0.00750 -0.00750 -1.22575 D25 0.80407 -0.00003 0.00000 -0.00783 -0.00783 0.79624 D26 0.98713 -0.00005 0.00000 -0.00555 -0.00555 0.98157 D27 -0.94490 -0.00006 0.00000 -0.00473 -0.00473 -0.94963 D28 -3.04849 -0.00006 0.00000 -0.00487 -0.00487 -3.05336 D29 -1.12918 0.00002 0.00000 -0.00409 -0.00408 -1.13326 D30 -3.06120 0.00002 0.00000 -0.00326 -0.00326 -3.06446 D31 1.11840 0.00002 0.00000 -0.00340 -0.00339 1.11500 D32 3.10160 0.00001 0.00000 -0.00480 -0.00481 3.09679 D33 1.16957 0.00000 0.00000 -0.00398 -0.00398 1.16559 D34 -0.93402 0.00000 0.00000 -0.00412 -0.00412 -0.93813 D35 -0.01219 0.00002 0.00000 0.01295 0.01295 0.00076 D36 2.04922 0.00000 0.00000 0.01366 0.01366 2.06288 D37 -2.18803 0.00003 0.00000 0.01345 0.01346 -2.17457 D38 -2.07579 0.00007 0.00000 0.01457 0.01457 -2.06122 D39 -0.01438 0.00005 0.00000 0.01528 0.01528 0.00090 D40 2.03156 0.00008 0.00000 0.01507 0.01508 2.04663 D41 2.16260 -0.00002 0.00000 0.01365 0.01365 2.17625 D42 -2.05918 -0.00004 0.00000 0.01436 0.01436 -2.04482 D43 -0.01324 -0.00001 0.00000 0.01415 0.01415 0.00091 D44 0.57463 -0.00002 0.00000 -0.01007 -0.01007 0.56456 D45 -1.19874 0.00000 0.00000 -0.00806 -0.00805 -1.20679 D46 -2.96953 0.00001 0.00000 -0.00693 -0.00693 -2.97646 D47 -1.50671 -0.00005 0.00000 -0.01057 -0.01057 -1.51728 D48 3.00311 -0.00003 0.00000 -0.00856 -0.00855 2.99456 D49 1.23232 -0.00002 0.00000 -0.00743 -0.00743 1.22489 D50 2.75408 0.00000 0.00000 -0.01011 -0.01011 2.74397 D51 0.98071 0.00002 0.00000 -0.00809 -0.00809 0.97262 D52 -0.79008 0.00003 0.00000 -0.00697 -0.00697 -0.79704 D53 -0.97633 0.00002 0.00000 -0.00498 -0.00498 -0.98131 D54 0.95469 -0.00004 0.00000 -0.00481 -0.00481 0.94988 D55 3.05807 0.00001 0.00000 -0.00436 -0.00436 3.05371 D56 1.13778 -0.00003 0.00000 -0.00420 -0.00421 1.13358 D57 3.06881 -0.00009 0.00000 -0.00402 -0.00403 3.06478 D58 -1.11100 -0.00004 0.00000 -0.00357 -0.00358 -1.11458 D59 -3.09189 0.00002 0.00000 -0.00471 -0.00471 -3.09659 D60 -1.16086 -0.00004 0.00000 -0.00453 -0.00453 -1.16539 D61 0.94251 0.00001 0.00000 -0.00408 -0.00408 0.93843 D62 -0.00596 -0.00002 0.00000 0.00588 0.00588 -0.00007 D63 1.75800 -0.00003 0.00000 0.00297 0.00298 1.76098 D64 -1.79752 -0.00005 0.00000 0.00158 0.00158 -1.79594 D65 -1.76548 0.00003 0.00000 0.00458 0.00458 -1.76089 D66 -0.00151 0.00001 0.00000 0.00168 0.00168 0.00016 D67 2.72614 -0.00001 0.00000 0.00028 0.00028 2.72643 D68 1.79269 0.00001 0.00000 0.00258 0.00258 1.79527 D69 -2.72653 -0.00001 0.00000 -0.00033 -0.00033 -2.72686 D70 0.00113 -0.00003 0.00000 -0.00173 -0.00173 -0.00060 D71 -1.83699 0.00003 0.00000 0.00181 0.00181 -1.83518 D72 1.29213 0.00006 0.00000 0.00361 0.00362 1.29575 D73 0.08665 0.00002 0.00000 0.00071 0.00071 0.08736 D74 -3.06741 0.00005 0.00000 0.00252 0.00252 -3.06490 D75 2.84350 0.00003 0.00000 0.00253 0.00253 2.84603 D76 -0.31056 0.00006 0.00000 0.00434 0.00434 -0.30622 D77 1.83800 0.00000 0.00000 -0.00275 -0.00276 1.83524 D78 -1.29345 0.00002 0.00000 -0.00212 -0.00212 -1.29558 D79 -0.08417 -0.00003 0.00000 -0.00345 -0.00345 -0.08762 D80 3.06756 -0.00001 0.00000 -0.00282 -0.00282 3.06474 D81 -2.84363 -0.00001 0.00000 -0.00199 -0.00199 -2.84562 D82 0.30810 0.00001 0.00000 -0.00135 -0.00135 0.30675 D83 0.14264 0.00005 0.00000 0.00397 0.00397 0.14661 D84 -3.00798 0.00003 0.00000 0.00341 0.00341 -3.00458 D85 -0.14350 -0.00005 0.00000 -0.00301 -0.00301 -0.14651 D86 3.00919 -0.00008 0.00000 -0.00462 -0.00462 3.00457 Item Value Threshold Converged? Maximum Force 0.000309 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.025946 0.001800 NO RMS Displacement 0.005276 0.001200 NO Predicted change in Energy=-4.721763D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.400342 -1.720630 -2.664312 2 6 0 -4.342457 -0.326058 -2.696409 3 6 0 -4.771739 0.328594 -3.821640 4 6 0 -5.934079 -0.222569 -4.627086 5 6 0 -5.998269 -1.780964 -4.591710 6 6 0 -4.884306 -2.388618 -3.759101 7 6 0 -3.284259 -1.811957 -5.203388 8 6 0 -3.227784 -0.443313 -5.234578 9 6 0 -2.083481 -0.009234 -4.400978 10 8 0 -1.574058 -1.165011 -3.810887 11 6 0 -2.178232 -2.300544 -4.348630 12 1 0 -3.864531 -2.253885 -1.903973 13 1 0 -3.762827 0.195409 -1.960403 14 1 0 -4.568809 1.378072 -3.926192 15 1 0 -6.840743 0.174356 -4.182571 16 1 0 -5.900125 0.142288 -5.644808 17 1 0 -6.934057 -2.081532 -4.132197 18 1 0 -5.995400 -2.193189 -5.591750 19 1 0 -4.768915 -3.454963 -3.814956 20 1 0 -3.728342 -2.451047 -5.930538 21 1 0 -3.618680 0.196378 -5.991161 22 8 0 -1.621465 1.070545 -4.198855 23 8 0 -1.806475 -3.404406 -4.096589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396142 0.000000 3 C 2.382575 1.370765 0.000000 4 C 2.906719 2.504293 1.517747 0.000000 5 C 2.504371 2.906997 2.558832 1.560118 0.000000 6 C 1.370763 2.382660 2.720262 2.558748 1.517694 7 C 2.775047 3.100423 2.950218 3.143219 2.782259 8 C 3.100435 2.774625 2.230702 2.782410 3.142957 9 C 3.363440 2.847614 2.770648 3.863125 4.301276 10 O 3.100198 3.099989 3.529325 4.534772 4.534614 11 C 2.847982 3.363376 3.730465 4.301384 3.862867 12 H 1.072180 2.138431 3.342106 3.978017 3.464163 13 H 2.138485 1.072195 2.121284 3.464136 3.978320 14 H 3.350026 2.113684 1.074018 2.217490 3.530691 15 H 3.442621 2.949665 2.105906 1.084981 2.168048 16 H 3.821409 3.367304 2.152186 1.081680 2.194891 17 H 2.950364 3.443772 3.252810 2.168090 1.084984 18 H 3.367108 3.821178 3.315121 2.194922 1.081673 19 H 2.113703 3.350084 3.783565 3.530657 2.217416 20 H 3.413697 3.918202 3.641776 3.395641 2.719198 21 H 3.918398 3.413530 2.460457 2.719796 3.395702 22 O 4.227013 3.407586 3.258376 4.522628 5.238498 23 O 3.408029 4.227048 4.775319 5.238571 4.522371 6 7 8 9 10 6 C 0.000000 7 C 2.231290 0.000000 8 C 2.950476 1.370164 0.000000 9 C 3.730696 2.309879 1.480791 0.000000 10 O 3.529538 2.298344 2.298380 1.394108 0.000000 11 C 2.770946 1.480751 2.309928 2.293865 1.394141 12 H 2.121225 3.379076 3.844028 3.800741 3.173048 13 H 3.342189 3.843891 3.378529 2.969594 3.172655 14 H 3.783572 3.668458 2.612980 2.885636 3.930534 15 H 3.252047 4.199534 3.813359 4.765810 5.447019 16 H 3.315609 3.294947 2.766337 4.017069 4.877207 17 H 2.105940 3.813285 4.199460 5.281548 5.447278 18 H 2.152052 2.765222 3.293834 4.635808 4.876155 19 H 1.074024 2.613698 3.668848 4.407723 3.930777 20 H 2.460750 1.065079 2.183098 3.317766 3.284471 21 H 3.642267 2.183079 1.065093 2.219864 3.284425 22 O 4.775493 3.476031 2.438186 1.191737 2.269466 23 O 3.258644 2.438184 3.476091 3.420025 2.269479 11 12 13 14 15 11 C 0.000000 12 H 2.970208 0.000000 13 H 3.800573 2.452054 0.000000 14 H 4.407440 4.216218 2.431589 0.000000 15 H 5.281261 4.466117 3.796319 2.583863 0.000000 16 H 4.636808 4.886628 4.259777 2.500641 1.738945 17 H 4.765782 3.796930 4.467421 4.195914 2.258379 18 H 4.015924 4.259576 4.886355 4.190842 2.881954 19 H 2.886024 2.431534 4.216254 4.838455 4.195184 20 H 2.219893 4.033689 4.771466 4.402947 4.431159 21 H 3.317742 4.771723 4.033335 2.561883 3.695021 22 O 3.420038 4.620570 3.219000 2.975863 5.295686 23 O 1.191738 3.219761 4.620527 5.525542 6.177279 16 17 18 19 20 16 H 0.000000 17 H 2.881385 0.000000 18 H 2.338022 1.738918 0.000000 19 H 4.191445 2.583563 2.500667 0.000000 20 H 3.394652 3.694208 2.306690 2.562484 0.000000 21 H 2.308220 4.431292 3.393871 4.403544 2.650389 22 O 4.610789 6.177675 5.632356 5.525762 4.454130 23 O 5.633292 5.295598 4.609733 2.976226 2.822381 21 22 23 21 H 0.000000 22 O 2.822303 0.000000 23 O 4.454114 4.479941 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.817511 -0.697854 1.433968 2 6 0 -0.817211 0.698288 1.433737 3 6 0 -1.253755 1.360183 0.315560 4 6 0 -2.377947 0.780068 -0.523020 5 6 0 -2.377779 -0.780050 -0.523244 6 6 0 -1.254121 -1.360079 0.316014 7 6 0 0.345393 -0.685098 -1.085631 8 6 0 0.345347 0.685066 -1.085553 9 6 0 1.455908 1.146841 -0.221748 10 8 0 2.002689 -0.000103 0.351914 11 6 0 1.455779 -1.147024 -0.221750 12 1 0 -0.273257 -1.225765 2.192037 13 1 0 -0.272691 1.226289 2.191574 14 1 0 -1.092926 2.419251 0.237941 15 1 0 -3.307950 1.129007 -0.086534 16 1 0 -2.341527 1.169144 -1.531645 17 1 0 -3.308085 -1.129371 -0.087702 18 1 0 -2.340353 -1.168877 -1.531921 19 1 0 -1.093462 -2.419204 0.238751 20 1 0 -0.058974 -1.325201 -1.834729 21 1 0 -0.058637 1.325187 -1.834863 22 8 0 1.868965 2.239866 0.012598 23 8 0 1.868750 -2.240076 0.012624 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2366338 0.8949371 0.6724936 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6769015250 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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. NBasis= 137 RedAO= T EigKep= 2.91D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\new\Files\endo_opt+freq_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000668 0.000050 -0.000437 Ang= -0.09 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+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. Keep R1 ints in memory in canonical form, NReq=46075041. 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) = -605.610368185 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010739 -0.000042207 -0.000016391 2 6 -0.000010581 0.000024862 -0.000016257 3 6 -0.000011504 0.000030936 -0.000004732 4 6 0.000011140 0.000015996 0.000010179 5 6 0.000001729 -0.000015054 0.000003236 6 6 0.000005444 -0.000013045 0.000005009 7 6 -0.000031118 -0.000027288 0.000017839 8 6 0.000005854 0.000011260 -0.000018288 9 6 0.000000022 0.000000905 0.000013657 10 8 0.000002083 0.000001308 -0.000001492 11 6 0.000002001 0.000005885 -0.000000760 12 1 -0.000002909 -0.000013883 0.000002346 13 1 -0.000010508 0.000005042 -0.000006089 14 1 -0.000004700 0.000006713 0.000000107 15 1 0.000009170 0.000014875 0.000000067 16 1 0.000014821 0.000009415 0.000006730 17 1 0.000008481 -0.000007769 0.000004479 18 1 -0.000001559 -0.000005657 0.000002560 19 1 0.000001747 -0.000001040 0.000002134 20 1 0.000012162 0.000001200 -0.000002884 21 1 -0.000005771 -0.000003817 0.000004349 22 8 -0.000002708 -0.000007186 -0.000003981 23 8 -0.000004037 0.000008549 -0.000001818 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042207 RMS 0.000011845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050973 RMS 0.000008078 Search for a saddle point. Step number 39 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 32 34 35 36 37 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05028 0.00114 0.00495 0.01183 0.01284 Eigenvalues --- 0.01577 0.01769 0.01862 0.02121 0.02566 Eigenvalues --- 0.02940 0.03015 0.03577 0.03681 0.04287 Eigenvalues --- 0.04396 0.04865 0.05171 0.05551 0.05676 Eigenvalues --- 0.06783 0.07188 0.07387 0.07606 0.07989 Eigenvalues --- 0.08425 0.08799 0.09516 0.10141 0.11143 Eigenvalues --- 0.11169 0.12382 0.13049 0.14312 0.15461 Eigenvalues --- 0.15812 0.20184 0.22910 0.24610 0.24723 Eigenvalues --- 0.24768 0.26128 0.28376 0.28945 0.30443 Eigenvalues --- 0.32812 0.35517 0.35531 0.35778 0.35807 Eigenvalues --- 0.35811 0.35848 0.36026 0.36036 0.37118 Eigenvalues --- 0.37120 0.39222 0.39944 0.44100 0.44858 Eigenvalues --- 0.49601 1.10352 1.109891000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R15 D67 D69 R1 1 0.57990 0.55779 0.14493 -0.14384 0.14341 D14 D11 D5 D8 D82 1 -0.13206 -0.12351 0.12273 0.12184 -0.12070 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.17742 0.14341 0.00000 -0.05028 2 R2 0.14156 -0.08717 0.00000 0.00114 3 R3 0.00020 0.00179 0.00001 0.00495 4 R4 0.13460 -0.09057 0.00000 0.01183 5 R5 0.00020 0.00078 -0.00001 0.01284 6 R6 -0.03385 -0.00248 0.00000 0.01577 7 R7 -0.66835 0.57990 0.00000 0.01769 8 R8 -0.00095 -0.00033 0.00001 0.01862 9 R9 0.00313 0.01397 0.00000 0.02121 10 R10 0.00056 -0.00105 -0.00001 0.02566 11 R11 -0.00039 0.00076 0.00000 0.02940 12 R12 -0.02445 -0.00302 0.00001 0.03015 13 R13 0.00056 0.00124 0.00000 0.03577 14 R14 -0.00039 -0.00012 0.00000 0.03681 15 R15 -0.54119 0.55779 0.00000 0.04287 16 R16 -0.00095 -0.00046 0.00000 0.04396 17 R17 0.14809 -0.10845 0.00000 0.04865 18 R18 -0.03436 0.00251 0.00000 0.05171 19 R19 -0.00278 -0.00569 0.00000 0.05551 20 R20 -0.03118 0.00644 0.00000 0.05676 21 R21 -0.00278 -0.00585 0.00000 0.06783 22 R22 0.00520 0.00430 0.00000 0.07188 23 R23 0.00040 -0.00216 0.00000 0.07387 24 R24 0.00362 -0.00595 0.00000 0.07606 25 R25 0.00040 -0.00134 0.00000 0.07989 26 A1 0.03411 0.01624 0.00000 0.08425 27 A2 -0.01018 -0.01622 0.00002 0.08799 28 A3 -0.02829 0.00071 0.00000 0.09516 29 A4 0.02713 0.01210 0.00001 0.10141 30 A5 -0.00798 -0.01415 0.00001 0.11143 31 A6 -0.02323 0.00059 -0.00003 0.11169 32 A7 -0.02460 0.03058 0.00000 0.12382 33 A8 -0.03010 -0.04685 0.00000 0.13049 34 A9 0.02555 0.01021 0.00000 0.14312 35 A10 0.00361 -0.05906 0.00000 0.15461 36 A11 0.01937 0.00353 -0.00002 0.15812 37 A12 -0.02476 -0.00449 0.00001 0.20184 38 A13 0.01636 0.02182 0.00001 0.22910 39 A14 0.00498 -0.01603 -0.00001 0.24610 40 A15 -0.01838 0.00631 0.00002 0.24723 41 A16 -0.00290 -0.01191 -0.00001 0.24768 42 A17 0.00138 0.00371 -0.00005 0.26128 43 A18 -0.00199 -0.00668 0.00001 0.28376 44 A19 0.02666 0.01967 0.00001 0.28945 45 A20 -0.00680 -0.00984 -0.00001 0.30443 46 A21 -0.00066 -0.00039 0.00005 0.32812 47 A22 0.00489 -0.00487 0.00000 0.35517 48 A23 -0.02452 0.00078 0.00000 0.35531 49 A24 -0.00046 -0.00726 0.00000 0.35778 50 A25 -0.03919 0.02686 0.00000 0.35807 51 A26 -0.08580 -0.04061 0.00000 0.35811 52 A27 0.03408 0.00733 0.00000 0.35848 53 A28 -0.04137 -0.04651 0.00000 0.36026 54 A29 0.02498 0.01008 0.00000 0.36036 55 A30 0.07855 -0.02335 -0.00001 0.37118 56 A31 0.09124 -0.02200 0.00000 0.37120 57 A32 -0.03860 -0.07646 0.00000 0.39222 58 A33 -0.09620 -0.04749 -0.00002 0.39944 59 A34 -0.01777 0.02031 0.00002 0.44100 60 A35 0.03228 0.01978 -0.00002 0.44858 61 A36 0.00550 0.01997 0.00003 0.49601 62 A37 -0.01342 -0.00636 0.00000 1.10352 63 A38 0.00315 -0.06690 -0.00001 1.10989 64 A39 -0.03011 -0.04628 0.000001000.00000 65 A40 -0.02894 0.01578 0.000001000.00000 66 A41 0.01426 0.01925 0.000001000.00000 67 A42 0.03460 0.01419 0.000001000.00000 68 A43 0.02569 -0.01289 0.000001000.00000 69 A44 -0.02586 0.00810 0.000001000.00000 70 A45 0.00020 0.00491 0.000001000.00000 71 A46 -0.00253 -0.00557 0.000001000.00000 72 A47 0.02081 -0.01046 0.000001000.00000 73 A48 -0.02341 -0.00034 0.000001000.00000 74 A49 0.00261 0.01087 0.000001000.00000 75 D1 0.00404 -0.00296 0.000001000.00000 76 D2 0.02549 0.00341 0.000001000.00000 77 D3 -0.01939 0.00039 0.000001000.00000 78 D4 0.00206 0.00676 0.000001000.00000 79 D5 0.04454 0.12273 0.000001000.00000 80 D6 -0.06590 0.04936 0.000001000.00000 81 D7 -0.01591 -0.00093 0.000001000.00000 82 D8 0.06537 0.12184 0.000001000.00000 83 D9 -0.04507 0.04846 0.000001000.00000 84 D10 0.00492 -0.00183 0.000001000.00000 85 D11 -0.04423 -0.12351 0.000001000.00000 86 D12 -0.02431 -0.03241 0.000001000.00000 87 D13 0.01602 -0.00139 0.000001000.00000 88 D14 -0.06351 -0.13206 0.000001000.00000 89 D15 -0.04359 -0.04096 0.000001000.00000 90 D16 -0.00326 -0.00994 0.000001000.00000 91 D17 0.04589 0.12025 0.000001000.00000 92 D18 0.05502 0.10794 0.000001000.00000 93 D19 0.04593 0.09421 0.000001000.00000 94 D20 0.00819 0.03531 0.000001000.00000 95 D21 0.01731 0.02300 0.000001000.00000 96 D22 0.00823 0.00927 0.000001000.00000 97 D23 -0.01463 -0.00017 0.000001000.00000 98 D24 -0.00550 -0.01247 0.000001000.00000 99 D25 -0.01459 -0.02620 0.000001000.00000 100 D26 -0.01092 0.01040 0.000001000.00000 101 D27 0.02155 0.01947 0.000001000.00000 102 D28 -0.01078 0.01117 0.000001000.00000 103 D29 0.01845 -0.00114 0.000001000.00000 104 D30 0.05093 0.00794 0.000001000.00000 105 D31 0.01860 -0.00037 0.000001000.00000 106 D32 0.00174 0.00789 0.000001000.00000 107 D33 0.03421 0.01696 0.000001000.00000 108 D34 0.00188 0.00866 0.000001000.00000 109 D35 -0.00282 -0.01034 0.000001000.00000 110 D36 0.01500 -0.01085 0.000001000.00000 111 D37 0.00992 -0.02590 0.000001000.00000 112 D38 -0.01704 0.00406 0.000001000.00000 113 D39 0.00078 0.00355 0.000001000.00000 114 D40 -0.00430 -0.01150 0.000001000.00000 115 D41 -0.01365 0.01729 0.000001000.00000 116 D42 0.00417 0.01678 0.000001000.00000 117 D43 -0.00092 0.00173 0.000001000.00000 118 D44 -0.04642 -0.10672 0.000001000.00000 119 D45 0.08652 -0.03598 0.000001000.00000 120 D46 0.01511 0.01312 0.000001000.00000 121 D47 -0.05666 -0.10290 0.000001000.00000 122 D48 0.07628 -0.03216 0.000001000.00000 123 D49 0.00487 0.01694 0.000001000.00000 124 D50 -0.04615 -0.09193 0.000001000.00000 125 D51 0.08678 -0.02119 0.000001000.00000 126 D52 0.01537 0.02791 0.000001000.00000 127 D53 0.03191 -0.01029 0.000001000.00000 128 D54 0.01714 -0.02117 0.000001000.00000 129 D55 0.01355 -0.00743 0.000001000.00000 130 D56 -0.03064 0.00106 0.000001000.00000 131 D57 -0.04541 -0.00982 0.000001000.00000 132 D58 -0.04900 0.00392 0.000001000.00000 133 D59 -0.00136 -0.00162 0.000001000.00000 134 D60 -0.01614 -0.01250 0.000001000.00000 135 D61 -0.01973 0.00124 0.000001000.00000 136 D62 -0.00178 0.00025 0.000001000.00000 137 D63 -0.01475 -0.07117 0.000001000.00000 138 D64 0.04299 0.05836 0.000001000.00000 139 D65 0.01228 0.08682 0.000001000.00000 140 D66 -0.00069 0.01540 0.000001000.00000 141 D67 0.05705 0.14493 0.000001000.00000 142 D68 -0.03827 -0.07242 0.000001000.00000 143 D69 -0.05123 -0.14384 0.000001000.00000 144 D70 0.00651 -0.01431 0.000001000.00000 145 D71 -0.06936 0.01084 0.000001000.00000 146 D72 -0.06793 0.01895 0.000001000.00000 147 D73 0.01025 -0.03753 0.000001000.00000 148 D74 0.01167 -0.02942 0.000001000.00000 149 D75 0.06499 0.10948 0.000001000.00000 150 D76 0.06641 0.11759 0.000001000.00000 151 D77 -0.02825 -0.01626 0.000001000.00000 152 D78 -0.03150 -0.02859 0.000001000.00000 153 D79 -0.00919 0.01264 0.000001000.00000 154 D80 -0.01244 0.00032 0.000001000.00000 155 D81 -0.05814 -0.10837 0.000001000.00000 156 D82 -0.06139 -0.12070 0.000001000.00000 157 D83 0.01725 -0.03917 0.000001000.00000 158 D84 0.01992 -0.02816 0.000001000.00000 159 D85 -0.01719 0.04820 0.000001000.00000 160 D86 -0.01825 0.04105 0.000001000.00000 RFO step: Lambda0=1.760582999D-11 Lambda=-9.91570292D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00031602 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63833 0.00005 0.00000 0.00012 0.00012 2.63845 R2 2.59037 -0.00002 0.00000 -0.00003 -0.00003 2.59034 R3 2.02613 0.00001 0.00000 0.00002 0.00002 2.02614 R4 2.59037 -0.00001 0.00000 -0.00002 -0.00002 2.59035 R5 2.02616 -0.00001 0.00000 -0.00002 -0.00002 2.02614 R6 2.86813 -0.00004 0.00000 -0.00013 -0.00013 2.86800 R7 4.21542 0.00000 0.00000 0.00045 0.00045 4.21587 R8 2.02960 0.00001 0.00000 0.00001 0.00001 2.02962 R9 2.94820 0.00004 0.00000 0.00017 0.00017 2.94836 R10 2.05032 0.00000 0.00000 0.00000 0.00000 2.05031 R11 2.04408 0.00000 0.00000 -0.00001 -0.00001 2.04407 R12 2.86803 0.00000 0.00000 -0.00001 -0.00001 2.86802 R13 2.05032 0.00000 0.00000 -0.00001 -0.00001 2.05031 R14 2.04407 0.00000 0.00000 0.00000 0.00000 2.04407 R15 4.21653 -0.00001 0.00000 -0.00049 -0.00049 4.21604 R16 2.02961 0.00000 0.00000 0.00000 0.00000 2.02961 R17 2.58923 0.00002 0.00000 0.00003 0.00003 2.58926 R18 2.79821 -0.00001 0.00000 0.00003 0.00003 2.79825 R19 2.01271 0.00000 0.00000 0.00001 0.00001 2.01271 R20 2.79829 0.00000 0.00000 -0.00002 -0.00002 2.79827 R21 2.01273 0.00000 0.00000 -0.00002 -0.00002 2.01271 R22 2.63448 0.00000 0.00000 0.00002 0.00002 2.63450 R23 2.25206 -0.00001 0.00000 -0.00001 -0.00001 2.25205 R24 2.63454 0.00000 0.00000 -0.00004 -0.00004 2.63451 R25 2.25206 -0.00001 0.00000 -0.00001 -0.00001 2.25205 A1 2.07492 0.00000 0.00000 -0.00003 -0.00003 2.07489 A2 2.08562 0.00001 0.00000 0.00009 0.00009 2.08571 A3 2.09492 -0.00001 0.00000 -0.00002 -0.00002 2.09489 A4 2.07480 0.00001 0.00000 0.00011 0.00011 2.07491 A5 2.08569 0.00000 0.00000 0.00002 0.00002 2.08571 A6 2.09499 -0.00001 0.00000 -0.00011 -0.00011 2.09488 A7 2.09674 -0.00001 0.00000 0.00006 0.00006 2.09680 A8 1.70917 0.00000 0.00000 -0.00007 -0.00007 1.70910 A9 2.07991 0.00001 0.00000 0.00004 0.00004 2.07996 A10 1.63911 -0.00001 0.00000 -0.00031 -0.00031 1.63880 A11 2.03520 0.00000 0.00000 -0.00001 -0.00001 2.03519 A12 1.71701 0.00001 0.00000 0.00016 0.00016 1.71717 A13 1.96299 0.00001 0.00000 0.00001 0.00001 1.96301 A14 1.86470 -0.00001 0.00000 -0.00002 -0.00002 1.86469 A15 1.93133 -0.00001 0.00000 -0.00017 -0.00017 1.93116 A16 1.89838 0.00001 0.00000 0.00014 0.00014 1.89852 A17 1.93859 0.00001 0.00000 0.00007 0.00007 1.93866 A18 1.86325 0.00000 0.00000 -0.00002 -0.00002 1.86323 A19 1.96295 0.00000 0.00000 0.00006 0.00006 1.96301 A20 1.89844 0.00001 0.00000 0.00007 0.00007 1.89851 A21 1.93864 0.00000 0.00000 0.00000 0.00000 1.93864 A22 1.86481 -0.00001 0.00000 -0.00014 -0.00014 1.86467 A23 1.93122 0.00000 0.00000 -0.00002 -0.00002 1.93119 A24 1.86322 0.00000 0.00000 0.00002 0.00002 1.86324 A25 2.09692 -0.00001 0.00000 -0.00016 -0.00016 2.09675 A26 1.70909 0.00000 0.00000 0.00003 0.00003 1.70911 A27 2.07994 0.00000 0.00000 0.00002 0.00002 2.07996 A28 1.63861 -0.00001 0.00000 0.00019 0.00019 1.63880 A29 2.03515 0.00001 0.00000 0.00007 0.00007 2.03522 A30 1.71721 0.00000 0.00000 -0.00002 -0.00002 1.71719 A31 1.87806 0.00001 0.00000 0.00017 0.00017 1.87823 A32 1.64758 0.00000 0.00000 0.00002 0.00002 1.64759 A33 1.55864 0.00000 0.00000 0.00014 0.00014 1.55878 A34 1.88804 0.00000 0.00000 -0.00006 -0.00006 1.88797 A35 2.21557 0.00000 0.00000 -0.00004 -0.00004 2.21553 A36 2.10313 0.00000 0.00000 -0.00004 -0.00004 2.10309 A37 1.87833 0.00000 0.00000 -0.00010 -0.00010 1.87823 A38 1.64772 0.00000 0.00000 -0.00002 -0.00002 1.64771 A39 1.55888 0.00000 0.00000 -0.00009 -0.00009 1.55880 A40 1.88794 0.00000 0.00000 0.00003 0.00003 1.88797 A41 2.21551 0.00000 0.00000 0.00000 0.00000 2.21552 A42 2.10300 0.00000 0.00000 0.00006 0.00006 2.10306 A43 1.85212 0.00000 0.00000 0.00001 0.00001 1.85214 A44 2.29250 0.00000 0.00000 0.00002 0.00002 2.29252 A45 2.13851 0.00000 0.00000 -0.00003 -0.00003 2.13848 A46 1.93225 0.00000 0.00000 -0.00003 -0.00003 1.93222 A47 1.85209 0.00001 0.00000 0.00005 0.00005 1.85214 A48 2.29256 0.00000 0.00000 -0.00004 -0.00004 2.29252 A49 2.13848 0.00000 0.00000 -0.00001 -0.00001 2.13848 D1 0.00017 0.00000 0.00000 -0.00021 -0.00021 -0.00004 D2 -2.89088 0.00000 0.00000 -0.00029 -0.00029 -2.89117 D3 2.89112 0.00000 0.00000 -0.00005 -0.00005 2.89108 D4 0.00007 0.00000 0.00000 -0.00012 -0.00012 -0.00005 D5 -0.60057 0.00001 0.00000 -0.00003 -0.00003 -0.60060 D6 1.13085 0.00000 0.00000 0.00017 0.00017 1.13102 D7 2.95059 0.00000 0.00000 0.00017 0.00017 2.95076 D8 2.79302 0.00000 0.00000 -0.00021 -0.00021 2.79281 D9 -1.75874 -0.00001 0.00000 -0.00001 -0.00001 -1.75875 D10 0.06100 0.00000 0.00000 -0.00001 -0.00001 0.06099 D11 0.60070 0.00000 0.00000 -0.00014 -0.00014 0.60056 D12 -1.13132 0.00001 0.00000 0.00026 0.00026 -1.13106 D13 -2.95088 0.00000 0.00000 0.00010 0.00010 -2.95077 D14 -2.79280 0.00000 0.00000 -0.00004 -0.00004 -2.79284 D15 1.75836 0.00001 0.00000 0.00036 0.00036 1.75872 D16 -0.06119 0.00000 0.00000 0.00020 0.00020 -0.06099 D17 -0.56573 0.00000 0.00000 0.00079 0.00079 -0.56493 D18 1.51600 0.00001 0.00000 0.00095 0.00095 1.51696 D19 -2.74520 0.00000 0.00000 0.00083 0.00083 -2.74437 D20 1.20599 0.00000 0.00000 0.00053 0.00053 1.20653 D21 -2.99546 0.00000 0.00000 0.00069 0.00069 -2.99477 D22 -0.97348 -0.00001 0.00000 0.00057 0.00057 -0.97291 D23 2.97571 0.00000 0.00000 0.00054 0.00054 2.97625 D24 -1.22575 0.00001 0.00000 0.00070 0.00070 -1.22504 D25 0.79624 0.00000 0.00000 0.00058 0.00058 0.79682 D26 0.98157 -0.00001 0.00000 -0.00004 -0.00004 0.98153 D27 -0.94963 -0.00001 0.00000 -0.00004 -0.00004 -0.94967 D28 -3.05336 -0.00001 0.00000 -0.00009 -0.00009 -3.05345 D29 -1.13326 0.00000 0.00000 -0.00002 -0.00002 -1.13328 D30 -3.06446 0.00000 0.00000 -0.00002 -0.00002 -3.06448 D31 1.11500 0.00000 0.00000 -0.00007 -0.00007 1.11493 D32 3.09679 0.00000 0.00000 0.00003 0.00003 3.09682 D33 1.16559 0.00000 0.00000 0.00002 0.00002 1.16562 D34 -0.93813 0.00000 0.00000 -0.00003 -0.00003 -0.93816 D35 0.00076 0.00000 0.00000 -0.00096 -0.00096 -0.00020 D36 2.06288 0.00000 0.00000 -0.00105 -0.00105 2.06183 D37 -2.17457 0.00000 0.00000 -0.00098 -0.00098 -2.17555 D38 -2.06122 0.00000 0.00000 -0.00103 -0.00103 -2.06225 D39 0.00090 0.00000 0.00000 -0.00112 -0.00112 -0.00022 D40 2.04663 0.00001 0.00000 -0.00105 -0.00105 2.04558 D41 2.17625 -0.00001 0.00000 -0.00113 -0.00113 2.17512 D42 -2.04482 -0.00001 0.00000 -0.00122 -0.00122 -2.04604 D43 0.00091 -0.00001 0.00000 -0.00114 -0.00114 -0.00023 D44 0.56456 0.00000 0.00000 0.00068 0.00068 0.56524 D45 -1.20679 0.00000 0.00000 0.00056 0.00056 -1.20623 D46 -2.97646 0.00000 0.00000 0.00047 0.00047 -2.97599 D47 -1.51728 0.00000 0.00000 0.00065 0.00065 -1.51663 D48 2.99456 0.00000 0.00000 0.00053 0.00053 2.99509 D49 1.22489 0.00000 0.00000 0.00044 0.00044 1.22533 D50 2.74397 0.00000 0.00000 0.00071 0.00071 2.74468 D51 0.97262 0.00000 0.00000 0.00059 0.00059 0.97321 D52 -0.79704 0.00000 0.00000 0.00050 0.00050 -0.79654 D53 -0.98131 0.00000 0.00000 0.00006 0.00006 -0.98125 D54 0.94988 0.00000 0.00000 0.00004 0.00004 0.94992 D55 3.05371 0.00000 0.00000 0.00001 0.00001 3.05372 D56 1.13358 -0.00001 0.00000 -0.00006 -0.00006 1.13352 D57 3.06478 -0.00001 0.00000 -0.00009 -0.00009 3.06469 D58 -1.11458 -0.00001 0.00000 -0.00011 -0.00012 -1.11470 D59 -3.09659 0.00000 0.00000 0.00004 0.00004 -3.09655 D60 -1.16539 0.00000 0.00000 0.00002 0.00002 -1.16538 D61 0.93843 0.00000 0.00000 -0.00001 -0.00001 0.93842 D62 -0.00007 0.00000 0.00000 -0.00009 -0.00009 -0.00016 D63 1.76098 -0.00001 0.00000 -0.00013 -0.00013 1.76085 D64 -1.79594 0.00000 0.00000 0.00012 0.00012 -1.79582 D65 -1.76089 0.00000 0.00000 -0.00015 -0.00015 -1.76104 D66 0.00016 0.00000 0.00000 -0.00019 -0.00019 -0.00003 D67 2.72643 0.00000 0.00000 0.00005 0.00005 2.72648 D68 1.79527 0.00001 0.00000 0.00023 0.00023 1.79549 D69 -2.72686 0.00000 0.00000 0.00018 0.00018 -2.72668 D70 -0.00060 0.00001 0.00000 0.00043 0.00043 -0.00017 D71 -1.83518 0.00000 0.00000 -0.00001 -0.00001 -1.83519 D72 1.29575 0.00000 0.00000 -0.00002 -0.00002 1.29573 D73 0.08736 0.00000 0.00000 0.00017 0.00017 0.08753 D74 -3.06490 0.00000 0.00000 0.00015 0.00015 -3.06475 D75 2.84603 0.00000 0.00000 -0.00017 -0.00017 2.84586 D76 -0.30622 0.00000 0.00000 -0.00019 -0.00019 -0.30641 D77 1.83524 0.00001 0.00000 0.00004 0.00004 1.83528 D78 -1.29558 0.00000 0.00000 -0.00001 -0.00001 -1.29558 D79 -0.08762 0.00000 0.00000 0.00015 0.00015 -0.08747 D80 3.06474 0.00000 0.00000 0.00010 0.00010 3.06485 D81 -2.84562 0.00000 0.00000 -0.00006 -0.00006 -2.84568 D82 0.30675 0.00000 0.00000 -0.00011 -0.00011 0.30664 D83 0.14661 0.00000 0.00000 -0.00005 -0.00005 0.14656 D84 -3.00458 0.00000 0.00000 0.00000 0.00000 -3.00458 D85 -0.14651 0.00000 0.00000 -0.00007 -0.00007 -0.14658 D86 3.00457 0.00000 0.00000 -0.00006 -0.00006 3.00452 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001736 0.001800 YES RMS Displacement 0.000316 0.001200 YES Predicted change in Energy=-4.957017D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3961 1.5657 1.3196 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.3708 1.3 1.5142 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0722 1.071 1.071 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3708 1.3 1.5142 -DE/DX = 0.0 ! ! R5 R(2,13) 1.0722 1.071 1.071 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5177 1.5846 1.5522 -DE/DX = 0.0 ! ! R7 R(3,8) 2.2307 2.5715 1.5504 -DE/DX = 0.0 ! ! R8 R(3,14) 1.074 1.0798 1.0798 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5601 1.5611 1.5611 -DE/DX = 0.0 ! ! R10 R(4,15) 1.085 1.0816 1.0816 -DE/DX = 0.0 ! ! R11 R(4,16) 1.0817 1.0841 1.0841 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5177 1.5846 1.5522 -DE/DX = 0.0 ! ! R13 R(5,17) 1.085 1.0816 1.0816 -DE/DX = 0.0 ! ! R14 R(5,18) 1.0817 1.084 1.084 -DE/DX = 0.0 ! ! R15 R(6,7) 2.2313 2.4135 1.5503 -DE/DX = 0.0 ! ! R16 R(6,19) 1.074 1.0798 1.0798 -DE/DX = 0.0 ! ! R17 R(7,8) 1.3702 1.3 1.535 -DE/DX = 0.0 ! ! R18 R(7,11) 1.4808 1.5514 1.5175 -DE/DX = 0.0 ! ! R19 R(7,20) 1.0651 1.0818 1.0818 -DE/DX = 0.0 ! ! R20 R(8,9) 1.4808 1.5513 1.5175 -DE/DX = 0.0 ! ! R21 R(8,21) 1.0651 1.0818 1.0818 -DE/DX = 0.0 ! ! R22 R(9,10) 1.3941 1.3816 1.3816 -DE/DX = 0.0 ! ! R23 R(9,22) 1.1917 1.1894 1.1894 -DE/DX = 0.0 ! ! R24 R(10,11) 1.3941 1.3816 1.3816 -DE/DX = 0.0 ! ! R25 R(11,23) 1.1917 1.1894 1.1894 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.8842 111.5724 114.7491 -DE/DX = 0.0 ! ! A2 A(2,1,12) 119.4971 124.1674 124.1669 -DE/DX = 0.0 ! ! A3 A(6,1,12) 120.0299 124.2601 121.0838 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.8771 111.5718 114.7476 -DE/DX = 0.0 ! ! A5 A(1,2,13) 119.5011 124.168 124.1684 -DE/DX = 0.0 ! ! A6 A(3,2,13) 120.0341 124.2601 121.0839 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.1345 112.7674 108.0521 -DE/DX = 0.0 ! ! A8 A(2,3,8) 97.9281 110.0531 107.8287 -DE/DX = 0.0 ! ! A9 A(2,3,14) 119.1703 109.3454 112.5205 -DE/DX = 0.0 ! ! A10 A(4,3,8) 93.9141 103.2318 106.7541 -DE/DX = 0.0 ! ! A11 A(4,3,14) 116.6082 110.0728 111.6818 -DE/DX = 0.0 ! ! A12 A(8,3,14) 98.3776 111.2767 109.7644 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.4713 107.6427 109.3043 -DE/DX = 0.0 ! ! A14 A(3,4,15) 106.8397 107.5744 108.9569 -DE/DX = 0.0 ! ! A15 A(3,4,16) 110.6572 112.5889 109.5462 -DE/DX = 0.0 ! ! A16 A(5,4,15) 108.7693 110.4472 110.4472 -DE/DX = 0.0 ! ! A17 A(5,4,16) 111.0731 110.7118 110.7118 -DE/DX = 0.0 ! ! A18 A(15,4,16) 106.7566 107.841 107.841 -DE/DX = 0.0 ! ! A19 A(4,5,6) 112.4686 107.6431 109.3033 -DE/DX = 0.0 ! ! A20 A(4,5,17) 108.7724 110.4445 110.4445 -DE/DX = 0.0 ! ! A21 A(4,5,18) 111.076 110.7121 110.7121 -DE/DX = 0.0 ! ! A22 A(6,5,17) 106.8457 107.5642 108.9486 -DE/DX = 0.0 ! ! A23 A(6,5,18) 110.6505 112.5981 109.5555 -DE/DX = 0.0 ! ! A24 A(17,5,18) 106.7544 107.8435 107.8435 -DE/DX = 0.0 ! ! A25 A(1,6,5) 120.1446 112.7576 108.0429 -DE/DX = 0.0 ! ! A26 A(1,6,7) 97.9234 117.6171 107.8313 -DE/DX = 0.0 ! ! A27 A(1,6,19) 119.1718 109.3441 112.5192 -DE/DX = 0.0 ! ! A28 A(5,6,7) 93.8852 108.9643 106.7616 -DE/DX = 0.0 ! ! A29 A(5,6,19) 116.6055 110.0771 111.6857 -DE/DX = 0.0 ! ! A30 A(7,6,19) 98.3888 96.8787 109.7613 -DE/DX = 0.0 ! ! A31 A(6,7,8) 107.6047 96.8682 109.8436 -DE/DX = 0.0 ! ! A32 A(6,7,11) 94.3992 112.5552 110.3027 -DE/DX = 0.0 ! ! A33 A(6,7,20) 89.3037 118.4891 110.0283 -DE/DX = 0.0 ! ! A34 A(8,7,11) 108.1765 108.8264 104.6242 -DE/DX = 0.0 ! ! A35 A(8,7,20) 126.9429 112.9769 112.9769 -DE/DX = 0.0 ! ! A36 A(11,7,20) 120.5003 106.7285 108.9337 -DE/DX = 0.0 ! ! A37 A(3,8,7) 107.6203 111.2743 109.8382 -DE/DX = 0.0 ! ! A38 A(3,8,9) 94.4077 106.2085 110.3058 -DE/DX = 0.0 ! ! A39 A(3,8,21) 89.3175 110.4758 110.0255 -DE/DX = 0.0 ! ! A40 A(7,8,9) 108.1708 108.8278 104.6256 -DE/DX = 0.0 ! ! A41 A(7,8,21) 126.9396 112.9769 112.9769 -DE/DX = 0.0 ! ! A42 A(9,8,21) 120.4931 106.7323 108.9378 -DE/DX = 0.0 ! ! A43 A(8,9,10) 106.1188 104.755 108.9559 -DE/DX = 0.0 ! ! A44 A(8,9,22) 131.3507 132.9807 128.7821 -DE/DX = 0.0 ! ! A45 A(10,9,22) 122.5277 122.2567 122.2567 -DE/DX = 0.0 ! ! A46 A(9,10,11) 110.71 112.776 112.776 -DE/DX = 0.0 ! ! A47 A(7,11,10) 106.1169 104.7547 108.9555 -DE/DX = 0.0 ! ! A48 A(7,11,23) 131.3543 132.9804 128.7818 -DE/DX = 0.0 ! ! A49 A(10,11,23) 122.526 122.2575 122.2575 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0096 0.0023 0.0024 -DE/DX = 0.0 ! ! D2 D(6,1,2,13) -165.6354 179.8755 179.8755 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) 165.6491 -179.8687 -179.8688 -DE/DX = 0.0 ! ! D4 D(12,1,2,13) 0.0041 0.0045 0.0043 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -34.4102 -58.7181 -57.7943 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 64.7928 69.3935 57.2547 -DE/DX = 0.0 ! ! D7 D(2,1,6,19) 169.0565 178.4753 178.4425 -DE/DX = 0.0 ! ! D8 D(12,1,6,5) 160.0285 121.1528 122.0813 -DE/DX = 0.0 ! ! D9 D(12,1,6,7) -100.7685 -110.7356 -122.8697 -DE/DX = 0.0 ! ! D10 D(12,1,6,19) 3.4953 -1.6537 -1.6819 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 34.4177 58.7072 57.7827 -DE/DX = 0.0 ! ! D12 D(1,2,3,8) -64.8199 -55.9664 -57.2609 -DE/DX = 0.0 ! ! D13 D(1,2,3,14) -169.0728 -178.484 -178.4517 -DE/DX = 0.0 ! ! D14 D(13,2,3,4) -160.0155 -121.1659 -122.0947 -DE/DX = 0.0 ! ! D15 D(13,2,3,8) 100.7469 124.1605 122.8618 -DE/DX = 0.0 ! ! D16 D(13,2,3,14) -3.5061 1.6429 1.6709 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -32.4137 -56.4905 -54.4881 -DE/DX = 0.0 ! ! D18 D(2,3,4,15) 86.8607 62.5394 66.289 -DE/DX = 0.0 ! ! D19 D(2,3,4,16) -157.2883 -178.7852 -175.9553 -DE/DX = 0.0 ! ! D20 D(8,3,4,5) 69.0984 62.24 61.2601 -DE/DX = 0.0 ! ! D21 D(8,3,4,15) -171.6273 -178.7301 -177.9628 -DE/DX = 0.0 ! ! D22 D(8,3,4,16) -55.7762 -60.0547 -60.2071 -DE/DX = 0.0 ! ! D23 D(14,3,4,5) 170.4956 -178.8919 -178.7584 -DE/DX = 0.0 ! ! D24 D(14,3,4,15) -70.2301 -59.862 -57.9813 -DE/DX = 0.0 ! ! D25 D(14,3,4,16) 45.621 58.8135 59.7745 -DE/DX = 0.0 ! ! D26 D(2,3,8,7) 56.2399 55.797 54.3024 -DE/DX = 0.0 ! ! D27 D(2,3,8,9) -54.4099 -62.4873 -60.5142 -DE/DX = 0.0 ! ! D28 D(2,3,8,21) -174.9444 -177.8649 179.2751 -DE/DX = 0.0 ! ! D29 D(4,3,8,7) -64.9308 -64.8023 -61.5953 -DE/DX = 0.0 ! ! D30 D(4,3,8,9) -175.5806 176.9135 -176.4119 -DE/DX = 0.0 ! ! D31 D(4,3,8,21) 63.8849 61.5359 63.3775 -DE/DX = 0.0 ! ! D32 D(14,3,8,7) 177.4332 177.1681 177.1963 -DE/DX = 0.0 ! ! D33 D(14,3,8,9) 66.7834 58.8838 62.3797 -DE/DX = 0.0 ! ! D34 