Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/87564/Gau-4278.inp" -scrdir="/home/scan-user-1/run/87564/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 4279. 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: ES64L-G09RevD.01 24-Apr-2013 6-Feb-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6466216.cx1b/rwf ---------------------------------------------------------------------- # opt=(calcall,tight,qst2,tight) freq b3lyp/6-31g(d) geom=connectivity ---------------------------------------------------------------------- 1/5=1,7=20,10=4,14=-1,18=20,26=3,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/5=1,7=20,10=4,14=-1,18=20,26=3,27=202/3(3); 2/9=110/2; 7/8=1,9=1,25=1,44=-1/16; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 7/10=1,25=1/1,2,3,16; 1/5=1,7=20,10=4,14=-1,18=20,26=3,27=202/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.44959 0.53134 0. C -1.47016 -0.26521 0.32837 C -2.72632 0.53471 0.25244 O -2.37866 1.82756 -0.1349 C -0.99646 1.88484 -0.30416 O -3.85782 0.2056 0.46709 O -0.42605 2.88407 -0.6371 C -3.02952 0.44298 -1.58142 C -1.93149 1.36679 -1.88765 C -0.70002 0.90328 -2.15803 C -2.78215 -0.84592 -1.29502 C -1.36071 -1.35879 -1.24002 C -0.43301 -0.58464 -2.19474 H 0.60877 0.31309 -0.05891 H -1.47093 -1.31009 0.61024 H -3.59194 -1.52403 -1.0344 H -4.04644 0.829 -1.57268 H -2.14091 2.43397 -1.90967 H 0.10693 1.58476 -2.41867 H 0.61476 -0.79944 -1.95384 H -0.58621 -0.94119 -3.22791 H -0.99281 -1.25668 -0.20453 H -1.32301 -2.43027 -1.46917 Add virtual bond connecting atoms H22 and H15 Dist= 1.79D+00. ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.12728 0.76968 -0.76387 C 0.12728 -0.76968 -0.76387 C 1.47987 -1.14876 -0.18061 O 2.20569 0. 0.11274 C 1.47987 1.14876 -0.18061 O 1.92398 -2.24096 0.02928 O 1.92398 2.24096 0.02928 C -0.96714 -0.66963 1.47045 C -0.96714 0.66963 1.47045 C -1.06128 1.2972 0.09699 C -1.06128 -1.2972 0.09699 C -2.36 -0.77841 -0.58381 C -2.36 0.77841 -0.58381 H 0.06229 1.19703 -1.77089 H 0.06229 -1.19703 -1.77089 H -1.03527 -2.38905 0.13046 H -0.90773 -1.27842 2.36808 H -0.90773 1.27842 2.36808 H -1.03527 2.38905 0.13046 H -2.41933 1.17082 -1.60624 H -3.22691 1.16793 -0.04159 H -2.41933 -1.17082 -1.60624 H -3.22691 -1.16793 -0.04159 Iteration 1 RMS(Cart)= 0.10026372 RMS(Int)= 0.75211064 Iteration 2 RMS(Cart)= 0.07827540 RMS(Int)= 0.74559577 Iteration 3 RMS(Cart)= 0.04894520 RMS(Int)= 0.74543401 Iteration 4 RMS(Cart)= 0.02752880 RMS(Int)= 0.74589256 Iteration 5 RMS(Cart)= 0.01881829 RMS(Int)= 0.74566798 Iteration 6 RMS(Cart)= 0.01423588 RMS(Int)= 0.74548780 Iteration 7 RMS(Cart)= 0.00130878 RMS(Int)= 0.74554739 Iteration 8 RMS(Cart)= 0.00032744 RMS(Int)= 0.74558465 Iteration 9 RMS(Cart)= 0.00011452 RMS(Int)= 0.74560094 Iteration 10 RMS(Cart)= 0.00004549 RMS(Int)= 0.74560723 Iteration 11 RMS(Cart)= 0.00001953 RMS(Int)= 0.74560952 Iteration 12 RMS(Cart)= 0.00000874 RMS(Int)= 0.74561033 Iteration 13 RMS(Cart)= 0.00000400 RMS(Int)= 0.74561061 Iteration 14 RMS(Cart)= 0.00000185 RMS(Int)= 0.74561071 Iteration 15 RMS(Cart)= 0.00000086 RMS(Int)= 0.74561075 Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.74561076 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.74561076 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.74561076 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.74561076 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.74561076 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.74561076 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.74561076 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.74561076 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.74561076 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.5240 2.6745 0.1925 0.1505 0.7819 2 2.8179 2.8414 0.0282 0.0235 0.8338 3 4.1652 3.6134 -0.6091 -0.5518 0.9059 4 2.0451 2.0580 0.0129 0.0129 1.0000 5 2.8179 2.8352 0.0282 0.0173 0.6156 6 4.0942 3.4567 -0.5736 -0.6375 1.1115 7 2.0451 2.1591 0.0129 0.1140 8.8420 8 2.6337 2.6539 -0.0033 0.0202 9 2.2635 2.2633 -0.0002 -0.0002 10 2.6337 2.6539 -0.0034 0.0202 11 2.2635 2.2633 -0.0002 -0.0002 12 2.7727 2.6723 -0.1209 -0.1004 0.8303 13 2.5385 2.7009 0.1603 0.1624 1.0133 14 2.0556 2.0541 -0.0014 -0.0014 15 2.5385 2.7098 0.1603 0.1713 1.0683 16 2.0556 2.0541 -0.0014 -0.0014 17 2.8575 2.8772 0.0409 0.0197 0.4814 18 2.0558 2.0603 0.0045 0.0045 19 2.8575 2.8962 0.0409 0.0387 0.9456 20 2.0558 2.0603 0.0045 0.0045 21 2.9101 2.9109 0.0159 0.0008 0.0527 22 2.0856 2.0206 -0.0065 -0.0649 23 2.0718 2.0698 -0.0020 -0.0020 24 2.0718 2.0722 0.0004 0.0004 25 2.0856 2.0767 -0.0089 -0.0089 26 1.7881 3.2336 1.4560 1.4456 0.9928 27 1.8873 1.8664 -0.0323 -0.0209 0.6471 28 1.8282 1.8853 0.0439 0.0571 1.3025 29 2.2658 2.2472 -0.1472 -0.0186 0.1266 30 1.1652 1.5564 0.3986 0.3912 0.9813 31 2.1301 2.0367 -0.1231 -0.0934 0.7582 32 1.6628 1.7188 0.1222 0.0560 0.4580 33 1.8873 1.8792 -0.0323 -0.0081 0.2520 34 2.0246 1.9951 -0.0543 -0.0294 0.5414 35 2.2658 2.1999 -0.1472 -0.0659 0.4476 36 1.1544 1.5133 0.4041 0.3589 0.8883 37 2.1301 2.0640 -0.1231 -0.0661 0.5364 38 1.5067 1.6714 0.2003 0.1647 0.8226 39 1.8772 1.8712 0.0199 -0.0060 -0.3043 40 2.2643 2.2602 -0.0097 -0.0042 41 2.1416 2.1507 -0.0102 0.0091 -0.8905 42 1.8958 1.9304 0.0247 0.0347 1.4022 43 1.8772 1.8757 0.0199 -0.0015 -0.0745 44 2.2644 2.2641 -0.0097 -0.0002 45 2.1416 2.1406 -0.0102 -0.0010 0.0995 46 2.1069 2.0480 -0.0542 -0.0589 1.0866 47 2.0690 2.1119 0.0484 0.0429 0.8865 48 2.1071 2.1161 0.0059 0.0090 49 2.1069 2.0677 -0.0542 -0.0392 0.7235 50 2.0690 2.1134 0.0484 0.0444 0.9186 51 2.1071 2.1016 0.0059 -0.0054 52 1.5361 1.6451 0.1767 0.1090 0.6167 53 1.4077 1.6381 0.2244 0.2304 1.0264 54 1.8297 1.8885 0.0423 0.0588 1.3900 55 2.1017 2.1041 -0.1073 0.0024 -0.0226 56 2.1084 2.0429 -0.0711 -0.0655 0.9218 57 2.0710 2.0190 -0.0624 -0.0520 0.8334 58 1.5849 1.7141 0.1523 0.1292 0.8482 59 1.0407 1.4301 0.4079 0.3894 0.9546 60 2.0245 1.9395 -0.0551 -0.0850 1.5418 61 2.1017 2.1188 -0.1073 0.0171 -0.1596 62 2.1084 2.0741 -0.0711 -0.0343 0.4818 63 2.0710 2.0099 -0.0624 -0.0611 0.9782 64 1.9533 2.0115 -0.0212 0.0582 -2.7428 65 1.8924 1.9296 0.0094 0.0372 66 1.9350 1.8497 -0.0161 -0.0853 5.2901 67 1.9117 1.8353 0.0125 -0.0764 -6.1143 68 1.9188 1.9296 0.0080 0.0108 69 1.8495 1.9076 0.0087 0.0582 70 1.9533 1.9107 -0.0212 -0.0425 2.0050 71 1.9350 1.9231 -0.0119 -0.0119 1.0002 72 1.8924 1.9360 0.0052 0.0436 73 1.9188 1.9064 0.0090 -0.0124 74 1.9117 1.8964 0.0115 -0.0153 -1.3255 75 1.8495 1.8906 0.0087 0.0412 76 1.2879 1.5233 0.1386 0.2353 1.6985 77 2.2578 1.9482 -0.3378 -0.3096 0.9167 78 0.0000 0.0368 0.0000 0.0368 79 1.2516 1.6854 0.4280 0.4338 1.0136 80 -3.1416 -2.5432 0.5496 0.5984 1.0888 81 -1.2206 -1.6173 -0.4435 -0.3968 0.8946 82 0.0310 0.0313 -0.0155 0.0003 -0.0189 83 1.9210 2.0859 0.1061 0.1649 1.5541 84 3.1416 2.6172 -0.5496 -0.5244 0.9541 85 -1.8900 -2.0174 -0.1216 -0.1273 1.0474 86 0.0000 0.0372 0.0000 0.0372 87 0.0000 -0.0573 0.0069 -0.0573 88 -3.1416 -3.1196 0.0090 0.0220 89 1.7222 1.8381 0.1839 0.1159 0.6302 90 -1.4194 -1.2241 0.1860 0.1952 1.0494 91 3.1416 -2.7158 -2.6149 -5.8574 2.2400 92 0.0000 0.5051 0.5288 0.5051 0.9552 93 0.9837 0.9752 -0.0175 -0.0086 0.4880 94 -1.1329 -1.1378 0.0286 -0.0049 -0.1702 95 3.1024 3.0747 -0.0010 -0.0276 96 -0.8266 -0.9021 -0.1228 -0.0755 0.6147 97 -2.9432 -3.0150 -0.0767 -0.0718 0.9359 98 1.2920 1.1975 -0.1062 -0.0946 0.8900 99 -2.9682 -2.9420 3.0439 0.0261 0.0086 100 1.1984 1.2282 -0.0516 0.0298 -0.5779 101 -0.8495 -0.8425 -0.0812 0.0071 -0.0871 102 0.0000 -0.0040 -0.0069 -0.0040 103 3.1416 -3.0950 -0.0090 -6.2366 104 -1.9385 -2.0022 -0.0758 -0.0636 0.8399 105 1.2031 1.1900 -0.0779 -0.0131 0.1677 106 3.1416 2.6268 -0.5267 -0.5148 0.9774 107 0.0000 -0.4642 -0.5288 -0.4642 0.8778 108 -0.9940 -0.9951 0.0227 -0.0011 -0.0505 109 1.1938 1.1123 -0.0590 -0.0816 1.3822 110 3.1038 3.1007 -3.1021 -0.0031 0.0010 111 0.7405 0.8883 0.1659 0.1478 0.8914 112 2.9283 2.9957 0.0842 0.0674 0.8007 113 -1.4449 -1.2990 0.1827 0.1459 0.7986 114 2.9670 2.9494 -3.0433 -0.0176 0.0058 115 -1.1283 -1.2264 0.0166 -0.0981 -5.9085 116 0.7816 0.7620 0.1151 -0.0196 -0.1700 117 -0.9099 -1.1544 -0.3260 -0.2445 0.7501 118 2.2317 2.6012 0.2419 0.3694 1.5276 119 0.0000 -0.0336 0.0119 -0.0336 -2.8305 120 3.1416 3.0614 -3.1278 -0.0802 0.0256 121 0.0000 0.0562 -0.0119 0.0562 -4.7431 122 3.1416 3.1254 -0.0138 -0.0162 1.1735 123 0.2400 0.1893 -0.1200 -0.0506 0.4220 124 -2.9218 -2.9222 3.0305 -0.0003 -0.0001 125 -2.9218 -3.0791 -0.1087 -0.1573 1.4467 126 0.1996 0.0926 -0.0998 -0.1070 1.0721 127 0.9885 0.9621 0.0048 -0.0264 128 0.0341 -0.5308 -0.5203 -0.5648 1.0856 129 3.1047 3.0509 0.0067 -0.0538 130 -2.1325 -2.0524 -0.0066 0.0801 131 -3.0869 2.7380 2.6099 5.8249 2.2319 132 -0.0163 0.0365 -0.0047 0.0528 133 -1.3265 -1.1990 0.1642 0.1275 0.7764 134 0.0341 0.4944 0.4862 0.4603 0.9467 135 3.1047 3.1131 -3.1114 0.0084 -0.0027 136 1.8358 1.9127 0.1550 0.0770 0.4964 137 -3.0869 -2.6771 0.4770 0.4098 0.8590 138 -0.0163 -0.0584 0.0210 -0.0421 -2.0054 139 0.9087 0.9160 0.0819 0.0073 0.0896 140 -1.2406 -1.1810 0.0930 0.0596 0.6406 141 3.0192 3.0087 -3.0553 -0.0105 0.0034 142 -0.5244 -0.7813 -0.2147 -0.2570 1.1970 143 -2.6736 -2.8783 -0.2035 -0.2047 1.0057 144 1.5862 1.3114 -0.2103 -0.2748 1.3066 145 2.6867 2.8764 -2.9055 0.1897 -0.0653 146 0.5374 0.7794 0.2472 0.2419 0.9786 147 -1.4859 -1.3141 0.2404 0.1718 0.7147 148 -1.7640 -1.4633 0.3458 0.3007 0.8697 149 0.3465 0.6146 0.3540 0.2681 0.7574 150 2.3699 2.6799 0.3608 0.3100 0.8593 151 -0.5243 0.1901 0.7390 0.7145 0.9668 152 1.5862 2.2681 0.7472 0.6819 0.9125 153 -2.6736 -1.9498 0.7540 0.7238 0.9599 154 2.6867 2.9068 0.2188 0.2200 1.0057 155 -1.4859 -1.2985 0.2270 0.1874 0.8256 156 0.5375 0.7668 0.2338 0.2293 0.9809 157 0.7356 0.4167 -0.3678 -0.3189 0.8670 158 2.8940 2.5239 -0.3912 -0.3701 0.9461 159 -1.3637 -1.7001 -0.3681 -0.3364 0.9139 160 -1.3637 -1.7127 -0.3739 -0.3490 0.9334 161 0.7947 0.3944 -0.3973 -0.4003 1.0074 162 2.8201 2.4536 -0.3742 -0.3665 0.9794 163 2.8940 2.5134 -0.3971 -0.3806 0.9584 164 -1.2308 -1.6626 -0.4205 -0.4318 1.0270 165 0.7947 0.3966 -0.3973 -0.3980 1.0018 166 0.5507 -0.1290 -0.5422 -0.6798 1.2537 167 2.6868 2.0527 -0.5546 -0.6341 1.1435 168 -1.5274 -2.1587 -0.5329 -0.6313 1.1846 169 -1.6007 -0.7955 0.7830 0.8053 1.0285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4153 1.3356 1.5394 calculate D2E/DX2 analyti! ! R2 R(1,5) 1.5036 1.4912 1.521 calculate D2E/DX2 analyti! ! R3 R(1,10) 1.9121 2.2041 1.5595 calculate D2E/DX2 analyti! ! R4 R(1,14) 1.0891 1.0822 1.0959 calculate D2E/DX2 analyti! ! R5 R(2,3) 1.5003 1.4912 1.521 calculate D2E/DX2 analyti! ! R6 R(2,11) 1.8292 2.1666 1.5595 calculate D2E/DX2 analyti! ! R7 R(2,15) 1.1426 1.0822 1.0959 calculate D2E/DX2 analyti! ! R8 R(3,4) 1.4044 1.3937 1.3902 calculate D2E/DX2 analyti! ! R9 R(3,6) 1.1977 1.1978 1.1976 calculate D2E/DX2 analyti! ! R10 R(4,5) 1.4044 1.3937 1.3902 calculate D2E/DX2 analyti! ! R11 R(5,7) 1.1977 1.1978 1.1976 calculate D2E/DX2 analyti! ! R12 R(8,9) 1.4141 1.4673 1.3393 calculate D2E/DX2 analyti! ! R13 R(8,11) 1.4293 1.3433 1.513 calculate D2E/DX2 analyti! ! R14 R(8,17) 1.087 1.0878 1.0862 calculate D2E/DX2 analyti! ! R15 R(9,10) 1.4339 1.3433 1.513 calculate D2E/DX2 analyti! ! R16 R(9,18) 1.087 1.0878 1.0862 calculate D2E/DX2 analyti! ! R17 R(10,13) 1.5226 1.5121 1.5554 calculate D2E/DX2 analyti! ! R18 R(10,19) 1.0903 1.0879 1.0927 calculate D2E/DX2 analyti! ! R19 R(11,12) 1.5326 1.5121 1.5554 calculate D2E/DX2 analyti! ! R20 R(11,16) 1.0903 1.0879 1.0927 calculate D2E/DX2 analyti! ! R21 R(12,13) 1.5404 1.5399 1.5568 calculate D2E/DX2 analyti! ! R22 R(12,22) 1.0693 1.1036 1.0968 calculate D2E/DX2 analyti! ! R23 R(12,23) 1.0953 1.0964 1.0942 calculate D2E/DX2 analyti! ! R24 R(13,20) 1.0966 1.0964 1.0968 calculate D2E/DX2 analyti! ! R25 R(13,21) 1.0989 1.1036 1.0942 calculate D2E/DX2 analyti! ! R26 R(15,22) 1.7112 0.9462 2.4872 calculate D2E/DX2 analyti! ! A1 A(2,1,5) 106.9368 108.1346 104.4325 calculate D2E/DX2 analyti! ! A2 A(2,1,10) 108.0187 104.7463 109.7712 calculate D2E/DX2 analyti! ! A3 A(2,1,14) 128.7526 129.8201 112.9524 calculate D2E/DX2 analyti! ! A4 A(5,1,10) 89.1747 66.7621 112.4434 calculate D2E/DX2 analyti! ! A5 A(5,1,14) 116.6962 122.0453 107.9344 calculate D2E/DX2 analyti! ! A6 A(10,1,14) 98.4778 95.2697 109.2773 calculate D2E/DX2 analyti! ! A7 A(1,2,3) 107.6682 108.1346 104.4325 calculate D2E/DX2 analyti! ! A8 A(1,2,11) 114.3131 115.9989 109.7712 calculate D2E/DX2 analyti! ! A9 A(1,2,15) 126.0452 129.82 112.9524 calculate D2E/DX2 analyti! ! A10 A(3,2,11) 86.7061 66.1398 112.4434 calculate D2E/DX2 analyti! ! A11 A(3,2,15) 118.2607 122.0454 107.9344 calculate D2E/DX2 analyti! ! A12 A(11,2,15) 95.7666 86.3273 109.2773 calculate D2E/DX2 analyti! ! A13 A(2,3,4) 107.2098 107.5561 109.8324 calculate D2E/DX2 analyti! ! A14 A(2,3,6) 129.4979 129.7372 128.6309 calculate D2E/DX2 analyti! ! A15 A(4,3,6) 123.2278 122.7067 121.5362 calculate D2E/DX2 analyti! ! A16 A(3,4,5) 110.6055 108.6188 111.4526 calculate D2E/DX2 analyti! ! A17 A(1,5,4) 107.4711 107.5559 109.8324 calculate D2E/DX2 analyti! ! A18 A(1,5,7) 129.7237 129.7378 128.6309 calculate D2E/DX2 analyti! ! A19 A(4,5,7) 122.6481 122.7063 121.5362 calculate D2E/DX2 analyti! ! A20 A(9,8,11) 117.3428 120.7174 114.5062 calculate D2E/DX2 analyti! ! A21 A(9,8,17) 121.002 118.5454 124.0878 calculate D2E/DX2 analyti! ! A22 A(11,8,17) 121.2444 120.7269 121.4059 calculate D2E/DX2 analyti! ! A23 A(8,9,10) 118.4706 120.7175 114.5061 calculate D2E/DX2 analyti! ! A24 A(8,9,18) 121.0911 118.5454 124.0878 calculate D2E/DX2 analyti! ! A25 A(10,9,18) 120.4157 120.7269 121.4059 calculate D2E/DX2 analyti! ! A26 A(1,10,9) 94.2566 88.0126 108.2628 calculate D2E/DX2 analyti! ! A27 A(1,10,13) 93.8559 80.6574 106.3753 calculate D2E/DX2 analyti! ! A28 A(1,10,19) 108.2023 104.8332 109.6807 calculate D2E/DX2 analyti! ! A29 A(9,10,13) 120.5558 120.417 108.1158 calculate D2E/DX2 analyti! ! A30 A(9,10,19) 117.0475 120.8025 112.6556 calculate D2E/DX2 analyti! ! A31 A(13,10,19) 115.6777 118.6587 111.5043 calculate D2E/DX2 analyti! ! A32 A(2,11,8) 98.2103 90.8074 108.2628 calculate D2E/DX2 analyti! ! A33 A(2,11,12) 81.9406 59.6293 106.3753 calculate D2E/DX2 analyti! ! A34 A(2,11,16) 111.1278 115.997 109.6807 calculate D2E/DX2 analyti! ! A35 A(8,11,12) 121.3987 120.4171 108.1158 calculate D2E/DX2 analyti! ! A36 A(8,11,16) 118.84 120.8025 112.6556 calculate D2E/DX2 analyti! ! A37 A(12,11,16) 115.1595 118.6586 111.5043 calculate D2E/DX2 analyti! ! A38 A(11,12,13) 115.2494 111.9151 109.4839 calculate D2E/DX2 analyti! ! A39 A(11,12,22) 110.5608 108.4279 109.5033 calculate D2E/DX2 analyti! ! A40 A(11,12,23) 105.9816 110.8669 109.0199 calculate D2E/DX2 analyti! ! A41 A(13,12,22) 105.1575 109.5336 110.965 calculate D2E/DX2 analyti! ! A42 A(13,12,23) 110.5587 109.9381 110.8541 calculate D2E/DX2 analyti! ! A43 A(22,12,23) 109.2983 105.9658 106.9613 calculate D2E/DX2 analyti! ! A44 A(10,13,12) 109.4777 111.9153 109.4838 calculate D2E/DX2 analyti! ! A45 A(10,13,20) 110.185 110.867 109.5034 calculate D2E/DX2 analyti! ! A46 A(10,13,21) 110.9259 108.4279 109.0199 calculate D2E/DX2 analyti! ! A47 A(12,13,20) 109.2297 109.9381 110.965 calculate D2E/DX2 analyti! ! A48 A(12,13,21) 108.658 109.5333 110.854 calculate D2E/DX2 analyti! ! A49 A(20,13,21) 108.3258 105.9658 106.9614 calculate D2E/DX2 analyti! ! A50 A(2,15,22) 87.276 73.7921 89.6693 calculate D2E/DX2 analyti! ! A51 A(12,22,15) 111.6241 129.3645 90.6596 calculate D2E/DX2 analyti! ! D1 D(5,1,2,3) 2.1074 0.0 0.0 calculate D2E/DX2 analyti! ! D2 D(5,1,2,11) 96.566 71.7091 120.758 calculate D2E/DX2 analyti! ! D3 D(5,1,2,15) -145.714 -180.0 -117.0193 calculate D2E/DX2 analyti! ! D4 D(10,1,2,3) -92.6664 -69.9337 -120.7581 calculate D2E/DX2 analyti! ! D5 D(10,1,2,11) 1.7922 1.7754 -0.0001 calculate D2E/DX2 analyti! ! D6 D(10,1,2,15) 119.5122 110.0663 122.2226 calculate D2E/DX2 analyti! ! D7 D(14,1,2,3) 149.9542 180.0 117.0192 calculate D2E/DX2 analyti! ! D8 D(14,1,2,11) -115.5872 -108.2909 -122.2227 calculate D2E/DX2 analyti! ! D9 D(14,1,2,15) 2.1328 0.0 -0.0001 calculate D2E/DX2 analyti! ! D10 D(2,1,5,4) -3.2849 0.0 0.7902 calculate D2E/DX2 analyti! ! D11 D(2,1,5,7) -178.7397 -180.0 -178.9663 calculate D2E/DX2 analyti! ! D12 D(10,1,5,4) 105.3175 98.6768 119.7513 calculate D2E/DX2 analyti! ! D13 D(10,1,5,7) -70.1373 -81.3232 -60.0052 calculate D2E/DX2 analyti! ! D14 D(14,1,5,4) -155.6039 180.0 -119.6431 calculate D2E/DX2 analyti! ! D15 D(14,1,5,7) 28.9413 0.0 60.6004 calculate D2E/DX2 analyti! ! D16 D(2,1,10,9) 55.872 56.3619 54.3542 calculate D2E/DX2 analyti! ! D17 D(2,1,10,13) -65.1894 -64.9109 -61.6377 calculate D2E/DX2 analyti! ! D18 D(2,1,10,19) 176.1689 177.752 177.6402 calculate D2E/DX2 analyti! ! D19 D(5,1,10,9) -51.6869 -47.3623 -61.433 calculate D2E/DX2 analyti! ! D20 D(5,1,10,13) -172.7483 -168.6351 -177.425 calculate D2E/DX2 analyti! ! D21 D(5,1,10,19) 68.6099 74.0278 61.8529 calculate D2E/DX2 analyti! ! D22 D(14,1,10,9) -168.5669 -170.0651 178.7377 calculate D2E/DX2 analyti! ! D23 D(14,1,10,13) 70.3717 68.6621 62.7457 calculate D2E/DX2 analyti! ! D24 D(14,1,10,19) -48.27 -48.675 -57.9764 calculate D2E/DX2 analyti! ! D25 D(1,2,3,4) -0.2284 0.0 -0.7901 calculate D2E/DX2 analyti! ! D26 D(1,2,3,6) -177.3311 180.0 178.9663 calculate D2E/DX2 analyti! ! D27 D(11,2,3,4) -114.7154 -111.0699 -119.7513 calculate D2E/DX2 analyti! ! D28 D(11,2,3,6) 68.1818 68.9301 60.0051 calculate D2E/DX2 analyti! ! D29 D(15,2,3,4) 150.5049 180.0 119.6431 calculate D2E/DX2 analyti! ! D30 D(15,2,3,6) -26.5978 0.0 -60.6005 calculate D2E/DX2 analyti! ! D31 D(1,2,11,8) -57.0168 -56.9512 -54.3541 calculate D2E/DX2 analyti! ! D32 D(1,2,11,12) 63.7273 68.4023 61.6377 calculate D2E/DX2 analyti! ! D33 D(1,2,11,16) 177.6565 177.8331 -177.6402 calculate D2E/DX2 analyti! ! D34 D(3,2,11,8) 50.8972 42.4263 61.4331 calculate D2E/DX2 analyti! ! D35 D(3,2,11,12) 171.6414 167.7798 177.425 calculate D2E/DX2 analyti! ! D36 D(3,2,11,16) -74.4295 -82.7894 -61.8529 calculate D2E/DX2 analyti! ! D37 D(15,2,11,8) 168.9879 169.9985 -178.7376 calculate D2E/DX2 analyti! ! D38 D(15,2,11,12) -70.268 -64.648 -62.7457 calculate D2E/DX2 analyti! ! D39 D(15,2,11,16) 43.6612 44.7828 57.9764 calculate D2E/DX2 analyti! ! D40 D(1,2,15,22) -66.141 -52.1313 -89.4844 calculate D2E/DX2 analyti! ! D41 D(3,2,15,22) 149.0364 127.8687 155.5827 calculate D2E/DX2 analyti! ! D42 D(2,3,4,5) -1.9233 0.0 1.3589 calculate D2E/DX2 analyti! ! D43 D(6,3,4,5) 175.4043 180.0 -178.4178 calculate D2E/DX2 analyti! ! D44 D(3,4,5,1) 3.2228 0.0 -1.359 calculate D2E/DX2 analyti! ! D45 D(3,4,5,7) 179.0717 180.0 178.4179 calculate D2E/DX2 analyti! ! D46 D(11,8,9,10) 10.8479 13.7487 0.0 calculate D2E/DX2 analyti! ! D47 D(11,8,9,18) -167.4272 -167.4074 179.8656 calculate D2E/DX2 analyti! ! D48 D(17,8,9,10) -176.4192 -167.4076 -179.8657 calculate D2E/DX2 analyti! ! D49 D(17,8,9,18) 5.3057 11.4362 -0.0001 calculate D2E/DX2 analyti! ! D50 D(9,8,11,2) 55.1218 56.6363 57.1866 calculate D2E/DX2 analyti! ! D51 D(9,8,11,12) -30.4112 1.9514 -57.6686 calculate D2E/DX2 analyti! ! D52 D(9,8,11,16) 174.8048 177.8855 178.6556 calculate D2E/DX2 analyti! ! D53 D(17,8,11,2) -117.5924 -122.182 -122.9437 calculate D2E/DX2 analyti! ! D54 D(17,8,11,12) 156.8746 -176.8669 122.2011 calculate D2E/DX2 analyti! ! D55 D(17,8,11,16) 2.0906 -0.9327 -1.4747 calculate D2E/DX2 analyti! ! D56 D(8,9,10,1) -68.6971 -76.0002 -57.1867 calculate D2E/DX2 analyti! ! D57 D(8,9,10,13) 28.3248 1.9516 57.6685 calculate D2E/DX2 analyti! ! D58 D(8,9,10,19) 178.3669 177.8862 -178.6556 calculate D2E/DX2 analyti! ! D59 D(18,9,10,1) 109.5901 105.1812 122.9437 calculate D2E/DX2 analyti! ! D60 D(18,9,10,13) -153.388 -176.8669 -122.2011 calculate D2E/DX2 analyti! ! D61 D(18,9,10,19) -3.3459 -0.9323 1.4748 calculate D2E/DX2 analyti! ! D62 D(1,10,13,12) 52.483 52.0627 61.4487 calculate D2E/DX2 analyti! ! D63 D(1,10,13,20) -67.6648 -71.0801 -60.418 calculate D2E/DX2 analyti! ! D64 D(1,10,13,21) 172.3865 172.9883 -177.1265 calculate D2E/DX2 analyti! ! D65 D(9,10,13,12) -44.7658 -30.0431 -54.6421 calculate D2E/DX2 analyti! ! D66 D(9,10,13,20) -164.9136 -153.186 -176.5087 calculate D2E/DX2 analyti! ! D67 D(9,10,13,21) 75.1377 90.8825 66.7828 calculate D2E/DX2 analyti! ! D68 D(19,10,13,12) 164.8038 153.9362 -179.0097 calculate D2E/DX2 analyti! ! D69 D(19,10,13,20) 44.656 30.7934 59.1236 calculate D2E/DX2 analyti! ! D70 D(19,10,13,21) -75.2927 -85.1382 -57.5849 calculate D2E/DX2 analyti! ! D71 D(2,11,12,13) -83.8404 -101.0708 -61.4486 calculate D2E/DX2 analyti! ! D72 D(2,11,12,22) 35.2155 19.8551 60.4181 calculate D2E/DX2 analyti! ! D73 D(2,11,12,23) 153.548 135.7866 177.1264 calculate D2E/DX2 analyti! ! D74 D(8,11,12,13) 10.8947 -30.0428 54.6421 calculate D2E/DX2 analyti! ! D75 D(8,11,12,22) 129.9506 90.883 176.5088 calculate D2E/DX2 analyti! ! D76 D(8,11,12,23) -111.7169 -153.1854 -66.7829 calculate D2E/DX2 analyti! ! D77 D(16,11,12,13) 166.5448 153.9369 179.0098 calculate D2E/DX2 analyti! ! D78 D(16,11,12,22) -74.3993 -85.1372 -59.1235 calculate D2E/DX2 analyti! ! D79 D(16,11,12,23) 43.9332 30.7943 57.5848 calculate D2E/DX2 analyti! ! D80 D(11,12,13,10) 23.8764 42.1467 0.0 calculate D2E/DX2 analyti! ! D81 D(11,12,13,20) 144.6066 165.8134 120.9848 calculate D2E/DX2 analyti! ! D82 D(11,12,13,21) -97.4076 -78.1361 -120.3118 calculate D2E/DX2 analyti! ! D83 D(22,12,13,10) -98.1328 -78.1362 -120.9849 calculate D2E/DX2 analyti! ! D84 D(22,12,13,20) 22.5974 45.5305 -0.0001 calculate D2E/DX2 analyti! ! D85 D(22,12,13,21) 140.5833 161.581 118.7033 calculate D2E/DX2 analyti! ! D86 D(23,12,13,10) 144.0087 165.8131 120.3118 calculate D2E/DX2 analyti! ! D87 D(23,12,13,20) -95.2611 -70.5202 -118.7033 calculate D2E/DX2 analyti! ! D88 D(23,12,13,21) 22.7247 45.5304 0.0 calculate D2E/DX2 analyti! ! D89 D(11,12,22,15) -7.3933 31.5556 -30.5796 calculate D2E/DX2 analyti! ! D90 D(13,12,22,15) 117.6092 153.943 90.3939 calculate D2E/DX2 analyti! ! D91 D(23,12,22,15) -123.683 -87.512 -148.5802 calculate D2E/DX2 analyti! ! D92 D(2,15,22,12) -45.5763 -91.716 -1.9901 calculate D2E/DX2 analyti! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.570888 0.653775 -0.153832 2 6 0 -1.647199 -0.170723 0.252066 3 6 0 -2.817601 0.720551 0.546705 4 8 0 -2.402772 2.041845 0.313520 5 6 0 -1.050584 2.075975 -0.064207 6 8 0 -3.906437 0.437315 0.957360 7 8 0 -0.479649 3.094554 -0.330574 8 6 0 -3.009047 0.394962 -1.738115 9 6 0 -1.963396 1.274766 -2.101856 10 6 0 -0.615184 0.788123 -2.060735 11 6 0 -2.641949 -0.844041 -1.127444 12 6 0 -1.315950 -1.536509 -1.460713 13 6 0 -0.318938 -0.689965 -2.274423 14 1 0 0.498449 0.489334 -0.029261 15 1 0 -1.560693 -1.156581 0.823093 16 1 0 -3.429122 -1.502590 -0.759490 17 1 0 -4.049341 0.701955 -1.809483 18 1 0 -2.168179 2.305492 -2.379731 19 1 0 0.170340 1.477194 -2.371945 20 1 0 0.702050 -0.922175 -1.948703 21 1 0 -0.412837 -0.959669 -3.335587 22 1 0 -0.794014 -1.799185 -0.565204 23 1 0 -1.580829 -2.448662 -2.006105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415272 0.000000 3 C 2.354343 1.500341 0.000000 4 O 2.345412 2.338830 1.404378 0.000000 5 C 1.503593 2.345981 2.309272 1.404370 0.000000 6 O 3.522427 2.443626 1.197675 2.291300 3.447420 7 O 2.448871 3.516345 3.445509 2.285050 1.197674 8 C 2.919171 2.476984 2.315828 2.699814 3.076256 9 C 2.473763 2.780354 2.837550 2.572061 2.372166 10 C 1.912143 2.708042 3.413788 3.225581 2.415420 11 C 2.735080 1.829189 2.298168 3.234489 3.491333 12 C 2.657141 2.215560 3.373277 4.139287 3.882098 13 C 2.523097 2.901213 4.023883 4.301464 3.615353 14 H 1.089055 2.262438 3.373632 3.308304 2.217691 15 H 2.282868 1.142573 2.275925 3.346445 3.390713 16 H 3.631285 2.443842 2.649993 3.842885 4.352814 17 H 3.852679 3.283571 2.658787 3.002272 3.731818 18 H 3.199083 3.650947 3.390842 2.716273 2.581346 19 H 2.479408 3.592285 4.244858 3.761842 2.678590 20 H 2.706576 3.305607 4.616661 4.852112 3.951196 21 H 3.570959 3.875222 4.866028 5.126881 4.508191 22 H 2.497203 2.011901 3.417648 4.256027 3.915825 23 H 3.751801 3.208232 4.253276 5.120636 4.952218 6 7 8 9 10 6 O 0.000000 7 O 4.523558 0.000000 8 C 2.841247 3.958134 0.000000 9 C 3.719615 2.941186 1.414125 0.000000 10 C 4.479320 2.886425 2.447293 1.433942 0.000000 11 C 2.754489 4.563230 1.429269 2.428838 2.764556 12 C 4.056313 4.839768 2.583430 2.955252 2.501002 13 C 4.958360 4.257577 2.949810 2.567915 1.522553 14 H 4.514328 2.799043 3.902771 3.312587 2.335880 15 H 2.839199 4.535610 3.326380 3.824780 3.604487 16 H 2.634129 5.478786 2.175977 3.415260 3.854718 17 H 2.783141 4.544712 1.086991 2.182833 3.444414 18 H 4.200929 2.769981 2.183771 1.086990 2.194530 19 H 5.365233 2.684312 3.417817 2.160267 1.090283 20 H 5.615298 4.488749 3.943532 3.457543 2.161660 21 H 5.708433 5.046910 3.335754 2.986474 2.172780 22 H 4.123992 4.909435 3.331122 3.630141 2.993786 23 H 4.745466 5.894680 3.193404 3.744255 3.378200 11 12 13 14 15 11 C 0.000000 12 C 1.532596 0.000000 13 C 2.595319 1.540388 0.000000 14 H 3.584131 3.073294 2.664511 0.000000 15 H 2.251974 2.328092 3.369613 2.770490 0.000000 16 H 1.090284 2.226737 3.553678 4.463946 2.472917 17 H 2.199099 3.550181 4.008680 4.888435 4.071607 18 H 3.422315 4.041269 3.521867 3.991747 4.755321 19 H 3.853035 3.481638 2.223844 2.563530 4.487930 20 H 3.444256 2.165148 1.096555 2.391248 3.585779 21 H 3.139779 2.159517 1.098921 3.723150 4.318677 22 H 2.154827 1.069277 2.092246 2.682352 1.711171 23 H 2.114907 1.095280 2.181142 4.106474 3.110344 16 17 18 19 20 16 H 0.000000 17 H 2.519360 0.000000 18 H 4.326274 2.536787 0.000000 19 H 4.943202 4.327016 2.480889 0.000000 20 H 4.337937 5.023236 4.340718 2.493756 0.000000 21 H 4.003625 4.279504 3.828337 2.684587 1.779839 22 H 2.658855 4.289649 4.693528 3.863799 2.218428 23 H 2.421836 4.007319 4.804848 4.314253 2.746816 21 22 23 21 H 0.000000 22 H 2.919779 0.000000 23 H 2.312754 1.765530 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 -0.030557 -0.737765 -1.060725 2 6 0 0.020688 0.676527 -1.048613 3 6 0 -1.168428 1.168682 -0.277374 4 8 0 -1.890259 0.038368 0.139310 5 6 0 -1.286988 -1.136759 -0.337553 6 8 0 -1.527118 2.291467 -0.064961 7 8 0 -1.716864 -2.228009 -0.095059 8 6 0 0.379606 0.777994 1.400128 9 6 0 0.252858 -0.630428 1.394404 10 6 0 0.993261 -1.379442 0.421279 11 6 0 1.048307 1.381466 0.290413 12 6 0 2.158730 0.646658 -0.468449 13 6 0 2.310588 -0.847572 -0.126380 14 1 0 0.336761 -1.426748 -1.819949 15 1 0 0.440660 1.341192 -1.877658 16 1 0 1.084782 2.469269 0.226591 17 1 0 -0.117005 1.381757 2.155374 18 1 0 -0.410658 -1.137141 2.090490 19 1 0 0.899711 -2.465173 0.455231 20 1 0 2.594031 -1.398236 -1.031289 21 1 0 3.116372 -0.958957 0.612493 22 1 0 1.976189 0.675227 -1.521641 23 1 0 3.084694 1.188024 -0.246749 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2475003 1.0999286 0.7656286 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 857.9875227369 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 6.19D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.611120641 A.U. after 16 cycles NFock= 16 Conv=0.46D-08 -V/T= 2.0084 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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. 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=274641655. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.36D+02 4.07D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 2.67D+01 5.46D-01. 69 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 4.18D-01 1.15D-01. 69 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.47D-03 6.46D-03. 69 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 4.66D-06 2.10D-04. 58 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 5.05D-09 8.95D-06. 9 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.26D-12 2.30D-07. 3 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 3.73D-15 5.24D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 415 with 72 vectors. Isotropic polarizability for W= 0.000000 100.64 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20302 -19.14533 -19.13955 -10.32845 -10.32488 Alpha occ. eigenvalues -- -10.23823 -10.23422 -10.23360 -10.23160 -10.21308 Alpha occ. eigenvalues -- -10.20671 -10.20459 -10.20296 -1.12293 -1.06084 Alpha occ. eigenvalues -- -1.02222 -0.89886 -0.80037 -0.78844 -0.77685 Alpha occ. eigenvalues -- -0.68027 -0.64391 -0.62613 -0.61796 -0.58075 Alpha occ. eigenvalues -- -0.54058 -0.51282 -0.50213 -0.48889 -0.46968 Alpha occ. eigenvalues -- -0.45872 -0.44271 -0.44103 -0.43516 -0.42799 Alpha occ. eigenvalues -- -0.41726 -0.41465 -0.39651 -0.37094 -0.36121 Alpha occ. eigenvalues -- -0.34826 -0.34072 -0.31863 -0.29704 -0.28029 Alpha occ. eigenvalues -- -0.25048 -0.24039 Alpha virt. eigenvalues -- -0.02636 -0.02221 -0.01413 0.04818 0.06149 Alpha virt. eigenvalues -- 0.09604 0.10924 0.11601 0.13233 0.13839 Alpha virt. eigenvalues -- 0.14937 0.15256 0.16674 0.17197 0.19042 Alpha virt. eigenvalues -- 0.20078 0.20660 0.21949 0.22705 0.25215 Alpha virt. eigenvalues -- 0.26825 0.28151 0.31339 0.33699 0.36834 Alpha virt. eigenvalues -- 0.38536 0.41971 0.43142 0.45701 0.47946 Alpha virt. eigenvalues -- 0.48706 0.52339 0.52707 0.53841 0.54885 Alpha virt. eigenvalues -- 0.57328 0.59168 0.60337 0.60901 0.62364 Alpha virt. eigenvalues -- 0.64135 0.65428 0.66773 0.68024 0.68566 Alpha virt. eigenvalues -- 0.69441 0.71543 0.74505 0.76521 0.77105 Alpha virt. eigenvalues -- 0.77295 0.79188 0.81616 0.81724 0.82473 Alpha virt. eigenvalues -- 0.83276 0.83976 0.84778 0.85458 0.86304 Alpha virt. eigenvalues -- 0.87258 0.89617 0.91042 0.91882 0.94341 Alpha virt. eigenvalues -- 0.95024 0.97755 0.99519 1.01969 1.02768 Alpha virt. eigenvalues -- 1.06777 1.07924 1.10040 1.11209 1.12911 Alpha virt. eigenvalues -- 1.15677 1.18431 1.22652 1.24751 1.27908 Alpha virt. eigenvalues -- 1.30545 1.35172 1.40104 1.41185 1.44588 Alpha virt. eigenvalues -- 1.45689 1.47538 1.51445 1.53971 1.56724 Alpha virt. eigenvalues -- 1.58179 1.63148 1.65177 1.65510 1.67912 Alpha virt. eigenvalues -- 1.71329 1.72551 1.74612 1.77198 1.79487 Alpha virt. eigenvalues -- 1.80386 1.80876 1.82440 1.83750 1.85296 Alpha virt. eigenvalues -- 1.86650 1.87303 1.91526 1.93108 1.95046 Alpha virt. eigenvalues -- 1.95806 1.96596 1.98846 1.99376 2.03252 Alpha virt. eigenvalues -- 2.07617 2.09276 2.12708 2.15392 2.17636 Alpha virt. eigenvalues -- 2.19158 2.21747 2.24285 2.26765 2.27797 Alpha virt. eigenvalues -- 2.29433 2.30152 2.32656 2.34605 2.37468 Alpha virt. eigenvalues -- 2.41833 2.43309 2.44904 2.49952 2.50223 Alpha virt. eigenvalues -- 2.54417 2.57105 2.57279 2.62968 2.64839 Alpha virt. eigenvalues -- 2.65499 2.69374 2.70999 2.73581 2.77254 Alpha virt. eigenvalues -- 2.80702 2.83327 2.83841 2.86404 2.89864 Alpha virt. eigenvalues -- 3.01575 3.04603 3.06550 3.14889 3.24582 Alpha virt. eigenvalues -- 4.13827 4.17656 4.26823 4.30315 4.30514 Alpha virt. eigenvalues -- 4.43776 4.45673 4.48898 4.60551 4.64057 Alpha virt. eigenvalues -- 4.69309 4.85153 4.94053 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.575927 0.261575 -0.035868 -0.088928 0.303685 0.003691 2 C 0.261575 5.669961 0.276848 -0.097790 -0.032736 -0.074453 3 C -0.035868 0.276848 4.424804 0.187767 -0.011933 0.593424 4 O -0.088928 -0.097790 0.187767 8.418867 0.190879 -0.058973 5 C 0.303685 -0.032736 -0.011933 0.190879 4.379521 0.000660 6 O 0.003691 -0.074453 0.593424 -0.058973 0.000660 8.030380 7 O -0.076796 0.004096 0.000081 -0.060675 0.598352 -0.000026 8 C -0.052407 -0.055642 -0.010797 -0.017669 -0.002722 -0.012700 9 C -0.036767 -0.056586 -0.000261 -0.005838 -0.015372 -0.000837 10 C 0.189488 -0.027448 -0.000616 -0.009114 -0.031973 0.000079 11 C -0.031236 0.222001 -0.048655 -0.003237 0.002447 -0.012554 12 C -0.037685 -0.095995 0.004825 -0.000225 0.000188 0.000998 13 C -0.046171 -0.019533 -0.000084 0.000054 0.002542 -0.000030 14 H 0.353482 -0.024630 0.003284 0.002363 -0.021611 -0.000028 15 H -0.023941 0.360606 -0.018476 0.001729 0.002408 0.000088 16 H 0.002951 -0.019884 -0.000912 0.000254 -0.000047 0.005740 17 H -0.000060 0.002230 0.000578 -0.001186 0.000063 0.000941 18 H 0.003201 0.000654 -0.000111 -0.002395 0.004267 -0.000001 19 H -0.021521 0.002651 -0.000006 0.000245 -0.001189 0.000001 20 H -0.006334 0.000194 -0.000044 0.000004 0.000427 0.000000 21 H 0.005198 0.000540 0.000069 -0.000001 -0.000114 0.000000 22 H -0.003329 -0.037482 0.004980 -0.000092 -0.000193 -0.000002 23 H 0.001783 0.009574 -0.000319 0.000005 0.000001 -0.000012 7 8 9 10 11 12 1 C -0.076796 -0.052407 -0.036767 0.189488 -0.031236 -0.037685 2 C 0.004096 -0.055642 -0.056586 -0.027448 0.222001 -0.095995 3 C 0.000081 -0.010797 -0.000261 -0.000616 -0.048655 0.004825 4 O -0.060675 -0.017669 -0.005838 -0.009114 -0.003237 -0.000225 5 C 0.598352 -0.002722 -0.015372 -0.031973 0.002447 0.000188 6 O -0.000026 -0.012700 -0.000837 0.000079 -0.012554 0.000998 7 O 8.008747 0.000531 -0.012095 -0.007734 0.000017 -0.000003 8 C 0.000531 4.974636 0.592626 -0.039759 0.464843 -0.024136 9 C -0.012095 0.592626 5.046253 0.448355 -0.037765 -0.027216 10 C -0.007734 -0.039759 0.448355 5.041972 -0.020432 -0.029185 11 C 0.000017 0.464843 -0.037765 -0.020432 5.068897 0.331483 12 C -0.000003 -0.024136 -0.027216 -0.029185 0.331483 5.170264 13 C 0.000499 -0.013210 -0.036143 0.364581 -0.032557 0.358141 14 H 0.000600 0.000834 0.002813 -0.013049 0.001089 -0.001418 15 H -0.000023 0.002725 0.001442 0.001700 -0.019492 -0.026663 16 H 0.000001 -0.032962 0.005316 -0.000023 0.372653 -0.038335 17 H -0.000003 0.377480 -0.042103 0.005320 -0.047807 0.004040 18 H 0.001257 -0.037701 0.372400 -0.047700 0.004806 -0.000054 19 H 0.006860 0.005487 -0.036248 0.368694 0.000063 0.004956 20 H 0.000008 0.000334 0.003935 -0.033530 0.003612 -0.035667 21 H -0.000008 0.002325 -0.002609 -0.035555 -0.000246 -0.034305 22 H -0.000001 0.002719 0.001664 -0.001884 -0.050975 0.395061 23 H 0.000000 -0.000366 0.000728 0.003491 -0.039249 0.353170 13 14 15 16 17 18 1 C -0.046171 0.353482 -0.023941 0.002951 -0.000060 0.003201 2 C -0.019533 -0.024630 0.360606 -0.019884 0.002230 0.000654 3 C -0.000084 0.003284 -0.018476 -0.000912 0.000578 -0.000111 4 O 0.000054 0.002363 0.001729 0.000254 -0.001186 -0.002395 5 C 0.002542 -0.021611 0.002408 -0.000047 0.000063 0.004267 6 O -0.000030 -0.000028 0.000088 0.005740 0.000941 -0.000001 7 O 0.000499 0.000600 -0.000023 0.000001 -0.000003 0.001257 8 C -0.013210 0.000834 0.002725 -0.032962 0.377480 -0.037701 9 C -0.036143 0.002813 0.001442 0.005316 -0.042103 0.372400 10 C 0.364581 -0.013049 0.001700 -0.000023 0.005320 -0.047700 11 C -0.032557 0.001089 -0.019492 0.372653 -0.047807 0.004806 12 C 0.358141 -0.001418 -0.026663 -0.038335 0.004040 -0.000054 13 C 5.034434 -0.002871 0.000820 0.003329 -0.000101 0.003517 14 H -0.002871 0.510205 -0.002241 -0.000040 0.000011 -0.000219 15 H 0.000820 -0.002241 0.514552 -0.001309 -0.000172 0.000008 16 H 0.003329 -0.000040 -0.001309 0.528184 -0.005052 -0.000116 17 H -0.000101 0.000011 -0.000172 -0.005052 0.540303 -0.005033 18 H 0.003517 -0.000219 0.000008 -0.000116 -0.005033 0.531672 19 H -0.039371 -0.001388 -0.000049 0.000004 -0.000099 -0.005605 20 H 0.373939 0.003321 -0.000155 -0.000109 0.000008 -0.000097 21 H 0.366515 0.000141 -0.000036 -0.000039 -0.000014 0.000009 22 H -0.040508 0.000165 -0.002619 0.001216 -0.000143 0.000017 23 H -0.023543 -0.000074 0.001453 -0.003584 -0.000127 0.000013 19 20 21 22 23 1 C -0.021521 -0.006334 0.005198 -0.003329 0.001783 2 C 0.002651 0.000194 0.000540 -0.037482 0.009574 3 C -0.000006 -0.000044 0.000069 0.004980 -0.000319 4 O 0.000245 0.000004 -0.000001 -0.000092 0.000005 5 C -0.001189 0.000427 -0.000114 -0.000193 0.000001 6 O 0.000001 0.000000 0.000000 -0.000002 -0.000012 7 O 0.006860 0.000008 -0.000008 -0.000001 0.000000 8 C 0.005487 0.000334 0.002325 0.002719 -0.000366 9 C -0.036248 0.003935 -0.002609 0.001664 0.000728 10 C 0.368694 -0.033530 -0.035555 -0.001884 0.003491 11 C 0.000063 0.003612 -0.000246 -0.050975 -0.039249 12 C 0.004956 -0.035667 -0.034305 0.395061 0.353170 13 C -0.039371 0.373939 0.366515 -0.040508 -0.023543 14 H -0.001388 0.003321 0.000141 0.000165 -0.000074 15 H -0.000049 -0.000155 -0.000036 -0.002619 0.001453 16 H 0.000004 -0.000109 -0.000039 0.001216 -0.003584 17 H -0.000099 0.000008 -0.000014 -0.000143 -0.000127 18 H -0.005605 -0.000097 0.000009 0.000017 0.000013 19 H 0.541453 -0.002711 -0.000531 -0.000268 -0.000109 20 H -0.002711 0.584869 -0.033840 -0.010081 0.002463 21 H -0.000531 -0.033840 0.577052 0.006040 -0.009471 22 H -0.000268 -0.010081 0.006040 0.621310 -0.039574 23 H -0.000109 0.002463 -0.009471 -0.039574 0.601565 Mulliken charges: 1 1 C -0.239940 2 C -0.268752 3 C 0.631421 4 O -0.456046 5 C 0.632450 6 O -0.476386 7 O -0.463686 8 C -0.124472 9 C -0.165693 10 C -0.125679 11 C -0.127707 12 C -0.272241 13 C -0.254248 14 H 0.189261 15 H 0.207646 16 H 0.182764 17 H 0.170925 18 H 0.177211 19 H 0.178682 20 H 0.149453 21 H 0.158879 22 H 0.153978 23 H 0.142180 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.050679 2 C -0.061106 3 C 0.631421 4 O -0.456046 5 C 0.632450 6 O -0.476386 7 O -0.463686 8 C 0.046454 9 C 0.011519 10 C 0.053003 11 C 0.055057 12 C 0.023918 13 C 0.054083 APT charges: 1 1 C -0.246489 2 C -0.152769 3 C 1.124041 4 O -0.787354 5 C 1.107074 6 O -0.713053 7 O -0.705706 8 C -0.060342 9 C -0.083837 10 C 0.177780 11 C 0.041151 12 C 0.114118 13 C 0.093447 14 H 0.063431 15 H 0.037613 16 H 0.017713 17 H 0.055365 18 H 0.049667 19 H 0.005401 20 H -0.022211 21 H -0.040182 22 H -0.018799 23 H -0.056061 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.183057 2 C -0.115156 3 C 1.124041 4 O -0.787354 5 C 1.107074 6 O -0.713053 7 O -0.705706 8 C -0.004977 9 C -0.034170 10 C 0.183181 11 C 0.058864 12 C 0.039258 13 C 0.031055 Electronic spatial extent (au): = 1670.9652 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.1975 Y= -0.2156 Z= -1.2921 Tot= 5.3601 Quadrupole moment (field-independent basis, Debye-Ang): XX= -80.8969 YY= -81.7107 ZZ= -69.9853 XY= -0.1146 XZ= -1.0394 YZ= 0.3004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.3659 YY= -4.1798 ZZ= 7.5457 XY= -0.1146 XZ= -1.0394 YZ= 0.3004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.9196 YYY= -0.9122 ZZZ= -2.9400 XYY= 25.5247 XXY= 0.7154 XXZ= -4.1256 XZZ= -8.8647 YZZ= 0.1282 YYZ= 1.3417 XYZ= 0.6041 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -985.1096 YYYY= -851.7017 ZZZZ= -352.2451 XXXY= -4.6175 XXXZ= 8.6390 YYYX= 3.0203 YYYZ= 1.2874 ZZZX= -17.0037 ZZZY= 3.2943 XXYY= -329.9126 XXZZ= -220.0909 YYZZ= -177.9311 XXYZ= 0.7158 YYXZ= -3.6883 ZZXY= -0.4079 N-N= 8.579875227369D+02 E-N=-3.143411087627D+03 KE= 6.074890822679D+02 Exact polarizability: 102.586 1.219 113.793 -2.931 0.630 85.555 Approx polarizability: 158.079 4.603 211.319 -1.250 2.132 153.172 Calling FoFJK, ICntrl= 100127 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 0.024410065 0.041337428 -0.027264799 2 6 -0.065471012 -0.029539493 0.047512726 3 6 0.027879341 0.011493329 0.048371768 4 8 0.000932788 0.005101965 0.006984240 5 6 0.000636026 -0.007710435 0.027329703 6 8 -0.008249158 0.005571705 0.002402476 7 8 0.000766718 0.006394336 0.004414817 8 6 0.025974401 0.025111209 -0.053357654 9 6 -0.046140070 -0.037564698 -0.043369423 10 6 0.000125755 -0.011656341 0.031521325 11 6 0.048464672 0.006123393 0.013613963 12 6 -0.003218139 -0.030661756 -0.052991751 13 6 -0.015086917 -0.002873479 -0.014525670 14 1 -0.005621350 -0.003814900 0.008076684 15 1 -0.002047400 0.041306758 -0.003032790 16 1 0.003224717 0.004482363 0.004289576 17 1 0.002691916 0.000792540 0.003904711 18 1 -0.000785199 -0.003263645 -0.001436413 19 1 -0.001301013 0.000749560 0.005220996 20 1 -0.000764693 0.001153048 -0.004263193 21 1 0.002570419 0.004212353 -0.001131416 22 1 0.002453322 -0.021466599 0.001769093 23 1 0.008554812 -0.005278641 -0.004038970 ------------------------------------------------------------------- Cartesian Forces: Max 0.065471012 RMS 0.022464374 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.049496163 RMS 0.013193982 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 -- analytic derivatives used. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- -0.01288 0.00342 0.01112 0.01290 0.01405 Eigenvalues --- 0.01460 0.01507 0.01580 0.01761 0.01808 Eigenvalues --- 0.02339 0.02490 0.02570 0.02935 0.03391 Eigenvalues --- 0.03561 0.03868 0.04099 0.04270 0.04466 Eigenvalues --- 0.04650 0.05194 0.05337 0.05893 0.06160 Eigenvalues --- 0.06956 0.07745 0.08688 0.09932 0.10175 Eigenvalues --- 0.11337 0.11806 0.11834 0.12240 0.14040 Eigenvalues --- 0.14232 0.16335 0.17361 0.21540 0.22206 Eigenvalues --- 0.23004 0.24228 0.24635 0.25819 0.26551 Eigenvalues --- 0.27563 0.29681 0.30749 0.32721 0.33301 Eigenvalues --- 0.33652 0.34139 0.34286 0.34981 0.35467 Eigenvalues --- 0.35620 0.35750 0.36305 0.36634 0.38923 Eigenvalues --- 0.40872 0.92525 0.935381000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R3 R6 D83 D65 D86 1 0.43887 0.27242 -0.20419 0.19833 -0.18013 D85 D67 D89 D84 R26 1 -0.17936 0.17029 -0.16990 -0.16438 0.16280 QST in optimization variable space. Eigenvectors 1 and 8 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.05526 0.05526 0.06714 0.01580 2 R2 0.00764 0.00764 0.00058 0.00342 3 R3 -0.17069 -0.17069 -0.00180 0.01112 4 R4 0.00361 0.00361 0.00255 0.01290 5 R5 0.00746 0.00746 -0.00731 0.01405 6 R6 -0.15653 -0.15653 0.00137 0.01460 7 R7 -0.00073 -0.00073 -0.00017 0.01507 8 R8 -0.00001 -0.00001 -0.00682 -0.01288 9 R9 -0.00005 -0.00005 0.00209 0.01761 10 R10 0.00004 0.00004 -0.00076 0.01808 11 R11 -0.00005 -0.00005 -0.00233 0.02339 12 R12 -0.03626 -0.03626 0.00078 0.02490 13 R13 0.04484 0.04484 0.00412 0.02570 14 R14 -0.00040 -0.00040 -0.00081 0.02935 15 R15 0.04260 0.04260 -0.00360 0.03391 16 R16 -0.00040 -0.00040 0.00447 0.03561 17 R17 0.01122 0.01122 0.00390 0.03868 18 R18 0.00126 0.00126 -0.00566 0.04099 19 R19 0.01702 0.01702 -0.00372 0.04270 20 R20 0.00126 0.00126 -0.00260 0.04466 21 R21 0.00447 0.00447 -0.00340 0.04650 22 R22 -0.00035 -0.00035 0.00109 0.05194 23 R23 -0.00057 -0.00057 0.00523 0.05337 24 R24 0.00010 0.00010 -0.00239 0.05893 25 R25 -0.00249 -0.00249 -0.00025 0.06160 26 R26 0.40235 0.40235 0.00491 0.06956 27 A1 -0.00890 -0.00890 0.00013 0.07745 28 A2 0.01637 0.01637 0.00571 0.08688 29 A3 -0.04054 -0.04054 -0.01403 0.09932 30 A4 0.10994 0.10994 0.00659 0.10175 31 A5 -0.02883 -0.02883 0.00697 0.11337 32 A6 0.03205 0.03205 0.00712 0.11806 33 A7 -0.00878 -0.00878 -0.00647 0.11834 34 A8 -0.01729 -0.01729 -0.01014 0.12240 35 A9 -0.04216 -0.04216 -0.00039 0.14040 36 A10 0.11508 0.11508 -0.00377 0.14232 37 A11 -0.03068 -0.03068 0.01252 0.16335 38 A12 0.05891 0.05891 0.00042 0.17361 39 A13 0.00489 0.00489 0.01011 0.21540 40 A14 -0.00252 -0.00252 -0.00037 0.22206 41 A15 -0.00241 -0.00241 -0.01326 0.23004 42 A16 0.00785 0.00785 -0.00654 0.24228 43 A17 0.00503 0.00503 -0.00603 0.24635 44 A18 -0.00252 -0.00252 0.00489 0.25819 45 A19 -0.00267 -0.00267 -0.00717 0.26551 46 A20 -0.01162 -0.01162 -0.02027 0.27563 47 A21 0.01184 0.01184 -0.00313 0.29681 48 A22 -0.00003 -0.00003 -0.01405 0.30749 49 A23 -0.01468 -0.01468 0.00213 0.32721 50 A24 0.01334 0.01334 -0.00378 0.33301 51 A25 0.00129 0.00129 -0.00134 0.33652 52 A26 0.04219 0.04219 0.03342 0.34139 53 A27 0.06194 0.06194 -0.00715 0.34286 54 A28 0.01330 0.01330 0.00643 0.34981 55 A29 -0.02468 -0.02468 0.00069 0.35467 56 A30 -0.01790 -0.01790 -0.00677 0.35620 57 A31 -0.01771 -0.01771 -0.00876 0.35750 58 A32 0.03431 0.03431 0.00178 0.36305 59 A33 0.11228 0.11228 -0.01654 0.36634 60 A34 -0.01213 -0.01213 0.04566 0.38923 61 A35 -0.02541 -0.02541 0.02063 0.40872 62 A36 -0.01838 -0.01838 