D(14,3,8,21) -53.7511 -56.4938 -57.831 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 0.0438 -0.0187 -0.0195 -DE/DX = 0.0 ! ! D36 D(3,4,5,17) 118.1943 117.144 119.8324 -DE/DX = 0.0 ! ! D37 D(3,4,5,18) -124.5938 -123.4783 -120.7899 -DE/DX = 0.0 ! ! D38 D(15,4,5,6) -118.099 -117.1949 -119.8841 -DE/DX = 0.0 ! ! D39 D(15,4,5,17) 0.0515 -0.0321 -0.0321 -DE/DX = 0.0 ! ! D40 D(15,4,5,18) 117.2635 119.3455 119.3455 -DE/DX = 0.0 ! ! D41 D(16,4,5,6) 124.69 123.4291 120.7399 -DE/DX = 0.0 ! ! D42 D(16,4,5,17) -117.1595 -119.4082 -119.4082 -DE/DX = 0.0 ! ! D43 D(16,4,5,18) 0.0524 -0.0306 -0.0306 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) 32.3468 56.5209 54.5186 -DE/DX = 0.0 ! ! D45 D(4,5,6,7) -69.1442 -75.9875 -61.232 -DE/DX = 0.0 ! ! D46 D(4,5,6,19) -170.5385 178.9168 178.7833 -DE/DX = 0.0 ! ! D47 D(17,5,6,1) -86.9336 -62.5005 -66.2495 -DE/DX = 0.0 ! ! D48 D(17,5,6,7) 171.5754 164.9911 178.0 -DE/DX = 0.0 ! ! D49 D(17,5,6,19) 70.1812 59.8954 58.0153 -DE/DX = 0.0 ! ! D50 D(18,5,6,1) 157.218 178.8221 175.9913 -DE/DX = 0.0 ! ! D51 D(18,5,6,7) 55.7271 46.3137 60.2408 -DE/DX = 0.0 ! ! D52 D(18,5,6,19) -45.6672 -58.7819 -59.7439 -DE/DX = 0.0 ! ! D53 D(1,6,7,8) -56.2252 -61.2501 -54.2941 -DE/DX = 0.0 ! ! D54 D(1,6,7,11) 54.4244 52.4521 60.5222 -DE/DX = 0.0 ! ! D55 D(1,6,7,20) 174.9648 177.9046 -179.2724 -DE/DX = 0.0 ! ! D56 D(5,6,7,8) 64.9492 68.6468 61.598 -DE/DX = 0.0 ! ! D57 D(5,6,7,11) 175.5987 -177.651 176.4143 -DE/DX = 0.0 ! ! D58 D(5,6,7,20) -63.8609 -52.1985 -63.3803 -DE/DX = 0.0 ! ! D59 D(19,6,7,8) -177.4217 -177.3321 -177.1861 -DE/DX = 0.0 ! ! D60 D(19,6,7,11) -66.7722 -63.6299 -62.3698 -DE/DX = 0.0 ! ! D61 D(19,6,7,20) 53.7682 61.8226 57.8356 -DE/DX = 0.0 ! ! D62 D(6,7,8,3) -0.0043 -0.0028 -0.0049 -DE/DX = 0.0 ! ! D63 D(6,7,8,9) 100.8968 116.6924 118.3822 -DE/DX = 0.0 ! ! D64 D(6,7,8,21) -102.8997 -124.9509 -123.2611 -DE/DX = 0.0 ! ! D65 D(11,7,8,3) -100.8918 -116.6984 -118.3904 -DE/DX = 0.0 ! ! D66 D(11,7,8,9) 0.0092 -0.0032 -0.0032 -DE/DX = 0.0 ! ! D67 D(11,7,8,21) 156.2127 118.3535 118.3535 -DE/DX = 0.0 ! ! D68 D(20,7,8,3) 102.8612 124.9507 123.2587 -DE/DX = 0.0 ! ! D69 D(20,7,8,9) -156.2378 -118.3541 -118.3541 -DE/DX = 0.0 ! ! D70 D(20,7,8,21) -0.0343 0.0026 0.0026 -DE/DX = 0.0 ! ! D71 D(6,7,11,10) -105.1481 -107.6064 -119.5458 -DE/DX = 0.0 ! ! D72 D(6,7,11,23) 74.241 71.3859 59.6295 -DE/DX = 0.0 ! ! D73 D(8,7,11,10) 5.0052 -1.4406 -1.4729 -DE/DX = 0.0 ! ! D74 D(8,7,11,23) -175.6058 177.5517 177.7024 -DE/DX = 0.0 ! ! D75 D(20,7,11,10) 163.0656 120.776 119.5924 -DE/DX = 0.0 ! ! D76 D(20,7,11,23) -17.5453 -60.2317 -61.2323 -DE/DX = 0.0 ! ! D77 D(3,8,9,10) 105.1515 121.3354 119.5473 -DE/DX = 0.0 ! ! D78 D(3,8,9,22) -74.2311 -57.6453 -59.6177 -DE/DX = 0.0 ! ! D79 D(7,8,9,10) -5.0205 1.4459 1.4784 -DE/DX = 0.0 ! ! D80 D(7,8,9,22) 175.5969 -177.5349 -177.6866 -DE/DX = 0.0 ! ! D81 D(21,8,9,10) -163.0419 -120.7738 -119.5898 -DE/DX = 0.0 ! ! D82 D(21,8,9,22) 17.5755 60.2454 61.2452 -DE/DX = 0.0 ! ! D83 D(8,9,10,11) 8.4001 -2.4691 -2.5811 -DE/DX = 0.0 ! ! D84 D(22,9,10,11) -172.1496 176.6492 176.6492 -DE/DX = 0.0 ! ! D85 D(9,10,11,7) -8.3945 2.4673 2.5789 -DE/DX = 0.0 ! ! D86 D(9,10,11,23) 172.1495 -176.6609 -176.6609 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.400342 -1.720630 -2.664312 2 6 0 -4.342457 -0.326058 -2.696409 3 6 0 -4.771739 0.328594 -3.821640 4 6 0 -5.934079 -0.222569 -4.627086 5 6 0 -5.998269 -1.780964 -4.591710 6 6 0 -4.884306 -2.388618 -3.759101 7 6 0 -3.284259 -1.811957 -5.203388 8 6 0 -3.227784 -0.443313 -5.234578 9 6 0 -2.083481 -0.009234 -4.400978 10 8 0 -1.574058 -1.165011 -3.810887 11 6 0 -2.178232 -2.300544 -4.348630 12 1 0 -3.864531 -2.253885 -1.903973 13 1 0 -3.762827 0.195409 -1.960403 14 1 0 -4.568809 1.378072 -3.926192 15 1 0 -6.840743 0.174356 -4.182571 16 1 0 -5.900125 0.142288 -5.644808 17 1 0 -6.934057 -2.081532 -4.132197 18 1 0 -5.995400 -2.193189 -5.591750 19 1 0 -4.768915 -3.454963 -3.814956 20 1 0 -3.728342 -2.451047 -5.930538 21 1 0 -3.618680 0.196378 -5.991161 22 8 0 -1.621465 1.070545 -4.198855 23 8 0 -1.806475 -3.404406 -4.096589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396142 0.000000 3 C 2.382575 1.370765 0.000000 4 C 2.906719 2.504293 1.517747 0.000000 5 C 2.504371 2.906997 2.558832 1.560118 0.000000 6 C 1.370763 2.382660 2.720262 2.558748 1.517694 7 C 2.775047 3.100423 2.950218 3.143219 2.782259 8 C 3.100435 2.774625 2.230702 2.782410 3.142957 9 C 3.363440 2.847614 2.770648 3.863125 4.301276 10 O 3.100198 3.099989 3.529325 4.534772 4.534614 11 C 2.847982 3.363376 3.730465 4.301384 3.862867 12 H 1.072180 2.138431 3.342106 3.978017 3.464163 13 H 2.138485 1.072195 2.121284 3.464136 3.978320 14 H 3.350026 2.113684 1.074018 2.217490 3.530691 15 H 3.442621 2.949665 2.105906 1.084981 2.168048 16 H 3.821409 3.367304 2.152186 1.081680 2.194891 17 H 2.950364 3.443772 3.252810 2.168090 1.084984 18 H 3.367108 3.821178 3.315121 2.194922 1.081673 19 H 2.113703 3.350084 3.783565 3.530657 2.217416 20 H 3.413697 3.918202 3.641776 3.395641 2.719198 21 H 3.918398 3.413530 2.460457 2.719796 3.395702 22 O 4.227013 3.407586 3.258376 4.522628 5.238498 23 O 3.408029 4.227048 4.775319 5.238571 4.522371 6 7 8 9 10 6 C 0.000000 7 C 2.231290 0.000000 8 C 2.950476 1.370164 0.000000 9 C 3.730696 2.309879 1.480791 0.000000 10 O 3.529538 2.298344 2.298380 1.394108 0.000000 11 C 2.770946 1.480751 2.309928 2.293865 1.394141 12 H 2.121225 3.379076 3.844028 3.800741 3.173048 13 H 3.342189 3.843891 3.378529 2.969594 3.172655 14 H 3.783572 3.668458 2.612980 2.885636 3.930534 15 H 3.252047 4.199534 3.813359 4.765810 5.447019 16 H 3.315609 3.294947 2.766337 4.017069 4.877207 17 H 2.105940 3.813285 4.199460 5.281548 5.447278 18 H 2.152052 2.765222 3.293834 4.635808 4.876155 19 H 1.074024 2.613698 3.668848 4.407723 3.930777 20 H 2.460750 1.065079 2.183098 3.317766 3.284471 21 H 3.642267 2.183079 1.065093 2.219864 3.284425 22 O 4.775493 3.476031 2.438186 1.191737 2.269466 23 O 3.258644 2.438184 3.476091 3.420025 2.269479 11 12 13 14 15 11 C 0.000000 12 H 2.970208 0.000000 13 H 3.800573 2.452054 0.000000 14 H 4.407440 4.216218 2.431589 0.000000 15 H 5.281261 4.466117 3.796319 2.583863 0.000000 16 H 4.636808 4.886628 4.259777 2.500641 1.738945 17 H 4.765782 3.796930 4.467421 4.195914 2.258379 18 H 4.015924 4.259576 4.886355 4.190842 2.881954 19 H 2.886024 2.431534 4.216254 4.838455 4.195184 20 H 2.219893 4.033689 4.771466 4.402947 4.431159 21 H 3.317742 4.771723 4.033335 2.561883 3.695021 22 O 3.420038 4.620570 3.219000 2.975863 5.295686 23 O 1.191738 3.219761 4.620527 5.525542 6.177279 16 17 18 19 20 16 H 0.000000 17 H 2.881385 0.000000 18 H 2.338022 1.738918 0.000000 19 H 4.191445 2.583563 2.500667 0.000000 20 H 3.394652 3.694208 2.306690 2.562484 0.000000 21 H 2.308220 4.431292 3.393871 4.403544 2.650389 22 O 4.610789 6.177675 5.632356 5.525762 4.454130 23 O 5.633292 5.295598 4.609733 2.976226 2.822381 21 22 23 21 H 0.000000 22 O 2.822303 0.000000 23 O 4.454114 4.479941 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.817511 -0.697854 1.433968 2 6 0 -0.817211 0.698288 1.433737 3 6 0 -1.253755 1.360183 0.315560 4 6 0 -2.377947 0.780068 -0.523020 5 6 0 -2.377779 -0.780050 -0.523244 6 6 0 -1.254121 -1.360079 0.316014 7 6 0 0.345393 -0.685098 -1.085631 8 6 0 0.345347 0.685066 -1.085553 9 6 0 1.455908 1.146841 -0.221748 10 8 0 2.002689 -0.000103 0.351914 11 6 0 1.455779 -1.147024 -0.221750 12 1 0 -0.273257 -1.225765 2.192037 13 1 0 -0.272691 1.226289 2.191574 14 1 0 -1.092926 2.419251 0.237941 15 1 0 -3.307950 1.129007 -0.086534 16 1 0 -2.341527 1.169144 -1.531645 17 1 0 -3.308085 -1.129371 -0.087702 18 1 0 -2.340353 -1.168877 -1.531921 19 1 0 -1.093462 -2.419204 0.238751 20 1 0 -0.058974 -1.325201 -1.834729 21 1 0 -0.058637 1.325187 -1.834863 22 8 0 1.868965 2.239866 0.012598 23 8 0 1.868750 -2.240076 0.012624 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2366338 0.8949371 0.6724936 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.52169 -20.46632 -20.46587 -11.35041 -11.34947 Alpha occ. eigenvalues -- -11.22472 -11.22391 -11.22312 -11.22287 -11.20313 Alpha occ. eigenvalues -- -11.20278 -11.19491 -11.19452 -1.50187 -1.43502 Alpha occ. eigenvalues -- -1.38486 -1.18287 -1.11700 -1.05027 -1.04827 Alpha occ. eigenvalues -- -0.94032 -0.88084 -0.85109 -0.83643 -0.79765 Alpha occ. eigenvalues -- -0.73421 -0.69780 -0.69369 -0.68645 -0.65462 Alpha occ. eigenvalues -- -0.65387 -0.63350 -0.61813 -0.61791 -0.60769 Alpha occ. eigenvalues -- -0.57952 -0.57134 -0.55915 -0.53479 -0.51228 Alpha occ. eigenvalues -- -0.50144 -0.48347 -0.46608 -0.45949 -0.43660 Alpha occ. eigenvalues -- -0.36232 -0.32442 Alpha virt. eigenvalues -- 0.07336 0.09471 0.18752 0.22031 0.23632 Alpha virt. eigenvalues -- 0.26848 0.27711 0.28221 0.31405 0.32336 Alpha virt. eigenvalues -- 0.32821 0.32986 0.36297 0.36591 0.36870 Alpha virt. eigenvalues -- 0.38872 0.41148 0.41332 0.42258 0.45863 Alpha virt. eigenvalues -- 0.47901 0.48368 0.56226 0.57575 0.64966 Alpha virt. eigenvalues -- 0.66601 0.68662 0.70561 0.84614 0.86098 Alpha virt. eigenvalues -- 0.87235 0.92483 0.93680 0.94054 0.96625 Alpha virt. eigenvalues -- 0.96727 0.99867 1.00621 1.02603 1.03194 Alpha virt. eigenvalues -- 1.05229 1.09010 1.09029 1.10977 1.13457 Alpha virt. eigenvalues -- 1.15772 1.16327 1.17332 1.20259 1.23271 Alpha virt. eigenvalues -- 1.27395 1.27413 1.27708 1.29189 1.30509 Alpha virt. eigenvalues -- 1.31568 1.34018 1.35603 1.36655 1.38069 Alpha virt. eigenvalues -- 1.39619 1.41431 1.45457 1.49117 1.52614 Alpha virt. eigenvalues -- 1.59561 1.62066 1.69681 1.73428 1.77573 Alpha virt. eigenvalues -- 1.83151 1.87388 1.91083 1.91429 1.94416 Alpha virt. eigenvalues -- 1.94514 1.99510 2.03817 2.04683 2.09430 Alpha virt. eigenvalues -- 2.14133 2.16332 2.42470 2.46498 2.52186 Alpha virt. eigenvalues -- 2.61840 3.24365 3.57052 3.76554 3.94607 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.308927 0.407257 -0.108449 0.010141 -0.103310 0.439920 2 C 0.407257 5.309038 0.439860 -0.103350 0.010146 -0.108413 3 C -0.108449 0.439860 5.483477 0.267030 -0.062008 -0.041179 4 C 0.010141 -0.103350 0.267030 5.441397 0.231100 -0.062024 5 C -0.103310 0.010146 -0.062008 0.231100 5.441484 0.266997 6 C 0.439920 -0.108413 -0.041179 -0.062024 0.266997 5.483176 7 C -0.016620 -0.030419 -0.020872 -0.005430 -0.031938 0.047466 8 C -0.030395 -0.016664 0.047412 -0.031911 -0.005440 -0.020840 9 C 0.002643 -0.021886 -0.016342 0.000390 -0.000004 0.001842 10 O 0.002770 0.002776 -0.000999 -0.000012 -0.000012 -0.000999 11 C -0.021859 0.002641 0.001844 -0.000004 0.000389 -0.016309 12 H 0.401370 -0.032220 0.002505 0.000025 0.001770 -0.035666 13 H -0.032212 0.401367 -0.035662 0.001770 0.000025 0.002504 14 H 0.003350 -0.037545 0.395516 -0.031451 0.002133 0.000054 15 H 0.000044 -0.001005 -0.051849 0.396791 -0.042584 0.003451 16 H -0.000346 0.003980 -0.045993 0.387070 -0.037071 0.002999 17 H -0.000998 0.000040 0.003451 -0.042571 0.396798 -0.051834 18 H 0.003979 -0.000345 0.002997 -0.037073 0.387061 -0.046022 19 H -0.037538 0.003348 0.000054 0.002134 -0.031463 0.395517 20 H 0.000213 0.000050 0.000754 -0.000225 -0.001201 -0.009056 21 H 0.000050 0.000214 -0.009070 -0.001201 -0.000225 0.000754 22 O 0.000119 -0.001949 -0.001871 0.000014 0.000000 0.000004 23 O -0.001946 0.000119 0.000004 0.000000 0.000014 -0.001873 7 8 9 10 11 12 1 C -0.016620 -0.030395 0.002643 0.002770 -0.021859 0.401370 2 C -0.030419 -0.016664 -0.021886 0.002776 0.002641 -0.032220 3 C -0.020872 0.047412 -0.016342 -0.000999 0.001844 0.002505 4 C -0.005430 -0.031911 0.000390 -0.000012 -0.000004 0.000025 5 C -0.031938 -0.005440 -0.000004 -0.000012 0.000389 0.001770 6 C 0.047466 -0.020840 0.001842 -0.000999 -0.016309 -0.035666 7 C 6.011277 0.177621 -0.071522 -0.106646 0.140810 0.000984 8 C 0.177621 6.011331 0.140791 -0.106662 -0.071511 -0.000164 9 C -0.071522 0.140791 4.384257 0.189941 -0.082747 0.000058 10 O -0.106646 -0.106662 0.189941 8.630483 0.189920 -0.000207 11 C 0.140810 -0.071511 -0.082747 0.189920 4.384191 0.000659 12 H 0.000984 -0.000164 0.000058 -0.000207 0.000659 0.395700 13 H -0.000164 0.000985 0.000661 -0.000208 0.000058 -0.001394 14 H 0.000594 -0.011973 0.001456 0.000036 -0.000045 -0.000031 15 H 0.000032 0.001583 -0.000021 0.000000 0.000002 -0.000005 16 H 0.001096 -0.003341 0.000054 0.000000 0.000000 0.000001 17 H 0.001583 0.000032 0.000002 0.000000 -0.000021 -0.000041 18 H -0.003361 0.001098 0.000000 0.000000 0.000055 -0.000021 19 H -0.011950 0.000593 -0.000045 0.000036 0.001455 -0.001859 20 H 0.388044 -0.024389 0.002092 0.001387 -0.022227 -0.000006 21 H -0.024389 0.388044 -0.022232 0.001387 0.002091 0.000000 22 O 0.003746 -0.083324 0.576618 -0.045230 -0.001264 0.000000 23 O -0.083328 0.003747 -0.001265 -0.045229 0.576636 0.000295 13 14 15 16 17 18 1 C -0.032212 0.003350 0.000044 -0.000346 -0.000998 0.003979 2 C 0.401367 -0.037545 -0.001005 0.003980 0.000040 -0.000345 3 C -0.035662 0.395516 -0.051849 -0.045993 0.003451 0.002997 4 C 0.001770 -0.031451 0.396791 0.387070 -0.042571 -0.037073 5 C 0.000025 0.002133 -0.042584 -0.037071 0.396798 0.387061 6 C 0.002504 0.000054 0.003451 0.002999 -0.051834 -0.046022 7 C -0.000164 0.000594 0.000032 0.001096 0.001583 -0.003361 8 C 0.000985 -0.011973 0.001583 -0.003341 0.000032 0.001098 9 C 0.000661 0.001456 -0.000021 0.000054 0.000002 0.000000 10 O -0.000208 0.000036 0.000000 0.000000 0.000000 0.000000 11 C 0.000058 -0.000045 0.000002 0.000000 -0.000021 0.000055 12 H -0.001394 -0.000031 -0.000005 0.000001 -0.000041 -0.000021 13 H 0.395668 -0.001859 -0.000041 -0.000021 -0.000005 0.000001 14 H -0.001859 0.412488 -0.001019 -0.000994 -0.000017 -0.000045 15 H -0.000041 -0.001019 0.473370 -0.026081 -0.005575 0.002065 16 H -0.000021 -0.000994 -0.026081 0.495878 0.002061 -0.004338 17 H -0.000005 -0.000017 -0.005575 0.002061 0.473359 -0.026091 18 H 0.000001 -0.000045 0.002065 -0.004338 -0.026091 0.495945 19 H -0.000031 0.000001 -0.000017 -0.000045 -0.001021 -0.000991 20 H 0.000000 -0.000008 0.000008 -0.000145 0.000019 0.002418 21 H -0.000006 -0.000103 0.000019 0.002411 0.000008 -0.000145 22 O 0.000296 0.002108 0.000000 0.000001 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 19 20 21 22 23 1 C -0.037538 0.000213 0.000050 0.000119 -0.001946 2 C 0.003348 0.000050 0.000214 -0.001949 0.000119 3 C 0.000054 0.000754 -0.009070 -0.001871 0.000004 4 C 0.002134 -0.000225 -0.001201 0.000014 0.000000 5 C -0.031463 -0.001201 -0.000225 0.000000 0.000014 6 C 0.395517 -0.009056 0.000754 0.000004 -0.001873 7 C -0.011950 0.388044 -0.024389 0.003746 -0.083328 8 C 0.000593 -0.024389 0.388044 -0.083324 0.003747 9 C -0.000045 0.002092 -0.022232 0.576618 -0.001265 10 O 0.000036 0.001387 0.001387 -0.045230 -0.045229 11 C 0.001455 -0.022227 0.002091 -0.001264 0.576636 12 H -0.001859 -0.000006 0.000000 0.000000 0.000295 13 H -0.000031 0.000000 -0.000006 0.000296 0.000000 14 H 0.000001 -0.000008 -0.000103 0.002108 0.000000 15 H -0.000017 0.000008 0.000019 0.000000 0.000000 16 H -0.000045 -0.000145 0.002411 0.000001 0.000000 17 H -0.001021 0.000019 0.000008 0.000000 0.000000 18 H -0.000991 0.002418 -0.000145 0.000000 0.000001 19 H 0.412486 -0.000102 -0.000007 0.000000 0.002105 20 H -0.000102 0.374428 -0.000081 -0.000002 -0.000966 21 H -0.000007 -0.000081 0.374434 -0.000965 -0.000002 22 O 0.000000 -0.000002 -0.000965 8.142066 -0.000001 23 O 0.002105 -0.000966 -0.000002 -0.000001 8.142072 Mulliken charges: 1 1 C -0.227110 2 C -0.227041 3 C -0.250610 4 C -0.422609 5 C -0.422661 6 C -0.250468 7 C -0.366613 8 C -0.366621 9 C 0.915261 10 O -0.712533 11 C 0.915237 12 H 0.268248 13 H 0.268270 14 H 0.267352 15 H 0.250833 16 H 0.222825 17 H 0.250820 18 H 0.222816 19 H 0.267342 20 H 0.288996 21 H 0.289017 22 O -0.590367 23 O -0.590384 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.041139 2 C 0.041228 3 C 0.016742 4 C 0.051048 5 C 0.050975 6 C 0.016874 7 C -0.077617 8 C -0.077604 9 C 0.915261 10 O -0.712533 11 C 0.915237 22 O -0.590367 23 O -0.590384 Electronic spatial extent (au): = 1863.6388 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.3206 Y= 0.0007 Z= -2.2655 Tot= 6.7144 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.1141 YY= -85.0875 ZZ= -71.4835 XY= 0.0021 XZ= -0.4986 YZ= -0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5524 YY= -4.5258 ZZ= 9.0782 XY= 0.0021 XZ= -0.4986 YZ= -0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.1326 YYY= 0.0041 ZZZ= 0.4073 XYY= -31.8102 XXY= -0.0040 XXZ= -12.6563 XZZ= 9.4480 YZZ= 0.0015 YYZ= -2.8864 XYZ= 0.0019 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1229.7646 YYYY= -860.8776 ZZZZ= -368.3787 XXXY= 0.0018 XXXZ= -4.7117 YYYX= 0.0187 YYYZ= -0.0069 ZZZX= 24.6999 ZZZY= -0.0073 XXYY= -394.5702 XXZZ= -276.8480 YYZZ= -179.7771 XXYZ= -0.0003 YYXZ= 2.3099 ZZXY= 0.0017 N-N= 8.246769015250D+02 E-N=-3.066505356712D+03 KE= 6.044487400034D+02 1|1| IMPERIAL COLLEGE-CHWS-288|FTS|RHF|3-21G|C10H10O3|WD812|09-Nov-201 4|0||# opt=qst2 freq hf/3-21g geom=connectivity||Endo_opt+freq||0,1|C, -4.4003421108,-1.7206298481,-2.6643120171|C,-4.3424569105,-0.326057906 2,-2.6964088525|C,-4.771739177,0.3285943872,-3.8216398229|C,-5.9340786 23,-0.2225685535,-4.6270858724|C,-5.9982693068,-1.7809641565,-4.591709 8688|C,-4.8843058146,-2.3886184095,-3.7591006491|C,-3.2842589881,-1.81 19572046,-5.2033878599|C,-3.2277841264,-0.4433128106,-5.2345775235|C,- 2.0834810401,-0.0092341185,-4.4009776579|O,-1.5740584654,-1.1650105576 ,-3.8108867202|C,-2.1782316652,-2.3005435659,-4.3486303925|H,-3.864531 2097,-2.2538849562,-1.9039725236|H,-3.7628271519,0.1954090911,-1.96040 31045|H,-4.5688091865,1.378072147,-3.9261918094|H,-6.840743134,0.17435 57861,-4.182570812|H,-5.9001248754,0.1422875023,-5.6448078583|H,-6.934 0568077,-2.0815318375,-4.1321972882|H,-5.9954004868,-2.1931893284,-5.5 91749531|H,-4.7689147009,-3.4549633815,-3.8149559365|H,-3.7283423955,- 2.4510468642,-5.9305380369|H,-3.6186796187,0.196377961,-5.9911609963|O ,-1.6214646842,1.0705452608,-4.1988550935|O,-1.8064754908,-3.404405686 6,-4.0965894432||Version=EM64W-G09RevD.01|State=1-A|HF=-605.6103682|RM SD=4.403e-009|RMSF=1.185e-005|Dipole=-2.5004978,0.0841779,-0.8477211|Q uadrupole=-3.3946152,-3.3593989,6.7540141,-0.001427,-0.1845337,0.23816 03|PG=C01 [X(C10H10O3)]||@ TOM, TOM, THE BURGLAR'S SON STOLE A MACHINE AND AWAY HE RUN THE JOB WAS NEAT, BUT TOM GOT BEAT BY THE TIME HE GOT HOME IT WAS OBSOLETE. Job cpu time: 0 days 0 hours 3 minutes 23.