0.00281 0.92525 63 A37 -0.01311 -0.01311 0.00544 0.93538 64 A38 -0.00647 -0.00647 0.000001000.00000 65 A39 0.00525 0.00525 0.000001000.00000 66 A40 -0.00373 -0.00373 0.000001000.00000 67 A41 0.00380 0.00380 0.000001000.00000 68 A42 0.00244 0.00244 0.000001000.00000 69 A43 -0.00101 -0.00101 0.000001000.00000 70 A44 -0.00271 -0.00271 0.000001000.00000 71 A45 -0.00319 -0.00319 0.000001000.00000 72 A46 -0.00021 -0.00021 0.000001000.00000 73 A47 -0.00106 -0.00106 0.000001000.00000 74 A48 0.00347 0.00347 0.000001000.00000 75 A49 0.00383 0.00383 0.000001000.00000 76 A50 0.04267 0.04267 0.000001000.00000 77 A51 -0.09074 -0.09074 0.000001000.00000 78 D1 0.00040 0.00040 0.000001000.00000 79 D2 0.12279 0.12279 0.000001000.00000 80 D3 0.15669 0.15669 0.000001000.00000 81 D4 -0.12317 -0.12317 0.000001000.00000 82 D5 -0.00079 -0.00079 0.000001000.00000 83 D6 0.03311 0.03311 0.000001000.00000 84 D7 -0.15717 -0.15717 0.000001000.00000 85 D8 -0.03478 -0.03478 0.000001000.00000 86 D9 -0.00088 -0.00088 0.000001000.00000 87 D10 0.00100 0.00100 0.000001000.00000 88 D11 0.00343 0.00343 0.000001000.00000 89 D12 0.05219 0.05219 0.000001000.00000 90 D13 0.05462 0.05462 0.000001000.00000 91 D14 0.14196 0.14196 0.000001000.00000 92 D15 0.14440 0.14440 0.000001000.00000 93 D16 -0.00405 -0.00405 0.000001000.00000 94 D17 0.00778 0.00778 0.000001000.00000 95 D18 -0.00193 -0.00193 0.000001000.00000 96 D19 -0.03310 -0.03310 0.000001000.00000 97 D20 -0.02128 -0.02128 0.000001000.00000 98 D21 -0.03099 -0.03099 0.000001000.00000 99 D22 -0.02337 -0.02337 0.000001000.00000 100 D23 -0.01155 -0.01155 0.000001000.00000 101 D24 -0.02126 -0.02126 0.000001000.00000 102 D25 -0.00185 -0.00185 0.000001000.00000 103 D26 -0.00102 -0.00102 0.000001000.00000 104 D27 -0.02020 -0.02020 0.000001000.00000 105 D28 -0.01937 -0.01937 0.000001000.00000 106 D29 -0.14901 -0.14901 0.000001000.00000 107 D30 -0.14818 -0.14818 0.000001000.00000 108 D31 0.00225 0.00225 0.000001000.00000 109 D32 -0.01682 -0.01682 0.000001000.00000 110 D33 0.00934 0.00934 0.000001000.00000 111 D34 0.04361 0.04361 0.000001000.00000 112 D35 0.02454 0.02454 0.000001000.00000 113 D36 0.05070 0.05070 0.000001000.00000 114 D37 0.02174 0.02174 0.000001000.00000 115 D38 0.00268 0.00268 0.000001000.00000 116 D39 0.02883 0.02883 0.000001000.00000 117 D40 -0.10152 -0.10152 0.000001000.00000 118 D41 0.06390 0.06390 0.000001000.00000 119 D42 0.00239 0.00239 0.000001000.00000 120 D43 0.00160 0.00160 0.000001000.00000 121 D44 -0.00164 -0.00164 0.000001000.00000 122 D45 -0.00389 -0.00389 0.000001000.00000 123 D46 -0.03191 -0.03191 0.000001000.00000 124 D47 -0.02953 -0.02953 0.000001000.00000 125 D48 -0.03030 -0.03030 0.000001000.00000 126 D49 -0.02792 -0.02792 0.000001000.00000 127 D50 0.00358 0.00358 0.000001000.00000 128 D51 -0.14656 -0.14656 0.000001000.00000 129 D52 0.00430 0.00430 0.000001000.00000 130 D53 0.00106 0.00106 0.000001000.00000 131 D54 -0.14908 -0.14908 0.000001000.00000 132 D55 0.00179 0.00179 0.000001000.00000 133 D56 0.04151 0.04151 0.000001000.00000 134 D57 0.13585 0.13585 0.000001000.00000 135 D58 0.00666 0.00666 0.000001000.00000 136 D59 0.03937 0.03937 0.000001000.00000 137 D60 0.13371 0.13371 0.000001000.00000 138 D61 0.00452 0.00452 0.000001000.00000 139 D62 0.01916 0.01916 0.000001000.00000 140 D63 0.02416 0.02416 0.000001000.00000 141 D64 0.02159 0.02159 0.000001000.00000 142 D65 -0.06406 -0.06406 0.000001000.00000 143 D66 -0.05906 -0.05906 0.000001000.00000 144 D67 -0.06164 -0.06164 0.000001000.00000 145 D68 0.06347 0.06347 0.000001000.00000 146 D69 0.06847 0.06847 0.000001000.00000 147 D70 0.06590 0.06590 0.000001000.00000 148 D71 0.09986 0.09986 0.000001000.00000 149 D72 0.10427 0.10427 0.000001000.00000 150 D73 0.10367 0.10367 0.000001000.00000 151 D74 0.20995 0.20995 0.000001000.00000 152 D75 0.21436 0.21436 0.000001000.00000 153 D76 0.21376 0.21376 0.000001000.00000 154 D77 0.06317 0.06317 0.000001000.00000 155 D78 0.06758 0.06758 0.000001000.00000 156 D79 0.06698 0.06698 0.000001000.00000 157 D80 -0.10257 -0.10257 0.000001000.00000 158 D81 -0.10880 -0.10880 0.000001000.00000 159 D82 -0.10281 -0.10281 0.000001000.00000 160 D83 -0.10799 -0.10799 0.000001000.00000 161 D84 -0.11423 -0.11423 0.000001000.00000 162 D85 -0.10824 -0.10824 0.000001000.00000 163 D86 -0.11018 -0.11018 0.000001000.00000 164 D87 -0.11642 -0.11642 0.000001000.00000 165 D88 -0.11042 -0.11042 0.000001000.00000 166 D89 -0.14603 -0.14603 0.000001000.00000 167 D90 -0.14835 -0.14835 0.000001000.00000 168 D91 -0.14393 -0.14393 0.000001000.00000 169 D92 0.20962 0.20962 0.000001000.00000 RFO step: Lambda0=7.550403079D-02 Lambda=-2.67186305D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.512 Iteration 1 RMS(Cart)= 0.04066888 RMS(Int)= 0.00583711 Iteration 2 RMS(Cart)= 0.00550245 RMS(Int)= 0.00134813 Iteration 3 RMS(Cart)= 0.00002936 RMS(Int)= 0.00134793 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00134793 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67448 0.03316 0.00000 0.01616 0.01538 2.68985 R2 2.84138 0.00386 0.00000 0.00153 0.00149 2.84287 R3 3.61343 0.03911 0.00000 -0.01201 -0.01396 3.59947 R4 2.05802 -0.00402 0.00000 -0.00318 -0.00318 2.05483 R5 2.83523 0.01041 0.00000 -0.00039 -0.00020 2.83503 R6 3.45667 0.04357 0.00000 0.02576 0.02712 3.48378 R7 2.15915 -0.02790 0.00000 -0.02441 -0.02826 2.13089 R8 2.65389 -0.00392 0.00000 -0.00546 -0.00560 2.64829 R9 2.26328 0.00701 0.00000 -0.00088 -0.00088 2.26240 R10 2.65387 -0.00718 0.00000 -0.00815 -0.00841 2.64546 R11 2.26328 0.00482 0.00000 0.00038 0.00038 2.26366 R12 2.67231 -0.04950 0.00000 -0.03081 -0.03058 2.64173 R13 2.70093 0.01804 0.00000 0.00431 0.00448 2.70540 R14 2.05412 -0.00261 0.00000 0.00006 0.00006 2.05418 R15 2.70976 0.00473 0.00000 0.00572 0.00585 2.71561 R16 2.05411 -0.00258 0.00000 0.00019 0.00019 2.05430 R17 2.87721 0.00991 0.00000 0.00592 0.00622 2.88343 R18 2.06034 -0.00195 0.00000 -0.00208 -0.00208 2.05826 R19 2.89619 -0.00111 0.00000 -0.00334 -0.00445 2.89173 R20 2.06034 -0.00359 0.00000 -0.00215 -0.00215 2.05819 R21 2.91091 -0.01003 0.00000 -0.01664 -0.01551 2.89540 R22 2.02064 0.00875 0.00000 0.00863 0.01035 2.03099 R23 2.06978 0.00434 0.00000 -0.00028 -0.00028 2.06950 R24 2.07219 -0.00222 0.00000 0.00031 0.00031 2.07249 R25 2.07666 -0.00016 0.00000 0.00051 0.00051 2.07717 R26 3.23364 0.02811 0.00000 -0.25912 -0.25663 2.97702 A1 1.86640 -0.00614 0.00000 -0.00775 -0.00757 1.85883 A2 1.88528 -0.00784 0.00000 0.00063 0.00037 1.88565 A3 2.24716 0.00389 0.00000 0.01174 0.01143 2.25859 A4 1.55639 0.03799 0.00000 -0.02036 -0.01997 1.53643 A5 2.03673 -0.00685 0.00000 0.01592 0.01541 2.05215 A6 1.71876 -0.00753 0.00000 -0.01796 -0.01800 1.70076 A7 1.87916 -0.01066 0.00000 -0.00421 -0.00445 1.87471 A8 1.99514 -0.02115 0.00000 -0.01274 -0.01263 1.98251 A9 2.19990 0.00845 0.00000 0.01951 0.01533 2.21523 A10 1.51331 0.04555 0.00000 -0.00775 -0.00719 1.50611 A11 2.06404 -0.00564 0.00000 0.02658 0.02754 2.09158 A12 1.67144 -0.00513 0.00000 -0.04712 -0.04575 1.62569 A13 1.87116 0.00753 0.00000 0.00561 0.00568 1.87684 A14 2.26016 0.00466 0.00000 0.00009 -0.00010 2.26007 A15 2.15073 -0.01223 0.00000 -0.00452 -0.00472 2.14601 A16 1.93043 0.00071 0.00000 -0.00273 -0.00312 1.92731 A17 1.87572 0.00857 0.00000 0.00717 0.00702 1.88275 A18 2.26411 0.00004 0.00000 -0.00432 -0.00425 2.25985 A19 2.14061 -0.00812 0.00000 -0.00265 -0.00257 2.13804 A20 2.04802 0.00452 0.00000 0.00542 0.00539 2.05340 A21 2.11188 -0.00278 0.00000 -0.00252 -0.00257 2.10931 A22 2.11611 -0.00203 0.00000 -0.00574 -0.00582 2.11029 A23 2.06770 -0.00100 0.00000 -0.00175 -0.00237 2.06533 A24 2.11344 -0.00076 0.00000 -0.00065 -0.00062 2.11282 A25 2.10165 0.00157 0.00000 0.00140 0.00136 2.10301 A26 1.64509 0.02236 0.00000 0.00883 0.00977 1.65485 A27 1.63810 0.00694 0.00000 0.01087 0.00969 1.64779 A28 1.88849 -0.01287 0.00000 -0.02274 -0.02291 1.86557 A29 2.10410 -0.00990 0.00000 -0.01876 -0.01892 2.08517 A30 2.04286 0.00204 0.00000 0.01284 0.01276 2.05562 A31 2.01896 -0.00123 0.00000 0.00595 0.00653 2.02549 A32 1.71409 0.01699 0.00000 -0.00358 -0.00376 1.71033 A33 1.43013 0.01651 0.00000 -0.02689 -0.02829 1.40184 A34 1.93955 -0.01629 0.00000 -0.00790 -0.00619 1.93336 A35 2.11881 -0.00177 0.00000 0.00958 0.01002 2.12883 A36 2.07415 0.00219 0.00000 0.00518 0.00488 2.07903 A37 2.00991 -0.00831 0.00000 0.00155 0.00059 2.01051 A38 2.01148 -0.01238 0.00000 -0.01728 -0.02000 1.99149 A39 1.92965 -0.00983 0.00000 -0.03984 -0.04338 1.88627 A40 1.84973 0.01004 0.00000 0.03561 0.03774 1.88746 A41 1.83535 0.01147 0.00000 -0.00103 0.00352 1.83886 A42 1.92961 0.00274 0.00000 0.01982 0.01924 1.94885 A43 1.90762 -0.00227 0.00000 0.00229 0.00091 1.90852 A44 1.91075 0.00353 0.00000 -0.00458 -0.00530 1.90545 A45 1.92309 -0.00152 0.00000 -0.00235 -0.00236 1.92073 A46 1.93602 -0.00367 0.00000 -0.00255 -0.00222 1.93381 A47 1.90642 -0.00192 0.00000 -0.00638 -0.00577 1.90065 A48 1.89644 0.00425 0.00000 0.02154 0.02134 1.91778 A49 1.89064 -0.00063 0.00000 -0.00542 -0.00553 1.88511 A50 1.52325 0.01687 0.00000 -0.01565 -0.02046 1.50280 A51 1.94821 0.00617 0.00000 0.06193 0.05703 2.00524 D1 0.03678 0.00004 0.00000 0.00952 0.00914 0.04592 D2 1.68539 0.03998 0.00000 -0.00595 -0.00560 1.67979 D3 -2.54319 0.01729 0.00000 -0.07391 -0.07458 -2.61777 D4 -1.61733 -0.03708 0.00000 0.03449 0.03363 -1.58371 D5 0.03128 0.00285 0.00000 0.01903 0.01889 0.05017 D6 2.08588 -0.01984 0.00000 -0.04893 -0.05010 2.03579 D7 2.61720 -0.02041 0.00000 0.05161 0.05143 2.66863 D8 -2.01738 0.01953 0.00000 0.03614 0.03669 -1.98069 D9 0.03722 -0.00316 0.00000 -0.03182 -0.03229 0.00493 D10 -0.05733 0.00002 0.00000 -0.02567 -0.02552 -0.08285 D11 -3.11960 -0.00667 0.00000 -0.02857 -0.02848 3.13511 D12 1.83814 0.00328 0.00000 -0.03213 -0.03186 1.80628 D13 -1.22413 -0.00341 0.00000 -0.03502 -0.03482 -1.25895 D14 -2.71580 0.01365 0.00000 -0.06154 -0.06161 -2.77741 D15 0.50512 0.00695 0.00000 -0.06444 -0.06458 0.44054 D16 0.97515 -0.00706 0.00000 -0.01438 -0.01408 0.96107 D17 -1.13777 -0.00070 0.00000 0.00210 0.00247 -1.13530 D18 3.07473 0.00107 0.00000 -0.00298 -0.00259 3.07214 D19 -0.90211 -0.01268 0.00000 0.00060 0.00052 -0.90158 D20 -3.01503 -0.00632 0.00000 0.01707 0.01708 -2.99794 D21 1.19747 -0.00455 0.00000 0.01199 0.01202 1.20949 D22 -2.94205 -0.01136 0.00000 -0.01121 -0.01137 -2.95341 D23 1.22822 -0.00501 0.00000 0.00527 0.00519 1.23341 D24 -0.84247 -0.00323 0.00000 0.00019 0.00013 -0.84234 D25 -0.00399 -0.00057 0.00000 0.00941 0.00975 0.00576 D26 -3.09501 0.00060 0.00000 -0.01687 -0.01647 -3.11148 D27 -2.00216 0.00782 0.00000 0.02567 0.02565 -1.97651 D28 1.19000 0.00899 0.00000 -0.00061 -0.00057 1.18943 D29 2.62681 -0.01078 0.00000 0.08366 0.08284 2.70965 D30 -0.46422 -0.00961 0.00000 0.05738 0.05662 -0.40760 D31 -0.99513 0.00589 0.00000 -0.01217 -0.01211 -1.00724 D32 1.11225 0.00414 0.00000 -0.00443 -0.00362 1.10863 D33 3.10069 0.00090 0.00000 -0.01258 -0.01286 3.08783 D34 0.88832 0.01313 0.00000 -0.02143 -0.02118 0.86714 D35 2.99571 0.01138 0.00000 -0.01369 -0.01269 2.98301 D36 -1.29904 0.00814 0.00000 -0.02184 -0.02193 -1.32097 D37 2.94940 0.01134 0.00000 0.00517 0.00730 2.95669 D38 -1.22641 0.00959 0.00000 0.01292 0.01578 -1.21062 D39 0.76203 0.00635 0.00000 0.00477 0.00654 0.76858 D40 -1.15438 0.00954 0.00000 0.11683 0.11485 -1.03952 D41 2.60118 0.02911 0.00000 0.03440 0.03133 2.63250 D42 -0.03357 0.00068 0.00000 -0.02638 -0.02659 -0.06016 D43 3.06138 0.00015 0.00000 -0.00200 -0.00234 3.05904 D44 0.05625 -0.00020 0.00000 0.03265 0.03272 0.08897 D45 3.12539 0.00630 0.00000 0.03515 0.03530 -3.12249 D46 0.18933 -0.00567 0.00000 0.00302 0.00244 0.19178 D47 -2.92216 0.00143 0.00000 0.04119 0.04031 -2.88184 D48 -3.07910 -0.00842 0.00000 -0.02237 -0.02215 -3.10125 D49 0.09260 -0.00133 0.00000 0.01581 0.01572 0.10832 D50 0.96206 0.00835 0.00000 0.00128 0.00089 0.96295 D51 -0.53077 -0.02109 0.00000 0.03411 0.03566 -0.49511 D52 3.05092 0.00140 0.00000 -0.00858 -0.00714 3.04378 D53 -2.05237 0.01117 0.00000 0.02647 0.02525 -2.02712 D54 2.73798 -0.01828 0.00000 0.05930 0.06003 2.79800 D55 0.03649 0.00422 0.00000 0.01661 0.01722 0.05370 D56 -1.19899 0.00136 0.00000 -0.00689 -0.00698 -1.20597 D57 0.49436 0.02152 0.00000 0.00839 0.00716 0.50152 D58 3.11309 0.00260 0.00000 0.01054 0.01010 3.12319 D59 1.91271 -0.00573 0.00000 -0.04484 -0.04467 1.86804 D60 -2.67713 0.01444 0.00000 -0.02955 -0.03052 -2.70765 D61 -0.05840 -0.00449 0.00000 -0.02741 -0.02758 -0.08598 D62 0.91600 0.00950 0.00000 -0.05157 -0.05071 0.86530 D63 -1.18097 0.01059 0.00000 -0.03935 -0.03886 -1.21984 D64 3.00871 0.01474 0.00000 -0.02940 -0.02903 2.97968 D65 -0.78131 -0.01943 0.00000 -0.06578 -0.06497 -0.84628 D66 -2.87829 -0.01834 0.00000 -0.05356 -0.05313 -2.93142 D67 1.31140 -0.01419 0.00000 -0.04360 -0.04330 1.26810 D68 2.87637 -0.00173 0.00000 -0.06999 -0.06981 2.80656 D69 0.77939 -0.00064 0.00000 -0.05777 -0.05796 0.72143 D70 -1.31410 0.00352 0.00000 -0.04781 -0.04813 -1.36224 D71 -1.46329 -0.00920 0.00000 -0.07079 -0.06986 -1.53315 D72 0.61463 -0.01016 0.00000 -0.11388 -0.10882 0.50581 D73 2.67992 -0.01222 0.00000 -0.11149 -0.10979 2.57012 D74 0.19015 0.02084 0.00000 -0.09203 -0.09263 0.09752 D75 2.26807 0.01988 0.00000 -0.13512 -0.13158 2.13648 D76 -1.94983 0.01782 0.00000 -0.13273 -0.13256 -2.08239 D77 2.90675 0.00154 0.00000 -0.05004 -0.05048 2.85628 D78 -1.29851 0.00058 0.00000 -0.09313 -0.08943 -1.38795 D79 0.76678 -0.00148 0.00000 -0.09074 -0.09041 0.67637 D80 0.41672 -0.00504 0.00000 0.09889 0.09827 0.51499 D81 2.52386 -0.00592 0.00000 0.08924 0.08865 2.61251 D82 -1.70008 -0.00534 0.00000 0.09147 0.09096 -1.60912 D83 -1.71274 0.00668 0.00000 0.16065 0.16154 -1.55120 D84 0.39440 0.00580 0.00000 0.15100 0.15192 0.54632 D85 2.45364 0.00639 0.00000 0.15323 0.15423 2.60787 D86 2.51343 0.00147 0.00000 0.14852 0.14846 2.66189 D87 -1.66262 0.00059 0.00000 0.13887 0.13884 -1.52378 D88 0.39662 0.00118 0.00000 0.14110 0.14115 0.53777 D89 -0.12904 -0.00350 0.00000 0.15703 0.15984 0.03081 D90 2.05267 -0.01704 0.00000 0.11160 0.11362 2.16629 D91 -2.15867 -0.00868 0.00000 0.13541 0.13867 -2.02001 D92 -0.79546 -0.00073 0.00000 -0.17535 -0.17928 -0.97473 Item Value Threshold Converged? Maximum Force 0.049496 0.000030 NO RMS Force 0.013194 0.000020 NO Maximum Displacement 0.251884 0.000120 NO RMS Displacement 0.041355 0.000080 NO Predicted change in Energy= 1.229637D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.561448 0.635804 -0.150170 2 6 0 -1.651053 -0.184212 0.257788 3 6 0 -2.818223 0.719905 0.524215 4 8 0 -2.402964 2.033024 0.264907 5 6 0 -1.044149 2.058437 -0.070875 6 8 0 -3.918098 0.449188 0.911896 7 8 0 -0.460606 3.075477 -0.315851 8 6 0 -3.002176 0.400030 -1.746083 9 6 0 -1.969878 1.278388 -2.088265 10 6 0 -0.618466 0.791437 -2.047700 11 6 0 -2.640536 -0.849525 -1.148241 12 6 0 -1.298527 -1.526636 -1.434890 13 6 0 -0.346363 -0.689418 -2.295139 14 1 0 0.507546 0.460864 -0.055179 15 1 0 -1.589611 -1.186851 0.770105 16 1 0 -3.426510 -1.511965 -0.788153 17 1 0 -4.041580 0.713882 -1.798562 18 1 0 -2.173803 2.321277 -2.317521 19 1 0 0.177341 1.478209 -2.332924 20 1 0 0.687195 -0.932775 -2.020688 21 1 0 -0.483986 -0.939510 -3.356619 22 1 0 -0.788676 -1.665894 -0.499071 23 1 0 -1.499198 -2.503392 -1.887645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423410 0.000000 3 C 2.356884 1.500233 0.000000 4 O 2.348551 2.341272 1.401413 0.000000 5 C 1.504384 2.346450 2.300681 1.399919 0.000000 6 O 3.525608 2.443061 1.197209 2.285336 3.437310 7 O 2.447371 3.517357 3.436973 2.279637 1.197876 8 C 2.925693 2.486437 2.300089 2.658911 3.064393 9 C 2.480484 2.782950 2.802970 2.508876 2.352724 10 C 1.904756 2.708026 3.385084 3.173976 2.386280 11 C 2.743166 1.843539 2.300390 3.219087 3.487895 12 C 2.621056 2.188957 3.345820 4.096372 3.844215 13 C 2.530488 2.911166 4.005626 4.265575 3.603465 14 H 1.087371 2.274559 3.385785 3.323434 2.227161 15 H 2.286066 1.127621 2.281593 3.359220 3.396567 16 H 3.637102 2.451360 2.659618 3.837124 4.351769 17 H 3.851572 3.278684 2.625248 2.946710 3.711781 18 H 3.184010 3.630834 3.324925 2.608551 2.528363 19 H 2.453543 3.580288 4.208524 3.703313 2.635445 20 H 2.741968 3.349508 4.636360 4.854791 3.968208 21 H 3.573364 3.872526 4.823193 5.062992 4.483033 22 H 2.339055 1.874009 3.295180 4.107503 3.757560 23 H 3.708470 3.162995 4.236336 5.101896 4.931329 6 7 8 9 10 6 O 0.000000 7 O 4.512096 0.000000 8 C 2.811793 3.957671 0.000000 9 C 3.672070 2.940898 1.397941 0.000000 10 C 4.445662 2.870724 2.434388 1.437039 0.000000 11 C 2.750088 4.566247 1.431637 2.421041 2.755095 12 C 4.034035 4.809761 2.590618 2.957324 2.492284 13 C 4.933436 4.255004 2.922619 2.559464 1.525843 14 H 4.530088 2.800263 3.896281 3.307479 2.312428 15 H 2.849312 4.541079 3.293134 3.793716 3.577258 16 H 2.641580 5.483090 2.180232 3.405603 3.844116 17 H 2.726149 4.538605 1.087023 2.166689 3.433044 18 H 4.120244 2.740537 2.168855 1.087088 2.198246 19 H 5.325445 2.650815 3.408252 2.170331 1.089182 20 H 5.631926 4.504442 3.932332 3.457433 2.162959 21 H 5.651710 5.036560 3.275587 2.955617 2.174289 22 H 4.032082 4.756237 3.274547 3.548178 2.909587 23 H 4.733522 5.888377 3.272436 3.816234 3.414265 11 12 13 14 15 11 C 0.000000 12 C 1.530240 0.000000 13 C 2.569871 1.532181 0.000000 14 H 3.580827 3.019214 2.658896 0.000000 15 H 2.213207 2.249931 3.344971 2.791796 0.000000 16 H 1.089148 2.224139 3.526315 4.461625 2.430651 17 H 2.197745 3.560409 3.983775 4.878314 4.027777 18 H 3.411604 4.043708 3.521977 3.971015 4.709743 19 H 3.842168 3.466085 2.230314 2.516377 4.455722 20 H 3.441204 2.153815 1.096717 2.416140 3.610669 21 H 3.087999 2.168234 1.099193 3.720711 4.279421 22 H 2.125386 1.074755 2.091651 2.529887 1.575370 23 H 2.141178 1.095130 2.187597 4.021413 2.967338 16 17 18 19 20 16 H 0.000000 17 H 2.520641 0.000000 18 H 4.313001 2.518258 0.000000 19 H 4.931044 4.320768 2.497775 0.000000 20 H 4.333263 5.012198 4.343072 2.484006 0.000000 21 H 3.947552 4.221104 3.816797 2.707521 1.776632 22 H 2.658088 4.234784 4.595962 3.765845 2.242983 23 H 2.430296 4.101523 4.890533 4.343064 2.695338 21 22 23 21 H 0.000000 22 H 2.964127 0.000000 23 H 2.373661 1.770419 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 -0.029366 -0.746507 -1.069449 2 6 0 0.041382 0.675143 -1.067949 3 6 0 -1.135823 1.182420 -0.288491 4 8 0 -1.861423 0.067968 0.153618 5 6 0 -1.293999 -1.112209 -0.341343 6 8 0 -1.473018 2.309351 -0.065701 7 8 0 -1.754933 -2.193696 -0.111490 8 6 0 0.380877 0.779176 1.393004 9 6 0 0.210946 -0.608396 1.395501 10 6 0 0.945110 -1.387176 0.436551 11 6 0 1.083643 1.360501 0.289479 12 6 0 2.150642 0.587962 -0.489194 13 6 0 2.291675 -0.879042 -0.070164 14 1 0 0.355061 -1.456021 -1.798271 15 1 0 0.520491 1.330378 -1.850670 16 1 0 1.150040 2.445105 0.215514 17 1 0 -0.125308 1.404142 2.124313 18 1 0 -0.505079 -1.084501 2.060627 19 1 0 0.819321 -2.468857 0.458004 20 1 0 2.612958 -1.467145 -0.938323 21 1 0 3.062269 -0.973081 0.708018 22 1 0 1.855914 0.561818 -1.522417 23 1 0 3.098801 1.127956 -0.395873 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2528770 1.1110063 0.7744140 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 861.1036623347 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 6.25D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999942 0.003516 0.003161 0.009700 Ang= 1.24 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.598446998 A.U. after 13 cycles NFock= 13 Conv=0.69D-08 -V/T= 2.0082 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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. 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=274641648. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.33D+02 4.04D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 2.57D+01 6.26D-01. 69 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 3.89D-01 1.17D-01. 69 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.05D-03 6.52D-03. 69 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.86D-06 2.19D-04. 58 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.10D-09 7.01D-06. 10 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 3.32D-12 2.20D-07. 3 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 2.99D-15 4.56D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 416 with 72 vectors. Isotropic polarizability for W= 0.000000 100.33 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. Calling FoFJK, ICntrl= 100127 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 0.015460013 0.038861488 -0.025290224 2 6 -0.065779029 -0.013534900 0.042760349 3 6 0.025648302 0.008667992 0.049399157 4 8 0.002237698 0.005238129 0.011194966 5 6 0.005209076 -0.006375090 0.029379937 6 8 -0.009743511 0.005006970 0.004080088 7 8 0.001011334 0.006892901 0.003463064 8 6 0.017361005 0.015588134 -0.050569205 9 6 -0.034962982 -0.029313944 -0.047391716 10 6 -0.002677671 -0.014798926 0.028764892 11 6 0.042575164 0.007046294 0.011542377 12 6 0.003615179 -0.032942482 -0.048686462 13 6 -0.009753923 -0.001834183 -0.014024180 14 1 -0.004693825 -0.003450840 0.010008686 15 1 -0.003213947 0.039676405 0.008339190 16 1 0.001923987 0.004719457 0.004305532 17 1 0.002578487 0.000077791 0.003345716 18 1 -0.000560954 -0.003675837 -0.003288564 19 1 -0.001772944 0.000993721 0.003431908 20 1 -0.000489482 0.001061903 -0.003941807 21 1 0.001084528 0.003423510 -0.000757211 22 1 0.008480487 -0.027855541 -0.010959750 23 1 0.006463008 -0.003472951 -0.005106743 ------------------------------------------------------------------- Cartesian Forces: Max 0.065779029 RMS 0.020989350 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.051493266 RMS 0.013718308 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.00969 0.00362 0.01123 0.01283 0.01442 Eigenvalues --- 0.01498 0.01570 0.01812 0.01875 0.02155 Eigenvalues --- 0.02371 0.02558 0.02633 0.03042 0.03449 Eigenvalues --- 0.03540 0.03835 0.04156 0.04283 0.04486 Eigenvalues --- 0.04796 0.05208 0.05361 0.05883 0.06144 Eigenvalues --- 0.06944 0.07854 0.08742 0.10082 0.10417 Eigenvalues --- 0.11468 0.11925 0.12012 0.12290 0.14047 Eigenvalues --- 0.14475 0.16455 0.17656 0.21803 0.22310 Eigenvalues --- 0.23971 0.24483 0.24981 0.25776 0.27319 Eigenvalues --- 0.28060 0.29868 0.31114 0.32730 0.33183 Eigenvalues --- 0.33529 0.33815 0.34032 0.34924 0.35681 Eigenvalues --- 0.35839 0.35998 0.36229 0.36503 0.40921 Eigenvalues --- 0.41705 0.92769 0.937441000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R3 R6 D83 D65 D85 1 0.42138 0.23842 -0.20292 0.19329 -0.18882 D86 D89 D67 D84 D88 1 -0.18378 -0.17956 0.17195 -0.17174 -0.16967 QST in optimization variable space. Eigenvectors 1 and 10 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.05702 0.05702 0.07723 0.02155 2 R2 0.00864 0.00864 0.00048 0.00362 3 R3 -0.17999 -0.17999 -0.00236 0.01123 4 R4 0.00352 0.00352 0.00352 0.01283 5 R5 0.00693 0.00693 -0.00548 0.01442 6 R6 -0.17264 -0.17264 0.00237 0.01498 7 R7 0.00590 0.00590 -0.00041 0.01570 8 R8 0.00031 0.00031 0.00195 0.01812 9 R9 -0.00015 -0.00015 0.00149 0.01875 10 R10 0.00056 0.00056 -0.00337 -0.00969 11 R11 -0.00002 -0.00002 -0.00248 0.02371 12 R12 -0.03921 -0.03921 0.00058 0.02558 13 R13 0.04956 0.04956 0.00416 0.02633 14 R14 -0.00043 -0.00043 -0.00053 0.03042 15 R15 0.04734 0.04734 -0.00458 0.03449 16 R16 -0.00041 -0.00041 -0.00554 0.03540 17 R17 0.01044 0.01044 0.00004 0.03835 18 R18 0.00113 0.00113 -0.00565 0.04156 19 R19 0.01998 0.01998 -0.00373 0.04283 20 R20 0.00112 0.00112 -0.00187 0.04486 21 R21 0.00204 0.00204 -0.00481 0.04796 22 R22 -0.00405 -0.00405 0.00036 0.05208 23 R23 -0.00064 -0.00064 0.00594 0.05361 24 R24 0.00014 0.00014 -0.00254 0.05883 25 R25 -0.00261 -0.00261 -0.00100 0.06144 26 R26 0.40118 0.40118 0.00419 0.06944 27 A1 -0.01112 -0.01112 0.00056 0.07854 28 A2 0.01729 0.01729 0.00339 0.08742 29 A3 -0.03204 -0.03204 0.01552 0.10082 30 A4 0.11497 0.11497 0.00692 0.10417 31 A5 -0.03100 -0.03100 0.00982 0.11468 32 A6 0.02814 0.02814 0.00942 0.11925 33 A7 -0.00680 -0.00680 -0.00480 0.12012 34 A8 -0.01850 -0.01850 -0.00904 0.12290 35 A9 -0.03300 -0.03300 0.00555 0.14047 36 A10 0.11879 0.11879 -0.00485 0.14475 37 A11 -0.02982 -0.02982 0.01190 0.16455 38 A12 0.05263 0.05263 0.00336 0.17656 39 A13 0.00358 0.00358 0.00723 0.21803 40 A14 -0.00223 -0.00223 0.00000 0.22310 41 A15 -0.00140 -0.00140 -0.01301 0.23971 42 A16 0.00827 0.00827 -0.00313 0.24483 43 A17 0.00539 0.00539 -0.00004 0.24981 44 A18 -0.00297 -0.00297 0.00600 0.25776 45 A19 -0.00302 -0.00302 -0.00245 0.27319 46 A20 -0.01339 -0.01339 -0.02159 0.28060 47 A21 0.01213 0.01213 0.00094 0.29868 48 A22 -0.00020 -0.00020 -0.00013 0.31114 49 A23 -0.01661 -0.01661 0.00302 0.32730 50 A24 0.01469 0.01469 -0.00817 0.33183 51 A25 0.00131 0.00131 -0.00546 0.33529 52 A26 0.04193 0.04193 0.01118 0.33815 53 A27 0.07073 0.07073 0.00926 0.34032 54 A28 0.01284 0.01284 -0.01508 0.34924 55 A29 -0.02558 -0.02558 -0.00009 0.35681 56 A30 -0.01881 -0.01881 -0.00705 0.35839 57 A31 -0.01950 -0.01950 -0.00222 0.35998 58 A32 0.03593 0.03593 0.00091 0.36229 59 A33 0.11893 0.11893 -0.00798 0.36503 60 A34 -0.01877 -0.01877 -0.05376 0.40921 61 A35 -0.02193 -0.02193 0.03209 0.41705 62 A36 -0.01607 -0.01607 -0.00239 0.92769 63 A37 -0.01406 -0.01406 0.00730 0.93744 64 A38 -0.00242 -0.00242 0.000001000.00000 65 A39 0.00756 0.00756 0.000001000.00000 66 A40 -0.00703 -0.00703 0.000001000.00000 67 A41 -0.00660 -0.00660 0.000001000.00000 68 A42 0.00558 0.00558 0.000001000.00000 69 A43 0.00353 0.00353 0.000001000.00000 70 A44 -0.00590 -0.00590 0.000001000.00000 71 A45 -0.00334 -0.00334 0.000001000.00000 72 A46 0.00272 0.00272 0.000001000.00000 73 A47 -0.00369 -0.00369 0.000001000.00000 74 A48 0.00408 0.00408 0.000001000.00000 75 A49 0.00617 0.00617 0.000001000.00000 76 A50 0.05583 0.05583 0.000001000.00000 77 A51 -0.08530 -0.08530 0.000001000.00000 78 D1 0.00421 0.00421 0.000001000.00000 79 D2 0.13061 0.13061 0.000001000.00000 80 D3 0.16356 0.16356 0.000001000.00000 81 D4 -0.12368 -0.12368 0.000001000.00000 82 D5 0.00272 0.00272 0.000001000.00000 83 D6 0.03567 0.03567 0.000001000.00000 84 D7 -0.16002 -0.16002 0.000001000.00000 85 D8 -0.03361 -0.03361 0.000001000.00000 86 D9 -0.00066 -0.00066 0.000001000.00000 87 D10 -0.00656 -0.00656 0.000001000.00000 88 D11 0.00253 0.00253 0.000001000.00000 89 D12 0.04538 0.04538 0.000001000.00000 90 D13 0.05447 0.05447 0.000001000.00000 91 D14 0.13616 0.13616 0.000001000.00000 92 D15 0.14524 0.14524 0.000001000.00000 93 D16 -0.00442 -0.00442 0.000001000.00000 94 D17 0.00565 0.00565 0.000001000.00000 95 D18 -0.00421 -0.00421 0.000001000.00000 96 D19 -0.03168 -0.03168 0.000001000.00000 97 D20 -0.02161 -0.02161 0.000001000.00000 98 D21 -0.03147 -0.03147 0.000001000.00000 99 D22 -0.01612 -0.01612 0.000001000.00000 100 D23 -0.00605 -0.00605 0.000001000.00000 101 D24 -0.01590 -0.01590 0.000001000.00000 102 D25 -0.00073 -0.00073 0.000001000.00000 103 D26 0.00170 0.00170 0.000001000.00000 104 D27 -0.01814 -0.01814 0.000001000.00000 105 D28 -0.01571 -0.01571 0.000001000.00000 106 D29 -0.14832 -0.14832 0.000001000.00000 107 D30 -0.14588 -0.14588 0.000001000.00000 108 D31 -0.00139 -0.00139 0.000001000.00000 109 D32 -0.02055 -0.02055 0.000001000.00000 110 D33 0.00520 0.00520 0.000001000.00000 111 D34 0.04185 0.04185 0.000001000.00000 112 D35 0.02269 0.02269 0.000001000.00000 113 D36 0.04844 0.04844 0.000001000.00000 114 D37 0.01280 0.01280 0.000001000.00000 115 D38 -0.00635 -0.00635 0.000001000.00000 116 D39 0.01939 0.01939 0.000001000.00000 117 D40 -0.08798 -0.08798 0.000001000.00000 118 D41 0.08368 0.08368 0.000001000.00000 119 D42 -0.00395 -0.00395 0.000001000.00000 120 D43 -0.00621 -0.00621 0.000001000.00000 121 D44 0.00731 0.00731 0.000001000.00000 122 D45 -0.00104 -0.00104 0.000001000.00000 123 D46 -0.02822 -0.02822 0.000001000.00000 124 D47 -0.01799 -0.01799 0.000001000.00000 125 D48 -0.03908 -0.03908 0.000001000.00000 126 D49 -0.02885 -0.02885 0.000001000.00000 127 D50 0.00331 0.00331 0.000001000.00000 128 D51 -0.15760 -0.15760 0.000001000.00000 129 D52 -0.00177 -0.00177 0.000001000.00000 130 D53 0.01304 0.01304 0.000001000.00000 131 D54 -0.14786 -0.14786 0.000001000.00000 132 D55 0.00797 0.00797 0.000001000.00000 133 D56 0.04062 0.04062 0.000001000.00000 134 D57 0.14292 0.14292 0.000001000.00000 135 D58 0.00606 0.00606 0.000001000.00000 136 D59 0.03100 0.03100 0.000001000.00000 137 D60 0.13330 0.13330 0.000001000.00000 138 D61 -0.00357 -0.00357 0.000001000.00000 139 D62 0.00753 0.00753 0.000001000.00000 140 D63 0.01772 0.01772 0.000001000.00000 141 D64 0.01048 0.01048 0.000001000.00000 142 D65 -0.07818 -0.07818 0.000001000.00000 143 D66 -0.06800 -0.06800 0.000001000.00000 144 D67 -0.07524 -0.07524 0.000001000.00000 145 D68 0.05615 0.05615 0.000001000.00000 146 D69 0.06633 0.06633 0.000001000.00000 147 D70 0.05909 0.05909 0.000001000.00000 148 D71 0.09330 0.09330 0.000001000.00000 149 D72 0.08869 0.08869 0.000001000.00000 150 D73 0.09317 0.09317 0.000001000.00000 151 D74 0.21201 0.21201 0.000001000.00000 152 D75 0.20740 0.20740 0.000001000.00000 153 D76 0.21188 0.21188 0.000001000.00000 154 D77 0.06152 0.06152 0.000001000.00000 155 D78 0.05691 0.05691 0.000001000.00000 156 D79 0.06139 0.06139 0.000001000.00000 157 D80 -0.09408 -0.09408 0.000001000.00000 158 D81 -0.10390 -0.10390 0.000001000.00000 159 D82 -0.09625 -0.09625 0.000001000.00000 160 D83 -0.09768 -0.09768 0.000001000.00000 161 D84 -0.10750 -0.10750 0.000001000.00000 162 D85 -0.09985 -0.09985 0.000001000.00000 163 D86 -0.10090 -0.10090 0.000001000.00000 164 D87 -0.11072 -0.11072 0.000001000.00000 165 D88 -0.10306 -0.10306 0.000001000.00000 166 D89 -0.15242 -0.15242 0.000001000.00000 167 D90 -0.15495 -0.15495 0.000001000.00000 168 D91 -0.15025 -0.15025 0.000001000.00000 169 D92 0.20984 0.20984 0.000001000.00000 RFO step: Lambda0=8.875678684D-02 Lambda=-2.44459181D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.540 Iteration 1 RMS(Cart)= 0.04216313 RMS(Int)= 0.00558044 Iteration 2 RMS(Cart)= 0.00500346 RMS(Int)= 0.00161115 Iteration 3 RMS(Cart)= 0.00003368 RMS(Int)= 0.00161094 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00161094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68985 0.03026 0.00000 0.00874 0.00828 2.69814 R2 2.84287 0.00330 0.00000 -0.00042 -0.00046 2.84242 R3 3.59947 0.04519 0.00000 0.01320 0.01073 3.61020 R4 2.05483 -0.00319 0.00000 -0.00274 -0.00274 2.05209 R5 2.83503 0.00989 0.00000 -0.00431 -0.00401 2.83102 R6 3.48378 0.05149 0.00000 0.06822 0.06946 3.55325 R7 2.13089 -0.02064 0.00000 -0.02133 -0.02641 2.10448 R8 2.64829 -0.00223 0.00000 -0.00290 -0.00314 2.64515 R9 2.26240 0.00914 0.00000 -0.00033 -0.00033 2.26206 R10 2.64546 -0.00533 0.00000 -0.00676 -0.00724 2.63822 R11 2.26366 0.00563 0.00000 0.00042 0.00042 2.26408 R12 2.64173 -0.03796 0.00000 -0.01486 -0.01464 2.62709 R13 2.70540 0.01495 0.00000 -0.00571 -0.00547 2.69994 R14 2.05418 -0.00261 0.00000 0.00005 0.00005 2.05422 R15 2.71561 0.00283 0.00000 -0.00230 -0.00221 2.71340 R16 2.05430 -0.00273 0.00000 0.00010 0.00010 2.05440 R17 2.88343 0.01127 0.00000 0.00747 0.00772 2.89115 R18 2.05826 -0.00157 0.00000 -0.00146 -0.00146 2.05680 R19 2.89173 0.00248 0.00000 -0.00249 -0.00292 2.88881 R20 2.05819 -0.00284 0.00000 -0.00167 -0.00167 2.05652 R21 2.89540 -0.01062 0.00000 -0.01524 -0.01408 2.88132 R22 2.03099 0.00407 0.00000 0.00742 0.00997 2.04096 R23 2.06950 0.00402 0.00000 -0.00049 -0.00049 2.06901 R24 2.07249 -0.00168 0.00000 0.00059 0.00059 2.07309 R25 2.07717 -0.00019 0.00000 0.00058 0.00058 2.07775 R26 2.97702 0.03760 0.00000 -0.24996 -0.24700 2.73001 A1 1.85883 -0.00547 0.00000 -0.00598 -0.00574 1.85308 A2 1.88565 -0.00730 0.00000 0.00228 0.00229 1.88794 A3 2.25859 0.00384 0.00000 0.00504 0.00473 2.26331 A4 1.53643 0.04205 0.00000 -0.02658 -0.02600 1.51043 A5 2.05215 -0.00771 0.00000 0.01957 0.01887 2.07102 A6 1.70076 -0.00958 0.00000 -0.01346 -0.01368 1.68708 A7 1.87471 -0.00860 0.00000 -0.00109 -0.00165 1.87307 A8 1.98251 -0.02108 0.00000 -0.01566 -0.01579 1.96671 A9 2.21523 0.00548 0.00000 0.00920 0.00437 2.21960 A10 1.50611 0.04802 0.00000 -0.01816 -0.01683 1.48929 A11 2.09158 -0.00423 0.00000 0.03573 0.03610 2.12768 A12 1.62569 -0.00590 0.00000 -0.04732 -0.04624 1.57945 A13 1.87684 0.00541 0.00000 0.00240 0.00275 1.87959 A14 2.26007 0.00536 0.00000 0.00285 0.00252 2.26258 A15 2.14601 -0.01084 0.00000 -0.00467 -0.00501 2.14101 A16 1.92731 0.00145 0.00000 -0.00203 -0.00243 1.92488 A17 1.88275 0.00729 0.00000 0.00408 0.00407 1.88682 A18 2.25985 0.00039 0.00000 -0.00214 -0.00215 2.25771 A19 2.13804 -0.00717 0.00000 -0.00148 -0.00146 2.13658 A20 2.05340 0.00295 0.00000 0.00726 0.00731 2.06071 A21 2.10931 -0.00178 0.00000 -0.00341 -0.00335 2.10596 A22 2.11029 -0.00144 0.00000 -0.00527 -0.00529 2.10500 A23 2.06533 -0.00188 0.00000 -0.00078 -0.00156 2.06377 A24 2.11282 -0.00011 0.00000 -0.00335 -0.00311 2.10972 A25 2.10301 0.00158 0.00000 0.00221 0.00233 2.10534 A26 1.65485 0.02272 0.00000 0.00626 0.00704 1.66189 A27 1.64779 0.00769 0.00000 0.00743 0.00623 1.65402 A28 1.86557 -0.01191 0.00000 -0.01864 -0.01877 1.84680 A29 2.08517 -0.00923 0.00000 -0.01887 -0.01893 2.06625 A30 2.05562 0.00152 0.00000 0.01240 0.01238 2.06800 A31 2.02549 -0.00217 0.00000 0.00776 0.00822 2.03370 A32 1.71033 0.01778 0.00000 -0.00840 -0.00881 1.70152 A33 1.40184 0.01644 0.00000 -0.03640 -0.03766 1.36418 A34 1.93336 -0.01601 0.00000 -0.00102 0.00099 1.93435 A35 2.12883 -0.00086 0.00000 0.00837 0.00835 2.13718 A36 2.07903 0.00175 0.00000 0.00376 0.00340 2.08243 A37 2.01051 -0.00843 0.00000 0.00555 0.00469 2.01520 A38 1.99149 -0.01117 0.00000 -0.01799 -0.02153 1.96996 A39 1.88627 -0.00728 0.00000 -0.03834 -0.04145 1.84481 A40 1.88746 0.00806 0.00000 0.03385 0.03631 1.92377 A41 1.83886 0.00816 0.00000 -0.00137 0.00404 1.84290 A42 1.94885 0.00381 0.00000 0.02224 0.02181 1.97066 A43 1.90852 -0.00200 0.00000 -0.00174 -0.00393 1.90459 A44 1.90545 0.00323 0.00000 -0.00664 -0.00707 1.89838 A45 1.92073 -0.00006 0.00000 0.00389 0.00396 1.92469 A46 1.93381 -0.00444 0.00000 -0.00873 -0.00853 1.92527 A47 1.90065 -0.00250 0.00000 -0.00268 -0.00217 1.89848 A48 1.91778 0.00411 0.00000 0.02024 0.01999 1.93776 A49 1.88511 -0.00035 0.00000 -0.00582 -0.00592 1.87920 A50 1.50280 0.01713 0.00000 -0.02962 -0.03372 1.46907 A51 2.00524 0.00821 0.00000 0.05689 0.04972 2.05496 D1 0.04592 0.00029 0.00000 0.01121 0.01072 0.05664 D2 1.67979 0.04407 0.00000 -0.01541 -0.01445 1.66535 D3 -2.61777 0.01834 0.00000 -0.09432 -0.09431 -2.71208 D4 -1.58371 -0.04170 0.00000 0.04174 0.04046 -1.54324 D5 0.05017 0.00207 0.00000 0.01512 0.01530 0.06547 D6 2.03579 -0.02366 0.00000 -0.06379 -0.06456 1.97122 D7 2.66863 -0.02237 0.00000 0.05567 0.05497 2.72360 D8 -1.98069 0.02140 0.00000 0.02906 0.02981 -1.95088 D9 0.00493 -0.00433 0.00000 -0.04985 -0.05005 -0.04512 D10 -0.08285 0.00027 0.00000 -0.02382 -0.02353 -0.10638 D11 3.13511 -0.00726 0.00000 -0.03074 -0.03076 3.10434 D12 1.80628 0.00495 0.00000 -0.02980 -0.02901 1.77727 D13 -1.25895 -0.00258 0.00000 -0.03671 -0.03625 -1.29520 D14 -2.77741 0.01585 0.00000 -0.05823 -0.05812 -2.83553 D15 0.44054 0.00832 0.00000 -0.06515 -0.06535 0.37520 D16 0.96107 -0.00598 0.00000 -0.01156 -0.01136 0.94971 D17 -1.13530 -0.00086 0.00000 0.00564 0.00592 -1.12938 D18 3.07214 0.00152 0.00000 -0.00083 -0.00048 3.07166 D19 -0.90158 -0.01364 0.00000 0.00337 0.00308 -0.89850 D20 -2.99794 -0.00851 0.00000 0.02057 0.02036 -2.97759 D21 1.20949 -0.00613 0.00000 0.01409 0.01396 1.22345 D22 -2.95341 -0.01103 0.00000 -0.01254 -0.01279 -2.96620 D23 1.23341 -0.00590 0.00000 0.00466 0.00449 1.23790 D24 -0.84234 -0.00352 0.00000 -0.00181 -0.00191 -0.84425 D25 0.00576 -0.00126 0.00000 0.00468 0.00510 0.01087 D26 -3.11148 0.00220 0.00000 -0.02240 -0.02223 -3.13371 D27 -1.97651 0.00637 0.00000 0.02690 0.02695 -1.94955 D28 1.18943 0.00983 0.00000 -0.00018 -0.00038 1.18905 D29 2.70965 -0.01451 0.00000 0.09367 0.09384 2.80348 D30 -0.40760 -0.01104 0.00000 0.06659 0.06651 -0.34109 D31 -1.00724 0.00495 0.00000 -0.01068 -0.01095 -1.01820 D32 1.10863 0.00304 0.00000 -0.00343 -0.00284 1.10579 D33 3.08783 -0.00005 0.00000 -0.00983 -0.01036 3.07747 D34 0.86714 0.01509 0.00000 -0.02090 -0.02076 0.84639 D35 2.98301 0.01318 0.00000 -0.01364 -0.01265 2.97037 D36 -1.32097 0.01009 0.00000 -0.02005 -0.02016 -1.34114 D37 2.95669 0.01237 0.00000 0.01649 0.01863 2.97533 D38 -1.21062 0.01046 0.00000 0.02374 0.02675 -1.18388 D39 0.76858 0.00737 0.00000 0.01734 0.01923 0.78781 D40 -1.03952 0.00838 0.00000 0.11772 0.11348 -0.92604 D41 2.63250 0.02897 0.00000 0.01045 0.00515 2.63765 D42 -0.06016 0.00149 0.00000 -0.02036 -0.02057 -0.08073 D43 3.05904 -0.00144 0.00000 0.00467 0.00455 3.06359 D44 0.08897 -0.00078 0.00000 0.02771 0.02768 0.11665 D45 -3.12249 0.00645 0.00000 0.03398 0.03424 -3.08825 D46 0.19178 -0.00630 0.00000 -0.00235 -0.00286 0.18892 D47 -2.88184 0.00044 0.00000 0.02972 0.02874 -2.85310 D48 -3.10125 -0.00845 0.00000 -0.01333 -0.01288 -3.11413 D49 0.10832 -0.00170 0.00000 0.01873 0.01872 0.12704 D50 0.96295 0.00847 0.00000 0.00591 0.00569 0.96863 D51 -0.49511 -0.02177 0.00000 0.05345 0.05526 -0.43985 D52 3.04378 0.00221 0.00000 0.00040 0.00219 3.04597 D53 -2.02712 0.01065 0.00000 0.01673 0.01553 -2.01160 D54 2.79800 -0.01959 0.00000 0.06427 0.06510 2.86311 D55 0.05370 0.00439 0.00000 0.01122 0.01203 0.06574 D56 -1.20597 0.00193 0.00000 -0.00757 -0.00779 -1.21377 D57 0.50152 0.02258 0.00000 0.00162 0.00026 0.50178 D58 3.12319 0.00173 0.00000 0.00671 0.00618 3.12937 D59 1.86804 -0.00484 0.00000 -0.03967 -0.03953 1.82852 D60 -2.70765 0.01580 0.00000 -0.03049 -0.03147 -2.73912 D61 -0.08598 -0.00504 0.00000 -0.02539 -0.02556 -0.11153 D62 0.86530 0.00877 0.00000 -0.05079 -0.04996 0.81533 D63 -1.21984 0.00988 0.00000 -0.04577 -0.04535 -1.26518 D64 2.97968 0.01317 0.00000 -0.03550 -0.03515 2.94453 D65 -0.84628 -0.02059 0.00000 -0.05938 -0.05857 -0.90486 D66 -2.93142 -0.01947 0.00000 -0.05437 -0.05396 -2.98537 D67 1.26810 -0.01619 0.00000 -0.04410 -0.04377 1.22434 D68 2.80656 -0.00120 0.00000 -0.06592 -0.06579 2.74077 D69 0.72143 -0.00008 0.00000 -0.06090 -0.06117 0.66026 D70 -1.36224 0.00320 0.00000 -0.05063 -0.05098 -1.41322 D71 -1.53315 -0.00842 0.00000 -0.07557 -0.07437 -1.60752 D72 0.50581 -0.00973 0.00000 -0.11347 -0.10737 0.39844 D73 2.57012 -0.01168 0.00000 -0.11802 -0.11585 2.45427 D74 0.09752 0.02290 0.00000 -0.10905 -0.10969 -0.01217 D75 2.13648 0.02159 0.00000 -0.14695 -0.14269 1.99379 D76 -2.08239 0.01963 0.00000 -0.15150 -0.15118 -2.23356 D77 2.85628 0.00187 0.00000 -0.05834 -0.05883 2.79745 D78 -1.38795 0.00057 0.00000 -0.09625 -0.09183 -1.47978 D79 0.67637 -0.00139 0.00000 -0.10079 -0.10032 0.57605 D80 0.51499 -0.00577 0.00000 0.10415 0.10349 0.61849 D81 2.61251 -0.00542 0.00000 0.10329 0.10281 2.71532 D82 -1.60912 -0.00494 0.00000 0.10641 0.10602 -1.50310 D83 -1.55120 0.00400 0.00000 0.16209 0.16258 -1.38862 D84 0.54632 0.00435 0.00000 0.16123 0.16189 0.70821 D85 2.60787 0.00483 0.00000 0.16435 0.16510 2.77297 D86 2.66189 -0.00053 0.00000 0.15322 0.15300 2.81488 D87 -1.52378 -0.00018 0.00000 0.15236 0.15231 -1.37147 D88 0.53777 0.00030 0.00000 0.15548 0.15552 0.69330 D89 0.03081 -0.00482 0.00000 0.17530 0.17898 0.20979 D90 2.16629 -0.01730 0.00000 0.13293 0.13508 2.30137 D91 -2.02001 -0.00923 0.00000 0.15752 0.16115 -1.85885 D92 -0.97473 -0.00156 0.00000 -0.19832 -0.20225 -1.17698 Item Value Threshold Converged? Maximum Force 0.051493 0.000030 NO RMS Force 0.013718 0.000020 NO Maximum Displacement 0.269438 0.000120 NO RMS Displacement 0.042873 0.000080 NO Predicted change in Energy= 2.287503D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.550259 0.618739 -0.137679 2 6 0 -1.648342 -0.195519 0.274378 3 6 0 -2.816419 0.713962 0.504097 4 8 0 -2.402055 2.019600 0.216137 5 6 0 -1.037604 2.040517 -0.078644 6 8 0 -3.928297 0.453179 0.862717 7 8 0 -0.444874 3.056870 -0.304789 8 6 0 -2.996397 0.403005 -1.750896 9 6 0 -1.970216 1.283125 -2.074912 10 6 0 -0.620112 0.795661 -2.038623 11 6 0 -2.645054 -0.857040 -1.176303 12 6 0 -1.283311 -1.512428 -1.406563 13 6 0 -0.375302 -0.689302 -2.313639 14 1 0 0.516961 0.430646 -0.067779 15 1 0 -1.600165 -1.215473 0.718870 16 1 0 -3.433129 -1.524048 -0.832271 17 1 0 -4.034469 0.723217 -1.790192 18 1 0 -2.174534 2.334943 -2.258773 19 1 0 0.185527 1.478152 -2.302796 20 1 0 0.668497 -0.948882 -2.097826 21 1 0 -0.563863 -0.917470 -3.372544 22 1 0 -0.797379 -1.523313 -0.442085 23 1 0 -1.412974 -2.542397 -1.754548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.427793 0.000000 3 C 2.357208 1.498109 0.000000 4 O 2.348776 2.340562 1.399754 0.000000 5 C 1.504142 2.344671 2.294236 1.396087 0.000000 6 O 3.526946 2.442365 1.197033 2.280604 3.429564 7 O 2.446122 3.515935 3.430414 2.275489 1.198100 8 C 2.938129 2.505437 2.283435 2.614544 3.052006 9 C 2.492099 2.794486 2.773318 2.444951 2.329912 10 C 1.910437 2.718394 3.360932 3.123666 2.359127 11 C 2.764929 1.880298 2.306762 3.205151 3.490642 12 C 2.586369 2.166347 3.310265 4.044746 3.800942 13 C 2.544874 2.926138 3.983446 4.224411 3.589674 14 H 1.085920 2.279844 3.393926 3.335571 2.237962 15 H 2.280419 1.113643 2.290878 3.370678 3.399114 16 H 3.658543 2.484981 2.678600 3.836629 4.360346 17 H 3.857646 3.286354 2.597593 2.893223 3.694032 18 H 3.175321 3.618973 3.266963 2.505272 2.476340 19 H 2.442888 3.578558 4.180229 3.651543 2.599838 20 H 2.790157 3.400390 4.656146 4.857428 3.990537 21 H 3.581128 3.872642 4.771156 4.988383 4.452404 22 H 2.177641 1.732194 3.158668 3.944677 3.590360 23 H 3.653946 3.111234 4.204165 5.066922 4.894145 6 7 8 9 10 6 O 0.000000 7 O 4.502945 0.000000 8 C 2.775234 3.955312 0.000000 9 C 3.626645 2.933629 1.390196 0.000000 10 C 4.413519 2.854813 2.425632 1.435868 0.000000 11 C 2.742442 4.573732 1.428745 2.417273 2.752345 12 C 4.001149 4.774450 2.592704 2.955274 2.483265 13 C 4.900844 4.251368 2.894815 2.547785 1.529929 14 H 4.541657 2.806840 3.895809 3.307771 2.304430 15 H 2.867977 4.542630 3.266294 3.766318 3.550906 16 H 2.650963 5.494790 2.179023 3.400661 3.840495 17 H 2.668729 4.531838 1.087048 2.157708 3.424149 18 H 4.044801 2.707575 2.160042 1.087139 2.198654 19 H 5.290991 2.623316 3.403700 2.176509 1.088410 20 H 5.644565 4.527762 3.921659 3.456181 2.169666 21 H 5.579922 5.022018 3.207899 2.916213 2.171941 22 H 3.925771 4.595779 3.203025 3.452212 2.820993 23 H 4.706422 5.864368 3.344045 3.879146 3.442667 11 12 13 14 15 11 C 0.000000 12 C 1.528692 0.000000 13 C 2.544297 1.524731 0.000000 14 H 3.589610 2.967972 2.663513 0.000000 15 H 2.193616 2.169342 3.312591 2.794771 0.000000 16 H 1.088265 2.225234 3.498794 4.473085 2.420954 17 H 2.191927 3.565691 3.957109 4.875224 3.997468 18 H 3.403217 4.040149 3.519418 3.958654 4.669230 19 H 3.838528 3.450260 2.238863 2.490466 4.424340 20 H 3.440533 2.145923 1.097029 2.459096 3.626524 21 H 3.026299 2.176388 1.099498 3.729219 4.231123 22 H 2.096879 1.080031 2.091994 2.384439 1.444662 23 H 2.166292 1.094871 2.196203 3.925407 2.813106 16 17 18 19 20 16 H 0.000000 17 H 2.515834 0.000000 18 H 4.302416 2.505312 0.000000 19 H 4.926492 4.317529 2.511158 0.000000 20 H 4.330795 5.000844 4.346520 2.483096 0.000000 21 H 3.879899 4.152204 3.796437 2.728544 1.773303 22 H 2.664475 4.164498 4.481412 3.665672 2.284785 23 H 2.443084 4.187809 4.962123 4.361261 2.643795 21 22 23 21 H 0.000000 22 H 3.001528 0.000000 23 H 2.445258 1.772018 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 -0.041159 -0.754578 -1.084662 2 6 0 0.058263 0.669693 -1.097361 3 6 0 -1.092711 1.204209 -0.301194 4 8 0 -1.828165 0.110540 0.170300 5 6 0 -1.308050 -1.079538 -0.341808 6 8 0 -1.395361 2.337539 -0.062751 7 8 0 -1.806588 -2.146221 -0.120242 8 6 0 0.388895 0.779948 1.383716 9 6 0 0.168721 -0.592669 1.393300 10 6 0 0.889657 -1.403102 0.452467 11 6 0 1.131556 1.334137 0.296223 12 6 0 2.138142 0.514863 -0.511536 13 6 0 2.263608 -0.922567 -0.018729 14 1 0 0.352317 -1.483355 -1.787002 15 1 0 0.607528 1.299349 -1.833597 16 1 0 1.239326 2.414388 0.220311 17 1 0 -0.116603 1.427480 2.095648 18 1 0 -0.596325 -1.030585 2.029544 19 1 0 0.728970 -2.479521 0.464266 20 1 0 2.622752 -1.548910 -0.844673 21 1 0 2.994956 -0.996860 0.798893 22 1 0 1.726184 0.445353 -1.507491 23 1 0 3.100278 1.035423 -0.556843 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2555819 1.1230416 0.7840369 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 864.0460935175 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 6.36D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999903 0.003537 0.002161 0.013330 Ang= 1.60 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.575178353 A.U. after 13 cycles NFock= 13 Conv=0.56D-08 -V/T= 2.0080 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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. 