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 09 21:31:31 2014. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=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=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\new\Files\endo_opt+freq_QST2.chk" ------------- Endo_opt+freq ------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-4.4003421108,-1.7206298481,-2.6643120171 C,0,-4.3424569105,-0.3260579062,-2.6964088525 C,0,-4.771739177,0.3285943872,-3.8216398229 C,0,-5.934078623,-0.2225685535,-4.6270858724 C,0,-5.9982693068,-1.7809641565,-4.5917098688 C,0,-4.8843058146,-2.3886184095,-3.7591006491 C,0,-3.2842589881,-1.8119572046,-5.2033878599 C,0,-3.2277841264,-0.4433128106,-5.2345775235 C,0,-2.0834810401,-0.0092341185,-4.4009776579 O,0,-1.5740584654,-1.1650105576,-3.8108867202 C,0,-2.1782316652,-2.3005435659,-4.3486303925 H,0,-3.8645312097,-2.2538849562,-1.9039725236 H,0,-3.7628271519,0.1954090911,-1.9604031045 H,0,-4.5688091865,1.378072147,-3.9261918094 H,0,-6.840743134,0.1743557861,-4.182570812 H,0,-5.9001248754,0.1422875023,-5.6448078583 H,0,-6.9340568077,-2.0815318375,-4.1321972882 H,0,-5.9954004868,-2.1931893284,-5.591749531 H,0,-4.7689147009,-3.4549633815,-3.8149559365 H,0,-3.7283423955,-2.4510468642,-5.9305380369 H,0,-3.6186796187,0.196377961,-5.9911609963 O,0,-1.6214646842,1.0705452608,-4.1988550935 O,0,-1.8064754908,-3.4044056866,-4.0965894432 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3961 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3708 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.0722 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3708 calculate D2E/DX2 analytically ! ! R5 R(2,13) 1.0722 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5177 calculate D2E/DX2 analytically ! ! R7 R(3,8) 2.2307 calculate D2E/DX2 analytically ! ! R8 R(3,14) 1.074 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5601 calculate D2E/DX2 analytically ! ! R10 R(4,15) 1.085 calculate D2E/DX2 analytically ! ! R11 R(4,16) 1.0817 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5177 calculate D2E/DX2 analytically ! ! R13 R(5,17) 1.085 calculate D2E/DX2 analytically ! ! R14 R(5,18) 1.0817 calculate D2E/DX2 analytically ! ! R15 R(6,7) 2.2313 calculate D2E/DX2 analytically ! ! R16 R(6,19) 1.074 calculate D2E/DX2 analytically ! ! R17 R(7,8) 1.3702 calculate D2E/DX2 analytically ! ! R18 R(7,11) 1.4808 calculate D2E/DX2 analytically ! ! R19 R(7,20) 1.0651 calculate D2E/DX2 analytically ! ! R20 R(8,9) 1.4808 calculate D2E/DX2 analytically ! ! R21 R(8,21) 1.0651 calculate D2E/DX2 analytically ! ! R22 R(9,10) 1.3941 calculate D2E/DX2 analytically ! ! R23 R(9,22) 1.1917 calculate D2E/DX2 analytically ! ! R24 R(10,11) 1.3941 calculate D2E/DX2 analytically ! ! R25 R(11,23) 1.1917 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.8842 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 119.4971 calculate D2E/DX2 analytically ! ! A3 A(6,1,12) 120.0299 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.8771 calculate D2E/DX2 analytically ! ! A5 A(1,2,13) 119.5011 calculate D2E/DX2 analytically ! ! A6 A(3,2,13) 120.0341 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.1345 calculate D2E/DX2 analytically ! ! A8 A(2,3,8) 97.9281 calculate D2E/DX2 analytically ! ! A9 A(2,3,14) 119.1703 calculate D2E/DX2 analytically ! ! A10 A(4,3,8) 93.9141 calculate D2E/DX2 analytically ! ! A11 A(4,3,14) 116.6082 calculate D2E/DX2 analytically ! ! A12 A(8,3,14) 98.3776 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.4713 calculate D2E/DX2 analytically ! ! A14 A(3,4,15) 106.8397 calculate D2E/DX2 analytically ! ! A15 A(3,4,16) 110.6572 calculate D2E/DX2 analytically ! ! A16 A(5,4,15) 108.7693 calculate D2E/DX2 analytically ! ! A17 A(5,4,16) 111.0731 calculate D2E/DX2 analytically ! ! A18 A(15,4,16) 106.7566 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 112.4686 calculate D2E/DX2 analytically ! ! A20 A(4,5,17) 108.7724 calculate D2E/DX2 analytically ! ! A21 A(4,5,18) 111.076 calculate D2E/DX2 analytically ! ! A22 A(6,5,17) 106.8457 calculate D2E/DX2 analytically ! ! A23 A(6,5,18) 110.6505 calculate D2E/DX2 analytically ! ! A24 A(17,5,18) 106.7544 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 120.1446 calculate D2E/DX2 analytically ! ! A26 A(1,6,7) 97.9234 calculate D2E/DX2 analytically ! ! A27 A(1,6,19) 119.1718 calculate D2E/DX2 analytically ! ! A28 A(5,6,7) 93.8852 calculate D2E/DX2 analytically ! ! A29 A(5,6,19) 116.6055 calculate D2E/DX2 analytically ! ! A30 A(7,6,19) 98.3888 calculate D2E/DX2 analytically ! ! A31 A(6,7,8) 107.6047 calculate D2E/DX2 analytically ! ! A32 A(6,7,11) 94.3992 calculate D2E/DX2 analytically ! ! A33 A(6,7,20) 89.3037 calculate D2E/DX2 analytically ! ! A34 A(8,7,11) 108.1765 calculate D2E/DX2 analytically ! ! A35 A(8,7,20) 126.9429 calculate D2E/DX2 analytically ! ! A36 A(11,7,20) 120.5003 calculate D2E/DX2 analytically ! ! A37 A(3,8,7) 107.6203 calculate D2E/DX2 analytically ! ! A38 A(3,8,9) 94.4077 calculate D2E/DX2 analytically ! ! A39 A(3,8,21) 89.3175 calculate D2E/DX2 analytically ! ! A40 A(7,8,9) 108.1708 calculate D2E/DX2 analytically ! ! A41 A(7,8,21) 126.9396 calculate D2E/DX2 analytically ! ! A42 A(9,8,21) 120.4931 calculate D2E/DX2 analytically ! ! A43 A(8,9,10) 106.1188 calculate D2E/DX2 analytically ! ! A44 A(8,9,22) 131.3507 calculate D2E/DX2 analytically ! ! A45 A(10,9,22) 122.5277 calculate D2E/DX2 analytically ! ! A46 A(9,10,11) 110.71 calculate D2E/DX2 analytically ! ! A47 A(7,11,10) 106.1169 calculate D2E/DX2 analytically ! ! A48 A(7,11,23) 131.3543 calculate D2E/DX2 analytically ! ! A49 A(10,11,23) 122.526 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0096 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,13) -165.6354 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) 165.6491 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,13) 0.0041 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -34.4102 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,7) 64.7928 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,19) 169.0565 calculate D2E/DX2 analytically ! ! D8 D(12,1,6,5) 160.0285 calculate D2E/DX2 analytically ! ! D9 D(12,1,6,7) -100.7685 calculate D2E/DX2 analytically ! ! D10 D(12,1,6,19) 3.4953 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 34.4177 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,8) -64.8199 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,14) -169.0728 calculate D2E/DX2 analytically ! ! D14 D(13,2,3,4) -160.0155 calculate D2E/DX2 analytically ! ! D15 D(13,2,3,8) 100.7469 calculate D2E/DX2 analytically ! ! D16 D(13,2,3,14) -3.5061 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) -32.4137 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,15) 86.8607 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,16) -157.2883 calculate D2E/DX2 analytically ! ! D20 D(8,3,4,5) 69.0984 calculate D2E/DX2 analytically ! ! D21 D(8,3,4,15) -171.6273 calculate D2E/DX2 analytically ! ! D22 D(8,3,4,16) -55.7762 calculate D2E/DX2 analytically ! ! D23 D(14,3,4,5) 170.4956 calculate D2E/DX2 analytically ! ! D24 D(14,3,4,15) -70.2301 calculate D2E/DX2 analytically ! ! D25 D(14,3,4,16) 45.621 calculate D2E/DX2 analytically ! ! D26 D(2,3,8,7) 56.2399 calculate D2E/DX2 analytically ! ! D27 D(2,3,8,9) -54.4099 calculate D2E/DX2 analytically ! ! D28 D(2,3,8,21) -174.9444 calculate D2E/DX2 analytically ! ! D29 D(4,3,8,7) -64.9308 calculate D2E/DX2 analytically ! ! D30 D(4,3,8,9) -175.5806 calculate D2E/DX2 analytically ! ! D31 D(4,3,8,21) 63.8849 calculate D2E/DX2 analytically ! ! D32 D(14,3,8,7) 177.4332 calculate D2E/DX2 analytically ! ! D33 D(14,3,8,9) 66.7834 calculate D2E/DX2 analytically ! ! D34 D(14,3,8,21) -53.7511 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) 0.0438 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,17) 118.1943 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,18) -124.5938 calculate D2E/DX2 analytically ! ! D38 D(15,4,5,6) -118.099 calculate D2E/DX2 analytically ! ! D39 D(15,4,5,17) 0.0515 calculate D2E/DX2 analytically ! ! D40 D(15,4,5,18) 117.2635 calculate D2E/DX2 analytically ! ! D41 D(16,4,5,6) 124.69 calculate D2E/DX2 analytically ! ! D42 D(16,4,5,17) -117.1595 calculate D2E/DX2 analytically ! ! D43 D(16,4,5,18) 0.0524 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,1) 32.3468 calculate D2E/DX2 analytically ! ! D45 D(4,5,6,7) -69.1442 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,19) -170.5385 calculate D2E/DX2 analytically ! ! D47 D(17,5,6,1) -86.9336 calculate D2E/DX2 analytically ! ! D48 D(17,5,6,7) 171.5754 calculate D2E/DX2 analytically ! ! D49 D(17,5,6,19) 70.1812 calculate D2E/DX2 analytically ! ! D50 D(18,5,6,1) 157.218 calculate D2E/DX2 analytically ! ! D51 D(18,5,6,7) 55.7271 calculate D2E/DX2 analytically ! ! D52 D(18,5,6,19) -45.6672 calculate D2E/DX2 analytically ! ! D53 D(1,6,7,8) -56.2252 calculate D2E/DX2 analytically ! ! D54 D(1,6,7,11) 54.4244 calculate D2E/DX2 analytically ! ! D55 D(1,6,7,20) 174.9648 calculate D2E/DX2 analytically ! ! D56 D(5,6,7,8) 64.9492 calculate D2E/DX2 analytically ! ! D57 D(5,6,7,11) 175.5987 calculate D2E/DX2 analytically ! ! D58 D(5,6,7,20) -63.8609 calculate D2E/DX2 analytically ! ! D59 D(19,6,7,8) -177.4217 calculate D2E/DX2 analytically ! ! D60 D(19,6,7,11) -66.7722 calculate D2E/DX2 analytically ! ! D61 D(19,6,7,20) 53.7682 calculate D2E/DX2 analytically ! ! D62 D(6,7,8,3) -0.0043 calculate D2E/DX2 analytically ! ! D63 D(6,7,8,9) 100.8968 calculate D2E/DX2 analytically ! ! D64 D(6,7,8,21) -102.8997 calculate D2E/DX2 analytically ! ! D65 D(11,7,8,3) -100.8918 calculate D2E/DX2 analytically ! ! D66 D(11,7,8,9) 0.0092 calculate D2E/DX2 analytically ! ! D67 D(11,7,8,21) 156.2127 calculate D2E/DX2 analytically ! ! D68 D(20,7,8,3) 102.8612 calculate D2E/DX2 analytically ! ! D69 D(20,7,8,9) -156.2378 calculate D2E/DX2 analytically ! ! D70 D(20,7,8,21) -0.0343 calculate D2E/DX2 analytically ! ! D71 D(6,7,11,10) -105.1481 calculate D2E/DX2 analytically ! ! D72 D(6,7,11,23) 74.241 calculate D2E/DX2 analytically ! ! D73 D(8,7,11,10) 5.0052 calculate D2E/DX2 analytically ! ! D74 D(8,7,11,23) -175.6058 calculate D2E/DX2 analytically ! ! D75 D(20,7,11,10) 163.0656 calculate D2E/DX2 analytically ! ! D76 D(20,7,11,23) -17.5453 calculate D2E/DX2 analytically ! ! D77 D(3,8,9,10) 105.1515 calculate D2E/DX2 analytically ! ! D78 D(3,8,9,22) -74.2311 calculate D2E/DX2 analytically ! ! D79 D(7,8,9,10) -5.0205 calculate D2E/DX2 analytically ! ! D80 D(7,8,9,22) 175.5969 calculate D2E/DX2 analytically ! ! D81 D(21,8,9,10) -163.0419 calculate D2E/DX2 analytically ! ! D82 D(21,8,9,22) 17.5755 calculate D2E/DX2 analytically ! ! D83 D(8,9,10,11) 8.4001 calculate D2E/DX2 analytically ! ! D84 D(22,9,10,11) -172.1496 calculate D2E/DX2 analytically ! ! D85 D(9,10,11,7) -8.3945 calculate D2E/DX2 analytically ! ! D86 D(9,10,11,23) 172.1495 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.400342 -1.720630 -2.664312 2 6 0 -4.342457 -0.326058 -2.696409 3 6 0 -4.771739 0.328594 -3.821640 4 6 0 -5.934079 -0.222569 -4.627086 5 6 0 -5.998269 -1.780964 -4.591710 6 6 0 -4.884306 -2.388618 -3.759101 7 6 0 -3.284259 -1.811957 -5.203388 8 6 0 -3.227784 -0.443313 -5.234578 9 6 0 -2.083481 -0.009234 -4.400978 10 8 0 -1.574058 -1.165011 -3.810887 11 6 0 -2.178232 -2.300544 -4.348630 12 1 0 -3.864531 -2.253885 -1.903973 13 1 0 -3.762827 0.195409 -1.960403 14 1 0 -4.568809 1.378072 -3.926192 15 1 0 -6.840743 0.174356 -4.182571 16 1 0 -5.900125 0.142288 -5.644808 17 1 0 -6.934057 -2.081532 -4.132197 18 1 0 -5.995400 -2.193189 -5.591750 19 1 0 -4.768915 -3.454963 -3.814956 20 1 0 -3.728342 -2.451047 -5.930538 21 1 0 -3.618680 0.196378 -5.991161 22 8 0 -1.621465 1.070545 -4.198855 23 8 0 -1.806475 -3.404406 -4.096589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396142 0.000000 3 C 2.382575 1.370765 0.000000 4 C 2.906719 2.504293 1.517747 0.000000 5 C 2.504371 2.906997 2.558832 1.560118 0.000000 6 C 1.370763 2.382660 2.720262 2.558748 1.517694 7 C 2.775047 3.100423 2.950218 3.143219 2.782259 8 C 3.100435 2.774625 2.230702 2.782410 3.142957 9 C 3.363440 2.847614 2.770648 3.863125 4.301276 10 O 3.100198 3.099989 3.529325 4.534772 4.534614 11 C 2.847982 3.363376 3.730465 4.301384 3.862867 12 H 1.072180 2.138431 3.342106 3.978017 3.464163 13 H 2.138485 1.072195 2.121284 3.464136 3.978320 14 H 3.350026 2.113684 1.074018 2.217490 3.530691 15 H 3.442621 2.949665 2.105906 1.084981 2.168048 16 H 3.821409 3.367304 2.152186 1.081680 2.194891 17 H 2.950364 3.443772 3.252810 2.168090 1.084984 18 H 3.367108 3.821178 3.315121 2.194922 1.081673 19 H 2.113703 3.350084 3.783565 3.530657 2.217416 20 H 3.413697 3.918202 3.641776 3.395641 2.719198 21 H 3.918398 3.413530 2.460457 2.719796 3.395702 22 O 4.227013 3.407586 3.258376 4.522628 5.238498 23 O 3.408029 4.227048 4.775319 5.238571 4.522371 6 7 8 9 10 6 C 0.000000 7 C 2.231290 0.000000 8 C 2.950476 1.370164 0.000000 9 C 3.730696 2.309879 1.480791 0.000000 10 O 3.529538 2.298344 2.298380 1.394108 0.000000 11 C 2.770946 1.480751 2.309928 2.293865 1.394141 12 H 2.121225 3.379076 3.844028 3.800741 3.173048 13 H 3.342189 3.843891 3.378529 2.969594 3.172655 14 H 3.783572 3.668458 2.612980 2.885636 3.930534 15 H 3.252047 4.199534 3.813359 4.765810 5.447019 16 H 3.315609 3.294947 2.766337 4.017069 4.877207 17 H 2.105940 3.813285 4.199460 5.281548 5.447278 18 H 2.152052 2.765222 3.293834 4.635808 4.876155 19 H 1.074024 2.613698 3.668848 4.407723 3.930777 20 H 2.460750 1.065079 2.183098 3.317766 3.284471 21 H 3.642267 2.183079 1.065093 2.219864 3.284425 22 O 4.775493 3.476031 2.438186 1.191737 2.269466 23 O 3.258644 2.438184 3.476091 3.420025 2.269479 11 12 13 14 15 11 C 0.000000 12 H 2.970208 0.000000 13 H 3.800573 2.452054 0.000000 14 H 4.407440 4.216218 2.431589 0.000000 15 H 5.281261 4.466117 3.796319 2.583863 0.000000 16 H 4.636808 4.886628 4.259777 2.500641 1.738945 17 H 4.765782 3.796930 4.467421 4.195914 2.258379 18 H 4.015924 4.259576 4.886355 4.190842 2.881954 19 H 2.886024 2.431534 4.216254 4.838455 4.195184 20 H 2.219893 4.033689 4.771466 4.402947 4.431159 21 H 3.317742 4.771723 4.033335 2.561883 3.695021 22 O 3.420038 4.620570 3.219000 2.975863 5.295686 23 O 1.191738 3.219761 4.620527 5.525542 6.177279 16 17 18 19 20 16 H 0.000000 17 H 2.881385 0.000000 18 H 2.338022 1.738918 0.000000 19 H 4.191445 2.583563 2.500667 0.000000 20 H 3.394652 3.694208 2.306690 2.562484 0.000000 21 H 2.308220 4.431292 3.393871 4.403544 2.650389 22 O 4.610789 6.177675 5.632356 5.525762 4.454130 23 O 5.633292 5.295598 4.609733 2.976226 2.822381 21 22 23 21 H 0.000000 22 O 2.822303 0.000000 23 O 4.454114 4.479941 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.817511 -0.697854 1.433968 2 6 0 -0.817211 0.698288 1.433737 3 6 0 -1.253755 1.360183 0.315560 4 6 0 -2.377947 0.780068 -0.523020 5 6 0 -2.377779 -0.780050 -0.523244 6 6 0 -1.254121 -1.360079 0.316014 7 6 0 0.345393 -0.685098 -1.085631 8 6 0 0.345347 0.685066 -1.085553 9 6 0 1.455908 1.146841 -0.221748 10 8 0 2.002689 -0.000103 0.351914 11 6 0 1.455779 -1.147024 -0.221750 12 1 0 -0.273257 -1.225765 2.192037 13 1 0 -0.272691 1.226289 2.191574 14 1 0 -1.092926 2.419251 0.237941 15 1 0 -3.307950 1.129007 -0.086534 16 1 0 -2.341527 1.169144 -1.531645 17 1 0 -3.308085 -1.129371 -0.087702 18 1 0 -2.340353 -1.168877 -1.531921 19 1 0 -1.093462 -2.419204 0.238751 20 1 0 -0.058974 -1.325201 -1.834729 21 1 0 -0.058637 1.325187 -1.834863 22 8 0 1.868965 2.239866 0.012598 23 8 0 1.868750 -2.240076 0.012624 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2366338 0.8949371 0.6724936 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6769015250 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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. NBasis= 137 RedAO= T EigKep= 2.91D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\new\Files\endo_opt+freq_QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=46075041. 