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=274641648. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.33D+02 3.78D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 2.51D+01 6.65D-01. 69 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 3.70D-01 1.01D-01. 69 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.74D-03 6.91D-03. 69 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.27D-06 2.34D-04. 57 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.40D-09 6.47D-06. 10 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 2.63D-12 1.79D-07. 3 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 2.36D-15 4.62D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 415 with 72 vectors. Isotropic polarizability for W= 0.000000 100.51 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. Calling FoFJK, ICntrl= 100127 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 0.006565801 0.036983382 -0.020857803 2 6 -0.063951171 0.005675327 0.041936851 3 6 0.022919404 0.005771440 0.050667696 4 8 0.003051361 0.005536938 0.015423874 5 6 0.009608724 -0.005129581 0.031944891 6 8 -0.011250383 0.004765850 0.006227451 7 8 0.001187952 0.007444822 0.002665544 8 6 0.011521581 0.008020191 -0.050008835 9 6 -0.026809242 -0.022794949 -0.050509439 10 6 -0.005188321 -0.017997814 0.023486080 11 6 0.034888508 0.006554424 0.008404528 12 6 0.011232434 -0.033478119 -0.045779383 13 6 -0.004573100 -0.001022694 -0.012865851 14 1 -0.003730467 -0.002713545 0.010716469 15 1 -0.007526383 0.037180920 0.020599989 16 1 0.001003060 0.004909866 0.004830351 17 1 0.002586910 -0.000390429 0.002971366 18 1 -0.000376261 -0.004054023 -0.005003647 19 1 -0.002116374 0.001128271 0.002119891 20 1 -0.000365372 0.001356354 -0.003162038 21 1 -0.000033560 0.002332258 -0.000303277 22 1 0.017742346 -0.037863574 -0.026505912 23 1 0.003612555 -0.002215313 -0.006998795 ------------------------------------------------------------------- Cartesian Forces: Max 0.063951171 RMS 0.020650057 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.062187659 RMS 0.014909840 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.00446 0.00357 0.01098 0.01230 0.01425 Eigenvalues --- 0.01534 0.01630 0.01824 0.01965 0.02385 Eigenvalues --- 0.02609 0.02739 0.02906 0.03147 0.03360 Eigenvalues --- 0.03435 0.03902 0.04112 0.04270 0.04492 Eigenvalues --- 0.04951 0.05204 0.05346 0.05853 0.06091 Eigenvalues --- 0.06887 0.07887 0.08635 0.10261 0.10626 Eigenvalues --- 0.11381 0.11984 0.12235 0.12280 0.14103 Eigenvalues --- 0.14638 0.16645 0.17962 0.21880 0.22473 Eigenvalues --- 0.24007 0.24765 0.25299 0.26537 0.27587 Eigenvalues --- 0.28427 0.29986 0.30746 0.32699 0.32876 Eigenvalues --- 0.33546 0.33788 0.34230 0.35188 0.35858 Eigenvalues --- 0.35970 0.36194 0.36330 0.36542 0.42194 Eigenvalues --- 0.43777 0.92845 0.938291000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R3 D83 D85 D89 D86 1 0.39870 -0.20034 -0.19980 -0.19229 -0.18836 D88 D91 D65 D84 D87 1 -0.18782 -0.18401 0.18000 -0.17770 -0.16572 QST in optimization variable space. Eigenvectors 1 and 13 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.06570 0.06570 0.09337 0.02906 2 R2 0.01042 0.01042 -0.00084 0.00357 3 R3 -0.20555 -0.20555 0.00319 0.01098 4 R4 0.00328 0.00328 -0.00436 0.01230 5 R5 0.00595 0.00595 0.00263 0.01425 6 R6 -0.19436 -0.19436 0.00357 0.01534 7 R7 0.01137 0.01137 -0.00036 0.01630 8 R8 0.00053 0.00053 0.00117 0.01824 9 R9 -0.00033 -0.00033 0.00223 0.01965 10 R10 0.00041 0.00041 0.00207 0.02385 11 R11 0.00010 0.00010 0.00018 0.02609 12 R12 -0.04902 -0.04902 0.00507 0.02739 13 R13 0.05834 0.05834 0.00223 -0.00446 14 R14 -0.00049 -0.00049 0.00084 0.03147 15 R15 0.05711 0.05711 -0.00670 0.03360 16 R16 -0.00045 -0.00045 -0.00010 0.03435 17 R17 0.01238 0.01238 0.00294 0.03902 18 R18 0.00083 0.00083 -0.00645 0.04112 19 R19 0.02226 0.02226 -0.00425 0.04270 20 R20 0.00077 0.00077 0.00146 0.04492 21 R21 -0.00302 -0.00302 -0.00546 0.04951 22 R22 -0.00811 -0.00811 0.00111 0.05204 23 R23 -0.00088 -0.00088 0.00870 0.05346 24 R24 0.00032 0.00032 0.00232 0.05853 25 R25 -0.00291 -0.00291 -0.00214 0.06091 26 R26 0.39621 0.39621 0.00328 0.06887 27 A1 -0.01597 -0.01597 0.00091 0.07887 28 A2 0.02003 0.02003 0.00068 0.08635 29 A3 -0.02524 -0.02524 0.01789 0.10261 30 A4 0.12752 0.12752 0.00546 0.10626 31 A5 -0.03252 -0.03252 0.01279 0.11381 32 A6 0.02438 0.02438 0.01162 0.11984 33 A7 -0.00494 -0.00494 -0.00458 0.12235 34 A8 -0.02404 -0.02404 -0.00093 0.12280 35 A9 -0.02612 -0.02612 0.01248 0.14103 36 A10 0.13035 0.13035 0.00597 0.14638 37 A11 -0.02289 -0.02289 0.01184 0.16645 38 A12 0.04234 0.04234 0.00426 0.17962 39 A13 0.00228 0.00228 0.00729 0.21880 40 A14 -0.00122 -0.00122 0.00115 0.22473 41 A15 -0.00106 -0.00106 -0.01073 0.24007 42 A16 0.00916 0.00916 -0.00370 0.24765 43 A17 0.00664 0.00664 0.00583 0.25299 44 A18 -0.00389 -0.00389 0.00384 0.26537 45 A19 -0.00371 -0.00371 -0.00203 0.27587 46 A20 -0.01565 -0.01565 -0.02033 0.28427 47 A21 0.01304 0.01304 -0.00321 0.29986 48 A22 -0.00130 -0.00130 0.00242 0.30746 49 A23 -0.02036 -0.02036 0.00389 0.32699 50 A24 0.01661 0.01661 0.00556 0.32876 51 A25 0.00146 0.00146 -0.00217 0.33546 52 A26 0.04812 0.04812 0.00827 0.33788 53 A27 0.08799 0.08799 0.00411 0.34230 54 A28 0.01022 0.01022 -0.01156 0.35188 55 A29 -0.03259 -0.03259 -0.00054 0.35858 56 A30 -0.01975 -0.01975 -0.00425 0.35970 57 A31 -0.02137 -0.02137 0.00146 0.36194 58 A32 0.04084 0.04084 -0.00281 0.36330 59 A33 0.12996 0.12996 -0.00648 0.36542 60 A34 -0.02804 -0.02804 -0.01682 0.42194 61 A35 -0.01653 -0.01653 0.06693 0.43777 62 A36 -0.01474 -0.01474 -0.00231 0.92845 63 A37 -0.01624 -0.01624 0.00912 0.93829 64 A38 -0.00147 -0.00147 0.000001000.00000 65 A39 0.00074 0.00074 0.000001000.00000 66 A40 -0.00502 -0.00502 0.000001000.00000 67 A41 -0.01839 -0.01839 0.000001000.00000 68 A42 0.01362 0.01362 0.000001000.00000 69 A43 0.00970 0.00970 0.000001000.00000 70 A44 -0.01285 -0.01285 0.000001000.00000 71 A45 -0.00283 -0.00283 0.000001000.00000 72 A46 0.00514 0.00514 0.000001000.00000 73 A47 -0.00663 -0.00663 0.000001000.00000 74 A48 0.00923 0.00923 0.000001000.00000 75 A49 0.00799 0.00799 0.000001000.00000 76 A50 0.06677 0.06677 0.000001000.00000 77 A51 -0.07875 -0.07875 0.000001000.00000 78 D1 0.01107 0.01107 0.000001000.00000 79 D2 0.14867 0.14867 0.000001000.00000 80 D3 0.16839 0.16839 0.000001000.00000 81 D4 -0.12910 -0.12910 0.000001000.00000 82 D5 0.00851 0.00851 0.000001000.00000 83 D6 0.02823 0.02823 0.000001000.00000 84 D7 -0.16817 -0.16817 0.000001000.00000 85 D8 -0.03057 -0.03057 0.000001000.00000 86 D9 -0.01085 -0.01085 0.000001000.00000 87 D10 -0.02024 -0.02024 0.000001000.00000 88 D11 -0.00418 -0.00418 0.000001000.00000 89 D12 0.03652 0.03652 0.000001000.00000 90 D13 0.05257 0.05257 0.000001000.00000 91 D14 0.13378 0.13378 0.000001000.00000 92 D15 0.14983 0.14983 0.000001000.00000 93 D16 -0.00727 -0.00727 0.000001000.00000 94 D17 0.00547 0.00547 0.000001000.00000 95 D18 -0.00697 -0.00697 0.000001000.00000 96 D19 -0.03239 -0.03239 0.000001000.00000 97 D20 -0.01965 -0.01965 0.000001000.00000 98 D21 -0.03209 -0.03209 0.000001000.00000 99 D22 -0.01228 -0.01228 0.000001000.00000 100 D23 0.00046 0.00046 0.000001000.00000 101 D24 -0.01198 -0.01198 0.000001000.00000 102 D25 0.00122 0.00122 0.000001000.00000 103 D26 0.00096 0.00096 0.000001000.00000 104 D27 -0.01296 -0.01296 0.000001000.00000 105 D28 -0.01321 -0.01321 0.000001000.00000 106 D29 -0.14715 -0.14715 0.000001000.00000 107 D30 -0.14740 -0.14740 0.000001000.00000 108 D31 -0.00633 -0.00633 0.000001000.00000 109 D32 -0.02671 -0.02671 0.000001000.00000 110 D33 -0.00010 -0.00010 0.000001000.00000 111 D34 0.04103 0.04103 0.000001000.00000 112 D35 0.02066 0.02066 0.000001000.00000 113 D36 0.04726 0.04726 0.000001000.00000 114 D37 0.00889 0.00889 0.000001000.00000 115 D38 -0.01149 -0.01149 0.000001000.00000 116 D39 0.01511 0.01511 0.000001000.00000 117 D40 -0.05615 -0.05615 0.000001000.00000 118 D41 0.11876 0.11876 0.000001000.00000 119 D42 -0.01515 -0.01515 0.000001000.00000 120 D43 -0.01492 -0.01492 0.000001000.00000 121 D44 0.02337 0.02337 0.000001000.00000 122 D45 0.00862 0.00862 0.000001000.00000 123 D46 -0.02810 -0.02810 0.000001000.00000 124 D47 -0.00208 -0.00208 0.000001000.00000 125 D48 -0.05549 -0.05549 0.000001000.00000 126 D49 -0.02947 -0.02947 0.000001000.00000 127 D50 0.00356 0.00356 0.000001000.00000 128 D51 -0.17545 -0.17545 0.000001000.00000 129 D52 -0.00871 -0.00871 0.000001000.00000 130 D53 0.02956 0.02956 0.000001000.00000 131 D54 -0.14945 -0.14945 0.000001000.00000 132 D55 0.01728 0.01728 0.000001000.00000 133 D56 0.04317 0.04317 0.000001000.00000 134 D57 0.16566 0.16566 0.000001000.00000 135 D58 0.00752 0.00752 0.000001000.00000 136 D59 0.01812 0.01812 0.000001000.00000 137 D60 0.14061 0.14061 0.000001000.00000 138 D61 -0.01754 -0.01754 0.000001000.00000 139 D62 -0.01360 -0.01360 0.000001000.00000 140 D63 0.00407 0.00407 0.000001000.00000 141 D64 -0.00724 -0.00724 0.000001000.00000 142 D65 -0.11266 -0.11266 0.000001000.00000 143 D66 -0.09499 -0.09499 0.000001000.00000 144 D67 -0.10631 -0.10631 0.000001000.00000 145 D68 0.04186 0.04186 0.000001000.00000 146 D69 0.05952 0.05952 0.000001000.00000 147 D70 0.04821 0.04821 0.000001000.00000 148 D71 0.08123 0.08123 0.000001000.00000 149 D72 0.05890 0.05890 0.000001000.00000 150 D73 0.06821 0.06821 0.000001000.00000 151 D74 0.21547 0.21547 0.000001000.00000 152 D75 0.19314 0.19314 0.000001000.00000 153 D76 0.20246 0.20246 0.000001000.00000 154 D77 0.05495 0.05495 0.000001000.00000 155 D78 0.03262 0.03262 0.000001000.00000 156 D79 0.04194 0.04194 0.000001000.00000 157 D80 -0.07537 -0.07537 0.000001000.00000 158 D81 -0.09029 -0.09029 0.000001000.00000 159 D82 -0.07915 -0.07915 0.000001000.00000 160 D83 -0.06456 -0.06456 0.000001000.00000 161 D84 -0.07948 -0.07948 0.000001000.00000 162 D85 -0.06834 -0.06834 0.000001000.00000 163 D86 -0.07218 -0.07218 0.000001000.00000 164 D87 -0.08710 -0.08710 0.000001000.00000 165 D88 -0.07596 -0.07596 0.000001000.00000 166 D89 -0.14366 -0.14366 0.000001000.00000 167 D90 -0.15389 -0.15389 0.000001000.00000 168 D91 -0.14310 -0.14310 0.000001000.00000 169 D92 0.19278 0.19278 0.000001000.00000 RFO step: Lambda0=1.090280097D-01 Lambda=-2.60965562D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.300 Iteration 1 RMS(Cart)= 0.02163347 RMS(Int)= 0.00099735 Iteration 2 RMS(Cart)= 0.00141190 RMS(Int)= 0.00041013 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00041013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69814 0.02754 0.00000 -0.04080 -0.04030 2.65784 R2 2.84242 0.00284 0.00000 -0.02034 -0.01998 2.82244 R3 3.61020 0.05300 0.00000 0.20944 0.20895 3.81915 R4 2.05209 -0.00251 0.00000 -0.00340 -0.00340 2.04869 R5 2.83102 0.00951 0.00000 -0.01164 -0.01162 2.81939 R6 3.55325 0.06219 0.00000 0.14747 0.14741 3.70066 R7 2.10448 -0.01254 0.00000 -0.01420 -0.01455 2.08993 R8 2.64515 -0.00092 0.00000 -0.00358 -0.00422 2.64093 R9 2.26206 0.01128 0.00000 0.00206 0.00206 2.26413 R10 2.63822 -0.00346 0.00000 0.00364 0.00323 2.64145 R11 2.26408 0.00640 0.00000 0.00148 0.00148 2.26557 R12 2.62709 -0.02945 0.00000 0.02313 0.02332 2.65041 R13 2.69994 0.01215 0.00000 -0.03517 -0.03502 2.66492 R14 2.05422 -0.00269 0.00000 -0.00015 -0.00015 2.05408 R15 2.71340 0.00150 0.00000 -0.04269 -0.04262 2.67078 R16 2.05440 -0.00300 0.00000 -0.00057 -0.00057 2.05383 R17 2.89115 0.01327 0.00000 -0.01352 -0.01348 2.87767 R18 2.05680 -0.00137 0.00000 -0.00070 -0.00070 2.05610 R19 2.88881 0.00627 0.00000 -0.00911 -0.00892 2.87989 R20 2.05652 -0.00221 0.00000 -0.00035 -0.00035 2.05617 R21 2.88132 -0.01186 0.00000 0.00512 0.00516 2.88649 R22 2.04096 -0.00101 0.00000 0.00634 0.00686 2.04782 R23 2.06901 0.00388 0.00000 0.00088 0.00088 2.06988 R24 2.07309 -0.00129 0.00000 -0.00102 -0.00102 2.07206 R25 2.07775 -0.00019 0.00000 0.00148 0.00148 2.07923 R26 2.73001 0.05044 0.00000 -0.06245 -0.06234 2.66767 A1 1.85308 -0.00521 0.00000 0.01379 0.01293 1.86601 A2 1.88794 -0.00681 0.00000 -0.01769 -0.01768 1.87026 A3 2.26331 0.00442 0.00000 0.01247 0.01074 2.27405 A4 1.51043 0.04718 0.00000 -0.05135 -0.05126 1.45917 A5 2.07102 -0.00861 0.00000 0.01739 0.01492 2.08594 A6 1.68708 -0.01265 0.00000 -0.02635 -0.02568 1.66141 A7 1.87307 -0.00643 0.00000 0.00313 0.00326 1.87633 A8 1.96671 -0.02158 0.00000 0.00230 0.00224 1.96896 A9 2.21960 0.00266 0.00000 0.01602 0.01560 2.23519 A10 1.48929 0.05159 0.00000 -0.03712 -0.03696 1.45233 A11 2.12768 -0.00245 0.00000 0.00172 0.00021 2.12788 A12 1.57945 -0.00791 0.00000 -0.02265 -0.02255 1.55690 A13 1.87959 0.00338 0.00000 -0.00400 -0.00387 1.87572 A14 2.26258 0.00628 0.00000 0.00480 0.00470 2.26729 A15 2.14101 -0.00965 0.00000 -0.00083 -0.00094 2.14007 A16 1.92488 0.00211 0.00000 -0.00398 -0.00430 1.92058 A17 1.88682 0.00634 0.00000 -0.00820 -0.00754 1.87927 A18 2.25771 0.00074 0.00000 0.01038 0.01004 2.26774 A19 2.13658 -0.00656 0.00000 -0.00155 -0.00191 2.13467 A20 2.06071 0.00165 0.00000 0.00882 0.00847 2.06918 A21 2.10596 -0.00103 0.00000 -0.00665 -0.00644 2.09952 A22 2.10500 -0.00083 0.00000 -0.00218 -0.00202 2.10299 A23 2.06377 -0.00256 0.00000 0.00889 0.00833 2.07210 A24 2.10972 0.00041 0.00000 -0.00754 -0.00726 2.10246 A25 2.10534 0.00157 0.00000 -0.00078 -0.00052 2.10483 A26 1.66189 0.02281 0.00000 -0.02415 -0.02389 1.63800 A27 1.65402 0.00909 0.00000 -0.03870 -0.03840 1.61562 A28 1.84680 -0.01145 0.00000 -0.01811 -0.01787 1.82894 A29 2.06625 -0.00851 0.00000 0.01909 0.01755 2.08380 A30 2.06800 0.00114 0.00000 0.01075 0.00983 2.07783 A31 2.03370 -0.00319 0.00000 0.01112 0.00977 2.04348 A32 1.70152 0.01817 0.00000 -0.01020 -0.01000 1.69153 A33 1.36418 0.01742 0.00000 -0.03359 -0.03349 1.33069 A34 1.93435 -0.01618 0.00000 -0.00938 -0.00940 1.92495 A35 2.13718 0.00063 0.00000 0.00573 0.00469 2.14187 A36 2.08243 0.00160 0.00000 0.00477 0.00455 2.08697 A37 2.01520 -0.00919 0.00000 0.00730 0.00686 2.02206 A38 1.96996 -0.01033 0.00000 -0.00104 -0.00175 1.96821 A39 1.84481 -0.00473 0.00000 0.00874 0.00907 1.85388 A40 1.92377 0.00597 0.00000 -0.00089 -0.00072 1.92305 A41 1.84290 0.00499 0.00000 0.01132 0.01145 1.85436 A42 1.97066 0.00531 0.00000 -0.01232 -0.01217 1.95849 A43 1.90459 -0.00183 0.00000 -0.00395 -0.00417 1.90042 A44 1.89838 0.00301 0.00000 0.01446 0.01417 1.91255 A45 1.92469 0.00157 0.00000 0.00328 0.00328 1.92798 A46 1.92527 -0.00542 0.00000 -0.01120 -0.01116 1.91412 A47 1.89848 -0.00313 0.00000 0.00424 0.00415 1.90263 A48 1.93776 0.00395 0.00000 -0.00501 -0.00482 1.93295 A49 1.87920 0.00003 0.00000 -0.00578 -0.00581 1.87338 A50 1.46907 0.01969 0.00000 -0.00262 -0.00251 1.46656 A51 2.05496 0.01071 0.00000 0.02987 0.03010 2.08507 D1 0.05664 0.00055 0.00000 -0.02089 -0.02121 0.03543 D2 1.66535 0.04912 0.00000 -0.06083 -0.06090 1.60445 D3 -2.71208 0.01914 0.00000 -0.07995 -0.08038 -2.79246 D4 -1.54324 -0.04728 0.00000 0.03595 0.03584 -1.50740 D5 0.06547 0.00128 0.00000 -0.00398 -0.00385 0.06162 D6 1.97122 -0.02869 0.00000 -0.02310 -0.02333 1.94789 D7 2.72360 -0.02427 0.00000 0.08517 0.08516 2.80876 D8 -1.95088 0.02430 0.00000 0.04523 0.04547 -1.90540 D9 -0.04512 -0.00568 0.00000 0.02611 0.02599 -0.01913 D10 -0.10638 0.00059 0.00000 0.01436 0.01455 -0.09182 D11 3.10434 -0.00793 0.00000 0.00407 0.00438 3.10872 D12 1.77727 0.00680 0.00000 -0.01830 -0.01847 1.75880 D13 -1.29520 -0.00172 0.00000 -0.02858 -0.02864 -1.32384 D14 -2.83553 0.01806 0.00000 -0.07633 -0.07688 -2.91240 D15 0.37520 0.00955 0.00000 -0.08661 -0.08705 0.28814 D16 0.94971 -0.00490 0.00000 0.00419 0.00440 0.95411 D17 -1.12938 -0.00098 0.00000 -0.00580 -0.00563 -1.13500 D18 3.07166 0.00197 0.00000 0.00129 0.00143 3.07309 D19 -0.89850 -0.01450 0.00000 0.00685 0.00656 -0.89194 D20 -2.97759 -0.01058 0.00000 -0.00315 -0.00347 -2.98106 D21 1.22345 -0.00763 0.00000 0.00395 0.00358 1.22703 D22 -2.96620 -0.01062 0.00000 -0.00566 -0.00588 -2.97208 D23 1.23790 -0.00670 0.00000 -0.01566 -0.01591 1.22199 D24 -0.84425 -0.00375 0.00000 -0.00857 -0.00886 -0.85311 D25 0.01087 -0.00201 0.00000 0.02158 0.02168 0.03255 D26 -3.13371 0.00395 0.00000 0.00853 0.00866 -3.12505 D27 -1.94955 0.00520 0.00000 0.03031 0.03027 -1.91928 D28 1.18905 0.01116 0.00000 0.01726 0.01725 1.20631 D29 2.80348 -0.01802 0.00000 0.08055 0.08038 2.88386 D30 -0.34109 -0.01206 0.00000 0.06749 0.06736 -0.27373 D31 -1.01820 0.00394 0.00000 0.00128 0.00120 -1.01699 D32 1.10579 0.00202 0.00000 0.00798 0.00765 1.11344 D33 3.07747 -0.00110 0.00000 0.00553 0.00541 3.08287 D34 0.84639 0.01733 0.00000 -0.01052 -0.01028 0.83611 D35 2.97037 0.01541 0.00000 -0.00382 -0.00383 2.96653 D36 -1.34114 0.01228 0.00000 -0.00627 -0.00608 -1.34721 D37 2.97533 0.01348 0.00000 -0.00522 -0.00492 2.97041 D38 -1.18388 0.01156 0.00000 0.00148 0.00153 -1.18235 D39 0.78781 0.00844 0.00000 -0.00097 -0.00072 0.78709 D40 -0.92604 0.00627 0.00000 0.00155 0.00104 -0.92500 D41 2.63765 0.02783 0.00000 -0.06621 -0.06699 2.57066 D42 -0.08073 0.00242 0.00000 -0.01217 -0.01208 -0.09281 D43 3.06359 -0.00306 0.00000 -0.00024 -0.00024 3.06335 D44 0.11665 -0.00144 0.00000 -0.00176 -0.00176 0.11489 D45 -3.08825 0.00666 0.00000 0.00826 0.00807 -3.08019 D46 0.18892 -0.00712 0.00000 0.01399 0.01391 0.20283 D47 -2.85310 -0.00062 0.00000 0.00756 0.00742 -2.84568 D48 -3.11413 -0.00870 0.00000 0.01370 0.01383 -3.10030 D49 0.12704 -0.00220 0.00000 0.00728 0.00735 0.13438 D50 0.96863 0.00913 0.00000 0.01425 0.01453 0.98317 D51 -0.43985 -0.02285 0.00000 0.06025 0.06050 -0.37935 D52 3.04597 0.00286 0.00000 -0.00244 -0.00212 3.04385 D53 -2.01160 0.01073 0.00000 0.01496 0.01503 -1.99656 D54 2.86311 -0.02125 0.00000 0.06097 0.06100 2.92411 D55 0.06574 0.00446 0.00000 -0.00173 -0.00162 0.06412 D56 -1.21377 0.00199 0.00000 -0.01972 -0.01968 -1.23344 D57 0.50178 0.02374 0.00000 -0.07445 -0.07485 0.42694 D58 3.12937 0.00105 0.00000 0.01322 0.01320 -3.14061 D59 1.82852 -0.00456 0.00000 -0.01372 -0.01358 1.81493 D60 -2.73912 0.01719 0.00000 -0.06845 -0.06875 -2.80787 D61 -0.11153 -0.00550 0.00000 0.01922 0.01929 -0.09224 D62 0.81533 0.00828 0.00000 0.01949 0.01921 0.83455 D63 -1.26518 0.00933 0.00000 0.00349 0.00324 -1.26194 D64 2.94453 0.01171 0.00000 0.01558 0.01529 2.95982 D65 -0.90486 -0.02159 0.00000 0.06570 0.06601 -0.83885 D66 -2.98537 -0.02054 0.00000 0.04970 0.05003 -2.93534 D67 1.22434 -0.01817 0.00000 0.06179 0.06208 1.28642 D68 2.74077 -0.00064 0.00000 -0.02010 -0.02029 2.72048 D69 0.66026 0.00040 0.00000 -0.03610 -0.03627 0.62399 D70 -1.41322 0.00278 0.00000 -0.02401 -0.02422 -1.43744 D71 -1.60752 -0.00724 0.00000 -0.02722 -0.02727 -1.63479 D72 0.39844 -0.00931 0.00000 -0.00899 -0.00895 0.38949 D73 2.45427 -0.01109 0.00000 -0.00918 -0.00912 2.44515 D74 -0.01217 0.02545 0.00000 -0.06178 -0.06174 -0.07391 D75 1.99379 0.02337 0.00000 -0.04355 -0.04342 1.95037 D76 -2.23356 0.02159 0.00000 -0.04374 -0.04359 -2.27715 D77 2.79745 0.00254 0.00000 -0.00176 -0.00168 2.79577 D78 -1.47978 0.00046 0.00000 0.01647 0.01664 -1.46314 D79 0.57605 -0.00131 0.00000 0.01628 0.01647 0.59252 D80 0.61849 -0.00719 0.00000 0.00224 0.00224 0.62073 D81 2.71532 -0.00537 0.00000 0.01725 0.01731 2.73262 D82 -1.50310 -0.00494 0.00000 0.00983 0.00990 -1.49320 D83 -1.38862 0.00072 0.00000 -0.01443 -0.01464 -1.40326 D84 0.70821 0.00254 0.00000 0.00058 0.00042 0.70863 D85 2.77297 0.00297 0.00000 -0.00684 -0.00698 2.76599 D86 2.81488 -0.00319 0.00000 -0.01002 -0.01005 2.80484 D87 -1.37147 -0.00137 0.00000 0.00499 0.00502 -1.36646 D88 0.69330 -0.00094 0.00000 -0.00242 -0.00239 0.69091 D89 0.20979 -0.00672 0.00000 0.00958 0.01004 0.21983 D90 2.30137 -0.01842 0.00000 0.01808 0.01819 2.31956 D91 -1.85885 -0.01022 0.00000 0.00785 0.00806 -1.85079 D92 -1.17698 -0.00220 0.00000 -0.04469 -0.04488 -1.22186 Item Value Threshold Converged? Maximum Force 0.062188 0.000030 NO RMS Force 0.014910 0.000020 NO Maximum Displacement 0.112444 0.000120 NO RMS Displacement 0.021980 0.000080 NO Predicted change in Energy= 1.392877D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.539935 0.613096 -0.078176 2 6 0 -1.623676 -0.193480 0.313087 3 6 0 -2.803471 0.700255 0.500869 4 8 0 -2.401934 1.998905 0.176304 5 6 0 -1.029456 2.024136 -0.087329 6 8 0 -3.920752 0.436434 0.843779 7 8 0 -0.441909 3.040954 -0.328572 8 6 0 -2.998982 0.399498 -1.747441 9 6 0 -1.963459 1.287149 -2.074369 10 6 0 -0.634843 0.805427 -2.087772 11 6 0 -2.662657 -0.859123 -1.207567 12 6 0 -1.291984 -1.497486 -1.397935 13 6 0 -0.380403 -0.679345 -2.310519 14 1 0 0.526031 0.417754 -0.048561 15 1 0 -1.596392 -1.219909 0.723955 16 1 0 -3.452065 -1.524027 -0.863103 17 1 0 -4.033409 0.732812 -1.766681 18 1 0 -2.170670 2.342962 -2.227796 19 1 0 0.172720 1.489662 -2.339760 20 1 0 0.664116 -0.927052 -2.087114 21 1 0 -0.558440 -0.931268 -3.366673 22 