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) = -605.610368185 A.U. after 1 cycles NFock= 1 Conv=0.11D-08 -V/T= 2.0019 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=45999723. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 1.41D-13 3.33D-08 XBig12= 4.44D+01 3.52D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.41D-13 3.33D-08 XBig12= 4.18D+00 3.62D-01. 3 vectors produced by pass 2 Test12= 1.41D-13 3.33D-08 XBig12= 3.83D-01 1.82D-01. 3 vectors produced by pass 3 Test12= 1.41D-13 3.33D-08 XBig12= 1.95D-02 5.77D-02. 3 vectors produced by pass 4 Test12= 1.41D-13 3.33D-08 XBig12= 2.93D-03 1.86D-02. 3 vectors produced by pass 5 Test12= 1.41D-13 3.33D-08 XBig12= 4.74D-04 7.99D-03. 3 vectors produced by pass 6 Test12= 1.41D-13 3.33D-08 XBig12= 7.37D-05 3.57D-03. 3 vectors produced by pass 7 Test12= 1.41D-13 3.33D-08 XBig12= 4.87D-06 7.08D-04. 3 vectors produced by pass 8 Test12= 1.41D-13 3.33D-08 XBig12= 8.88D-07 3.12D-04. 3 vectors produced by pass 9 Test12= 1.41D-13 3.33D-08 XBig12= 7.36D-08 4.54D-05. 3 vectors produced by pass 10 Test12= 1.41D-13 3.33D-08 XBig12= 2.23D-09 1.10D-05. 3 vectors produced by pass 11 Test12= 1.41D-13 3.33D-08 XBig12= 9.69D-11 2.28D-06. 2 vectors produced by pass 12 Test12= 1.41D-13 3.33D-08 XBig12= 1.02D-11 4.50D-07. 1 vectors produced by pass 13 Test12= 1.41D-13 3.33D-08 XBig12= 4.16D-13 9.89D-08. 1 vectors produced by pass 14 Test12= 1.41D-13 3.33D-08 XBig12= 2.45D-14 3.61D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 40 with 3 vectors. 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 24 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 9453 ScalPx= 1.54D+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=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. Will reuse 3 saved solutions. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.19D-01 9.21D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.78D-02 4.12D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 2.98D-04 2.75D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 3.59D-06 2.21D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 3.10D-08 2.39D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 2.22D-10 2.51D-06. 61 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.40D-12 1.70D-07. 14 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 6.40D-15 9.31D-09. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 471 with 72 vectors. Isotropic polarizability for W= 0.000000 94.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.52169 -20.46632 -20.46587 -11.35041 -11.34947 Alpha occ. eigenvalues -- -11.22472 -11.22391 -11.22312 -11.22287 -11.20313 Alpha occ. eigenvalues -- -11.20278 -11.19491 -11.19452 -1.50187 -1.43502 Alpha occ. eigenvalues -- -1.38486 -1.18287 -1.11700 -1.05027 -1.04827 Alpha occ. eigenvalues -- -0.94032 -0.88084 -0.85109 -0.83643 -0.79765 Alpha occ. eigenvalues -- -0.73421 -0.69780 -0.69369 -0.68645 -0.65462 Alpha occ. eigenvalues -- -0.65387 -0.63350 -0.61813 -0.61791 -0.60769 Alpha occ. eigenvalues -- -0.57952 -0.57134 -0.55915 -0.53479 -0.51228 Alpha occ. eigenvalues -- -0.50144 -0.48347 -0.46608 -0.45949 -0.43660 Alpha occ. eigenvalues -- -0.36232 -0.32442 Alpha virt. eigenvalues -- 0.07336 0.09471 0.18752 0.22031 0.23632 Alpha virt. eigenvalues -- 0.26848 0.27711 0.28221 0.31405 0.32336 Alpha virt. eigenvalues -- 0.32821 0.32986 0.36297 0.36591 0.36870 Alpha virt. eigenvalues -- 0.38872 0.41148 0.41332 0.42258 0.45863 Alpha virt. eigenvalues -- 0.47901 0.48368 0.56226 0.57575 0.64966 Alpha virt. eigenvalues -- 0.66601 0.68662 0.70561 0.84614 0.86098 Alpha virt. eigenvalues -- 0.87235 0.92483 0.93680 0.94054 0.96625 Alpha virt. eigenvalues -- 0.96727 0.99867 1.00621 1.02603 1.03194 Alpha virt. eigenvalues -- 1.05229 1.09010 1.09029 1.10977 1.13457 Alpha virt. eigenvalues -- 1.15772 1.16327 1.17332 1.20259 1.23271 Alpha virt. eigenvalues -- 1.27395 1.27413 1.27708 1.29189 1.30509 Alpha virt. eigenvalues -- 1.31568 1.34018 1.35603 1.36655 1.38069 Alpha virt. eigenvalues -- 1.39619 1.41431 1.45457 1.49117 1.52614 Alpha virt. eigenvalues -- 1.59561 1.62066 1.69681 1.73428 1.77573 Alpha virt. eigenvalues -- 1.83151 1.87388 1.91083 1.91429 1.94416 Alpha virt. eigenvalues -- 1.94514 1.99510 2.03817 2.04683 2.09430 Alpha virt. eigenvalues -- 2.14133 2.16332 2.42470 2.46498 2.52186 Alpha virt. eigenvalues -- 2.61840 3.24365 3.57052 3.76554 3.94607 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.308927 0.407257 -0.108449 0.010141 -0.103310 0.439920 2 C 0.407257 5.309038 0.439860 -0.103350 0.010146 -0.108413 3 C -0.108449 0.439860 5.483477 0.267030 -0.062008 -0.041179 4 C 0.010141 -0.103350 0.267030 5.441397 0.231100 -0.062024 5 C -0.103310 0.010146 -0.062008 0.231100 5.441484 0.266997 6 C 0.439920 -0.108413 -0.041179 -0.062024 0.266997 5.483176 7 C -0.016620 -0.030419 -0.020872 -0.005430 -0.031938 0.047466 8 C -0.030395 -0.016664 0.047412 -0.031911 -0.005440 -0.020840 9 C 0.002643 -0.021886 -0.016342 0.000390 -0.000004 0.001842 10 O 0.002770 0.002776 -0.000999 -0.000012 -0.000012 -0.000999 11 C -0.021859 0.002641 0.001844 -0.000004 0.000389 -0.016309 12 H 0.401370 -0.032220 0.002505 0.000025 0.001770 -0.035666 13 H -0.032212 0.401367 -0.035662 0.001770 0.000025 0.002504 14 H 0.003350 -0.037545 0.395516 -0.031451 0.002133 0.000054 15 H 0.000044 -0.001005 -0.051849 0.396791 -0.042584 0.003451 16 H -0.000346 0.003980 -0.045993 0.387070 -0.037071 0.002999 17 H -0.000998 0.000040 0.003451 -0.042571 0.396798 -0.051834 18 H 0.003979 -0.000345 0.002997 -0.037073 0.387061 -0.046022 19 H -0.037538 0.003348 0.000054 0.002134 -0.031463 0.395517 20 H 0.000213 0.000050 0.000754 -0.000225 -0.001201 -0.009056 21 H 0.000050 0.000214 -0.009070 -0.001201 -0.000225 0.000754 22 O 0.000119 -0.001949 -0.001871 0.000014 0.000000 0.000004 23 O -0.001946 0.000119 0.000004 0.000000 0.000014 -0.001873 7 8 9 10 11 12 1 C -0.016620 -0.030395 0.002643 0.002770 -0.021859 0.401370 2 C -0.030419 -0.016664 -0.021886 0.002776 0.002641 -0.032220 3 C -0.020872 0.047412 -0.016342 -0.000999 0.001844 0.002505 4 C -0.005430 -0.031911 0.000390 -0.000012 -0.000004 0.000025 5 C -0.031938 -0.005440 -0.000004 -0.000012 0.000389 0.001770 6 C 0.047466 -0.020840 0.001842 -0.000999 -0.016309 -0.035666 7 C 6.011277 0.177621 -0.071522 -0.106646 0.140810 0.000984 8 C 0.177621 6.011331 0.140791 -0.106662 -0.071511 -0.000164 9 C -0.071522 0.140791 4.384257 0.189941 -0.082747 0.000058 10 O -0.106646 -0.106662 0.189941 8.630483 0.189920 -0.000207 11 C 0.140810 -0.071511 -0.082747 0.189920 4.384191 0.000659 12 H 0.000984 -0.000164 0.000058 -0.000207 0.000659 0.395700 13 H -0.000164 0.000985 0.000661 -0.000208 0.000058 -0.001394 14 H 0.000594 -0.011973 0.001456 0.000036 -0.000045 -0.000031 15 H 0.000032 0.001583 -0.000021 0.000000 0.000002 -0.000005 16 H 0.001096 -0.003341 0.000054 0.000000 0.000000 0.000001 17 H 0.001583 0.000032 0.000002 0.000000 -0.000021 -0.000041 18 H -0.003361 0.001098 0.000000 0.000000 0.000055 -0.000021 19 H -0.011950 0.000593 -0.000045 0.000036 0.001455 -0.001859 20 H 0.388044 -0.024389 0.002092 0.001387 -0.022227 -0.000006 21 H -0.024389 0.388044 -0.022232 0.001387 0.002091 0.000000 22 O 0.003746 -0.083324 0.576618 -0.045230 -0.001264 0.000000 23 O -0.083328 0.003747 -0.001265 -0.045229 0.576636 0.000295 13 14 15 16 17 18 1 C -0.032212 0.003350 0.000044 -0.000346 -0.000998 0.003979 2 C 0.401367 -0.037545 -0.001005 0.003980 0.000040 -0.000345 3 C -0.035662 0.395516 -0.051849 -0.045993 0.003451 0.002997 4 C 0.001770 -0.031451 0.396791 0.387070 -0.042571 -0.037073 5 C 0.000025 0.002133 -0.042584 -0.037071 0.396798 0.387061 6 C 0.002504 0.000054 0.003451 0.002999 -0.051834 -0.046022 7 C -0.000164 0.000594 0.000032 0.001096 0.001583 -0.003361 8 C 0.000985 -0.011973 0.001583 -0.003341 0.000032 0.001098 9 C 0.000661 0.001456 -0.000021 0.000054 0.000002 0.000000 10 O -0.000208 0.000036 0.000000 0.000000 0.000000 0.000000 11 C 0.000058 -0.000045 0.000002 0.000000 -0.000021 0.000055 12 H -0.001394 -0.000031 -0.000005 0.000001 -0.000041 -0.000021 13 H 0.395668 -0.001859 -0.000041 -0.000021 -0.000005 0.000001 14 H -0.001859 0.412488 -0.001019 -0.000994 -0.000017 -0.000045 15 H -0.000041 -0.001019 0.473370 -0.026081 -0.005575 0.002065 16 H -0.000021 -0.000994 -0.026081 0.495878 0.002061 -0.004338 17 H -0.000005 -0.000017 -0.005575 0.002061 0.473359 -0.026091 18 H 0.000001 -0.000045 0.002065 -0.004338 -0.026091 0.495945 19 H -0.000031 0.000001 -0.000017 -0.000045 -0.001021 -0.000991 20 H 0.000000 -0.000008 0.000008 -0.000145 0.000019 0.002418 21 H -0.000006 -0.000103 0.000019 0.002411 0.000008 -0.000145 22 O 0.000296 0.002108 0.000000 0.000001 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 19 20 21 22 23 1 C -0.037538 0.000213 0.000050 0.000119 -0.001946 2 C 0.003348 0.000050 0.000214 -0.001949 0.000119 3 C 0.000054 0.000754 -0.009070 -0.001871 0.000004 4 C 0.002134 -0.000225 -0.001201 0.000014 0.000000 5 C -0.031463 -0.001201 -0.000225 0.000000 0.000014 6 C 0.395517 -0.009056 0.000754 0.000004 -0.001873 7 C -0.011950 0.388044 -0.024389 0.003746 -0.083328 8 C 0.000593 -0.024389 0.388044 -0.083324 0.003747 9 C -0.000045 0.002092 -0.022232 0.576618 -0.001265 10 O 0.000036 0.001387 0.001387 -0.045230 -0.045229 11 C 0.001455 -0.022227 0.002091 -0.001264 0.576636 12 H -0.001859 -0.000006 0.000000 0.000000 0.000295 13 H -0.000031 0.000000 -0.000006 0.000296 0.000000 14 H 0.000001 -0.000008 -0.000103 0.002108 0.000000 15 H -0.000017 0.000008 0.000019 0.000000 0.000000 16 H -0.000045 -0.000145 0.002411 0.000001 0.000000 17 H -0.001021 0.000019 0.000008 0.000000 0.000000 18 H -0.000991 0.002418 -0.000145 0.000000 0.000001 19 H 0.412486 -0.000102 -0.000007 0.000000 0.002105 20 H -0.000102 0.374428 -0.000081 -0.000002 -0.000966 21 H -0.000007 -0.000081 0.374434 -0.000965 -0.000002 22 O 0.000000 -0.000002 -0.000965 8.142066 -0.000001 23 O 0.002105 -0.000966 -0.000002 -0.000001 8.142073 Mulliken charges: 1 1 C -0.227110 2 C -0.227041 3 C -0.250610 4 C -0.422609 5 C -0.422661 6 C -0.250468 7 C -0.366613 8 C -0.366621 9 C 0.915261 10 O -0.712533 11 C 0.915237 12 H 0.268248 13 H 0.268270 14 H 0.267352 15 H 0.250833 16 H 0.222825 17 H 0.250820 18 H 0.222816 19 H 0.267342 20 H 0.288996 21 H 0.289017 22 O -0.590367 23 O -0.590384 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.041138 2 C 0.041228 3 C 0.016742 4 C 0.051048 5 C 0.050975 6 C 0.016874 7 C -0.077617 8 C -0.077604 9 C 0.915261 10 O -0.712533 11 C 0.915237 22 O -0.590367 23 O -0.590384 APT charges: 1 1 C -0.135118 2 C -0.135062 3 C -0.004911 4 C 0.079846 5 C 0.079777 6 C -0.004601 7 C -0.115814 8 C -0.115202 9 C 1.195124 10 O -0.864717 11 C 1.195295 12 H 0.078224 13 H 0.078262 14 H 0.038547 15 H -0.002772 16 H -0.005785 17 H -0.002762 18 H -0.005778 19 H 0.038488 20 H 0.073799 21 H 0.073764 22 O -0.769266 23 O -0.769339 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.056895 2 C -0.056799 3 C 0.033637 4 C 0.071289 5 C 0.071237 6 C 0.033887 7 C -0.042015 8 C -0.041438 9 C 1.195124 10 O -0.864717 11 C 1.195295 22 O -0.769266 23 O -0.769339 Electronic spatial extent (au): = 1863.6388 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.3206 Y= 0.0007 Z= -2.2655 Tot= 6.7144 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.1141 YY= -85.0875 ZZ= -71.4835 XY= 0.0021 XZ= -0.4986 YZ= -0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5524 YY= -4.5258 ZZ= 9.0782 XY= 0.0021 XZ= -0.4986 YZ= -0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.1326 YYY= 0.0041 ZZZ= 0.4073 XYY= -31.8102 XXY= -0.0040 XXZ= -12.6563 XZZ= 9.4480 YZZ= 0.0015 YYZ= -2.8864 XYZ= 0.0019 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1229.7646 YYYY= -860.8776 ZZZZ= -368.3787 XXXY= 0.0018 XXXZ= -4.7117 YYYX= 0.0187 YYYZ= -0.0069 ZZZX= 24.6999 ZZZY= -0.0073 XXYY= -394.5702 XXZZ= -276.8480 YYZZ= -179.7771 XXYZ= -0.0003 YYXZ= 2.3099 ZZXY= 0.0017 N-N= 8.246769015250D+02 E-N=-3.066505356879D+03 KE= 6.044487401658D+02 Exact polarizability: 93.875 0.000 108.790 0.027 0.003 82.189 Approx polarizability: 81.090 0.000 119.000 -0.671 0.005 88.447 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -643.5063 -2.0854 -1.0085 -0.0006 -0.0003 0.0005 Low frequencies --- 2.2697 64.9325 142.0259 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 19.7054359 27.4720765 8.8851549 Diagonal vibrational hyperpolarizability: -242.5163757 0.1175258 9.3897073 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -643.5063 64.9324 142.0259 Red. masses -- 7.6033 4.1855 7.2201 Frc consts -- 1.8551 0.0104 0.0858 IR Inten -- 36.5278 2.2387 0.6306 Raman Activ -- 83.6994 0.7499 2.3547 Depolar (P) -- 0.5921 0.7500 0.7500 Depolar (U) -- 0.7438 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.09 -0.04 -0.06 -0.15 -0.05 -0.07 0.09 0.04 2 6 -0.01 0.09 -0.05 0.06 -0.15 0.05 0.07 0.09 -0.04 3 6 -0.25 0.10 0.27 0.08 -0.03 0.12 0.12 0.06 -0.07 4 6 0.01 0.00 0.01 0.00 0.11 0.13 0.02 0.13 0.03 5 6 0.01 0.00 0.01 0.00 0.11 -0.13 -0.02 0.13 -0.03 6 6 -0.25 -0.10 0.27 -0.08 -0.03 -0.12 -0.12 0.06 0.07 7 6 0.26 0.11 -0.25 0.02 -0.06 0.03 0.02 -0.17 0.04 8 6 0.26 -0.11 -0.25 -0.02 -0.06 -0.03 -0.02 -0.17 -0.04 9 6 0.02 -0.01 0.00 -0.02 0.02 -0.09 -0.11 -0.08 0.03 10 8 0.01 0.00 0.03 0.00 0.07 0.00 0.00 -0.03 0.00 11 6 0.02 0.01 0.00 0.02 0.02 0.09 0.12 -0.08 -0.03 12 1 0.21 0.00 -0.14 -0.11 -0.26 -0.09 -0.15 0.08 0.09 13 1 0.21 0.00 -0.14 0.11 -0.26 0.09 0.15 0.08 -0.09 14 1 -0.11 0.06 0.11 0.16 -0.04 0.19 0.26 0.04 -0.15 15 1 -0.07 -0.03 -0.14 0.05 0.04 0.28 0.07 0.14 0.14 16 1 0.12 0.01 0.01 -0.09 0.28 0.19 -0.08 0.16 0.03 17 1 -0.07 0.03 -0.14 -0.04 0.04 -0.28 -0.07 0.14 -0.14 18 1 0.12 -0.01 0.01 0.09 0.28 -0.19 0.08 0.16 -0.03 19 1 -0.11 -0.06 0.11 -0.16 -0.04 -0.19 -0.26 0.04 0.15 20 1 -0.21 -0.04 0.15 0.07 -0.11 0.04 0.02 -0.23 0.09 21 1 -0.21 0.04 0.15 -0.07 -0.11 -0.04 -0.02 -0.23 -0.08 22 8 -0.02 0.00 0.00 -0.03 0.05 -0.18 -0.32 -0.02 0.15 23 8 -0.02 0.00 0.00 0.03 0.05 0.18 0.32 -0.02 -0.15 4 5 6 A A A Frequencies -- 152.4981 191.7003 200.4348 Red. masses -- 6.9917 14.8753 2.2416 Frc consts -- 0.0958 0.3221 0.0531 IR Inten -- 6.0871 1.0183 0.8972 Raman Activ -- 0.7455 0.2309 0.6879 Depolar (P) -- 0.2359 0.3734 0.7500 Depolar (U) -- 0.3817 0.5438 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 0.00 -0.10 0.08 0.00 -0.02 -0.01 -0.08 -0.01 2 6 0.25 0.00 -0.10 0.08 0.00 -0.02 0.01 -0.08 0.01 3 6 0.14 -0.01 -0.06 0.03 0.00 0.00 0.09 -0.05 -0.01 4 6 0.05 0.00 0.07 0.01 0.00 0.03 0.13 0.02 -0.13 5 6 0.05 0.00 0.07 0.01 0.00 0.03 -0.13 0.02 0.13 6 6 0.14 0.01 -0.06 0.03 0.00 0.00 -0.09 -0.05 0.01 7 6 0.03 0.00 -0.16 0.00 0.00 -0.04 0.00 0.01 -0.01 8 6 0.03 0.00 -0.16 0.00 0.00 -0.04 0.00 0.01 0.01 9 6 -0.11 0.01 0.01 -0.09 -0.01 0.05 0.00 0.03 0.00 10 8 -0.17 0.00 0.06 -0.55 0.00 0.55 0.00 0.04 0.00 11 6 -0.11 -0.01 0.01 -0.09 0.01 0.05 0.00 0.03 0.00 12 1 0.35 0.00 -0.17 0.10 0.01 -0.04 0.01 -0.10 -0.03 13 1 0.35 0.00 -0.17 0.10 -0.01 -0.04 -0.01 -0.10 0.03 14 1 0.16 -0.01 -0.09 0.00 0.01 0.00 0.12 -0.05 0.03 15 1 0.10 0.00 0.17 0.02 0.00 0.06 0.11 0.25 -0.37 16 1 -0.06 0.00 0.06 -0.02 0.00 0.03 0.39 -0.14 -0.18 17 1 0.10 0.00 0.17 0.02 0.00 0.06 -0.11 0.25 0.37 18 1 -0.06 0.00 0.06 -0.02 0.00 0.03 -0.39 -0.15 0.18 19 1 0.16 0.01 -0.09 0.00 -0.01 0.00 -0.12 -0.05 -0.03 20 1 0.06 -0.01 -0.17 0.08 0.01 -0.10 -0.01 0.02 -0.01 21 1 0.06 0.01 -0.17 0.08 -0.01 -0.10 0.01 0.02 0.01 22 8 -0.23 0.02 0.16 0.24 -0.07 -0.28 -0.02 0.04 -0.01 23 