1 0 -0.820960 -1.499751 -0.421998 23 1 0 -1.401238 -2.531860 -1.741290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406466 0.000000 3 C 2.338051 1.491958 0.000000 4 O 2.335009 2.330439 1.397521 0.000000 5 C 1.493569 2.330505 2.290364 1.397797 0.000000 6 O 3.508722 2.440283 1.198126 2.278957 3.427441 7 O 2.442704 3.502836 3.426925 2.276502 1.198886 8 C 2.979762 2.547324 2.276747 2.572035 3.045398 9 C 2.542745 2.829780 2.771627 2.400914 2.315996 10 C 2.021008 2.782037 3.378620 3.110152 2.375446 11 C 2.819379 1.958303 2.317379 3.186126 3.497923 12 C 2.600365 2.176706 3.274159 3.991863 3.766754 13 C 2.584417 2.943655 3.959604 4.176590 3.559868 14 H 1.084122 2.263987 3.386335 3.335204 2.236406 15 H 2.262615 1.105945 2.279000 3.362973 3.391671 16 H 3.696472 2.548879 2.688592 3.820234 4.365813 17 H 3.881976 3.315156 2.579844 2.835471 3.675795 18 H 3.205089 3.631642 3.247236 2.439582 2.446552 19 H 2.528044 3.619061 4.189278 3.635760 2.608512 20 H 2.803146 3.396040 4.622764 4.804680 3.946750 21 H 3.633127 3.901242 4.760243 4.953491 4.439636 22 H 2.159007 1.700309 3.101945 3.885619 3.545879 23 H 3.660402 3.120571 4.176135 5.020596 4.861163 6 7 8 9 10 6 O 0.000000 7 O 4.501141 0.000000 8 C 2.750535 3.940698 0.000000 9 C 3.615286 2.904954 1.402538 0.000000 10 C 4.418976 2.851244 2.422759 1.413314 0.000000 11 C 2.733000 4.573287 1.410215 2.417996 2.767222 12 C 3.959261 4.739579 2.575761 2.943235 2.492212 13 C 4.871204 4.215748 2.887545 2.535534 1.522795 14 H 4.535471 2.810071 3.913087 3.325254 2.378299 15 H 2.856656 4.538237 3.270709 3.775009 3.596161 16 H 2.641310 5.494161 2.165014 3.403795 3.855245 17 H 2.629645 4.504947 1.086971 2.164867 3.414472 18 H 4.016492 2.661364 2.166540 1.086839 2.177702 19 H 5.291570 2.613265 3.405730 2.162107 1.088041 20 H 5.609834 4.478932 3.910678 3.436131 2.165359 21 H 5.559105 5.002218 3.217001 2.926688 2.158132 22 H 3.867779 4.557457 3.179265 3.435468 2.850139 23 H 4.673467 5.828580 3.338516 3.874514 3.441642 11 12 13 14 15 11 C 0.000000 12 C 1.523972 0.000000 13 C 2.541162 1.527464 0.000000 14 H 3.625113 2.965491 2.672397 0.000000 15 H 2.235590 2.161510 3.313438 2.789874 0.000000 16 H 1.088080 2.225466 3.499086 4.501027 2.460643 17 H 2.173897 3.553254 3.954035 4.882591 3.994426 18 H 3.396509 4.026140 3.513722 3.965816 4.662262 19 H 3.852014 3.457665 2.238614 2.554097 4.456218 20 H 3.441748 2.150974 1.096489 2.446072 3.619084 21 H 3.015737 2.175919 1.100283 3.742433 4.230117 22 H 2.102230 1.083661 2.105627 2.372902 1.411671 23 H 2.161963 1.095335 2.190419 3.908954 2.799416 16 17 18 19 20 16 H 0.000000 17 H 2.499547 0.000000 18 H 4.296273 2.504996 0.000000 19 H 4.939828 4.311932 2.496424 0.000000 20 H 4.335611 4.992450 4.329988 2.479074 0.000000 21 H 3.871988 4.171875 3.823207 2.729478 1.769726 22 H 2.667935 4.136706 4.455230 3.688062 2.303485 23 H 2.448026 4.193692 4.959093 4.359834 2.638312 21 22 23 21 H 0.000000 22 H 3.010515 0.000000 23 H 2.431887 1.772710 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 -0.085975 -0.735706 -1.140607 2 6 0 0.035789 0.665478 -1.138813 3 6 0 -1.073686 1.211299 -0.303897 4 8 0 -1.793802 0.124482 0.199418 5 6 0 -1.305685 -1.066918 -0.344771 6 8 0 -1.355189 2.347209 -0.047052 7 8 0 -1.805857 -2.130873 -0.109920 8 6 0 0.395585 0.777994 1.380462 9 6 0 0.161412 -0.604842 1.386689 10 6 0 0.889332 -1.421012 0.491449 11 6 0 1.153287 1.328634 0.326237 12 6 0 2.115229 0.500287 -0.516971 13 6 0 2.237922 -0.941841 -0.028751 14 1 0 0.326259 -1.474413 -1.818616 15 1 0 0.606298 1.301279 -1.841232 16 1 0 1.268162 2.408240 0.254320 17 1 0 -0.121707 1.424879 2.084347 18 1 0 -0.626018 -1.027549 2.005148 19 1 0 0.711239 -2.494379 0.491118 20 1 0 2.574452 -1.572929 -0.859872 21 1 0 2.991769 -1.020572 0.768832 22 1 0 1.681197 0.448783 -1.508578 23 1 0 3.087867 0.999896 -0.581186 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2454222 1.1317297 0.7921196 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 864.6091826607 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 6.28D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.001235 -0.002573 0.004403 Ang= -0.60 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.561408718 A.U. after 14 cycles NFock= 14 Conv=0.66D-08 -V/T= 2.0078 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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. 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=274641648. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.44D+02 4.43D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 2.61D+01 6.67D-01. 69 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 3.91D-01 1.15D-01. 69 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.82D-03 7.60D-03. 69 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.64D-06 2.57D-04. 56 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.94D-09 7.82D-06. 10 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 3.16D-12 1.92D-07. 3 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 2.68D-15 5.03D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 414 with 72 vectors. Isotropic polarizability for W= 0.000000 101.99 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. Calling FoFJK, ICntrl= 100127 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 0.004128095 0.031135378 -0.006048291 2 6 -0.052222878 0.019276882 0.052824257 3 6 0.018992181 0.003343012 0.047982070 4 8 0.002492953 0.006602955 0.016825779 5 6 0.010544223 -0.003699134 0.030056009 6 8 -0.011878743 0.004943037 0.009067174 7 8 0.001556761 0.008038222 0.003673728 8 6 0.009738860 0.003859812 -0.048231642 9 6 -0.023445463 -0.020337846 -0.051570281 10 6 -0.005065616 -0.013948199 0.010734228 11 6 0.023904555 0.003294346 -0.001792656 12 6 0.015751903 -0.033246478 -0.043020581 13 6 -0.004011243 -0.002677119 -0.010821509 14 1 -0.002703234 -0.002366593 0.007023081 15 1 -0.009190188 0.033443950 0.021784267 16 1 0.000924139 0.004745269 0.004953325 17 1 0.002715474 -0.000342747 0.002862721 18 1 -0.000484398 -0.004098172 -0.004824740 19 1 -0.001822624 0.000964235 0.002590804 20 1 -0.000372539 0.000816138 -0.002856614 21 1 -0.000110547 0.002146306 -0.000337635 22 1 0.018295628 -0.039823433 -0.034043955 23 1 0.002262701 -0.002069823 -0.006829540 ------------------------------------------------------------------- Cartesian Forces: Max 0.052824257 RMS 0.019635887 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.073477710 RMS 0.015637933 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.00683 0.00312 0.01028 0.01185 0.01372 Eigenvalues --- 0.01567 0.01643 0.01764 0.02045 0.02269 Eigenvalues --- 0.02469 0.02779 0.03162 0.03239 0.03345 Eigenvalues --- 0.03707 0.03867 0.04011 0.04254 0.04539 Eigenvalues --- 0.04856 0.05216 0.05263 0.05758 0.06027 Eigenvalues --- 0.06938 0.07768 0.08631 0.10063 0.10738 Eigenvalues --- 0.11257 0.12000 0.12262 0.12426 0.13990 Eigenvalues --- 0.14598 0.16940 0.18155 0.22008 0.23001 Eigenvalues --- 0.24350 0.25171 0.25792 0.27120 0.27496 Eigenvalues --- 0.28980 0.30290 0.31308 0.32277 0.32602 Eigenvalues --- 0.33523 0.33753 0.35785 0.35859 0.36039 Eigenvalues --- 0.36093 0.36818 0.37436 0.38659 0.41545 Eigenvalues --- 0.44964 0.92334 0.932501000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R3 D89 D83 D91 D85 1 0.43307 -0.20148 -0.19635 -0.19001 -0.18957 D65 D86 D88 R26 D84 1 0.18728 -0.18127 -0.17449 0.17252 -0.16715 QST in optimization variable space. Eigenvectors 1 and 16 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.06112 0.06112 0.09564 0.03707 2 R2 0.00510 0.00510 0.00205 0.00312 3 R3 -0.17258 -0.17258 0.00386 0.01028 4 R4 0.00250 0.00250 -0.00409 0.01185 5 R5 0.00284 0.00284 0.00143 0.01372 6 R6 -0.17777 -0.17777 0.00323 0.01567 7 R7 0.00869 0.00869 -0.00133 0.01643 8 R8 0.00147 0.00147 0.00221 0.01764 9 R9 0.00017 0.00017 -0.00102 0.02045 10 R10 0.00258 0.00258 0.00313 0.02269 11 R11 0.00059 0.00059 -0.00394 0.02469 12 R12 -0.05091 -0.05091 0.00459 0.02779 13 R13 0.05646 0.05646 -0.00053 0.03162 14 R14 -0.00060 -0.00060 0.00096 0.03239 15 R15 0.05412 0.05412 0.00563 0.03345 16 R16 -0.00067 -0.00067 0.00617 -0.00683 17 R17 0.01012 0.01012 0.00058 0.03867 18 R18 0.00059 0.00059 -0.00744 0.04011 19 R19 0.02012 0.02012 -0.00608 0.04254 20 R20 0.00061 0.00061 -0.00235 0.04539 21 R21 -0.00347 -0.00347 -0.00448 0.04856 22 R22 -0.00961 -0.00961 0.00199 0.05216 23 R23 -0.00080 -0.00080 0.01323 0.05263 24 R24 0.00011 0.00011 0.00167 0.05758 25 R25 -0.00286 -0.00286 -0.00192 0.06027 26 R26 0.41671 0.41671 0.00371 0.06938 27 A1 -0.01245 -0.01245 0.00001 0.07768 28 A2 0.01831 0.01831 -0.00084 0.08631 29 A3 -0.01576 -0.01576 0.02186 0.10063 30 A4 0.12948 0.12948 0.00337 0.10738 31 A5 -0.02561 -0.02561 0.01382 0.11257 32 A6 0.01425 0.01425 0.01075 0.12000 33 A7 -0.00459 -0.00459 0.00129 0.12262 34 A8 -0.02607 -0.02607 -0.00263 0.12426 35 A9 -0.02248 -0.02248 0.01508 0.13990 36 A10 0.13570 0.13570 -0.00383 0.14598 37 A11 -0.01691 -0.01691 0.00871 0.16940 38 A12 0.03652 0.03652 0.00588 0.18155 39 A13 0.00030 0.00030 0.01015 0.22008 40 A14 0.00051 0.00051 0.00044 0.23001 41 A15 -0.00087 -0.00087 -0.00709 0.24350 42 A16 0.00974 0.00974 0.00039 0.25171 43 A17 0.00322 0.00322 0.00804 0.25792 44 A18 -0.00051 -0.00051 0.00355 0.27120 45 A19 -0.00363 -0.00363 0.00686 0.27496 46 A20 -0.01503 -0.01503 0.01893 0.28980 47 A21 0.01221 0.01221 -0.00148 0.30290 48 A22 -0.00272 -0.00272 -0.00293 0.31308 49 A23 -0.01940 -0.01940 -0.00763 0.32277 50 A24 0.01605 0.01605 0.00027 0.32602 51 A25 0.00061 0.00061 0.00557 0.33523 52 A26 0.04613 0.04613 0.00646 0.33753 53 A27 0.08944 0.08944 0.00626 0.35785 54 A28 0.00464 0.00464 -0.00155 0.35859 55 A29 -0.02500 -0.02500 0.00319 0.36039 56 A30 -0.01669 -0.01669 0.00331 0.36093 57 A31 -0.01697 -0.01697 -0.00338 0.36818 58 A32 0.04230 0.04230 0.01039 0.37436 59 A33 0.13496 0.13496 -0.01214 0.38659 60 A34 -0.03542 -0.03542 -0.02593 0.41545 61 A35 -0.00835 -0.00835 0.06705 0.44964 62 A36 -0.01358 -0.01358 -0.00321 0.92334 63 A37 -0.01671 -0.01671 0.01052 0.93250 64 A38 -0.00093 -0.00093 0.000001000.00000 65 A39 -0.00273 -0.00273 0.000001000.00000 66 A40 -0.00466 -0.00466 0.000001000.00000 67 A41 -0.01732 -0.01732 0.000001000.00000 68 A42 0.01343 0.01343 0.000001000.00000 69 A43 0.01147 0.01147 0.000001000.00000 70 A44 -0.01210 -0.01210 0.000001000.00000 71 A45 -0.00253 -0.00253 0.000001000.00000 72 A46 0.00438 0.00438 0.000001000.00000 73 A47 -0.00668 -0.00668 0.000001000.00000 74 A48 0.00889 0.00889 0.000001000.00000 75 A49 0.00843 0.00843 0.000001000.00000 76 A50 0.07441 0.07441 0.000001000.00000 77 A51 -0.08061 -0.08061 0.000001000.00000 78 D1 0.00973 0.00973 0.000001000.00000 79 D2 0.15288 0.15288 0.000001000.00000 80 D3 0.16506 0.16506 0.000001000.00000 81 D4 -0.13276 -0.13276 0.000001000.00000 82 D5 0.01040 0.01040 0.000001000.00000 83 D6 0.02257 0.02257 0.000001000.00000 84 D7 -0.16219 -0.16219 0.000001000.00000 85 D8 -0.01904 -0.01904 0.000001000.00000 86 D9 -0.00686 -0.00686 0.000001000.00000 87 D10 -0.02491 -0.02491 0.000001000.00000 88 D11 -0.00671 -0.00671 0.000001000.00000 89 D12 0.03140 0.03140 0.000001000.00000 90 D13 0.04960 0.04960 0.000001000.00000 91 D14 0.12287 0.12287 0.000001000.00000 92 D15 0.14106 0.14106 0.000001000.00000 93 D16 -0.00845 -0.00845 0.000001000.00000 94 D17 0.00334 0.00334 0.000001000.00000 95 D18 -0.00889 -0.00889 0.000001000.00000 96 D19 -0.03232 -0.03232 0.000001000.00000 97 D20 -0.02053 -0.02053 0.000001000.00000 98 D21 -0.03276 -0.03276 0.000001000.00000 99 D22 -0.01079 -0.01079 0.000001000.00000 100 D23 0.00100 0.00100 0.000001000.00000 101 D24 -0.01123 -0.01123 0.000001000.00000 102 D25 0.00859 0.00859 0.000001000.00000 103 D26 0.00440 0.00440 0.000001000.00000 104 D27 -0.00372 -0.00372 0.000001000.00000 105 D28 -0.00791 -0.00791 0.000001000.00000 106 D29 -0.13655 -0.13655 0.000001000.00000 107 D30 -0.14074 -0.14074 0.000001000.00000 108 D31 -0.00901 -0.00901 0.000001000.00000 109 D32 -0.02799 -0.02799 0.000001000.00000 110 D33 -0.00178 -0.00178 0.000001000.00000 111 D34 0.04080 0.04080 0.000001000.00000 112 D35 0.02183 0.02183 0.000001000.00000 113 D36 0.04804 0.04804 0.000001000.00000 114 D37 0.00581 0.00581 0.000001000.00000 115 D38 -0.01317 -0.01317 0.000001000.00000 116 D39 0.01304 0.01304 0.000001000.00000 117 D40 -0.04819 -0.04819 0.000001000.00000 118 D41 0.12544 0.12544 0.000001000.00000 119 D42 -0.02575 -0.02575 0.000001000.00000 120 D43 -0.02194 -0.02194 0.000001000.00000 121 D44 0.03251 0.03251 0.000001000.00000 122 D45 0.01611 0.01611 0.000001000.00000 123 D46 -0.02520 -0.02520 0.000001000.00000 124 D47 0.00826 0.00826 0.000001000.00000 125 D48 -0.06407 -0.06407 0.000001000.00000 126 D49 -0.03061 -0.03061 0.000001000.00000 127 D50 0.00555 0.00555 0.000001000.00000 128 D51 -0.18165 -0.18165 0.000001000.00000 129 D52 -0.01409 -0.01409 0.000001000.00000 130 D53 0.04308 0.04308 0.000001000.00000 131 D54 -0.14412 -0.14412 0.000001000.00000 132 D55 0.02344 0.02344 0.000001000.00000 133 D56 0.04188 0.04188 0.000001000.00000 134 D57 0.16849 0.16849 0.000001000.00000 135 D58 0.01264 0.01264 0.000001000.00000 136 D59 0.00922 0.00922 0.000001000.00000 137 D60 0.13584 0.13584 0.000001000.00000 138 D61 -0.02002 -0.02002 0.000001000.00000 139 D62 -0.01611 -0.01611 0.000001000.00000 140 D63 0.00147 0.00147 0.000001000.00000 141 D64 -0.01004 -0.01004 0.000001000.00000 142 D65 -0.11775 -0.11775 0.000001000.00000 143 D66 -0.10017 -0.10017 0.000001000.00000 144 D67 -0.11168 -0.11168 0.000001000.00000 145 D68 0.03498 0.03498 0.000001000.00000 146 D69 0.05256 0.05256 0.000001000.00000 147 D70 0.04105 0.04105 0.000001000.00000 148 D71 0.07794 0.07794 0.000001000.00000 149 D72 0.05489 0.05489 0.000001000.00000 150 D73 0.06452 0.06452 0.000001000.00000 151 D74 0.21846 0.21846 0.000001000.00000 152 D75 0.19541 0.19541 0.000001000.00000 153 D76 0.20504 0.20504 0.000001000.00000 154 D77 0.05707 0.05707 0.000001000.00000 155 D78 0.03402 0.03402 0.000001000.00000 156 D79 0.04365 0.04365 0.000001000.00000 157 D80 -0.07488 -0.07488 0.000001000.00000 158 D81 -0.08959 -0.08959 0.000001000.00000 159 D82 -0.07812 -0.07812 0.000001000.00000 160 D83 -0.06055 -0.06055 0.000001000.00000 161 D84 -0.07526 -0.07526 0.000001000.00000 162 D85 -0.06379 -0.06379 0.000001000.00000 163 D86 -0.07113 -0.07113 0.000001000.00000 164 D87 -0.08584 -0.08584 0.000001000.00000 165 D88 -0.07437 -0.07437 0.000001000.00000 166 D89 -0.15206 -0.15206 0.000001000.00000 167 D90 -0.16332 -0.16332 0.000001000.00000 168 D91 -0.15103 -0.15103 0.000001000.00000 169 D92 0.19313 0.19313 0.000001000.00000 RFO step: Lambda0=1.159537713D-01 Lambda=-3.04517229D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.290 Iteration 1 RMS(Cart)= 0.02303371 RMS(Int)= 0.00070176 Iteration 2 RMS(Cart)= 0.00085801 RMS(Int)= 0.00037796 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00037796 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65784 0.02515 0.00000 -0.04291 -0.04257 2.61527 R2 2.82244 0.00264 0.00000 -0.01310 -0.01280 2.80964 R3 3.81915 0.06375 0.00000 0.20320 0.20266 4.02182 R4 2.04869 -0.00204 0.00000 -0.00201 -0.00201 2.04668 R5 2.81939 0.00990 0.00000 -0.00820 -0.00815 2.81124 R6 3.70066 0.07348 0.00000 0.15630 0.15617 3.85683 R7 2.08993 -0.00907 0.00000 -0.01090 -0.01137 2.07856 R8 2.64093 0.00020 0.00000 -0.00243 -0.00299 2.63794 R9 2.26413 0.01259 0.00000 0.00153 0.00153 2.26566 R10 2.64145 -0.00211 0.00000 0.00273 0.00235 2.64380 R11 2.26557 0.00684 0.00000 0.00096 0.00096 2.26653 R12 2.65041 -0.02482 0.00000 0.03038 0.03063 2.68104 R13 2.66492 0.00934 0.00000 -0.03736 -0.03716 2.62776 R14 2.05408 -0.00274 0.00000 0.00003 0.00003 2.05410 R15 2.67078 -0.00045 0.00000 -0.04209 -0.04200 2.62877 R16 2.05383 -0.00320 0.00000 -0.00045 -0.00045 2.05338 R17 2.87767 0.01439 0.00000 -0.01059 -0.01054 2.86712 R18 2.05610 -0.00134 0.00000 -0.00040 -0.00040 2.05570 R19 2.87989 0.00723 0.00000 -0.00859 -0.00828 2.87161 R20 2.05617 -0.00200 0.00000 -0.00016 -0.00016 2.05601 R21 2.88649 -0.01255 0.00000 0.00671 0.00680 2.89329 R22 2.04782 -0.00346 0.00000 0.00633 0.00692 2.05475 R23 2.06988 0.00387 0.00000 0.00054 0.00054 2.07042 R24 2.07206 -0.00112 0.00000 -0.00072 -0.00072 2.07134 R25 2.07923 -0.00015 0.00000 0.00130 0.00130 2.08053 R26 2.66767 0.05497 0.00000 -0.06357 -0.06343 2.60424 A1 1.86601 -0.00421 0.00000 0.01116 0.01044 1.87645 A2 1.87026 -0.00662 0.00000 -0.01550 -0.01554 1.85472 A3 2.27405 0.00489 0.00000 0.00665 0.00550 2.27955 A4 1.45917 0.04913 0.00000 -0.05192 -0.05186 1.40731 A5 2.08594 -0.00768 0.00000 0.01139 0.00950 2.09544 A6 1.66141 -0.01539 0.00000 -0.01599 -0.01555 1.64586 A7 1.87633 -0.00586 0.00000 0.00418 0.00426 1.88059 A8 1.96896 -0.02137 0.00000 0.00346 0.00334 1.97230 A9 2.23519 0.00192 0.00000 0.01454 0.01420 2.24939 A10 1.45233 0.05310 0.00000 -0.04159 -0.04137 1.41096 A11 2.12788 -0.00099 0.00000 -0.00124 -0.00278 2.12510 A12 1.55690 -0.00965 0.00000 -0.02032 -0.02026 1.53664 A13 1.87572 0.00266 0.00000 -0.00269 -0.00250 1.87322 A14 2.26729 0.00668 0.00000 0.00306 0.00296 2.27025 A15 2.14007 -0.00923 0.00000 -0.00044 -0.00055 2.13952 A16 1.92058 0.00221 0.00000 -0.00604 -0.00632 1.91426 A17 1.87927 0.00551 0.00000 -0.00556 -0.00501 1.87426 A18 2.26774 0.00117 0.00000 0.00705 0.00674 2.27448 A19 2.13467 -0.00616 0.00000 -0.00084 -0.00116 2.13351 A20 2.06918 0.00105 0.00000 0.00939 0.00904 2.07822 A21 2.09952 -0.00085 0.00000 -0.00703 -0.00684 2.09268 A22 2.10299 -0.00040 0.00000 -0.00100 -0.00086 2.10213 A23 2.07210 -0.00263 0.00000 0.00856 0.00792 2.08002 A24 2.10246 0.00045 0.00000 -0.00816 -0.00786 2.09459 A25 2.10483 0.00166 0.00000 0.00061 0.00089 2.10571 A26 1.63800 0.02196 0.00000 -0.02724 -0.02705 1.61095 A27 1.61562 0.00851 0.00000 -0.03791 -0.03759 1.57804 A28 1.82894 -0.01154 0.00000 -0.01047 -0.01035 1.81859 A29 2.08380 -0.00638 0.00000 0.01487 0.01320 2.09699 A30 2.07783 0.00148 0.00000 0.00861 0.00795 2.08578 A31 2.04348 -0.00327 0.00000 0.00831 0.00729 2.05077 A32 1.69153 0.01788 0.00000 -0.01583 -0.01572 1.67581 A33 1.33069 0.01665 0.00000 -0.03762 -0.03744 1.29325 A34 1.92495 -0.01598 0.00000 -0.00322 -0.00323 1.92172 A35 2.14187 0.00270 0.00000 0.00290 0.00157 2.14344 A36 2.08697 0.00165 0.00000 0.00494 0.00474 2.09171 A37 2.02206 -0.00979 0.00000 0.00773 0.00735 2.02941 A38 1.96821 -0.00996 0.00000 -0.00088 -0.00173 1.96647 A39 1.85388 -0.00357 0.00000 0.01180 0.01220 1.86608 A40 1.92305 0.00490 0.00000 -0.00324 -0.00302 1.92003 A41 1.85436 0.00404 0.00000 0.00991 0.01014 1.86450 A42 1.95849 0.00587 0.00000 -0.01161 -0.01147 1.94702 A43 1.90042 -0.00171 0.00000 -0.00427 -0.00458 1.89584 A44 1.91255 0.00300 0.00000 0.01359 0.01336 1.92590 A45 1.92798 0.00233 0.00000 0.00311 0.00311 1.93109 A46 1.91412 -0.00584 0.00000 -0.01001 -0.00999 1.90413 A47 1.90263 -0.00329 0.00000 0.00443 0.00435 1.90699 A48 1.93295 0.00371 0.00000 -0.00645 -0.00631 1.92663 A49 1.87338 0.00007 0.00000 -0.00499 -0.00502 1.86837 A50 1.46656 0.02129 0.00000 -0.00697 -0.00669 1.45987 A51 2.08507 0.01319 0.00000 0.03377 0.03398 2.11905 D1 0.03543 0.00057 0.00000 -0.01774 -0.01797 0.01746 D2 1.60445 0.05136 0.00000 -0.06187 -0.06186 1.54259 D3 -2.79246 0.01817 0.00000 -0.07784 -0.07822 -2.87068 D4 -1.50740 -0.04964 0.00000 0.03995 0.03988 -1.46753 D5 0.06162 0.00115 0.00000 -0.00418 -0.00401 0.05761 D6 1.94789 -0.03204 0.00000 -0.02015 -0.02037 1.92752 D7 2.80876 -0.02327 0.00000 0.07530 0.07523 2.88399 D8 -1.90540 0.02752 0.00000 0.03117 0.03135 -1.87406 D9 -0.01913 -0.00567 0.00000 0.01520 0.01498 -0.00414 D10 -0.09182 0.00105 0.00000 0.01649 0.01666 -0.07516 D11 3.10872 -0.00894 0.00000 0.00402 0.00428 3.11301 D12 1.75880 0.00822 0.00000 -0.01479 -0.01496 1.74384 D13 -1.32384 -0.00177 0.00000 -0.02726 -0.02734 -1.35118 D14 -2.91240 0.01877 0.00000 -0.06341 -0.06380 -2.97621 D15 0.28814 0.00878 0.00000 -0.07588 -0.07618 0.21196 D16 0.95411 -0.00445 0.00000 0.00540 0.00564 0.95975 D17 -1.13500 -0.00089 0.00000 -0.00320 -0.00306 -1.13806 D18 3.07309 0.00205 0.00000 0.00249 0.00269 3.07578 D19 -0.89194 -0.01444 0.00000 0.00828 0.00795 -0.88399 D20 -2.98106 -0.01088 0.00000 -0.00033 -0.00075 -2.98181 D21 1.22703 -0.00794 0.00000 0.00536 0.00501 1.23204 D22 -2.97208 -0.00993 0.00000 -0.00228 -0.00250 -2.97458 D23 1.22199 -0.00637 0.00000 -0.01088 -0.01120 1.21079 D24 -0.85311 -0.00343 0.00000 -0.00520 -0.00544 -0.85855 D25 0.03255 -0.00232 0.00000 0.01355 0.01364 0.04619 D26 -3.12505 0.00530 0.00000 0.00809 0.00823 -3.11682 D27 -1.91928 0.00457 0.00000 0.02208 0.02209 -1.89719 D28 1.20631 0.01219 0.00000 0.01662 0.01667 1.22298 D29 2.88386 -0.01789 0.00000 0.07253 0.07229 2.95614 D30 -0.27373 -0.01027 0.00000 0.06706 0.06687 -0.20686 D31 -1.01699 0.00304 0.00000 0.00061 0.00046 -1.01653 D32 1.11344 0.00184 0.00000 0.00735 0.00712 1.12056 D33 3.08287 -0.00193 0.00000 0.00478 0.00466 3.08754 D34 0.83611 0.01814 0.00000 -0.01164 -0.01152 0.82458 D35 2.96653 0.01695 0.00000 -0.00490 -0.00487 2.96167 D36 -1.34721 0.01318 0.00000 -0.00747 -0.00733 -1.35454 D37 2.97041 0.01372 0.00000 -0.00605 -0.00582 2.96459 D38 -1.18235 0.01253 0.00000 0.00070 0.00084 -1.18151 D39 0.78709 0.00875 0.00000 -0.00187 -0.00162 0.78547 D40 -0.92500 0.00578 0.00000 -0.00382 -0.00451 -0.92951 D41 2.57066 0.02630 0.00000 -0.07307 -0.07388 2.49678 D42 -0.09281 0.00292 0.00000 -0.00245 -0.00239 -0.09520 D43 3.06335 -0.00418 0.00000 0.00249 0.00249 3.06584 D44 0.11489 -0.00215 0.00000 -0.00903 -0.00900 0.10589 D45 -3.08019 0.00717 0.00000 0.00263 0.00250 -3.07768 D46 0.20283 -0.00691 0.00000 0.01253 0.01245 0.21528 D47 -2.84568 -0.00069 0.00000 0.00020 0.00005 -2.84563 D48 -3.10030 -0.00834 0.00000 0.02189 0.02203 -3.07826 D49 0.13438 -0.00212 0.00000 0.00956 0.00963 0.14402 D50 0.98317 0.00913 0.00000 0.01469 0.01509 0.99826 D51 -0.37935 -0.02192 0.00000 0.06943 0.06968 -0.30967 D52 3.04385 0.00283 0.00000 0.00170 0.00209 3.04593 D53 -1.99656 0.01060 0.00000 0.00589 0.00602 -1.99054 D54 2.92411 -0.02044 0.00000 0.06062 0.06061 2.98472 D55 0.06412 0.00431 0.00000 -0.00710 -0.00699 0.05713 D56 -1.23344 0.00143 0.00000 -0.02128 -0.02135 -1.25479 D57 0.42694 0.02305 0.00000 -0.07883 -0.07921 0.34773 D58 -3.14061 0.00115 0.00000 0.00540 0.00532 -3.13529 D59 1.81493 -0.00486 0.00000 -0.00942 -0.00935 1.80559 D60 -2.80787 0.01676 0.00000 -0.06697 -0.06721 -2.87508 D61 -0.09224 -0.00515 0.00000 0.01726 0.01732 -0.07492 D62 0.83455 0.00875 0.00000 0.01691 0.01673 0.85128 D63 -1.26194 0.00945 0.00000 0.00082 0.00062 -1.26133 D64 2.95982 0.01154 0.00000 0.01121 0.01098 2.97080 D65 -0.83885 -0.02076 0.00000 0.06841 0.06868 -0.77017 D66 -2.93534 -0.02006 0.00000 0.05231 0.05256 -2.88278 D67 1.28642 -0.01797 0.00000 0.06271 0.06293 1.34935 D68 2.72048 -0.00043 0.00000 -0.01422 -0.01432 2.70616 D69 0.62399 0.00026 0.00000 -0.03032 -0.03043 0.59356 D70 -1.43744 0.00235 0.00000 -0.01992 -0.02006 -1.45750 D71 -1.63479 -0.00683 0.00000 -0.02784 -0.02789 -1.66268 D72 0.38949 -0.00939 0.00000 -0.00916 -0.00902 0.38047 D73 2.44515 -0.01089 0.00000 -0.00921 -0.00911 2.43604 D74 -0.07391 0.02495 0.00000 -0.07205 -0.07200 -0.14591 D75 1.95037 0.02240 0.00000 -0.05338 -0.05313 1.89724 D76 -2.27715 0.02089 0.00000 -0.05343 -0.05322 -2.33037 D77 2.79577 0.00268 0.00000 -0.00704 -0.00699 2.78877 D78 -1.46314 0.00013 0.00000 0.01163 0.01188 -1.45126 D79 0.59252 -0.00138 0.00000 0.01158 0.01179 0.60431 D80 0.62073 -0.00764 0.00000 0.00798 0.00799 0.62872 D81 2.73262 -0.00498 0.00000 0.02291 0.02301 2.75564 D82 -1.49320 -0.00471 0.00000 0.01571 0.01582 -1.47738 D83 -1.40326 -0.00053 0.00000 -0.01182 -0.01210 -1.41537 D84 0.70863 0.00213 0.00000 0.00311 0.00292 0.71155 D85 2.76599 0.00240 0.00000 -0.00409 -0.00428 2.76171 D86 2.80484 -0.00426 0.00000 -0.00637 -0.00643 2.79841 D87 -1.36646 -0.00160 0.00000 0.00856 0.00859 -1.35786 D88 0.69091 -0.00133 0.00000 0.00136 0.00140 0.69230 D89 0.21983 -0.00699 0.00000 0.01231 0.01291 0.23274 D90 2.31956 -0.01829 0.00000 0.02230 0.02252 2.34208 D91 -1.85079 -0.00991 0.00000 0.01186 0.01217 -1.83862 D92 -1.22186 -0.00304 0.00000 -0.04609 -0.04635 -1.26821 Item Value Threshold Converged? Maximum Force 0.073478 0.000030 NO RMS Force 0.015638 0.000020 NO Maximum Displacement 0.108953 0.000120 NO RMS Displacement 0.023309 0.000080 NO Predicted change in Energy= 1.164571D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.528604 0.607020 -0.020521 2 6 0 -1.596374 -0.191002 0.351387 3 6 0 -2.790061 0.685493 0.492653 4 8 0 -2.400952 1.978267 0.137730 5 6 0 -1.022141 2.007397 -0.097513 6 8 0 -3.911740 0.415406 0.818743 7 8 0 -0.438314 3.022926 -0.355191 8 6 0 -3.002223 0.395238 -1.740015 9 6 0 -1.954059 1.292632 -2.069989 10 6 0 -0.648724 0.816198 -2.135061 11 6 0 -2.682716 -0.862574 -1.240565 12 6 0 -1.302389 -1.480750 -1.387929 13 6 0 -0.387070 -0.668266 -2.307831 14 1 0 0.535670 0.406198 -0.019101 15 1 0 -1.587394 -1.222804 0.732367 16 1 0 -3.474099 -1.526890 -0.899789 17 1 0 -4.032764 0.740938 -1.743542 18 1 0 -2.164108 2.351453 -2.194404 19 1 0 0.159840 1.500830 -2.381799 20 1 0 0.658307 -0.905582 -2.079101 21 1 0 -0.557969 -0.944124 -3.359892 22 1 0 -0.844992 -1.472395 -0.401525 23 1 0 -1.390891 -2.519864 -1.723775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383939 0.000000 3 C 2.320279 1.487646 0.000000 4 O 2.326165 2.323515 1.395937 0.000000 5 C 1.486795 2.316077 2.285009 1.399038 0.000000 6 O 3.490944 2.438662 1.198935 2.277892 3.423995 7 O 2.440646 3.488508 3.422447 2.277330 1.199396 8 C 3.019983 2.587286 2.261431 2.528523 3.036049 9 C 2.588881 2.862197 2.763088 2.354534 2.295653 10 C 2.128253 2.845156 3.392240 3.096172 2.389560 11 C 2.878961 2.040946 2.326388 3.170089 3.507251 12 C 2.612916 2.185199 3.231465 3.936911 3.729729 13 C 2.622628 2.960006 3.930617 4.128029 3.528172 14 H 1.083056 2.244888 3.376446 3.334628 2.235343 15 H 2.244133 1.099928 2.268363 3.355939 3.382663 16 H 3.742008 2.622192 2.702118 3.809752 4.375720 17 H 3.907156 3.345630 2.558897 2.780823 3.657483 18 H 3.231670 3.642452 3.222967 2.373649 2.412347 19 H 2.616961 3.662907 4.198711 3.624035 2.621384 20 H 2.816820 3.391383 4.586576 4.752892 3.903337 21 H 3.682161 3.926712 4.741308 4.916331 4.423805 22 H 2.137577 1.665358 3.039627 3.823464 3.497536 23 H 3.663608 3.126039 4.140598 4.971781 4.824604 6 7 8 9 10 6 O 0.000000 7 O 4.499107 0.000000 8 C 2.715671 3.923787 0.000000 9 C 3.598168 2.869134 1.418748 0.000000 10 C 4.419600 2.842860 2.423267 1.391087 0.000000 11 C 2.717440 4.573656 1.390549 2.421528 2.784873 12 C 3.908135 4.700666 2.555920 2.929424 2.502289 13 C 4.834575 4.176162 2.879667 2.521338 1.517217 14 H 4.525652 2.812270 3.934253 3.345244 2.459304 15 H 2.844956 4.530937 3.276045 3.783525 3.641534 16 H 2.630094 5.496672 2.150169 3.410219 3.872816 17 H 2.585715 4.478287 1.086985 2.175304 3.407444 18 H 3.985167 2.609970 2.176162 1.086601 2.157990 19 H 5.291444 2.604171 3.410698 2.146892 1.087832 20 H 5.570263 4.428049 3.899563 3.414189 2.162403 21 H 5.527847 4.977954 3.223705 2.935302 2.146435 22 H 3.802340 4.513917 3.151707 3.414554 2.877730 23 H 4.629782 5.788173 3.330837 3.869386 3.442278 11 12 13 14 15 11 C 0.000000 12 C 1.519592 0.000000 13 C 2.539056 1.531064 0.000000 14 H 3.668756 2.968623 2.691507 0.000000 15 H 2.285160 2.154859 3.315282 2.779524 0.000000 16 H 1.087994 2.226372 3.499938 4.537697 2.513176 17 H 2.155659 3.537980 3.949097 4.894521 3.995778 18 H 3.392452 4.009830 3.505629 3.975521 4.655524 19 H 3.868878 3.466368 2.238205 2.630933 4.490996 20 H 3.444913 2.157050 1.096106 2.445282 3.612223 21 H 3.002124 2.175033 1.100970 3.765674 4.228944 22 H 2.110237 1.087325 2.119038 2.362539 1.378103 23 H 2.156134 1.095621 2.185679 3.896074 2.784531 16 17 18 19 20 16 H 0.000000 17 H 2.483358 0.000000 18 H 4.293443 2.507770 0.000000 19 H 4.956708 4.308450 2.481817 0.000000 20 H 4.342071 4.982948 4.311334 2.476068 0.000000 21 H 3.859474 4.186433 3.846931 2.729417 1.766703 22 H 2.676461 4.106305 4.424512 3.710963 2.322810 23 H 2.450450 4.196750 4.954704 4.359329 2.632751 21 22 23 21 H 0.000000 22 H 3.018840 0.000000 23 H 2.419421 1.773004 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 -0.139753 -0.715905 -1.195034 2 6 0 0.020593 0.658648 -1.181694 3 6 0 -1.036041 1.230017 -0.304110 4 8 0 -1.758321 0.160276 0.227495 5 6 0 -1.316559 -1.037337 -0.345111 6 8 0 -1.278077 2.371963 -0.030572 7 8 0 -1.829176 -2.092778 -0.096477 8 6 0 0.410379 0.774244 1.373449 9 6 0 0.143290 -0.619133 1.376507 10 6 0 0.868574 -1.450519 0.529228 11 6 0 1.193111 1.309988 0.356623 12 6 0 2.094717 0.460119 -0.523143 13 6 0 2.197843 -0.988251 -0.037603 14 1 0 0.272968 -1.467394 -1.856803 15 1 0 0.618244 1.290602 -1.854962 16 1 0 1.332272 2.387033 0.290745 17 1 0 -0.107065 1.426705 2.072078 18 1 0 -0.669709 -1.015352 1.978791 19 1 0 0.664103 -2.518943 0.522917 20 1 0 2.505558 -1.628440 -0.872419 21 1 0 2.971848 -1.077832 0.740232 22 1 0 1.637326 0.429771 -1.509118 23 1 0 3.082126 0.926933 -0.609713 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2355940 1.1421859 0.8011556 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 865.5363261908 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 6.28D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999937 -0.000952 -0.002754 0.010879 Ang= -1.29 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.549622959 A.U. after 14 cycles NFock= 14 Conv=0.69D-08 -V/T= 2.0076 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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. 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=274641648. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.56D+02 5.23D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 2.81D+01 6.39D-01. 69 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 4.35D-01 9.90D-02. 69 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.00D-03 7.84D-03. 69 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 4.11D-06 2.47D-04. 57 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 4.58D-09 6.74D-06. 11 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 3.67D-12 2.24D-07. 3 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 3.06D-15 5.37D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 416 with 72 vectors. Isotropic polarizability for W= 0.000000 102.82 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. Calling FoFJK, ICntrl= 100127 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 0.003690892 0.027107442 0.008251655 2 6 -0.041316262 0.030851449 0.065167090 3 6 0.015002495 0.001091532 0.044683143 4 8 0.001895654 0.007945822 0.019436181 5 6 0.011436352 -0.002275467 0.027406584 6 8 -0.012647330 0.005234893 0.012652965 7 8 0.001945236 0.008701114 0.005095059 8 6 0.008091505 0.000926031 -0.046677951 9 6 -0.021094277 -0.017426815 -0.052206261 10 6 -0.004305159 -0.010820526 -0.002415800 11 6 0.013795218 -0.001272605 -0.012350858 12 6 0.019548512 -0.033345325 -0.041015246 13 6 -0.003714192 -0.004159697 -0.008685788 14 1 -0.001970283 -0.002092232 0.003611589 15 1 -0.010712402 0.030514112 0.023229976 16 1 0.000844299 0.004497847 0.004813268 17 1 0.002845831 -0.000309968 0.002406489 18 1 -0.000676712 -0.004284606 -0.004923838 19 1 -0.001582848 0.000763532 0.002862471 20 1 -0.000399182 0.000264232 -0.002468458 21 1 0.000072257 0.001963883 -0.000361631 22 1 0.018178124 -0.041782011 -0.041929474 23 1 0.001072272 -0.002092636 -0.006581168 ------------------------------------------------------------------- Cartesian Forces: Max 0.065167090 RMS 0.019719118 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.085791298 RMS 0.016721865 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 Eigenvalues --- -0.02878 0.00192 0.00657 0.01096 0.01157 Eigenvalues --- 0.01302 0.01533 0.01655 0.01776 0.02098 Eigenvalues --- 0.02259 0.02465 0.02878 0.03135 0.03208 Eigenvalues --- 0.03360 0.03738 0.04048 0.04312 0.04565 Eigenvalues --- 0.04821 0.05291 0.05710 0.05958 0.06257 Eigenvalues --- 0.07029 0.07719 0.08614 0.10788 0.10842 Eigenvalues --- 0.11533 0.12292 0.12374 0.12570 0.14571 Eigenvalues --- 0.14679 0.17081 0.18497 0.22186 0.23454 Eigenvalues --- 0.24508 0.25461 0.26265 0.27243 0.27484 Eigenvalues --- 0.29835 0.30369 0.31341 0.32352 0.32465 Eigenvalues --- 0.33472 0.33784 0.35891 0.35999 0.36106 Eigenvalues --- 0.36173 0.37134 0.40693 0.41975 0.42262 Eigenvalues --- 0.49024 0.91945 0.928431000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R3 R6 D41 D57 D51 1 0.47104 0.45794 -0.20309 -0.18360 0.17745 D74 D65 D30 D3 D75 1 -0.17236 0.17012 0.16630 -0.14915 -0.14571 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05241 -0.10625 0.00031 -0.02878 2 R2 -0.00068 -0.01709 0.00248 0.00192 3 R3 -0.11388 0.47104 -0.00113 0.00657 4 R4 0.00177 0.00037 -0.00238 0.01096 5 R5 -0.00097 -0.02510 0.00930 0.01157 6 R6 -0.14178 0.45794 0.00285 0.01302 7 R7 0.00593 -0.00391 0.00287 0.01533 8 R8 0.00213 0.00239 -0.00329 0.01655 9 R9 0.00085 0.00402 0.00333 0.01776 10 R10 0.00511 0.01119 -0.00487 0.02098 11 R11 0.00119 0.00003 -0.00107 0.02259 12 R12 -0.04900 0.10565 0.00905 0.02465 13 R13 0.05064 -0.09113 0.00331 0.02878 14 R14 -0.00071 0.00042 -0.00100 0.03135 15 R15 0.04727 -0.08966 -0.00403 0.03208 16 R16 -0.00099 -0.00215 0.00557 0.03360 17 R17 0.00731 -0.01763 -0.00366 0.03738 18 R18 0.00036 0.00082 0.00367 0.04048 19 R19 0.01668 -0.02184 -0.01016 0.04312 20 R20 0.00048 0.00200 0.00549 0.04565 21 R21 -0.00304 0.02466 -0.00228 0.04821 22 R22 -0.01105 -0.00139 0.00047 0.05291 23 R23 -0.00073 -0.00108 0.00383 0.05710 24 R24 -0.00015 -0.00070 0.01471 0.05958 25 R25 -0.00279 0.00213 0.02684 0.06257 26 R26 0.45032 -0.03172 0.01151 0.07029 27 A1 -0.00844 0.01879 0.00196 0.07719 28 A2 0.01541 -0.02816 -0.00473 0.08614 29 A3 -0.00769 0.00789 0.02651 0.10788 30 A4 0.12997 -0.08364 -0.00799 0.10842 31 A5 -0.02088 0.00979 -0.03274 0.11533 32 A6 0.00444 -0.02664 0.00974 0.12292 33 A7 -0.00346 0.02141 0.03548 0.12374 34 A8 -0.02847 -0.00493 -0.00967 0.12570 35 A9 -0.01790 0.02433 -0.02555 0.14571 36 A10 0.14049 -0.08425 0.05234 0.14679 37 A11 -0.01251 -0.01636 0.01360 0.17081 38 A12 0.02942 -0.03539 0.02029 0.18497 39 A13 -0.00188 -0.00835 0.02671 0.22186 40 A14 0.00246 0.00344 -0.00104 0.23454 41 A15 -0.00073 0.00579 -0.00699 0.24508 42 A16 0.00941 -0.01520 0.00510 0.25461 43 A17 -0.00020 -0.01172 0.01654 0.26265 44 A18 0.00335 0.00996 0.01457 0.27243 45 A19 -0.00390 0.00346 -0.01337 0.27484 46 A20 -0.01379 0.01518 0.03739 0.29835 47 A21 0.01109 -0.01352 0.00236 0.30369 48 A22 -0.00396 0.00645 -0.02575 0.31341 49 A23 -0.01787 0.01153 -0.00052 0.32352 50 A24 0.01484 -0.01465 0.00473 0.32465 51 A25 0.00019 0.00720 0.01442 0.33472 52 A26 0.04159 -0.07473 0.01061 0.33784 53 A27 0.08992 -0.06316 0.00929 0.35891 54 A28 -0.00085 -0.00786 0.00151 0.35999 55 A29 -0.01633 0.03552 0.00806 0.36106 56 A30 -0.01415 0.00849 0.00229 0.36173 57 A31 -0.01339 0.00593 -0.00440 0.37134 58 A32 0.04283 -0.06023 0.05193 0.40693 59 A33 0.14021 -0.07363 -0.02912 0.41975 60 A34 -0.04452 0.01391 -0.03392 0.42262 61 A35 0.00106 0.00951 0.16965 0.49024 62 A36 -0.01236 0.00986 -0.01029 0.91945 63 A37 -0.01736 0.00657 0.02793 0.92843 64 A38 0.00016 0.00054 0.000001000.00000 65 A39 -0.00450 0.04730 0.000001000.00000 66 A40 -0.00591 -0.02604 0.000001000.00000 67 A41 -0.01625 -0.00262 0.000001000.00000 68 A42 0.01233 -0.01587 0.000001000.00000 69 A43 0.01383 0.00055 0.000001000.00000 70 A44 -0.01024 0.02589 0.000001000.00000 71 A45 -0.00188 0.00967 0.000001000.00000 72 A46 0.00264 -0.01972 0.000001000.00000 73 A47 -0.00631 0.01218 0.000001000.00000 74 A48 0.00775 -0.02487 0.000001000.00000 75 A49 0.00871 -0.00441 0.000001000.00000 76 A50 0.08414 -0.00658 0.000001000.00000 77 A51 -0.08059 0.10022 0.000001000.00000 78 D1 0.00648 -0.02187 0.000001000.00000 79 D2 0.15487 -0.10954 0.000001000.00000 80 D3 0.15766 -0.14915 0.000001000.00000 81 D4 -0.13637 0.07183 0.000001000.00000 82 D5 0.01202 -0.01585 0.000001000.00000 83 D6 0.01481 -0.05546 0.000001000.00000 84 D7 -0.15379 0.13469 0.000001000.00000 85 D8 -0.00540 0.04701 0.000001000.00000 86 D9 -0.00261 0.00741 0.000001000.00000 87 D10 -0.02817 0.04143 0.000001000.00000 88 D11 -0.00913 -0.00083 0.000001000.00000 89 D12 0.02568 -0.01363 0.000001000.00000 90 D13 0.04472 -0.05589 0.000001000.00000 91 D14 0.10978 -0.09491 0.000001000.00000 92 D15 0.12882 -0.13717 0.000001000.00000 93 D16 -0.00916 0.03148 0.000001000.00000 94 D17 0.00130 0.00148 0.000001000.00000 95 D18 -0.01088 0.01489 0.000001000.00000 96 D19 -0.03235 0.03079 0.000001000.00000 97 D20 -0.02188 0.00079 0.000001000.00000 98 D21 -0.03406 0.01420 0.000001000.00000 99 D22 -0.00952 0.01630 0.000001000.00000 100 D23 0.00095 -0.01370 0.000001000.00000 101 D24 -0.01124 -0.00029 0.000001000.00000 102 D25 0.01753 -0.00450 0.000001000.00000 103 D26 0.00960 0.04338 0.000001000.00000 104 D27 0.00786 0.02536 0.000001000.00000 105 D28 -0.00008 0.07323 0.000001000.00000 106 D29 -0.12171 0.11842 0.000001000.00000 107 D30 -0.12965 0.16630 0.000001000.00000 108 D31 -0.01196 -0.01163 0.000001000.00000 109 D32 -0.03032 0.01871 0.000001000.00000 110 D33 -0.00315 0.00317 0.000001000.00000 111 D34 0.04131 -0.02146 0.000001000.00000 112 D35 0.02294 0.00888 0.000001000.00000 113 D36 0.05012 -0.00666 0.000001000.00000 114 D37 0.00205 -0.01854 0.000001000.00000 115 D38 -0.01632 0.01180 0.000001000.00000 116 D39 0.01086 -0.00374 0.000001000.00000 117 D40 -0.04272 -0.05432 0.000001000.00000 118 D41 0.12614 -0.20309 0.000001000.00000 119 D42 -0.03670 0.03287 0.000001000.00000 120 D43 -0.02954 -0.01058 0.000001000.00000 121 D44 0.04099 -0.04682 0.000001000.00000 122 D45 0.02406 -0.00847 0.000001000.00000 123 D46 -0.02153 0.01631 0.000001000.00000 124 D47 0.01852 -0.04146 0.000001000.00000 125 D48 -0.07138 0.07717 0.000001000.00000 126 D49 -0.03132 0.01940 0.000001000.00000 127 D50 0.00997 0.05060 0.000001000.00000 128 D51 -0.18441 0.17745 0.000001000.00000 129 D52 -0.01972 0.02956 0.000001000.00000 130 D53 0.05876 -0.00882 0.000001000.00000 131 D54 -0.13562 0.11803 0.000001000.00000 132 D55 0.02907 -0.02986 0.000001000.00000 133 D56 0.03926 -0.06903 0.000001000.00000 134 D57 0.16664 -0.18360 0.000001000.00000 135 D58 0.01817 -0.01637 0.000001000.00000 136 D59 -0.00036 -0.01192 0.000001000.00000 137 D60 0.12701 -0.12648 0.000001000.00000 138 D61 -0.02146 0.04075 0.000001000.00000 139 D62 -0.01788 0.04821 0.000001000.00000 140 D63 -0.00193 0.00937 0.000001000.00000 141 D64 -0.01304 0.02100 0.000001000.00000 142 D65 -0.11772 0.17012 0.000001000.00000 143 D66 -0.10177 0.13128 0.000001000.00000 144 D67 -0.11288 0.14291 0.000001000.00000 145 D68 0.02797 0.00583 0.000001000.00000 146 D69 0.04393 -0.03302 0.000001000.00000 147 D70 0.03281 -0.02138 0.000001000.00000 148 D71 0.07377 -0.04643 0.000001000.00000 149 D72 0.05126 -0.01979 0.000001000.00000 150 D73 0.06200 -0.00603 0.000001000.00000 151 D74 0.21888 -0.17236 0.000001000.00000 152 D75 0.19638 -0.14571 0.000001000.00000 153 D76 0.20711 -0.13196 0.000001000.00000 154 D77 0.06013 -0.02902 0.000001000.00000 155 D78 0.03763 -0.00237 0.000001000.00000 156 D79 0.04836 0.01139 0.000001000.00000 157 D80 -0.07548 0.01179 0.000001000.00000 158 D81 -0.08853 0.04842 0.000001000.00000 159 D82 -0.07716 0.03577 0.000001000.00000 160 D83 -0.05996 -0.04443 0.000001000.00000 161 D84 -0.07300 -0.00781 0.000001000.00000 162 D85 -0.06163 -0.02046 0.000001000.00000 163 D86 -0.07363 -0.03462 0.000001000.00000 164 D87 -0.08667 0.00201 0.000001000.00000 165 D88 -0.07531 -0.01064 0.000001000.00000 166 D89 -0.16745 0.00663 0.000001000.00000 167 D90 -0.17836 0.03112 0.000001000.00000 168 D91 -0.16534 0.01106 0.000001000.00000 169 D92 0.19644 -0.07677 0.000001000.00000 RFO step: Lambda0=3.264852117D-06 Lambda=-1.08181375D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.670 Iteration 1 RMS(Cart)= 0.05343726 RMS(Int)= 0.00083430 Iteration 2 RMS(Cart)= 0.00068770 RMS(Int)= 0.00045105 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00045105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61527 0.02438 0.00000 0.01247 0.01238 2.62765 R2 2.80964 0.00257 0.00000 -0.00431 -0.00429 2.80535 R3 4.02182 0.07492 0.00000 0.12414 0.12415 4.14597 R4 2.04668 -0.00154 0.00000 -0.00198 -0.00198 2.04470 R5 2.81124 0.01054 0.00000 -0.00310 -0.00340 2.80785 R6 3.85683 0.08579 0.00000 0.12342 0.12462 3.98145 R7 2.07856 -0.00601 0.00000 -0.01169 -0.01250 2.06606 R8 2.63794 0.00137 0.00000 0.00109 0.00134 2.63928 R9 2.26566 0.01410 0.00000 0.00246 0.00246 2.26812 R10 2.64380 -0.00051 0.00000 -0.00368 -0.00319 2.64061 R11 2.26653 0.00721 0.00000 0.00284 0.00284 2.26937 R12 2.68104 -0.02046 0.00000 -0.02383 -0.02437 2.65667 R13 2.62776 0.00752 0.00000 0.00139 0.00128 2.62904 R14 2.05410 -0.00280 0.00000 -0.00124 -0.00124 2.05286 R15 2.62877 -0.00162 0.00000 -0.00291 -0.00333 2.62545 R16 2.05338 -0.00348 0.00000 -0.00164 -0.00164 2.05173 R17 2.86712 0.01574 0.00000 0.01159 0.01152 2.87865 R18 2.05570 -0.00134 0.00000 -0.00075 -0.00075 2.05495 R19 2.87161 0.00746 0.00000 0.01527 0.01448 2.88610 R20 2.05601 -0.00186 0.00000 -0.00080 -0.00080 2.05521 R21 2.89329 -0.01305 0.00000 -0.00635 -0.00617 2.88712 R22 2.05475 -0.00588 0.00000 0.00099 0.00042 2.05517 R23 2.07042 0.00392 0.00000 0.00109 0.00109 2.07152 R24 2.07134 -0.00095 0.00000 -0.00087 -0.00087 2.07047 R25 2.08053 -0.00016 0.00000 -0.00076 -0.00076 2.07978 R26 2.60424 0.05984 0.00000 0.18994 0.19060 2.79483 A1 1.87645 -0.00329 0.00000 -0.00215 -0.00256 1.87389 A2 1.85472 -0.00662 0.00000 -0.00231 -0.00210 1.85263 A3 2.27955 0.00513 0.00000 -0.00009 -0.00038 2.27917 A4 1.40731 0.05210 0.00000 0.05996 0.05975 1.46706 A5 2.09544 -0.00702 0.00000 -0.00467 -0.00432 2.09111 A6 1.64586 -0.01817 0.00000 -0.02125 -0.02138 1.62448 A7 1.88059 -0.00560 0.00000 -0.00188 -0.00111 1.87948 A8 1.97230 -0.02153 0.00000 -0.03309 -0.03265 1.93965 A9 2.24939 0.00142 0.00000 -0.00645 -0.00768 2.24171 A10 1.41096 0.05573 0.00000 0.07420 0.07389 1.48485 A11 2.12510 0.00031 0.00000 0.00612 0.00649 2.13159 A12 1.53664 -0.01149 0.00000 -0.01886 -0.01956 1.51708 A13 1.87322 0.00207 0.00000 -0.00034 -0.00093 1.87229 A14 2.27025 0.00691 0.00000 0.00877 0.00901 2.27925 A15 2.13952 -0.00879 0.00000 -0.00870 -0.00844 2.13108 A16 1.91426 0.00254 0.00000 0.00099 0.00111 1.91537 A17 1.87426 0.00471 0.00000 0.00160 0.00153 1.87579 A18 2.27448 0.00154 0.00000 0.00324 0.00326 2.27774 A19 2.13351 -0.00575 0.00000 -0.00466 -0.00463 2.12889 A20 2.07822 0.00042 0.00000 0.00314 0.00306 2.08128 A21 2.09268 -0.00071 0.00000 0.00157 0.00155 2.09422 A22 2.10213 0.00016 0.00000 -0.00613 -0.00607 2.09606 A23 2.08002 -0.00291 0.00000 -0.00509 -0.00545 2.07457 A24 2.09459 0.00055 0.00000 0.00227 0.00235 2.09694 A25 2.10571 0.00195 0.00000 0.00135 0.00142 2.10713 A26 1.61095 0.02154 0.00000 0.01162 0.01177 1.62272 A27 1.57804 0.00813 0.00000 0.03771 0.03764 1.61568 A28 1.81859 -0.01184 0.00000 -0.01789 -0.01781 1.80077 A29 2.09699 -0.00439 0.00000 -0.00782 -0.00832 2.08867 A30 2.08578 0.00164 0.00000 0.00250 0.00228 2.08806 A31 2.05077 -0.00345 0.00000 -0.00538 -0.00523 2.04554 A32 1.67581 0.01779 0.00000 0.00939 0.00924 1.68505 A33 1.29325 0.01615 0.00000 0.05656 0.05642 1.34968 A34 1.92172 -0.01587 0.00000 -0.03299 -0.03254 1.88918 A35 2.14344 0.00500 0.00000 0.00238 0.00187 2.14531 A36 2.09171 0.00167 0.00000 -0.00082 -0.00123 2.09048 A37 2.02941 -0.01067 0.00000 -0.00827 -0.00798 2.02142 A38 1.96647 -0.00961 0.00000 -0.01166 -0.01196 1.95451 A39 1.86608 -0.00272 0.00000 -0.00990 -0.01085 1.85523 A40 1.92003 0.00400 0.00000 0.00571 0.00625 1.92627 A41 1.86450 0.00321 0.00000 -0.00378 -0.00297 1.86153 A42 1.94702 0.00642 0.00000 0.01370 0.01355 1.96057 A43 1.89584 -0.00155 