8 -0.23 -0.02 0.16 0.24 0.07 -0.28 0.02 0.04 0.01 7 8 9 A A A Frequencies -- 260.6831 262.9732 405.2138 Red. masses -- 3.6181 3.9812 3.3762 Frc consts -- 0.1449 0.1622 0.3266 IR Inten -- 1.0021 4.2626 0.7862 Raman Activ -- 1.6018 4.9918 12.0038 Depolar (P) -- 0.7499 0.6498 0.4775 Depolar (U) -- 0.8571 0.7877 0.6464 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.01 0.08 -0.06 0.00 0.15 0.18 0.00 -0.08 2 6 0.11 -0.01 -0.08 -0.06 0.00 0.15 0.18 0.00 -0.08 3 6 0.19 -0.09 -0.16 0.09 0.00 0.10 -0.10 0.02 0.05 4 6 0.00 -0.08 0.06 0.23 0.00 -0.09 0.03 -0.01 -0.11 5 6 0.00 -0.08 -0.06 0.23 0.00 -0.09 0.03 0.01 -0.11 6 6 -0.19 -0.09 0.16 0.08 0.00 0.10 -0.10 -0.02 0.05 7 6 0.03 0.07 -0.05 -0.04 0.01 -0.03 -0.09 0.01 0.16 8 6 -0.03 0.07 0.05 -0.04 -0.01 -0.02 -0.09 -0.01 0.16 9 6 0.04 0.05 0.03 -0.06 0.00 -0.04 -0.03 0.00 0.05 10 8 0.00 0.04 0.00 -0.06 0.00 -0.02 0.05 0.00 0.02 11 6 -0.04 0.05 -0.03 -0.06 0.00 -0.04 -0.03 0.00 0.05 12 1 -0.20 -0.01 0.15 -0.18 0.00 0.24 0.34 -0.01 -0.21 13 1 0.21 -0.01 -0.15 -0.18 0.00 0.24 0.34 0.01 -0.21 14 1 0.21 -0.10 -0.24 0.11 0.00 0.12 -0.17 0.03 0.09 15 1 0.11 -0.11 0.33 0.15 -0.01 -0.26 -0.06 0.01 -0.30 16 1 -0.26 -0.01 0.07 0.39 0.00 -0.08 0.22 -0.01 -0.10 17 1 -0.11 -0.11 -0.32 0.14 0.01 -0.26 -0.06 -0.01 -0.30 18 1 0.25 -0.01 -0.07 0.40 0.00 -0.08 0.22 0.01 -0.10 19 1 -0.22 -0.10 0.23 0.10 0.00 0.12 -0.17 -0.03 0.09 20 1 -0.03 0.08 -0.02 -0.08 0.00 0.01 -0.11 0.00 0.18 21 1 0.03 0.08 0.02 -0.08 0.01 0.01 -0.11 0.00 0.18 22 8 0.06 0.04 0.03 -0.10 0.02 -0.07 -0.03 0.02 -0.05 23 8 -0.06 0.04 -0.03 -0.10 -0.02 -0.07 -0.03 -0.02 -0.05 10 11 12 A A A Frequencies -- 438.4164 492.1591 594.3276 Red. masses -- 9.3398 6.0674 5.4983 Frc consts -- 1.0577 0.8659 1.1443 IR Inten -- 13.0778 1.9503 1.4403 Raman Activ -- 1.2374 9.6675 2.2539 Depolar (P) -- 0.7460 0.7500 0.7500 Depolar (U) -- 0.8545 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 -0.02 -0.07 -0.01 0.00 -0.06 0.18 -0.18 2 6 -0.06 0.00 -0.02 0.07 -0.01 0.00 0.06 0.18 0.18 3 6 0.04 0.00 -0.07 0.00 -0.01 0.05 0.11 0.06 0.12 4 6 -0.05 0.00 0.06 0.03 -0.07 0.02 0.16 -0.20 0.10 5 6 -0.05 0.00 0.06 -0.03 -0.07 -0.02 -0.16 -0.20 -0.10 6 6 0.04 0.00 -0.07 0.00 -0.01 -0.05 -0.11 0.06 -0.12 7 6 0.18 0.03 0.09 -0.22 -0.04 0.30 -0.05 0.06 -0.05 8 6 0.18 -0.03 0.09 0.22 -0.04 -0.30 0.05 0.06 0.05 9 6 0.08 0.02 0.09 0.12 0.07 -0.16 0.02 -0.05 0.03 10 8 0.21 0.00 0.24 0.00 0.06 0.00 0.00 -0.06 0.00 11 6 0.08 -0.02 0.09 -0.12 0.07 0.16 -0.02 -0.05 -0.03 12 1 -0.09 0.01 0.01 -0.15 -0.06 0.02 0.00 0.04 -0.31 13 1 -0.09 -0.01 0.01 0.15 -0.06 -0.02 0.00 0.04 0.31 14 1 0.12 -0.02 -0.12 0.00 -0.02 0.00 -0.08 0.08 -0.07 15 1 0.02 0.00 0.21 0.03 -0.07 0.01 0.18 -0.13 0.08 16 1 -0.20 0.00 0.06 0.05 -0.06 0.03 0.20 -0.15 0.13 17 1 0.02 0.00 0.21 -0.03 -0.07 -0.01 -0.18 -0.13 -0.08 18 1 -0.20 0.00 0.06 -0.05 -0.06 -0.03 -0.20 -0.15 -0.13 19 1 0.12 0.02 -0.12 0.00 -0.02 0.00 0.08 0.08 0.07 20 1 0.27 -0.01 0.07 -0.19 -0.20 0.41 -0.09 0.16 -0.11 21 1 0.27 0.01 0.07 0.19 -0.20 -0.41 0.09 0.16 0.11 22 8 -0.25 0.22 -0.25 0.03 0.04 0.14 -0.08 0.00 -0.06 23 8 -0.25 -0.22 -0.25 -0.03 0.04 -0.14 0.08 0.00 0.06 13 14 15 A A A Frequencies -- 618.4371 636.1894 649.5943 Red. masses -- 2.7266 5.6511 4.4133 Frc consts -- 0.6144 1.3476 1.0972 IR Inten -- 0.1335 0.0796 5.3502 Raman Activ -- 3.7681 13.8156 2.0714 Depolar (P) -- 0.7500 0.2678 0.7500 Depolar (U) -- 0.8571 0.4225 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.02 -0.10 -0.12 -0.03 -0.20 -0.12 0.06 -0.02 2 6 -0.20 0.02 0.10 -0.12 0.03 -0.20 0.12 0.06 0.02 3 6 0.10 -0.03 -0.06 0.03 0.29 -0.02 -0.01 0.04 0.08 4 6 0.04 0.01 0.02 0.16 0.06 0.12 0.04 -0.05 0.02 5 6 -0.04 0.01 -0.02 0.16 -0.06 0.12 -0.04 -0.05 -0.02 6 6 -0.10 -0.03 0.06 0.03 -0.29 -0.02 0.01 0.04 -0.08 7 6 0.05 -0.04 0.03 -0.06 0.02 0.06 0.19 -0.12 -0.01 8 6 -0.05 -0.04 -0.03 -0.06 -0.02 0.06 -0.19 -0.12 0.01 9 6 -0.02 0.03 -0.04 -0.04 -0.05 0.04 -0.15 0.09 -0.04 10 8 0.00 0.04 0.00 0.03 0.00 -0.01 0.00 0.10 0.00 11 6 0.02 0.03 0.04 -0.04 0.05 0.04 0.15 0.09 0.04 12 1 0.48 0.07 -0.27 -0.04 0.20 -0.09 -0.25 -0.02 0.02 13 1 -0.48 0.07 0.27 -0.04 -0.20 -0.09 0.25 -0.02 -0.02 14 1 0.03 -0.02 -0.02 0.17 0.27 -0.05 -0.02 0.03 -0.03 15 1 0.13 0.02 0.21 0.15 -0.11 0.22 -0.02 -0.02 -0.14 16 1 -0.14 0.05 0.02 -0.09 -0.02 0.08 0.19 -0.07 0.02 17 1 -0.13 0.02 -0.21 0.15 0.11 0.22 0.02 -0.02 0.14 18 1 0.14 0.05 -0.02 -0.09 0.02 0.08 -0.19 -0.07 -0.02 19 1 -0.03 -0.02 0.02 0.17 -0.27 -0.05 0.02 0.03 0.03 20 1 0.05 -0.14 0.11 -0.14 -0.01 0.14 0.38 -0.28 0.03 21 1 -0.05 -0.14 -0.11 -0.14 0.01 0.14 -0.38 -0.28 -0.03 22 8 0.04 -0.01 0.04 0.00 -0.07 -0.01 0.13 -0.04 0.08 23 8 -0.04 -0.01 -0.04 0.00 0.07 -0.01 -0.13 -0.04 -0.08 16 17 18 A A A Frequencies -- 684.5906 799.7534 816.0301 Red. masses -- 10.3716 8.4724 3.2293 Frc consts -- 2.8639 3.1928 1.2670 IR Inten -- 2.7262 15.1046 59.4169 Raman Activ -- 11.0765 0.5320 2.4655 Depolar (P) -- 0.1367 0.7500 0.3548 Depolar (U) -- 0.2405 0.8571 0.5237 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.06 -0.01 -0.03 0.02 0.04 0.01 -0.01 2 6 -0.02 0.00 -0.06 0.01 -0.03 -0.02 0.04 -0.01 -0.01 3 6 -0.02 0.11 0.01 0.02 0.00 -0.02 -0.01 0.00 0.00 4 6 0.04 0.02 0.03 0.00 0.00 -0.02 0.02 -0.03 0.01 5 6 0.04 -0.02 0.03 0.00 0.00 0.02 0.02 0.03 0.01 6 6 -0.02 -0.11 0.01 -0.02 0.00 0.02 -0.01 0.00 0.00 7 6 0.00 -0.05 0.05 0.13 0.36 0.14 0.04 -0.01 -0.05 8 6 0.00 0.05 0.05 -0.13 0.36 -0.14 0.04 0.01 -0.04 9 6 0.04 0.35 -0.07 -0.17 -0.04 -0.26 -0.18 0.04 0.20 10 8 -0.23 0.00 -0.11 0.00 -0.03 0.00 0.05 0.00 -0.13 11 6 0.04 -0.35 -0.07 0.17 -0.04 0.26 -0.18 -0.04 0.20 12 1 -0.05 0.07 0.01 -0.03 -0.03 0.04 -0.22 -0.04 0.14 13 1 -0.05 -0.07 0.01 0.03 -0.03 -0.03 -0.22 0.04 0.14 14 1 -0.11 0.14 0.11 -0.07 0.02 0.09 -0.22 0.05 0.12 15 1 0.01 -0.02 0.00 0.03 0.00 0.03 0.03 -0.03 0.04 16 1 0.01 -0.02 0.01 -0.05 -0.02 -0.02 -0.02 -0.01 0.02 17 1 0.01 0.02 0.00 -0.03 0.00 -0.03 0.03 0.03 0.04 18 1 0.01 0.02 0.01 0.05 -0.02 0.02 -0.02 0.01 0.02 19 1 -0.11 -0.14 0.11 0.07 0.02 -0.09 -0.22 -0.05 0.12 20 1 -0.21 0.22 -0.07 0.04 0.31 0.24 0.42 0.03 -0.29 21 1 -0.21 -0.22 -0.07 -0.03 0.31 -0.24 0.42 -0.03 -0.29 22 8 0.10 0.39 0.07 -0.08 -0.22 -0.01 0.05 0.01 -0.05 23 8 0.10 -0.39 0.07 0.08 -0.22 0.01 0.05 -0.01 -0.05 19 20 21 A A A Frequencies -- 832.0528 844.5762 862.1788 Red. masses -- 1.4306 7.7671 3.5185 Frc consts -- 0.5835 3.2643 1.5410 IR Inten -- 20.7699 0.2419 2.7188 Raman Activ -- 8.0309 13.4923 19.8476 Depolar (P) -- 0.2252 0.7500 0.0035 Depolar (U) -- 0.3677 0.8571 0.0070 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.02 -0.03 0.00 0.02 -0.02 0.04 0.00 0.07 2 6 0.05 -0.02 -0.03 0.00 0.02 0.02 0.04 0.00 0.07 3 6 -0.01 0.05 0.01 -0.01 0.01 0.01 0.08 0.16 0.06 4 6 0.00 -0.02 0.01 -0.03 0.00 0.00 -0.15 0.20 -0.10 5 6 0.00 0.02 0.01 0.03 0.00 0.00 -0.15 -0.20 -0.10 6 6 -0.01 -0.05 0.01 0.01 0.01 -0.01 0.08 -0.16 0.06 7 6 -0.02 -0.03 -0.01 0.15 -0.02 -0.19 0.00 -0.02 -0.01 8 6 -0.02 0.03 -0.01 -0.15 -0.02 0.19 0.00 0.02 -0.01 9 6 0.06 -0.02 -0.06 0.34 -0.04 -0.32 0.00 0.00 0.00 10 8 0.00 0.00 0.05 0.00 -0.01 0.00 0.01 0.00 0.00 11 6 0.06 0.02 -0.06 -0.34 -0.04 0.32 0.00 0.00 0.00 12 1 -0.35 -0.02 0.22 -0.04 0.00 0.00 0.08 0.09 0.11 13 1 -0.35 0.03 0.22 0.04 0.00 0.00 0.08 -0.09 0.11 14 1 -0.41 0.13 0.29 0.00 0.01 0.01 0.31 0.14 0.13 15 1 0.00 0.00 -0.01 -0.07 -0.01 -0.08 -0.18 0.21 -0.16 16 1 0.00 -0.04 0.00 0.04 -0.02 -0.01 -0.03 0.16 -0.11 17 1 0.00 0.00 -0.01 0.07 -0.01 0.08 -0.18 -0.21 -0.16 18 1 0.00 0.04 0.00 -0.04 -0.02 0.01 -0.02 -0.16 -0.11 19 1 -0.41 -0.13 0.29 0.00 0.01 -0.01 0.31 -0.14 0.13 20 1 0.16 -0.01 -0.12 0.33 -0.05 -0.27 0.22 0.03 -0.18 21 1 0.16 0.01 -0.12 -0.33 -0.05 0.27 0.23 -0.03 -0.18 22 8 -0.03 -0.01 0.01 -0.08 0.04 0.09 0.00 0.00 0.00 23 8 -0.03 0.01 0.01 0.08 0.04 -0.09 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 886.9009 932.1268 952.8543 Red. masses -- 1.2231 7.9015 1.7347 Frc consts -- 0.5668 4.0449 0.9280 IR Inten -- 24.0910 1.4362 7.0957 Raman Activ -- 5.7866 5.1567 3.1495 Depolar (P) -- 0.6534 0.6498 0.7499 Depolar (U) -- 0.7903 0.7878 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.01 0.00 0.00 0.00 0.02 0.03 -0.11 2 6 -0.03 -0.01 -0.01 0.00 0.00 0.00 -0.02 0.03 0.11 3 6 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.03 -0.02 0.02 4 6 -0.02 -0.03 0.08 -0.01 0.00 -0.01 -0.13 0.00 -0.03 5 6 -0.02 0.02 0.08 -0.01 0.00 -0.01 0.13 0.00 0.04 6 6 -0.01 -0.01 -0.01 -0.01 0.00 0.00 -0.03 -0.02 -0.02 7 6 0.00 -0.01 0.00 0.30 0.02 0.28 -0.01 0.02 0.01 8 6 0.00 0.01 0.00 0.30 -0.02 0.28 0.01 0.02 -0.01 9 6 0.01 0.00 -0.01 0.01 -0.07 -0.09 -0.01 0.00 0.01 10 8 0.00 0.00 0.00 -0.31 0.00 -0.26 0.00 0.00 0.00 11 6 0.01 0.00 -0.01 0.01 0.07 -0.09 0.01 0.00 -0.01 12 1 0.11 0.06 -0.07 -0.01 -0.01 0.00 -0.19 -0.10 -0.05 13 1 0.11 -0.06 -0.07 -0.01 0.01 0.00 0.19 -0.10 0.05 14 1 0.04 0.00 -0.08 -0.05 0.01 0.03 0.48 -0.11 -0.29 15 1 -0.10 0.24 -0.31 0.02 -0.04 0.09 -0.21 -0.04 -0.18 16 1 0.35 -0.33 -0.02 -0.09 0.06 0.01 0.02 -0.08 -0.06 17 1 -0.10 -0.24 -0.31 0.02 0.04 0.09 0.21 -0.04 0.18 18 1 0.35 0.33 -0.02 -0.09 -0.07 0.01 -0.02 -0.08 0.06 19 1 0.04 0.00 -0.08 -0.05 -0.01 0.03 -0.48 -0.11 0.29 20 1 0.21 0.03 -0.15 0.38 0.18 0.13 -0.03 0.02 0.02 21 1 0.21 -0.03 -0.15 0.38 -0.18 0.13 0.02 0.02 -0.02 22 8 0.00 0.00 0.00 -0.07 -0.09 -0.03 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.07 0.09 -0.03 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 960.9354 962.0313 1014.0112 Red. masses -- 2.3650 1.2665 7.5584 Frc consts -- 1.2867 0.6906 4.5789 IR Inten -- 0.6767 69.3995 95.6150 Raman Activ -- 3.0842 10.5290 0.2217 Depolar (P) -- 0.7481 0.4152 0.7500 Depolar (U) -- 0.8559 0.5868 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.06 0.01 -0.04 0.02 0.03 0.02 -0.01 0.01 2 6 0.04 -0.07 0.00 -0.04 -0.01 0.03 -0.02 -0.01 -0.01 3 6 0.10 0.16 0.01 -0.05 0.00 0.01 0.01 0.03 0.00 4 6 -0.07 -0.05 -0.09 0.05 0.00 -0.01 0.00 -0.01 -0.01 5 6 0.08 -0.05 0.09 0.05 0.00 -0.01 0.00 -0.01 0.01 6 6 -0.11 0.16 0.00 -0.05 -0.01 0.01 -0.01 0.03 0.00 7 6 0.02 -0.02 0.00 -0.04 -0.02 0.00 -0.15 -0.05 -0.12 8 6 -0.02 -0.01 0.00 -0.03 0.02 0.00 0.15 -0.05 0.12 9 6 0.01 0.00 0.02 0.02 0.00 -0.03 -0.01 -0.12 -0.03 10 8 0.00 -0.01 0.00 0.01 0.00 0.02 0.00 0.54 0.00 11 6 -0.01 0.00 -0.02 0.02 0.00 -0.03 0.01 -0.12 0.03 12 1 0.14 -0.19 -0.21 0.32 0.07 -0.19 0.02 -0.02 0.01 13 1 -0.11 -0.20 0.20 0.32 -0.06 -0.20 -0.02 -0.02 -0.01 14 1 -0.09 0.22 0.31 -0.04 -0.01 0.01 0.05 0.03 0.03 15 1 -0.07 -0.18 0.01 0.03 -0.20 0.12 0.01 -0.04 0.04 16 1 -0.27 -0.20 -0.16 -0.08 0.17 0.05 -0.06 -0.02 -0.02 17 1 0.07 -0.16 0.00 0.03 0.21 0.12 -0.01 -0.04 -0.04 18 1 0.26 -0.21 0.16 -0.10 -0.16 0.05 0.06 -0.02 0.02 19 1 0.09 0.22 -0.31 -0.04 0.00 0.03 -0.05 0.03 -0.03 20 1 -0.02 -0.05 0.06 0.37 0.08 -0.32 -0.26 0.27 -0.34 21 1 0.06 -0.06 -0.09 0.37 -0.08 -0.32 0.26 0.27 0.34 22 8 0.00 0.01 0.00 -0.01 0.00 0.01 0.00 -0.17 0.03 23 8 0.00 0.01 0.00 -0.01 0.00 0.01 0.00 -0.17 -0.03 28 29 30 A A A Frequencies -- 1072.6197 1073.5376 1105.5407 Red. masses -- 2.8693 1.5568 2.1436 Frc consts -- 1.9450 1.0571 1.5437 IR Inten -- 9.6736 16.0401 30.9958 Raman Activ -- 8.8544 8.9918 0.0223 Depolar (P) -- 0.2974 0.7497 0.7483 Depolar (U) -- 0.4584 0.8569 0.8560 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.13 0.10 -0.05 0.03 -0.03 0.13 -0.05 0.04 2 6 0.05 0.12 0.10 0.05 0.03 0.03 -0.13 -0.05 -0.04 3 6 0.01 0.14 -0.02 0.01 -0.06 -0.02 -0.01 0.11 0.00 4 6 -0.04 -0.18 -0.05 -0.05 0.02 0.02 0.06 -0.04 0.07 5 6 -0.04 0.18 -0.05 0.05 0.03 -0.02 -0.06 -0.04 -0.07 6 6 0.01 -0.14 -0.02 -0.01 -0.06 0.02 0.01 0.11 0.00 7 6 -0.01 0.01 0.01 0.07 0.01 -0.01 0.07 0.02 0.00 8 6 -0.01 -0.01 0.01 -0.07 0.01 0.01 -0.07 0.02 0.00 9 6 0.00 0.00 -0.01 0.05 -0.03 0.04 0.04 -0.03 0.04 10 8 0.00 0.00 0.01 0.00 0.06 0.00 0.00 0.03 0.00 11 6 0.01 0.00 -0.01 -0.05 -0.03 -0.04 -0.04 -0.03 -0.04 12 1 0.04 -0.13 0.13 0.07 0.03 -0.12 -0.32 -0.11 0.32 13 1 0.04 0.13 0.12 -0.07 0.03 0.12 0.33 -0.11 -0.32 14 1 0.05 0.11 -0.44 -0.27 -0.01 0.08 0.21 0.07 -0.07 15 1 -0.05 -0.25 -0.02 -0.10 0.06 -0.12 0.01 -0.06 -0.03 16 1 -0.19 -0.24 -0.08 0.15 0.02 0.03 0.10 -0.06 0.07 17 1 -0.05 0.24 -0.03 0.10 0.06 0.12 -0.01 -0.06 0.03 18 1 -0.19 0.24 -0.08 -0.15 0.03 -0.03 -0.10 -0.06 -0.07 19 1 0.03 -0.11 -0.44 0.28 -0.01 -0.10 -0.21 0.07 0.07 20 1 0.03 0.09 -0.08 -0.38 -0.15 0.39 -0.22 -0.14 0.30 21 1 0.01 -0.08 -0.06 0.38 -0.15 -0.39 0.22 -0.14 -0.30 22 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1119.9457 1148.3800 1164.4527 Red. masses -- 1.3556 1.5186 1.4037 Frc consts -- 1.0018 1.1800 1.1214 IR Inten -- 5.4707 0.3530 18.3533 Raman Activ -- 1.4149 0.9215 18.1374 Depolar (P) -- 0.1768 0.7500 0.3009 Depolar (U) -- 0.3005 0.8571 0.4625 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 -0.03 -0.03 -0.03 0.08 -0.02 0.02 -0.01 2 6 0.05 0.01 -0.03 0.03 -0.03 -0.08 -0.02 -0.02 -0.01 3 6 -0.07 -0.02 0.02 0.00 0.04 0.00 0.05 -0.01 0.01 4 6 0.02 0.05 0.02 -0.02 -0.02 0.10 -0.02 -0.03 -0.02 5 6 0.02 -0.05 0.02 0.02 -0.02 -0.10 -0.02 0.03 -0.01 6 6 -0.07 0.02 0.02 0.00 0.04 0.00 0.05 0.01 0.01 7 6 -0.02 0.04 0.02 0.01 0.02 0.03 0.03 0.07 0.02 8 6 -0.02 -0.04 0.02 -0.01 0.02 -0.03 0.03 -0.07 0.02 9 6 0.00 0.00 -0.02 0.02 -0.02 0.02 -0.05 0.02 -0.03 10 8 0.01 0.00 0.02 0.00 0.02 0.00 0.05 0.00 0.04 11 6 0.00 0.00 -0.02 -0.02 -0.02 -0.02 -0.05 -0.02 -0.03 12 1 -0.33 -0.14 0.15 0.45 0.07 -0.18 0.09 0.10 -0.04 13 1 -0.33 0.14 0.15 -0.45 0.07 0.18 0.09 -0.10 -0.04 14 1 0.30 -0.11 -0.29 0.24 -0.01 -0.12 -0.09 0.03 0.20 15 1 -0.02 -0.03 -0.01 -0.14 0.03 -0.20 0.02 0.05 0.01 16 1 0.08 0.12 0.05 0.25 -0.07 0.08 -0.04 -0.07 -0.03 17 1 -0.02 0.03 -0.01 0.14 0.03 0.20 0.02 -0.05 0.01 18 1 0.08 -0.12 0.05 -0.25 -0.07 -0.08 -0.04 0.07 -0.03 19 1 0.30 0.11 -0.29 -0.24 -0.01 0.13 -0.09 -0.03 0.20 20 1 0.04 0.27 -0.21 0.17 -0.01 -0.04 -0.25 0.54 -0.22 21 1 0.04 -0.27 -0.21 -0.17 -0.01 0.04 -0.25 -0.54 -0.22 22 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.02 0.00 23 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.02 0.00 34 35 36 A A A Frequencies -- 1167.2103 1181.9025 1186.0005 Red. masses -- 2.4003 1.8483 1.6197 Frc consts -- 1.9267 1.5212 1.3423 IR Inten -- 64.6675 1.5884 1.9367 Raman Activ -- 0.9665 9.8020 1.3207 Depolar (P) -- 0.7496 0.3931 0.7500 Depolar (U) -- 0.8569 0.5644 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.03 0.00 -0.11 0.07 0.06 0.01 -0.02 2 6 0.00 0.02 0.03 0.00 0.11 0.07 -0.06 0.01 0.02 3 6 -0.01 -0.03 0.01 -0.01 0.01 -0.08 0.09 -0.01 -0.05 4 6 0.02 0.01 -0.05 0.03 0.11 0.03 -0.07 0.00 0.08 5 6 -0.02 0.01 0.05 0.03 -0.11 0.03 0.07 0.00 -0.08 6 6 0.01 -0.03 -0.01 -0.01 -0.01 -0.08 -0.09 -0.01 0.05 7 6 0.05 0.05 0.12 0.01 0.01 0.00 -0.04 -0.01 0.02 8 6 -0.05 0.05 -0.12 0.01 -0.01 0.00 0.04 -0.01 -0.02 9 6 0.10 -0.09 0.12 -0.01 0.01 0.00 -0.01 0.01 0.00 10 8 0.00 0.09 0.00 0.01 0.00 0.01 0.00 -0.01 0.00 11 6 -0.10 -0.09 -0.12 -0.01 -0.01 0.00 0.01 0.01 0.00 12 1 -0.11 0.01 0.04 0.08 -0.37 -0.15 -0.23 -0.03 0.16 13 1 0.11 0.01 -0.04 0.08 0.37 -0.15 0.23 -0.03 -0.16 14 1 -0.05 -0.02 0.05 -0.42 0.07 -0.11 -0.32 0.08 0.24 15 1 0.07 -0.01 0.08 0.09 0.25 0.04 -0.16 0.09 -0.21 16 1 -0.14 0.04 -0.04 0.07 0.08 0.02 0.23 -0.11 0.04 17 1 -0.07 -0.01 -0.08 0.09 -0.25 0.04 0.16 0.09 0.21 18 1 0.14 0.03 0.04 0.07 -0.08 0.02 -0.23 -0.11 -0.04 19 1 0.06 -0.02 -0.05 -0.42 -0.07 -0.11 0.32 0.08 -0.24 20 1 0.61 -0.14 -0.02 -0.09 0.10 -0.01 0.20 0.08 -0.19 21 1 -0.60 -0.13 0.02 -0.09 -0.10 -0.01 -0.20 0.07 0.19 22 8 -0.01 -0.01 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 0.01 -0.01 0.02 0.00 0.01 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1301.8012 1310.5191 1324.9134 Red. masses -- 1.2277 2.4329 1.4233 Frc consts -- 1.2258 2.4619 1.4721 IR Inten -- 1.7919 235.2381 84.1241 Raman Activ -- 12.0444 49.6413 2.6707 Depolar (P) -- 0.7500 0.2579 0.2461 Depolar (U) -- 0.8571 0.4101 0.3950 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.03 -0.02 -0.04 -0.02 0.00 0.02 0.01 2 6 -0.01 0.04 -0.03 -0.02 0.04 -0.02 0.00 -0.02 0.01 3 6 0.03 -0.04 0.06 0.02 -0.01 0.03 0.01 0.00 -0.01 4 6 -0.01 -0.01 -0.01 0.00 -0.02 -0.01 -0.01 0.00 0.00 5 6 0.01 -0.01 0.01 0.00 0.02 -0.01 -0.01 0.00 0.00 6 6 -0.03 -0.04 -0.06 0.02 0.01 0.03 0.01 0.00 -0.01 7 6 0.01 0.00 0.00 -0.07 0.05 -0.03 -0.02 0.02 -0.03 8 6 -0.01 0.00 0.00 -0.07 -0.05 -0.03 -0.02 -0.02 -0.03 9 6 0.00 0.00 0.00 0.14 -0.08 0.12 0.08 -0.04 0.08 10 8 0.00 0.00 0.00 -0.09 0.00 -0.08 -0.05 0.00 -0.05 11 6 0.00 0.00 0.00 0.14 0.08 0.12 0.08 0.04 0.08 12 1 0.07 0.35 0.21 -0.06 -0.37 -0.22 0.09 0.39 0.20 13 1 -0.07 0.35 -0.21 -0.06 0.37 -0.22 0.09 -0.38 0.20 14 1 0.29 -0.06 0.46 0.18 -0.02 0.31 -0.26 0.02 -0.29 15 1 -0.03 -0.09 0.00 0.05 0.05 0.04 -0.02 0.02 -0.03 16 1 -0.02 -0.04 -0.02 -0.11 -0.19 -0.08 0.14 0.25 0.10 17 1 0.03 -0.09 0.00 0.05 -0.05 0.04 -0.02 -0.02 -0.03 18 1 0.02 -0.03 0.02 -0.11 0.19 -0.08 0.14 -0.25 0.10 19 1 -0.29 -0.06 -0.46 0.18 0.02 0.31 -0.26 -0.02 -0.29 20 1 -0.05 -0.01 0.03 -0.02 0.18 -0.16 -0.14 0.14 -0.06 21 1 0.05 -0.01 -0.03 -0.02 -0.18 -0.16 -0.14 -0.14 -0.06 22 8 0.00 0.00 0.00 -0.02 0.03 -0.02 -0.01 0.01 -0.01 23 8 0.00 0.00 0.00 -0.02 -0.03 -0.02 -0.01 -0.01 -0.01 40 41 42 A A A Frequencies -- 1381.9689 1411.6107 1430.0516 Red. masses -- 1.1093 1.7968 1.0827 Frc consts -- 1.2482 2.1095 1.3046 IR Inten -- 4.0163 17.9545 1.2358 Raman Activ -- 10.0077 39.7073 5.5601 Depolar (P) -- 0.6898 0.2821 0.7499 Depolar (U) -- 0.8165 0.4401 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.04 -0.07 -0.07 -0.01 0.00 -0.01 2 6 0.01 -0.01 0.00 -0.04 0.07 -0.07 0.01 0.00 0.01 3 6 -0.03 -0.01 0.03 0.08 0.00 0.07 -0.02 0.00 0.02 4 6 0.02 0.00 -0.04 -0.05 -0.09 -0.02 -0.03 0.00 0.04 5 6 0.02 0.00 -0.04 -0.06 0.09 -0.02 0.03 0.00 -0.04 6 6 -0.03 0.01 0.03 0.08 0.00 0.07 0.02 0.00 -0.02 7 6 -0.02 0.01 0.01 -0.02 0.03 0.02 0.00 0.01 -0.01 8 6 -0.02 -0.01 0.01 -0.02 -0.03 0.02 0.00 0.01 0.01 9 6 0.00 0.00 -0.01 -0.01 0.01 -0.03 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 11 6 0.00 0.00 -0.01 -0.01 -0.01 -0.03 0.00 0.00 0.00 12 1 0.03 0.16 0.09 -0.05 -0.13 -0.10 0.00 0.03 0.01 13 1 0.02 -0.16 0.09 -0.05 0.13 -0.10 0.00 0.03 -0.01 14 1 -0.01 -0.03 -0.14 -0.02 0.00 -0.04 0.03 -0.01 0.01 15 1 0.30 0.43 0.23 0.12 0.25 0.09 0.18 0.45 0.12 16 1 -0.18 -0.22 -0.13 0.26 0.45 0.19 -0.13 -0.45 -0.13 17 1 0.30 -0.43 0.23 0.13 -0.26 0.09 -0.18 0.45 -0.12 18 1 -0.18 0.22 -0.13 0.26 -0.44 0.19 0.14 -0.45 0.13 19 1 -0.01 0.03 -0.14 -0.02 0.00 -0.04 -0.03 -0.01 -0.01 20 1 0.09 -0.04 -0.01 0.18 -0.10 0.02 0.00 -0.06 0.04 21 1 0.09 0.04 -0.01 0.18 0.10 0.02 0.00 -0.06 -0.04 22 8 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1457.0069 1517.2895 1533.1823 Red. masses -- 1.6117 1.3734 1.4124 Frc consts -- 2.0158 1.8629 1.9561 IR Inten -- 0.0003 5.6873 2.7763 Raman Activ -- 0.5613 0.2047 0.5706 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.00 0.06 0.01 2 6 0.00 0.00 0.00 0.01 -0.01 0.02 0.00 0.06 -0.01 3 6 -0.01 0.00 0.00 0.00 -0.02 0.00 -0.07 -0.02 -0.08 4 6 0.01 0.01 0.01 0.07 0.09 0.05 0.04 0.01 0.03 5 6 -0.01 0.01 -0.01 -0.07 0.09 -0.05 -0.04 0.01 -0.03 6 6 0.01 0.00 0.00 0.00 -0.02 0.00 0.07 -0.02 0.08 7 6 0.10 -0.07 0.10 -0.01 0.00 -0.01 -0.01 0.00 -0.01 8 6 -0.10 -0.07 -0.10 0.01 0.00 0.01 0.01 0.00 0.01 9 6 0.02 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 -0.02 -0.01 0.02 0.11 0.04 -0.09 -0.42 -0.26 13 1 0.01 -0.02 0.01 -0.02 0.11 -0.04 0.09 -0.42 0.26 14 1 0.02 0.00 0.00 -0.09 -0.02 -0.11 0.25 -0.03 0.39 15 1 0.02 0.03 0.01 -0.20 -0.41 -0.14 -0.03 -0.06 -0.05 16 1 -0.03 -0.08 -0.03 -0.21 -0.40 -0.15 -0.03 -0.07 0.00 17 1 -0.02 0.03 -0.01 0.20 -0.41 0.14 0.03 -0.06 0.05 18 1 0.03 -0.08 0.03 0.21 -0.40 0.15 0.03 -0.07 0.00 19 1 -0.02 0.00 0.00 0.09 -0.02 0.11 -0.25 -0.03 -0.39 20 1 -0.26 0.58 -0.24 0.01 -0.02 0.01 0.02 -0.02 0.00 21 1 0.26 0.58 0.24 -0.01 -0.02 -0.01 -0.02 -0.02 0.00 22 8 0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1549.2093 1606.6311 1653.2203 Red. masses -- 2.4007 1.7337 1.1183 Frc consts -- 3.3947 2.6366 1.8009 IR Inten -- 40.8613 5.1341 7.5823 Raman Activ -- 84.5783 2.3609 19.2127 Depolar (P) -- 0.3087 0.7371 0.7500 Depolar (U) -- 0.4718 0.8487 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.08 -0.04 -0.02 0.09 -0.03 0.01 0.02 0.03 2 6 -0.01 0.08 -0.04 -0.02 -0.09 -0.03 -0.01 0.02 -0.03 3 6 0.06 -0.06 0.03 0.07 0.00 0.11 0.00 -0.01 0.02 4 6 0.00 0.07 0.01 -0.01 0.03 -0.01 -0.04 0.04 -0.03 5 6 0.00 -0.07 0.01 -0.01 -0.03 -0.01 0.03 0.04 0.03 6 6 0.06 0.06 0.03 0.07 0.00 0.11 0.00 -0.01 -0.02 7 6 -0.04 0.19 0.01 0.01 -0.06 0.00 0.00 0.00 0.00 8 6 -0.04 -0.19 0.01 0.01 0.06 0.00 0.00 0.00 0.00 9 6 -0.01 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 10 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.01 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.02 0.17 0.12 -0.10 -0.25 -0.24 -0.01 -0.10 -0.03 13 1 0.02 -0.18 0.12 -0.10 0.25 -0.24 0.01 -0.10 0.03 14 1 -0.21 -0.04 -0.07 -0.28 0.00 -0.44 -0.02 -0.01 -0.03 15 1 -0.17 -0.31 -0.07 -0.07 -0.11 -0.02 0.10 -0.24 0.42 16 1 -0.08 -0.24 -0.11 -0.09 -0.15 -0.09 0.44 -0.21 -0.08 17 1 -0.17 0.31 -0.07 -0.07 0.11 -0.02 -0.10 -0.24 -0.42 18 1 -0.08 0.24 -0.11 -0.09 0.15 -0.09 -0.44 -0.21 0.08 19 1 -0.21 0.04 -0.07 -0.28 0.00 -0.44 0.02 -0.01 0.03 20 1 0.32 -0.15 0.13 -0.04 0.03 -0.05 0.01 0.00 0.00 21 1 0.32 0.15 0.13 -0.04 -0.03 -0.05 -0.01 0.00 0.00 22 8 0.01 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 0.01 -0.02 0.01 0.00 0.01 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1661.4605 1685.2147 1721.6283 Red. masses -- 2.7322 1.2845 2.9323 Frc consts -- 4.4436 2.1494 5.1207 IR Inten -- 12.8175 4.9386 12.9233 Raman Activ -- 16.8220 18.4898 7.8250 Depolar (P) -- 0.5644 0.6609 0.7500 Depolar (U) -- 0.7216 0.7959 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.18 0.07 0.01 0.07 0.03 0.08 0.11 0.17 2 6 0.02 -0.18 0.07 0.01 -0.07 0.03 -0.08 0.11 -0.17 3 6 -0.02 0.07 -0.05 -0.02 0.03 -0.03 0.09 -0.07 0.16 4 6 0.03 -0.05 0.02 -0.04 0.01 -0.03 0.00 0.01 -0.01 5 6 0.03 0.05 0.02 -0.04 -0.01 -0.03 0.00 0.01 0.01 6 6 -0.02 -0.07 -0.05 -0.02 -0.03 -0.03 -0.09 -0.07 -0.16 7 6 -0.01 0.17 -0.01 0.00 0.05 -0.01 0.01 0.00 0.00 8 6 -0.01 -0.17 -0.01 0.00 -0.05 -0.01 -0.01 0.00 0.00 9 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.05 -0.23 -0.17 -0.01 -0.08 -0.06 -0.01 -0.46 -0.13 13 1 -0.05 0.22 -0.17 -0.01 0.08 -0.06 0.01 -0.46 0.13 14 1 0.00 0.07 -0.07 0.00 0.04 -0.01 -0.16 -0.09 -0.20 15 1 -0.03 0.25 -0.29 0.12 -0.18 0.42 -0.06 0.06 -0.17 16 1 -0.26 0.24 0.10 0.47 -0.15 -0.05 -0.27 0.00 -0.03 17 1 -0.03 -0.25 -0.29 0.12 0.18 0.42 0.06 0.06 0.17 18 1 -0.26 -0.24 0.10 0.47 0.15 -0.05 0.27 0.00 0.03 19 1 0.00 -0.07 -0.07 0.00 -0.04 -0.01 0.16 -0.09 0.20 20 1 0.12 -0.07 0.15 0.01 -0.01 0.05 -0.03 0.00 0.02 21 1 0.12 0.07 0.15 0.01 0.01 0.05 0.03 0.00 -0.02 22 8 0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 1980.1180 2064.6486 3203.9521 Red. masses -- 12.7500 12.3289 1.0681 Frc consts -- 29.4539 30.9646 6.4599 IR Inten -- 655.9784 253.2946 14.9376 Raman Activ -- 21.6760 81.6430 53.2389 Depolar (P) -- 0.7500 0.1510 0.7500 Depolar (U) -- 0.8571 0.2624 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 3 6 -0.01 0.00 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.02 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.02 -0.01 6 6 0.01 0.00 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 7 6 0.02 -0.06 0.02 -0.04 0.05 -0.02 0.00 0.00 0.00 8 6 -0.02 -0.06 -0.02 -0.04 -0.05 -0.02 0.00 0.00 0.00 9 6 0.24 0.51 0.15 0.20 0.54 0.12 0.00 0.00 0.00 10 8 0.00 -0.02 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 11 6 -0.24 0.51 -0.15 0.20 -0.54 0.12 0.00 0.00 0.00 12 1 -0.01 0.01 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 13 1 0.01 0.01 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 14 1 0.05 0.00 0.00 0.04 0.01 0.00 0.00 0.02 0.00 15 1 0.01 0.01 0.01 0.01 0.02 0.00 0.58 -0.20 -0.28 16 1 0.00 0.00 0.00 0.00 0.01 0.01 -0.02 -0.06 0.19 17 1 -0.01 0.01 -0.01 0.01 -0.02 0.00 -0.58 -0.20 0.28 18 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 -0.06 -0.19 19 1 -0.05 0.00 0.00 0.04 -0.01 0.00 0.00 0.02 0.00 20 1 -0.06 0.09 -0.05 0.08 -0.13 0.03 0.00 0.00 0.00 21 1 0.06 0.09 0.05 0.08 0.13 0.03 0.00 0.00 0.00 22 8 -0.14 -0.34 -0.08 -0.12 -0.31 -0.07 0.00 0.00 0.00 23 8 0.14 -0.34 0.08 -0.12 0.31 -0.07 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3223.0857 3245.7072 3268.0886 Red. masses -- 1.0643 1.0942 1.0987 Frc consts -- 6.5140 6.7913 6.9138 IR Inten -- 28.1724 8.5032 26.9922 Raman Activ -- 207.1958 32.5619 78.9769 Depolar (P) -- 0.1380 0.7500 0.7168 Depolar (U) -- 0.2426 0.8571 0.8350 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 -0.04 0.02 0.00 0.02 0.01 -0.06 0.02 0.01 -0.06 5 6 -0.04 -0.02 0.00 -0.02 0.01 0.06 0.02 -0.01 -0.06 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.03 0.00 0.00 0.03 0.00 0.00 0.03 0.00 15 1 0.56 -0.19 -0.27 -0.16 0.06 0.06 -0.23 0.09 0.10 16 1 -0.03 -0.09 0.26 -0.03 -0.24 0.64 -0.03 -0.23 0.61 17 1 0.56 0.19 -0.27 0.16 0.06 -0.06 -0.23 -0.09 0.10 18 1 -0.03 0.09 0.26 0.03 -0.24 -0.64 -0.03 0.23 0.61 19 1 0.00 -0.03 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 20 1 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 -0.01 -0.01 21 1 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 0.01 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3351.6627 3355.9087 3369.9812 Red. masses -- 1.0867 1.0884 1.0930 Frc consts -- 7.1927 7.2222 7.3134 IR Inten -- 0.5987 0.6192 5.4185 Raman Activ -- 18.1001 98.0792 28.4381 Depolar (P) -- 0.7500 0.5648 0.7499 Depolar (U) -- 0.8571 0.7219 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.03 0.01 -0.01 0.02 -0.02 0.02 -0.04 2 6 0.02 0.02 0.03 0.01 0.01 0.02 0.02 0.02 0.04 3 6 -0.01 -0.05 0.00 -0.01 -0.06 0.00 0.00 0.04 -0.01 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 0.01 -0.05 0.00 -0.01 0.06 0.00 0.00 0.04 0.01 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.22 -0.21 0.31 -0.14 0.14 -0.19 0.28 -0.27 0.39 13 1 -0.22 -0.22 -0.31 -0.14 -0.14 -0.19 -0.28 -0.27 -0.40 14 1 0.08 0.54 -0.04 0.10 0.64 -0.05 -0.07 -0.43 0.04 15 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 16 1 0.00 0.01 -0.02 0.00 0.01 -0.03 0.00 0.00 0.01 17 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 18 1 0.00 0.01 0.02 0.00 -0.01 -0.03 0.00 0.00 -0.01 19 1 -0.08 0.55 0.04 0.10 -0.64 -0.05 0.06 -0.43 -0.04 20 1 -0.01 -0.01 -0.01 0.01 0.01 0.01 0.01 0.01 0.01 21 1 0.01 -0.01 0.01 0.01 -0.01 0.01 -0.01 0.01 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3384.8371 3454.7704 3473.1431 Red. masses -- 1.0979 1.0907 1.1004 Frc consts -- 7.4110 7.6697 7.8206 IR Inten -- 3.2189 0.5700 2.0907 Raman Activ -- 150.2150 43.0021 76.3420 Depolar (P) -- 0.1576 0.7500 0.1333 Depolar (U) -- 0.2722 0.8571 0.2353 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.02 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 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.03 0.04 0.04 -0.02 -0.04 -0.04 8 6 0.00 0.00 0.00 -0.03 0.04 -0.04 -0.02 0.04 -0.04 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.33 -0.32 0.46 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.33 0.32 0.46 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.04 0.27 -0.02 0.00 -0.02 0.00 0.00 -0.01 0.00 15 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.01 17 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.01 19 1 0.04 -0.27 -0.02 0.00 -0.02 0.00 0.00 0.01 0.00 20 1 0.00 0.00 0.00 -0.28 -0.42 -0.49 0.28 0.43 0.49 21 1 0.00 0.00 0.00 0.28 -0.42 0.49 0.27 -0.42 0.49 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 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 8 and mass 15.99491 Atom 11 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1459.398282016.612362683.65567 X 0.99983 0.00001 0.01856 Y -0.00001 1.00000 0.00000 Z -0.01856 0.00000 0.99983 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05935 0.04295 0.03227 Rotational constants (GHZ): 1.23663 0.89494 0.67249 1 imaginary frequencies ignored. Zero-point vibrational energy 513191.0 (Joules/Mol) 122.65558 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 93.42 204.34 219.41 275.81 288.38 (Kelvin) 375.06 378.36 583.01 630.78 708.11 855.10 889.79 915.33 934.62 984.97 1150.67 1174.08 1197.14 1215.16 1240.48 1276.05 1341.12 1370.94 1382.57 1384.15 1458.93 1543.26 1544.58 1590.62 1611.35 1652.26 1675.39 1679.35 1700.49 1706.39 1873.00 1885.54 1906.25 1988.34 2030.99 2057.52 2096.31 2183.04 2205.90 2228.96 2311.58 2378.61 2390.47 2424.65 2477.04 2848.94 2970.57 4609.77 4637.30 4669.84 4702.04 4822.29 4828.40 4848.65 4870.02 4970.64 4997.07 Zero-point correction= 0.195464 (Hartree/Particle) Thermal correction to Energy= 0.204890 Thermal correction to Enthalpy= 0.205835 Thermal correction to Gibbs Free Energy= 0.160235 Sum of electronic and zero-point Energies= -605.414904 Sum of electronic and thermal Energies= -605.405478 Sum of electronic and thermal Enthalpies= -605.404534 Sum of electronic and thermal Free Energies= -605.450134 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 128.571 36.965 95.973 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.447 Vibrational 126.793 31.003 24.088 Vibration 1 0.597 1.971 4.301 Vibration 2 0.615 1.911 2.776 Vibration 3 0.619 1.900 2.641 Vibration 4 0.634 1.851 2.211 Vibration 5 0.638 1.839 2.129 Vibration 6 0.669 1.745 1.657 Vibration 7 0.670 1.741 1.642 Vibration 8 0.770 1.459 0.944 Vibration 9 0.799 1.386 0.832 Vibration 10 0.848 1.267 0.678 Vibration 11 0.952 1.044 0.460 Vibration 12 0.978 0.993 0.419 Q Log10(Q) Ln(Q) Total Bot 0.198318D-73 -73.702638 -169.706594 Total V=0 0.160111D+17 16.204421 37.312059 Vib (Bot) 0.211076D-87 -87.675561 -201.880440 Vib (Bot) 1 0.317837D+01 0.502205 1.156369 Vib (Bot) 2 0.143089D+01 0.155607 0.358299 Vib (Bot) 3 0.132868D+01 0.123422 0.284189 Vib (Bot) 4 0.104338D+01 0.018442 0.042465 Vib (Bot) 5 0.994649D+00 -0.002330 -0.005366 Vib (Bot) 6 0.744837D+00 -0.127939 -0.294590 Vib (Bot) 7 0.737514D+00 -0.132230 -0.304470 Vib (Bot) 8 0.438173D+00 -0.358355 -0.825142 Vib (Bot) 9 0.394805D+00 -0.403618 -0.929364 Vib (Bot) 10 0.336260D+00 -0.473325 -1.089871 Vib (Bot) 11 0.252706D+00 -0.597384 -1.375528 Vib (Bot) 12 0.236858D+00 -0.625512 -1.440294 Vib (V=0) 0.170411D+03 2.231498 5.138213 Vib (V=0) 1 0.371746D+01 0.570246 1.313041 Vib (V=0) 2 0.201574D+01 0.304434 0.700984 Vib (V=0) 3 0.191965D+01 0.283222 0.652142 Vib (V=0) 4 0.165700D+01 0.219322 0.505006 Vib (V=0) 5 0.161325D+01 0.207702 0.478251 Vib (V=0) 6 0.139710D+01 0.145226 0.334396 Vib (V=0) 7 0.139103D+01 0.143335 0.330041 Vib (V=0) 8 0.116483D+01 0.066262 0.152573 Vib (V=0) 9 0.113708D+01 0.055791 0.128463 Vib (V=0) 10 0.110255D+01 0.042400 0.097629 Vib (V=0) 11 0.106023D+01 0.025401 0.058488 Vib (V=0) 12 0.105326D+01 0.022538 0.051895 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.100602D+07 6.002608 13.821516 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010737 -0.000042192 -0.000016384 2 6 -0.000010577 0.000024857 -0.000016254 3 6 -0.000011496 0.000030941 -0.000004744 4 6 0.000011138 0.000016000 0.000010175 5 6 0.000001730 -0.000015053 0.000003244 6 6 0.000005445 -0.000013040 0.000004992 7 6 -0.000031124 -0.000027297 0.000017839 8 6 0.000005847 0.000011282 -0.000018292 9 6 0.000000032 0.000000904 0.000013657 10 8 0.000002080 0.000001306 -0.000001490 11 6 0.000001998 0.000005912 -0.000000764 12 1 -0.000002907 -0.000013887 0.000002350 13 1 -0.000010510 0.000005039 -0.000006089 14 1 -0.000004701 0.000006706 0.000000108 15 1 0.000009169 0.000014873 0.000000067 16 1 0.000014820 0.000009413 0.000006733 17 1 0.000008482 -0.000007770 0.000004479 18 1 -0.000001558 -0.000005660 0.000002559 19 1 0.000001747 -0.000001045 0.000002136 20 1 0.000012162 0.000001196 -0.000002887 21 1 -0.000005769 -0.000003824 0.000004354 22 8 -0.000002715 -0.000007190 -0.000003978 23 8 -0.000004031 0.000008528 -0.000001811 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042192 RMS 0.000011845 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000050965 RMS 0.000008078 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04462 0.00129 0.00504 0.01156 0.01174 Eigenvalues --- 0.01632 0.01664 0.01886 0.02216 0.02234 Eigenvalues --- 0.02454 0.02958 0.03228 0.03449 0.03620 Eigenvalues --- 0.04164 0.04583 0.04721 0.05129 0.05257 Eigenvalues --- 0.05528 0.05558 0.05758 0.06084 0.07550 Eigenvalues --- 0.07941 0.08308 0.08831 0.09371 0.09998 Eigenvalues --- 0.10968 0.12727 0.13405 0.14086 0.14244 Eigenvalues --- 0.16532 0.16920 0.21274 0.21466 0.24804 Eigenvalues --- 0.26532 0.27397 0.28109 0.29873 0.31416 Eigenvalues --- 0.35918 0.36262 0.36335 0.36853 0.37326 Eigenvalues --- 0.37695 0.38023 0.39791 0.39813 0.40095 Eigenvalues --- 0.40136 0.42117 0.42282 0.47671 0.48385 Eigenvalues --- 0.51523 1.01393 1.02671 Eigenvectors required to have negative eigenvalues: R7 R15 D67 D69 D11 1 0.56117 0.56109 0.14149 -0.14143 -0.13364 D5 R1 R17 D44 D17 1 0.13361 0.12680 -0.12627 -0.12573 0.12572 Angle between quadratic step and forces= 76.70 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00025008 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63833 0.00005 0.00000 0.00010 0.00010 2.63842 R2 2.59037 -0.00002 0.00000 -0.00003 -0.00003 2.59034 R3 2.02613 0.00001 0.00000 0.00001 0.00001 2.02614 R4 2.59037 -0.00001 0.00000 -0.00003 -0.00003 2.59034 R5 2.02616 -0.00001 0.00000 -0.00001 -0.00001 2.02614 R6 2.86813 -0.00004 0.00000 -0.00009 -0.00009 2.86804 R7 4.21542 0.00000 0.00000 0.00053 0.00053 4.21595 R8 2.02960 0.00001 0.00000 0.00001 0.00001 2.02961 R9 2.94820 0.00004 0.00000 0.00011 0.00011 2.94830 R10 2.05032 0.00000 0.00000 0.00000 0.00000 2.05031 R11 2.04408 0.00000 0.00000 -0.00001 -0.00001 2.04407 R12 2.86803 0.00000 0.00000 0.00001 0.00001 2.86804 R13 2.05032 0.00000 0.00000 -0.00001 -0.00001 2.05031 R14 2.04407 0.00000 0.00000 0.00000 0.00000 2.04407 R15 4.21653 -0.00001 0.00000 -0.00058 -0.00058 4.21595 R16 2.02961 0.00000 0.00000 0.00000 0.00000 2.02961 R17 2.58923 0.00002 0.00000 0.00002 0.00002 2.58926 R18 2.79821 -0.00001 0.00000 0.00004 0.00004 2.79825 R19 2.01271 0.00000 0.00000 0.00000 0.00000 2.01271 R20 2.79829 0.00000 0.00000 -0.00004 -0.00004 2.79825 R21 2.01273 0.00000 0.00000 -0.00002 -0.00002 2.01271 R22 2.63448 0.00000 0.00000 0.00002 0.00002 2.63450 R23 2.25206 -0.00001 0.00000 -0.00001 -0.00001 2.25205 R24 2.63454 0.00000 0.00000 -0.00005 -0.00005 2.63450 R25 2.25206 -0.00001 0.00000 -0.00001 -0.00001 2.25205 A1 2.07492 0.00000 0.00000 -0.00003 -0.00003 2.07489 A2 2.08562 0.00001 0.00000 0.00008 0.00008 2.08570 A3 2.09492 -0.00001 0.00000 -0.00001 -0.00001 2.09490 A4 2.07480 0.00001 0.00000 0.00010 0.00010 2.07489 A5 2.08569 0.00000 0.00000 0.00001 0.00001 2.08570 A6 2.09499 -0.00001 0.00000 -0.00009 -0.00009 2.09490 A7 2.09674 -0.00001 0.00000 0.00005 0.00005 2.09679 A8 1.70917 0.00000 0.00000 -0.00006 -0.00006 1.70911 A9 2.07991 0.00001 0.00000 0.00003 0.00003 2.07995 A10 1.63911 -0.00001 0.00000 -0.00031 -0.00031 1.63880 A11 2.03520 0.00000 0.00000 -0.00001 -0.00001 2.03519 A12 1.71701 0.00001 0.00000 0.00017 0.00017 1.71718 A13 1.96299 0.00001 0.00000 0.00000 0.00000 1.96300 A14 1.86470 -0.00001 0.00000 -0.00001 -0.00001 1.86469 A15 1.93133 -0.00001 0.00000 -0.00011 -0.00011 1.93122 A16 1.89838 0.00001 0.00000 0.00009 0.00009 1.89847 A17 1.93859 0.00001 0.00000 0.00005 0.00005 1.93864 A18 1.86325 0.00000 0.00000 -0.00002 -0.00002 1.86323 A19 1.96295 0.00000 0.00000 0.00005 0.00005 1.96300 A20 1.89844 0.00001 0.00000 0.00003 0.00003 1.89847 A21 1.93864 0.00000 0.00000 0.00000 0.00000 1.93864 A22 1.86481 -0.00001 0.00000 -0.00012 -0.00012 1.86469 A23 1.93122 0.00000 0.00000 0.00000 0.00000 1.93122 A24 1.86322 0.00000 0.00000 0.00002 0.00002 1.86323 A25 2.09692 -0.00001 0.00000 -0.00013 -0.00013 2.09679 A26 1.70909 0.00000 0.00000 0.00002 0.00002 1.70911 A27 2.07994 0.00000 0.00000 0.00001 0.00001 2.07995 A28 1.63861 -0.00001 0.00000 0.00019 0.00019 1.63880 A29 2.03515 0.00001 0.00000 0.00004 0.00004 2.03519 A30 1.71721 0.00000 0.00000 -0.00002 -0.00002 1.71718 A31 1.87806 0.00001 0.00000 0.00016 0.00016 1.87822 A32 1.64758 0.00000 0.00000 0.00005 0.00005 1.64762 A33 1.55864 0.00000 0.00000 0.00016 0.00016 1.55880 A34 1.88804 0.00000 0.00000 -0.00006 -0.00006 1.88798 A35 2.21557 0.00000 0.00000 -0.00003 -0.00003 2.21554 A36 2.10313 0.00000 0.00000 -0.00006 -0.00007 2.10306 A37 1.87833 0.00000 0.00000 -0.00011 -0.00011 1.87822 A38 1.64772 0.00000 0.00000 -0.00010 -0.00010 1.64762 A39 1.55888 0.00000 0.00000 -0.00008 -0.00008 1.55880 A40 1.88794 0.00000 0.00000 0.00004 0.00004 1.88798 A41 2.21551 0.00000 0.00000 0.00002 0.00002 2.21554 A42 2.10300 0.00000 0.00000 0.00006 0.00006 2.10306 A43 1.85212 0.00000 0.00000 0.00000 0.00000 1.85212 A44 2.29250 0.00000 0.00000 0.00001 0.00001 2.29252 A45 2.13851 0.00000 0.00000 -0.00001 -0.00001 2.13850 A46 1.93225 0.00000 0.00000 -0.00001 -0.00001 1.93225 A47 1.85209 0.00001 0.00000 0.00003 0.00003 1.85212 A48 2.29256 0.00000 0.00000 -0.00005 -0.00005 2.29252 A49 2.13848 0.00000 0.00000 0.00001 0.00001 2.13850 D1 0.00017 0.00000 0.00000 -0.00017 -0.00017 0.00000 D2 -2.89088 0.00000 0.00000 -0.00023 -0.00023 -2.89112 D3 2.89112 0.00000 0.00000 -0.00001 -0.00001 2.89112 D4 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D5 -0.60057 0.00001 0.00000 -0.00001 -0.00001 -0.60058 D6 1.13085 0.00000 0.00000 0.00020 0.00020 1.13105 D7 2.95059 0.00000 0.00000 0.00019 0.00019 2.95078 D8 2.79302 0.00000 0.00000 -0.00019 -0.00019 2.79284 D9 -1.75874 -0.00001 0.00000 0.00003 0.00003 -1.75872 D10 0.06100 0.00000 0.00000 0.00001 0.00001 0.06102 D11 0.60070 0.00000 0.00000 -0.00012 -0.00012 0.60058 D12 -1.13132 0.00001 0.00000 0.00027 0.00027 -1.13105 D13 -2.95088 0.00000 0.00000 0.00010 0.00010 -2.95078 D14 -2.79280 0.00000 0.00000 -0.00004 -0.00004 -2.79284 D15 1.75836 0.00001 0.00000 0.00035 0.00035 1.75872 D16 -0.06119 0.00000 0.00000 0.00018 0.00018 -0.06102 D17 -0.56573 0.00000 0.00000 0.00064 0.00064 -0.56509 D18 1.51600 0.00001 0.00000 0.00074 0.00074 1.51675 D19 -2.74520 0.00000 0.00000 0.00065 0.00065 -2.74455 D20 1.20599 0.00000 0.00000 0.00039 0.00039 1.20639 D21 -2.99546 0.00000 0.00000 0.00049 0.00049 -2.99497 D22 -0.97348 -0.00001 0.00000 0.00041 0.00041 -0.97307 D23 2.97571 0.00000 0.00000 0.00042 0.00042 2.97613 D24 -1.22575 0.00001 0.00000 0.00052 0.00052 -1.22522 D25 0.79624 0.00000 0.00000 0.00043 0.00043 0.79667 D26 0.98157 -0.00001 0.00000 -0.00017 -0.00017 0.98140 D27 -0.94963 -0.00001 0.00000 -0.00015 -0.00015 -0.94978 D28 -3.05336 -0.00001 0.00000 -0.00020 -0.00020 -3.05356 D29 -1.13326 0.00000 0.00000 -0.00015 -0.00015 -1.13340 D30 -3.06446 0.00000 0.00000 -0.00013 -0.00013 -3.06459 D31 1.11500 0.00000 0.00000 -0.00018 -0.00018 1.11482 D32 3.09679 0.00000 0.00000 -0.00010 -0.00010 3.09669 D33 1.16559 0.00000 0.00000 -0.00008 -0.00008 1.16551 D34 -0.93813 0.00000 0.00000 -0.00014 -0.00014 -0.93827 D35 0.00076 0.00000 0.00000 -0.00076 -0.00076 0.00000 D36 2.06288 0.00000 0.00000 -0.00085 -0.00085 2.06202 D37 -2.17457 0.00000 0.00000 -0.00081 -0.00081 -2.17538 D38 -2.06122 0.00000 0.00000 -0.00081 -0.00081 -2.06203 D39 0.00090 0.00000 0.00000 -0.00090 -0.00090 0.00000 D40 2.04663 0.00001 0.00000 -0.00086 -0.00086 2.04578 D41 2.17625 -0.00001 0.00000 -0.00087 -0.00087 2.17538 D42 -2.04482 -0.00001 0.00000 -0.00096 -0.00096 -2.04578 D43 0.00091 -0.00001 0.00000 -0.00092 -0.00092 0.00000 D44 0.56456 0.00000 0.00000 0.00053 0.00053 0.56509 D45 -1.20679 0.00000 0.00000 0.00041 0.00041 -1.20639 D46 -2.97646 0.00000 0.00000 0.00033 0.00033 -2.97613 D47 -1.51728 0.00000 0.00000 0.00053 0.00053 -1.51675 D48 2.99456 0.00000 0.00000 0.00041 0.00041 2.99497 D49 1.22489 0.00000 0.00000 0.00033 0.00033 1.22522 D50 2.74397 0.00000 0.00000 0.00057 0.00057 2.74455 D51 0.97262 0.00000 0.00000 0.00045 0.00045 0.97307 D52 -0.79704 0.00000 0.00000 0.00037 0.00037 -0.79667 D53 -0.98131 0.00000 0.00000 -0.00009 -0.00009 -0.98140 D54 0.94988 0.00000 0.00000 -0.00010 -0.00010 0.94978 D55 3.05371 0.00000 0.00000 -0.00015 -0.00015 3.05356 D56 1.13358 -0.00001 0.00000 -0.00017 -0.00017 1.13340 D57 3.06478 -0.00001 0.00000 -0.00019 -0.00019 3.06459 D58 -1.11458 -0.00001 0.00000 -0.00024 -0.00024 -1.11482 D59 -3.09659 0.00000 0.00000 -0.00010 -0.00010 -3.09669 D60 -1.16539 0.00000 0.00000 -0.00011 -0.00011 -1.16551 D61 0.93843 0.00000 0.00000 -0.00016 -0.00016 0.93827 D62 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D63 1.76098 -0.00001 0.00000 -0.00007 -0.00007 1.76091 D64 -1.79594 0.00000 0.00000 0.00027 0.00027 -1.79567 D65 -1.76089 0.00000 0.00000 -0.00002 -0.00002 -1.76091 D66 0.00016 0.00000 0.00000 -0.00016 -0.00016 0.00000 D67 2.72643 0.00000 0.00000 0.00017 0.00017 2.72660 D68 1.79527 0.00001 0.00000 0.00041 0.00041 1.79567 D69 -2.72686 0.00000 0.00000 0.00026 0.00026 -2.72660 D70 -0.00060 0.00001 0.00000 0.00060 0.00060 0.00000 D71 -1.83518 0.00000 0.00000 -0.00005 -0.00005 -1.83523 D72 1.29575 0.00000 0.00000 -0.00008 -0.00008 1.29567 D73 0.08736 0.00000 0.00000 0.00013 0.00013 0.08749 D74 -3.06490 0.00000 0.00000 0.00010 0.00010 -3.06480 D75 2.84603 0.00000 0.00000 -0.00025 -0.00025 2.84578 D76 -0.30622 0.00000 0.00000 -0.00029 -0.00029 -0.30651 D77 1.83524 0.00001 0.00000 -0.00001 -0.00001 1.83523 D78 -1.29558 0.00000 0.00000 -0.00009 -0.00009 -1.29567 D79 -0.08762 0.00000 0.00000 0.00014 0.00014 -0.08749 D80 3.06474 0.00000 0.00000 0.00006 0.00006 3.06480 D81 -2.84562 0.00000 0.00000 -0.00016 -0.00016 -2.84578 D82 0.30675 0.00000 0.00000 -0.00024 -0.00024 0.30651 D83 0.14661 0.00000 0.00000 -0.00005 -0.00005 0.14655 D84 -3.00458 0.00000 0.00000 0.00001 0.00001 -3.00456 D85 -0.14651 0.00000 0.00000 -0.00004 -0.00004 -0.14655 D86 3.00457 0.00000 0.00000 -0.00001 -0.00001 3.00456 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001362 0.001800 YES RMS Displacement 0.000250 0.001200 YES Predicted change in Energy=-4.393143D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3961 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.3708 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0722 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3708 -DE/DX = 0.0 ! ! R5 R(2,13) 1.0722 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5177 -DE/DX = 0.0 ! ! R7 R(3,8) 2.2307 -DE/DX = 0.0 ! ! R8 R(3,14) 1.074 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5601 -DE/DX = 0.0 ! ! R10 R(4,15) 1.085 -DE/DX = 0.0 ! ! R11 R(4,16) 1.0817 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5177 -DE/DX = 0.0 ! ! R13 R(5,17) 1.085 -DE/DX = 0.0 ! ! R14 R(5,18) 1.0817 -DE/DX = 0.0 ! ! R15 R(6,7) 2.2313 -DE/DX = 0.0 ! ! R16 R(6,19) 1.074 -DE/DX = 0.0 ! ! R17 R(7,8) 1.3702 -DE/DX = 0.0 ! ! R18 R(7,11) 1.4808 -DE/DX = 0.0 ! ! R19 R(7,20) 1.0651 -DE/DX = 0.0 ! ! R20 R(8,9) 1.4808 -DE/DX = 0.0 ! ! R21 R(8,21) 1.0651 -DE/DX = 0.0 ! ! R22 R(9,10) 1.3941 -DE/DX = 0.0 ! ! R23 R(9,22) 1.1917 -DE/DX = 0.0 ! ! R24 R(10,11) 1.3941 -DE/DX = 0.0 ! ! R25 R(11,23) 1.1917 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.8842 -DE/DX = 0.0 ! ! A2 A(2,1,12) 119.4971 -DE/DX = 0.0 ! ! A3 A(6,1,12) 120.0299 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.8771 -DE/DX = 0.0 ! ! A5 A(1,2,13) 119.5011 -DE/DX = 0.0 ! ! A6 A(3,2,13) 120.0341 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.1345 -DE/DX = 0.0 ! ! A8 A(2,3,8) 97.9281 -DE/DX = 0.0 ! ! A9 A(2,3,14) 119.1703 -DE/DX = 0.0 ! ! A10 A(4,3,8) 93.9141 -DE/DX = 0.0 ! ! A11 A(4,3,14) 116.6082 -DE/DX = 0.0 ! ! A12 A(8,3,14) 98.3776 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.4713 -DE/DX = 0.0 ! ! A14 A(3,4,15) 106.8397 -DE/DX = 0.0 ! ! A15 A(3,4,16) 110.6572 -DE/DX = 0.0 ! ! A16 A(5,4,15) 108.7693 -DE/DX = 0.0 ! ! A17 A(5,4,16) 111.0731 -DE/DX = 0.0 ! ! A18 A(15,4,16) 106.7566 -DE/DX = 0.0 ! ! A19 A(4,5,6) 112.4686 -DE/DX = 0.0 ! ! A20 A(4,5,17) 108.7724 -DE/DX = 0.0 ! ! A21 A(4,5,18) 111.076 -DE/DX = 0.0 ! ! A22 A(6,5,17) 106.8457 -DE/DX = 0.0 ! ! A23 A(6,5,18) 110.6505 -DE/DX = 0.0 ! ! A24 A(17,5,18) 106.7544 -DE/DX = 0.0 ! ! A25 A(1,6,5) 120.1446 -DE/DX = 0.0 ! ! A26 A(1,6,7) 97.9234 -DE/DX = 0.0 ! ! A27 A(1,6,19) 119.1718 -DE/DX = 0.0 ! ! A28 A(5,6,7) 93.8852 -DE/DX = 0.0 ! ! A29 A(5,6,19) 116.6055 -DE/DX = 0.0 ! ! A30 A(7,6,19) 98.3888 -DE/DX = 0.0 ! ! A31 A(6,7,8) 107.6047 -DE/DX = 0.0 ! ! A32 A(6,7,11) 94.3992 -DE/DX = 0.0 ! ! A33 A(6,7,20) 89.3037 -DE/DX = 0.0 ! ! A34 A(8,7,11) 108.1765 -DE/DX = 0.0 ! ! A35 A(8,7,20) 126.9429 -DE/DX = 0.0 ! ! A36 A(11,7,20) 120.5003 -DE/DX = 0.0 ! ! A37 A(3,8,7) 107.6203 -DE/DX = 0.0 ! ! A38 A(3,8,9) 94.4077 -DE/DX = 0.0 ! ! A39 A(3,8,21) 89.3175 -DE/DX = 0.0 ! ! A40 A(7,8,9) 108.1708 -DE/DX = 0.0 ! ! A41 A(7,8,21) 126.9396 -DE/DX = 0.0 ! ! A42 A(9,8,21) 120.4931 -DE/DX = 0.0 ! ! A43 A(8,9,10) 106.1188 -DE/DX = 0.0 ! ! A44 A(8,9,22) 131.3507 -DE/DX = 0.0 ! ! A45 A(10,9,22) 122.5277 -DE/DX = 0.0 ! ! A46 A(9,10,11) 110.71 -DE/DX = 0.0 ! ! A47 A(7,11,10) 106.1169 -DE/DX = 0.0 ! ! A48 A(7,11,23) 131.3543 -DE/DX = 0.0 ! ! A49 A(10,11,23) 122.526 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0096 -DE/DX = 0.0 ! ! D2 D(6,1,2,13) -165.6354 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) 165.6491 -DE/DX = 0.0 ! ! D4 D(12,1,2,13) 0.0041 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -34.4102 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 64.7928 -DE/DX = 0.0 ! ! D7 D(2,1,6,19) 169.0565 -DE/DX = 0.0 ! ! D8 D(12,1,6,5) 160.0285 -DE/DX = 0.0 ! ! D9 D(12,1,6,7) -100.7685 -DE/DX = 0.0 ! ! D10 D(12,1,6,19) 3.4953 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 34.4177 -DE/DX = 0.0 ! ! D12 D(1,2,3,8) -64.8199 -DE/DX = 0.0 ! ! D13 D(1,2,3,14) -169.0728 -DE/DX = 0.0 ! ! D14 D(13,2,3,4) -160.0155 -DE/DX = 0.0 ! ! D15 D(13,2,3,8) 100.7469 -DE/DX = 0.0 ! ! D16 D(13,2,3,14) -3.5061 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -32.4137 -DE/DX = 0.0 ! ! D18 D(2,3,4,15) 86.8607 -DE/DX = 0.0 ! ! D19 D(2,3,4,16) -157.2883 -DE/DX = 0.0 ! ! D20 D(8,3,4,5) 69.0984 -DE/DX = 0.0 ! ! D21 D(8,3,4,15) -171.6273 -DE/DX = 0.0 ! ! D22 D(8,3,4,16) -55.7762 -DE/DX = 0.0 ! ! D23 D(14,3,4,5) 170.4956 -DE/DX = 0.0 ! ! D24 D(14,3,4,15) -70.2301 -DE/DX = 0.0 ! ! D25 D(14,3,4,16) 45.621 -DE/DX = 0.0 ! ! D26 D(2,3,8,7) 56.2399 -DE/DX = 0.0 ! ! D27 D(2,3,8,9) -54.4099 -DE/DX = 0.0 ! ! D28 D(2,3,8,21) -174.9444 -DE/DX = 0.0 ! ! D29 D(4,3,8,7) -64.9308 -DE/DX = 0.0 ! ! D30 D(4,3,8,9) -175.5806 -DE/DX = 0.0 ! ! D31 D(4,3,8,21) 63.8849 -DE/DX = 0.0 ! ! D32 D(14,3,8,7) 177.4332 -DE/DX = 0.0 ! ! D33 D(14,3,8,9) 66.7834 -DE/DX = 0.0 ! ! D34 D(14,3,8,21) -53.7511 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 0.0438 -DE/DX = 0.0 ! ! D36 D(3,4,5,17) 118.1943 -DE/DX = 0.0 ! ! D37 D(3,4,5,18) -124.5938 -DE/DX = 0.0 ! ! D38 D(15,4,5,6) -118.099 -DE/DX = 0.0 ! ! D39 D(15,4,5,17) 0.0515 -DE/DX = 0.0 ! ! D40 D(15,4,5,18) 117.2635 -DE/DX = 0.0 ! ! D41 D(16,4,5,6) 124.69 -DE/DX = 0.0 ! ! D42 D(16,4,5,17) -117.1595 -DE/DX = 0.0 ! ! D43 D(16,4,5,18) 0.0524 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) 32.3468 -DE/DX = 0.0 ! ! D45 D(4,5,6,7) -69.1442 -DE/DX = 0.0 ! ! D46 D(4,5,6,19) -170.5385 -DE/DX = 0.0 ! ! D47 D(17,5,6,1) -86.9336 -DE/DX = 0.0 ! ! D48 D(17,5,6,7) 171.5754 -DE/DX = 0.0 ! ! D49 D(17,5,6,19) 70.1812 -DE/DX = 0.0 ! ! D50 D(18,5,6,1) 157.218 -DE/DX = 0.0 ! ! D51 D(18,5,6,7) 55.7271 -DE/DX = 0.0 ! ! D52 D(18,5,6,19) -45.6672 -DE/DX = 0.0 ! ! D53 D(1,6,7,8) -56.2252 -DE/DX = 0.0 ! ! D54 D(1,6,7,11) 54.4244 -DE/DX = 0.0 ! ! D55 D(1,6,7,20) 174.9648 -DE/DX = 0.0 ! ! D56 D(5,6,7,8) 64.9492 -DE/DX = 0.0 ! ! D57 D(5,6,7,11) 175.5987 -DE/DX = 0.0 ! ! D58 D(5,6,7,20) -63.8609 -DE/DX = 0.0 ! ! D59 D(19,6,7,8) -177.4217 -DE/DX = 0.0 ! ! D60 D(19,6,7,11) -66.7722 -DE/DX = 0.0 ! ! D61 D(19,6,7,20) 53.7682 -DE/DX = 0.0 ! ! D62 D(6,7,8,3) -0.0043 -DE/DX = 0.0 ! ! D63 D(6,7,8,9) 100.8968 -DE/DX = 0.0 ! ! D64 D(6,7,8,21) -102.8997 -DE/DX = 0.0 ! ! D65 D(11,7,8,3) -100.8918 -DE/DX = 0.0 ! ! D66 D(11,7,8,9) 0.0092 -DE/DX = 0.0 ! ! D67 D(11,7,8,21) 156.2127 -DE/DX = 0.0 ! ! D68 D(20,7,8,3) 102.8612 -DE/DX = 0.0 ! ! D69 D(20,7,8,9) -156.2378 -DE/DX = 0.0 ! ! D70 D(20,7,8,21) -0.0343 -DE/DX = 0.0 ! ! D71 D(6,7,11,10) -105.1481 -DE/DX = 0.0 ! ! D72 D(6,7,11,23) 74.241 -DE/DX = 0.0 ! ! D73 D(8,7,11,10) 5.0052 -DE/DX = 0.0 ! ! D74 D(8,7,11,23) -175.6058 -DE/DX = 0.0 ! ! D75 D(20,7,11,10) 163.0656 -DE/DX = 0.0 ! ! D76 D(20,7,11,23) -17.5453 -DE/DX = 0.0 ! ! D77 D(3,8,9,10) 105.1515 -DE/DX = 0.0 ! ! D78 D(3,8,9,22) -74.2311 -DE/DX = 0.0 ! ! D79 D(7,8,9,10) -5.0205 -DE/DX = 0.0 ! ! D80 D(7,8,9,22) 175.5969 -DE/DX = 0.0 ! ! D81 D(21,8,9,10) -163.0419 -DE/DX = 0.0 ! ! D82 D(21,8,9,22) 17.5755 -DE/DX = 0.0 ! ! D83 D(8,9,10,11) 8.4001 -DE/DX = 0.0 ! ! D84 D(22,9,10,11) -172.1496 -DE/DX = 0.0 ! ! D85 D(9,10,11,7) -8.3945 -DE/DX = 0.0 ! ! D86 D(9,10,11,23) 172.1495 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-288|Freq|RHF|3-21G|C10H10O3|WD812|09-Nov-20 14|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq|| Endo_opt+freq||0,1|C,-4.4003421108,-1.7206298481,-2.6643120171|C,-4.34 24569105,-0.3260579062,-2.6964088525|C,-4.771739177,0.3285943872,-3.82 16398229|C,-5.934078623,-0.2225685535,-4.6270858724|C,-5.9982693068,-1 .7809641565,-4.5917098688|C,-4.8843058146,-2.3886184095,-3.7591006491| C,-3.2842589881,-1.8119572046,-5.2033878599|C,-3.2277841264,-0.4433128 106,-5.2345775235|C,-2.0834810401,-0.0092341185,-4.4009776579|O,-1.574 0584654,-1.1650105576,-3.8108867202|C,-2.1782316652,-2.3005435659,-4.3 486303925|H,-3.8645312097,-2.2538849562,-1.9039725236|H,-3.7628271519, 0.1954090911,-1.9604031045|H,-4.5688091865,1.378072147,-3.9261918094|H 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IF YOU PUT A SPOONFUL OF SEWAGE IN A BARREL FULL OF WINE, YOU GET SEWAGE. Job cpu time: 0 days 0 hours 0 minutes 42.0 seconds. File lengths (MBytes): RWF= 69 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 09 21:32:13 2014.