0.00000 0.00515 0.00493 1.90077 A44 1.92590 0.00306 0.00000 0.00187 0.00168 1.92759 A45 1.93109 0.00302 0.00000 0.00249 0.00246 1.93355 A46 1.90413 -0.00621 0.00000 -0.01228 -0.01215 1.89198 A47 1.90699 -0.00340 0.00000 -0.00346 -0.00332 1.90367 A48 1.92663 0.00340 0.00000 0.01278 0.01276 1.93939 A49 1.86837 0.00008 0.00000 -0.00136 -0.00140 1.86697 A50 1.45987 0.02327 0.00000 0.05212 0.05200 1.51188 A51 2.11905 0.01630 0.00000 0.00755 0.00717 2.12622 D1 0.01746 0.00051 0.00000 -0.00172 -0.00177 0.01569 D2 1.54259 0.05456 0.00000 0.07120 0.07056 1.61316 D3 -2.87068 0.01777 0.00000 0.00696 0.00694 -2.86374 D4 -1.46753 -0.05305 0.00000 -0.06533 -0.06518 -1.53271 D5 0.05761 0.00100 0.00000 0.00759 0.00715 0.06476 D6 1.92752 -0.03578 0.00000 -0.05665 -0.05647 1.87106 D7 2.88399 -0.02294 0.00000 -0.03182 -0.03174 2.85226 D8 -1.87406 0.03111 0.00000 0.04110 0.04060 -1.83346 D9 -0.00414 -0.00567 0.00000 -0.02315 -0.02302 -0.02717 D10 -0.07516 0.00181 0.00000 -0.00804 -0.00813 -0.08329 D11 3.11301 -0.01026 0.00000 -0.01233 -0.01240 3.10061 D12 1.74384 0.00992 0.00000 0.00673 0.00712 1.75096 D13 -1.35118 -0.00215 0.00000 0.00244 0.00285 -1.34833 D14 -2.97621 0.02011 0.00000 0.01748 0.01730 -2.95890 D15 0.21196 0.00804 0.00000 0.01319 0.01303 0.22499 D16 0.95975 -0.00387 0.00000 -0.00485 -0.00451 0.95524 D17 -1.13806 -0.00057 0.00000 0.00070 0.00060 -1.13746 D18 3.07578 0.00238 0.00000 -0.00209 -0.00203 3.07375 D19 -0.88399 -0.01440 0.00000 -0.01821 -0.01772 -0.90172 D20 -2.98181 -0.01110 0.00000 -0.01265 -0.01262 -2.99442 D21 1.23204 -0.00815 0.00000 -0.01545 -0.01525 1.21679 D22 -2.97458 -0.00955 0.00000 -0.01614 -0.01573 -2.99031 D23 1.21079 -0.00625 0.00000 -0.01058 -0.01062 1.20017 D24 -0.85855 -0.00331 0.00000 -0.01337 -0.01326 -0.87181 D25 0.04619 -0.00283 0.00000 0.01079 0.01093 0.05712 D26 -3.11682 0.00711 0.00000 -0.00422 -0.00382 -3.12064 D27 -1.89719 0.00389 0.00000 0.02465 0.02342 -1.87377 D28 1.22298 0.01383 0.00000 0.00964 0.00867 1.23166 D29 2.95614 -0.01833 0.00000 0.00076 0.00049 2.95664 D30 -0.20686 -0.00839 0.00000 -0.01424 -0.01425 -0.22112 D31 -1.01653 0.00226 0.00000 -0.01079 -0.01065 -1.02718 D32 1.12056 0.00174 0.00000 -0.01404 -0.01262 1.10794 D33 3.08754 -0.00278 0.00000 -0.00210 -0.00172 3.08582 D34 0.82458 0.01930 0.00000 0.01818 0.01704 0.84162 D35 2.96167 0.01879 0.00000 0.01494 0.01508 2.97675 D36 -1.35454 0.01426 0.00000 0.02687 0.02597 -1.32857 D37 2.96459 0.01406 0.00000 0.01780 0.01736 2.98195 D38 -1.18151 0.01354 0.00000 0.01455 0.01539 -1.16612 D39 0.78547 0.00902 0.00000 0.02649 0.02629 0.81176 D40 -0.92951 0.00514 0.00000 0.00067 0.00199 -0.92752 D41 2.49678 0.02522 0.00000 0.01176 0.01318 2.50996 D42 -0.09520 0.00384 0.00000 -0.01620 -0.01642 -0.11162 D43 3.06584 -0.00541 0.00000 -0.00282 -0.00345 3.06239 D44 0.10589 -0.00327 0.00000 0.01532 0.01556 0.12145 D45 -3.07768 0.00781 0.00000 0.01943 0.01963 -3.05806 D46 0.21528 -0.00678 0.00000 -0.01348 -0.01374 0.20154 D47 -2.84563 -0.00103 0.00000 0.00718 0.00713 -2.83849 D48 -3.07826 -0.00781 0.00000 -0.02454 -0.02486 -3.10312 D49 0.14402 -0.00206 0.00000 -0.00387 -0.00399 0.14003 D50 0.99826 0.00925 0.00000 0.02965 0.02930 1.02756 D51 -0.30967 -0.02104 0.00000 -0.04360 -0.04373 -0.35340 D52 3.04593 0.00295 0.00000 -0.00453 -0.00455 3.04138 D53 -1.99054 0.01037 0.00000 0.04008 0.03975 -1.95079 D54 2.98472 -0.01993 0.00000 -0.03317 -0.03328 2.95144 D55 0.05713 0.00407 0.00000 0.00590 0.00590 0.06303 D56 -1.25479 0.00068 0.00000 0.00102 0.00130 -1.25349 D57 0.34773 0.02238 0.00000 0.05099 0.05098 0.39871 D58 -3.13529 0.00110 0.00000 0.01435 0.01449 -3.12080 D59 1.80559 -0.00517 0.00000 -0.01974 -0.01965 1.78593 D60 -2.87508 0.01652 0.00000 0.03023 0.03003 -2.84505 D61 -0.07492 -0.00475 0.00000 -0.00641 -0.00646 -0.08138 D62 0.85128 0.00958 0.00000 -0.00400 -0.00398 0.84730 D63 -1.26133 0.00982 0.00000 -0.00252 -0.00255 -1.26388 D64 2.97080 0.01171 0.00000 0.00510 0.00503 2.97583 D65 -0.77017 -0.01991 0.00000 -0.03910 -0.03881 -0.80899 D66 -2.88278 -0.01966 0.00000 -0.03762 -0.03739 -2.92017 D67 1.34935 -0.01777 0.00000 -0.03000 -0.02981 1.31954 D68 2.70616 -0.00003 0.00000 -0.00470 -0.00465 2.70151 D69 0.59356 0.00021 0.00000 -0.00322 -0.00322 0.59033 D70 -1.45750 0.00211 0.00000 0.00440 0.00436 -1.45315 D71 -1.66268 -0.00642 0.00000 0.00587 0.00638 -1.65630 D72 0.38047 -0.00954 0.00000 -0.01139 -0.01025 0.37021 D73 2.43604 -0.01080 0.00000 -0.00786 -0.00729 2.42875 D74 -0.14591 0.02457 0.00000 0.05407 0.05408 -0.09183 D75 1.89724 0.02145 0.00000 0.03681 0.03744 1.93468 D76 -2.33037 0.02019 0.00000 0.04034 0.04041 -2.28996 D77 2.78877 0.00270 0.00000 0.01710 0.01705 2.80582 D78 -1.45126 -0.00042 0.00000 -0.00017 0.00041 -1.45085 D79 0.60431 -0.00168 0.00000 0.00337 0.00338 0.60769 D80 0.62872 -0.00821 0.00000 -0.01756 -0.01774 0.61098 D81 2.75564 -0.00471 0.00000 -0.01553 -0.01577 2.73986 D82 -1.47738 -0.00466 0.00000 -0.01176 -0.01197 -1.48936 D83 -1.41537 -0.00159 0.00000 0.00331 0.00365 -1.41171 D84 0.71155 0.00191 0.00000 0.00534 0.00562 0.71717 D85 2.76171 0.00197 0.00000 0.00911 0.00942 2.77113 D86 2.79841 -0.00527 0.00000 -0.00827 -0.00816 2.79025 D87 -1.35786 -0.00178 0.00000 -0.00624 -0.00619 -1.36406 D88 0.69230 -0.00172 0.00000 -0.00247 -0.00239 0.68991 D89 0.23274 -0.00733 0.00000 -0.03612 -0.03518 0.19756 D90 2.34208 -0.01835 0.00000 -0.05712 -0.05635 2.28573 D91 -1.83862 -0.00974 0.00000 -0.04015 -0.03917 -1.87779 D92 -1.26821 -0.00391 0.00000 0.01747 0.01891 -1.24930 Item Value Threshold Converged? Maximum Force 0.085791 0.000030 NO RMS Force 0.016722 0.000020 NO Maximum Displacement 0.236392 0.000120 NO RMS Displacement 0.053372 0.000080 NO Predicted change in Energy=-5.579431D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.544956 0.641734 0.021127 2 6 0 -1.618310 -0.154110 0.405851 3 6 0 -2.793422 0.734759 0.597597 4 8 0 -2.397548 2.027197 0.246160 5 6 0 -1.024616 2.046215 -0.013235 6 8 0 -3.914741 0.483095 0.943836 7 8 0 -0.436823 3.065546 -0.253290 8 6 0 -2.991111 0.366615 -1.804828 9 6 0 -1.958463 1.258821 -2.142498 10 6 0 -0.649921 0.792522 -2.165118 11 6 0 -2.667672 -0.877150 -1.271962 12 6 0 -1.291079 -1.517879 -1.436189 13 6 0 -0.382839 -0.695857 -2.349179 14 1 0 0.517239 0.435743 0.014184 15 1 0 -1.604251 -1.185651 0.767878 16 1 0 -3.458179 -1.536461 -0.920941 17 1 0 -4.024187 0.702361 -1.816288 18 1 0 -2.174417 2.312864 -2.288001 19 1 0 0.160579 1.476449 -2.405619 20 1 0 0.662397 -0.934171 -2.123049 21 1 0 -0.548734 -0.950408 -3.406978 22 1 0 -0.831448 -1.510438 -0.450571 23 1 0 -1.391266 -2.556051 -1.773551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390492 0.000000 3 C 2.323052 1.485848 0.000000 4 O 2.324274 2.321813 1.396646 0.000000 5 C 1.484527 2.317226 2.285105 1.397351 0.000000 6 O 3.497429 2.443165 1.200239 2.274396 3.422302 7 O 2.441692 3.492358 3.422007 2.274217 1.200901 8 C 3.064878 2.653834 2.438494 2.704885 3.146103 9 C 2.657080 2.933626 2.912030 2.547329 2.454755 10 C 2.193951 2.905816 3.497217 3.223800 2.518480 11 C 2.912904 2.106894 2.471702 3.288297 3.581911 12 C 2.710055 2.315179 3.386398 4.077025 3.846890 13 C 2.726497 3.067583 4.067070 4.267302 3.658889 14 H 1.082006 2.249866 3.374945 3.329042 2.229728 15 H 2.240330 1.093314 2.265192 3.350209 3.375066 16 H 3.757512 2.656386 2.811814 3.897015 4.425124 17 H 3.935076 3.385217 2.709737 2.941910 3.748916 18 H 3.283274 3.694868 3.346678 2.559954 2.562753 19 H 2.661509 3.705069 4.277328 3.725489 2.729986 20 H 2.922100 3.493630 4.704245 4.872999 4.022441 21 H 3.779793 4.039275 4.890299 5.062575 4.552329 22 H 2.221805 1.786682 3.160523 3.931026 3.588642 23 H 3.763368 3.251255 4.291598 5.108620 4.941052 6 7 8 9 10 6 O 0.000000 7 O 4.494227 0.000000 8 C 2.902036 4.026895 0.000000 9 C 3.735537 3.024690 1.405850 0.000000 10 C 4.518893 2.977774 2.406735 1.389327 0.000000 11 C 2.883611 4.643192 1.391226 2.413127 2.767101 12 C 4.068417 4.810071 2.564628 2.941825 2.506067 13 C 4.970736 4.306253 2.868492 2.519142 1.523313 14 H 4.528680 2.810273 3.952480 3.384942 2.497781 15 H 2.855528 4.525300 3.309339 3.817224 3.664202 16 H 2.786477 5.545522 2.149676 3.399257 3.854666 17 H 2.770982 4.571300 1.086326 2.164088 3.393447 18 H 4.101409 2.779534 2.165255 1.085731 2.156531 19 H 5.367853 2.741284 3.394972 2.146377 1.087432 20 H 5.688991 4.549947 3.891198 3.417382 2.169197 21 H 5.684586 5.107461 3.204159 2.909800 2.142489 22 H 3.927498 4.597203 3.165672 3.435342 2.876847 23 H 4.794636 5.901229 3.332035 3.874414 3.451935 11 12 13 14 15 11 C 0.000000 12 C 1.527256 0.000000 13 C 2.532534 1.527800 0.000000 14 H 3.677161 3.031540 2.770585 0.000000 15 H 2.320988 2.250858 3.383458 2.774472 0.000000 16 H 1.087570 2.227587 3.493450 4.535195 2.532237 17 H 2.152041 3.541726 3.936802 4.903699 4.012306 18 H 3.384054 4.022494 3.502270 4.008571 4.680073 19 H 3.850145 3.465993 2.239957 2.658142 4.502498 20 H 3.437580 2.151409 1.095648 2.542735 3.682172 21 H 3.008913 2.181080 1.100570 3.842142 4.312641 22 H 2.108899 1.087547 2.114121 2.413001 1.478962 23 H 2.167836 1.096199 2.192850 3.973565 2.895207 16 17 18 19 20 16 H 0.000000 17 H 2.476760 0.000000 18 H 4.281845 2.497575 0.000000 19 H 4.937338 4.296370 2.483068 0.000000 20 H 4.334392 4.973571 4.314853 2.478459 0.000000 21 H 3.871525 4.164219 3.813646 2.719463 1.765099 22 H 2.668640 4.117675 4.449421 3.705109 2.315349 23 H 2.457364 4.189434 4.958257 4.366783 2.640108 21 22 23 21 H 0.000000 22 H 3.022235 0.000000 23 H 2.440498 1.776789 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 -0.185546 -0.709699 -1.187422 2 6 0 -0.131011 0.679638 -1.171992 3 6 0 -1.211981 1.163889 -0.274915 4 8 0 -1.829477 0.038521 0.275420 5 6 0 -1.316415 -1.118444 -0.316856 6 8 0 -1.543247 2.279980 0.016937 7 8 0 -1.753833 -2.208530 -0.066778 8 6 0 0.517703 0.775749 1.399538 9 6 0 0.352392 -0.620282 1.413098 10 6 0 1.053624 -1.387662 0.491343 11 6 0 1.175860 1.371944 0.328608 12 6 0 2.111667 0.603589 -0.602201 13 6 0 2.327039 -0.835405 -0.136280 14 1 0 0.250510 -1.423737 -1.873528 15 1 0 0.397868 1.346774 -1.857960 16 1 0 1.226831 2.456272 0.261960 17 1 0 0.006208 1.390282 2.134947 18 1 0 -0.382764 -1.075947 2.069395 19 1 0 0.920358 -2.466813 0.477858 20 1 0 2.635397 -1.446390 -0.991883 21 1 0 3.135254 -0.894339 0.608416 22 1 0 1.607130 0.547646 -1.564007 23 1 0 3.055666 1.146595 -0.727356 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2281977 1.0587027 0.7634452 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 851.2883631821 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 6.71D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999095 -0.004554 -0.023508 -0.035154 Ang= -4.88 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.607280626 A.U. after 13 cycles NFock= 13 Conv=0.86D-08 -V/T= 2.0082 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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. 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=274641662. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.63D+02 5.36D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 2.96D+01 6.45D-01. 69 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 4.71D-01 1.20D-01. 69 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.41D-03 8.81D-03. 69 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 5.30D-06 3.48D-04. 56 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 5.86D-09 8.63D-06. 9 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.41D-12 2.07D-07. 3 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 3.61D-15 5.43D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 413 with 72 vectors. Isotropic polarizability for W= 0.000000 104.37 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. Calling FoFJK, ICntrl= 100127 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 -0.003030804 0.016184068 0.005356395 2 6 -0.026450837 0.024198699 0.041294821 3 6 0.009923547 -0.000341249 0.028664135 4 8 0.000629425 0.003801316 0.007945328 5 6 0.007637600 -0.001114049 0.016220111 6 8 -0.005879760 0.002728467 0.006623153 7 8 0.001060340 0.004114788 0.003377403 8 6 0.001018863 -0.004449939 -0.026719202 9 6 -0.008053998 -0.009241210 -0.033750968 10 6 -0.002092258 -0.008914520 -0.002151248 11 6 0.012767930 -0.001462547 -0.006898891 12 6 0.008614045 -0.018356258 -0.024892432 13 6 -0.000839648 0.000890185 -0.004768028 14 1 -0.001249006 -0.002680982 0.002893080 15 1 -0.007304047 0.021904992 0.016657553 16 1 -0.000378512 0.004006183 0.004077421 17 1 0.001331252 0.000193913 0.002968160 18 1 -0.000142652 -0.001975385 -0.002534892 19 1 -0.001144125 0.001280377 0.002594605 20 1 0.000275853 0.000829326 -0.002468321 21 1 -0.000417215 0.001224830 -0.000070861 22 1 0.012607296 -0.032630593 -0.029193768 23 1 0.001116710 -0.000190412 -0.005223553 ------------------------------------------------------------------- Cartesian Forces: Max 0.041294821 RMS 0.012689840 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.051482290 RMS 0.009869877 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02483 0.00345 0.00583 0.01082 0.01090 Eigenvalues --- 0.01402 0.01485 0.01618 0.01728 0.01870 Eigenvalues --- 0.02006 0.02228 0.02545 0.02943 0.03025 Eigenvalues --- 0.03292 0.03655 0.03863 0.04236 0.04439 Eigenvalues --- 0.04692 0.05143 0.05169 0.05469 0.05798 Eigenvalues --- 0.06741 0.07313 0.08516 0.09086 0.10298 Eigenvalues --- 0.10669 0.11733 0.12125 0.12316 0.13289 Eigenvalues --- 0.14192 0.16002 0.18118 0.21497 0.22459 Eigenvalues --- 0.24212 0.25006 0.25500 0.26606 0.27619 Eigenvalues --- 0.29451 0.29915 0.31985 0.32374 0.32795 Eigenvalues --- 0.33504 0.33853 0.35013 0.36013 0.36056 Eigenvalues --- 0.36321 0.36677 0.37406 0.41346 0.41652 Eigenvalues --- 0.43346 0.91254 0.921031000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R3 R6 D41 D57 D74 1 0.48949 0.46882 -0.19320 -0.18100 -0.17632 D51 D65 D30 D3 D75 1 0.17277 0.16040 0.15617 -0.15246 -0.14601 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05110 -0.10290 0.00372 -0.02483 2 R2 -0.00091 -0.00772 0.00368 0.00345 3 R3 -0.07294 0.48949 -0.00195 0.00583 4 R4 0.00122 0.00008 -0.00361 0.01082 5 R5 -0.00183 -0.01368 0.00702 0.01090 6 R6 -0.09004 0.46882 0.00430 0.01402 7 R7 -0.00124 -0.00286 0.00194 0.01485 8 R8 0.00274 0.00304 -0.00147 0.01618 9 R9 0.00147 0.00182 0.00406 0.01728 10 R10 0.00446 0.00363 -0.00126 0.01870 11 R11 0.00187 -0.00020 -0.00655 0.02006 12 R12 -0.05250 0.09008 -0.00480 0.02228 13 R13 0.04698 -0.08389 -0.00258 0.02545 14 R14 -0.00102 0.00029 0.00373 0.02943 15 R15 0.04118 -0.08182 -0.00012 0.03025 16 R16 -0.00138 -0.00119 -0.00749 0.03292 17 R17 0.01079 -0.01555 -0.00182 0.03655 18 R18 0.00020 0.00061 -0.00724 0.03863 19 R19 0.02007 -0.01886 -0.01000 0.04236 20 R20 0.00028 0.00119 -0.00377 0.04439 21 R21 -0.00260 0.01837 -0.00237 0.04692 22 R22 -0.01130 0.00045 -0.01166 0.05143 23 R23 -0.00031 -0.00062 -0.00162 0.05169 24 R24 -0.00039 -0.00036 0.01813 0.05469 25 R25 -0.00280 0.00221 -0.00103 0.05798 26 R26 0.47293 -0.01929 0.00629 0.06741 27 A1 -0.00973 0.01695 0.00302 0.07313 28 A2 0.01320 -0.02743 0.00276 0.08516 29 A3 -0.01083 0.01565 0.01785 0.09086 30 A4 0.13661 -0.07793 0.01630 0.10298 31 A5 -0.01993 0.00863 0.04053 0.10669 32 A6 0.00090 -0.03604 -0.01942 0.11733 33 A7 -0.00180 0.01720 0.00685 0.12125 34 A8 -0.03566 -0.00110 -0.01250 0.12316 35 A9 -0.02137 0.02364 0.02327 0.13289 36 A10 0.15044 -0.07992 -0.00242 0.14192 37 A11 -0.01056 -0.00862 0.00617 0.16002 38 A12 0.02286 -0.04560 0.02667 0.18118 39 A13 -0.00298 -0.00542 0.04506 0.21497 40 A14 0.00539 0.00377 -0.01131 0.22459 41 A15 -0.00273 0.00275 -0.01758 0.24212 42 A16 0.00896 -0.01572 -0.02042 0.25006 43 A17 0.00063 -0.00719 0.00310 0.25500 44 A18 0.00363 0.00447 -0.04265 0.26606 45 A19 -0.00478 0.00385 0.01065 0.27619 46 A20 -0.01095 0.01706 0.03806 0.29451 47 A21 0.01031 -0.01481 -0.00018 0.29915 48 A22 -0.00550 0.00515 -0.01383 0.31985 49 A23 -0.01881 0.01729 0.01261 0.32374 50 A24 0.01449 -0.01606 -0.00797 0.32795 51 A25 0.00076 0.00324 0.00698 0.33504 52 A26 0.04287 -0.07993 0.00758 0.33853 53 A27 0.09333 -0.05811 -0.05364 0.35013 54 A28 -0.00555 -0.00704 -0.00778 0.36013 55 A29 -0.02201 0.03409 -0.00107 0.36056 56 A30 -0.01266 0.01144 -0.00439 0.36321 57 A31 -0.01376 0.00899 -0.03408 0.36677 58 A32 0.04067 -0.06373 0.00613 0.37406 59 A33 0.14662 -0.07277 0.01303 0.41346 60 A34 -0.04805 0.01243 -0.00410 0.41652 61 A35 -0.00486 0.00747 0.01106 0.43346 62 A36 -0.01258 0.01413 -0.00328 0.91254 63 A37 -0.01651 0.00950 0.01036 0.92103 64 A38 -0.00458 0.00536 0.000001000.00000 65 A39 -0.00764 0.03919 0.000001000.00000 66 A40 -0.00256 -0.02480 0.000001000.00000 67 A41 -0.01238 0.00356 0.000001000.00000 68 A42 0.01409 -0.01849 0.000001000.00000 69 A43 0.01209 -0.00037 0.000001000.00000 70 A44 -0.00773 0.02327 0.000001000.00000 71 A45 -0.00127 0.00600 0.000001000.00000 72 A46 -0.00185 -0.01390 0.000001000.00000 73 A47 -0.00590 0.00890 0.000001000.00000 74 A48 0.01032 -0.02079 0.000001000.00000 75 A49 0.00702 -0.00465 0.000001000.00000 76 A50 0.08783 -0.00039 0.000001000.00000 77 A51 -0.07334 0.09614 0.000001000.00000 78 D1 0.00459 -0.01807 0.000001000.00000 79 D2 0.16086 -0.10127 0.000001000.00000 80 D3 0.14802 -0.15246 0.000001000.00000 81 D4 -0.14495 0.07011 0.000001000.00000 82 D5 0.01132 -0.01308 0.000001000.00000 83 D6 -0.00153 -0.06428 0.000001000.00000 84 D7 -0.15304 0.14039 0.000001000.00000 85 D8 0.00323 0.05719 0.000001000.00000 86 D9 -0.00961 0.00600 0.000001000.00000 87 D10 -0.02520 0.03928 0.000001000.00000 88 D11 -0.01069 0.00822 0.000001000.00000 89 D12 0.02928 -0.01292 0.000001000.00000 90 D13 0.04379 -0.04398 0.000001000.00000 91 D14 0.11061 -0.10014 0.000001000.00000 92 D15 0.12512 -0.13120 0.000001000.00000 93 D16 -0.00800 0.02496 0.000001000.00000 94 D17 0.00260 0.00223 0.000001000.00000 95 D18 -0.00926 0.01106 0.000001000.00000 96 D19 -0.03460 0.02781 0.000001000.00000 97 D20 -0.02400 0.00507 0.000001000.00000 98 D21 -0.03587 0.01390 0.000001000.00000 99 D22 -0.01482 0.01612 0.000001000.00000 100 D23 -0.00422 -0.00662 0.000001000.00000 101 D24 -0.01609 0.00221 0.000001000.00000 102 D25 0.01758 -0.00900 0.000001000.00000 103 D26 0.00723 0.02653 0.000001000.00000 104 D27 0.00869 0.01632 0.000001000.00000 105 D28 -0.00166 0.05185 0.000001000.00000 106 D29 -0.11695 0.12064 0.000001000.00000 107 D30 -0.12729 0.15617 0.000001000.00000 108 D31 -0.01331 -0.00990 0.000001000.00000 109 D32 -0.02711 0.01056 0.000001000.00000 110 D33 -0.00123 0.00027 0.000001000.00000 111 D34 0.04058 -0.02168 0.000001000.00000 112 D35 0.02678 -0.00122 0.000001000.00000 113 D36 0.05267 -0.01151 0.000001000.00000 114 D37 0.00888 -0.01465 0.000001000.00000 115 D38 -0.00492 0.00581 0.000001000.00000 116 D39 0.02097 -0.00448 0.000001000.00000 117 D40 -0.04233 -0.03721 0.000001000.00000 118 D41 0.11875 -0.19320 0.000001000.00000 119 D42 -0.03493 0.03630 0.000001000.00000 120 D43 -0.02587 0.00440 0.000001000.00000 121 D44 0.03827 -0.04795 0.000001000.00000 122 D45 0.02550 -0.02006 0.000001000.00000 123 D46 -0.02664 0.02250 0.000001000.00000 124 D47 0.01301 -0.02753 0.000001000.00000 125 D48 -0.06999 0.07454 0.000001000.00000 126 D49 -0.03034 0.02451 0.000001000.00000 127 D50 0.01894 0.04542 0.000001000.00000 128 D51 -0.18167 0.17277 0.000001000.00000 129 D52 -0.01668 0.02238 0.000001000.00000 130 D53 0.06083 -0.00477 0.000001000.00000 131 D54 -0.13978 0.12258 0.000001000.00000 132 D55 0.02521 -0.02781 0.000001000.00000 133 D56 0.03685 -0.07121 0.000001000.00000 134 D57 0.16718 -0.18100 0.000001000.00000 135 D58 0.02006 -0.01674 0.000001000.00000 136 D59 -0.00223 -0.02203 0.000001000.00000 137 D60 0.12810 -0.13182 0.000001000.00000 138 D61 -0.01901 0.03244 0.000001000.00000 139 D62 -0.01300 0.03785 0.000001000.00000 140 D63 0.00042 0.00718 0.000001000.00000 141 D64 -0.00625 0.01769 0.000001000.00000 142 D65 -0.11416 0.16040 0.000001000.00000 143 D66 -0.10075 0.12974 0.000001000.00000 144 D67 -0.10742 0.14025 0.000001000.00000 145 D68 0.02915 -0.00029 0.000001000.00000 146 D69 0.04256 -0.03095 0.000001000.00000 147 D70 0.03589 -0.02044 0.000001000.00000 148 D71 0.07391 -0.05009 0.000001000.00000 149 D72 0.05215 -0.01978 0.000001000.00000 150 D73 0.06080 -0.01077 0.000001000.00000 151 D74 0.21949 -0.17632 0.000001000.00000 152 D75 0.19772 -0.14601 0.000001000.00000 153 D76 0.20637 -0.13700 0.000001000.00000 154 D77 0.06096 -0.03078 0.000001000.00000 155 D78 0.03920 -0.00047 0.000001000.00000 156 D79 0.04785 0.00854 0.000001000.00000 157 D80 -0.07917 0.02252 0.000001000.00000 158 D81 -0.08957 0.05071 0.000001000.00000 159 D82 -0.07849 0.03819 0.000001000.00000 160 D83 -0.06022 -0.02949 0.000001000.00000 161 D84 -0.07062 -0.00130 0.000001000.00000 162 D85 -0.05954 -0.01382 0.000001000.00000 163 D86 -0.07519 -0.02071 0.000001000.00000 164 D87 -0.08559 0.00748 0.000001000.00000 165 D88 -0.07451 -0.00505 0.000001000.00000 166 D89 -0.16260 0.00484 0.000001000.00000 167 D90 -0.17809 0.03287 0.000001000.00000 168 D91 -0.16169 0.01263 0.000001000.00000 169 D92 0.19376 -0.08113 0.000001000.00000 RFO step: Lambda0=5.464857674D-04 Lambda=-6.36506327D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.738 Iteration 1 RMS(Cart)= 0.05449962 RMS(Int)= 0.00174550 Iteration 2 RMS(Cart)= 0.00182731 RMS(Int)= 0.00047928 Iteration 3 RMS(Cart)= 0.00000226 RMS(Int)= 0.00047928 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047928 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62765 0.01124 0.00000 0.00996 0.00971 2.63736 R2 2.80535 0.00100 0.00000 -0.00352 -0.00335 2.80200 R3 4.14597 0.04561 0.00000 0.08199 0.08150 4.22747 R4 2.04470 -0.00073 0.00000 -0.00090 -0.00090 2.04379 R5 2.80785 0.00435 0.00000 -0.00480 -0.00505 2.80279 R6 3.98145 0.05148 0.00000 0.07976 0.08080 4.06225 R7 2.06606 -0.00337 0.00000 -0.00902 -0.01037 2.05570 R8 2.63928 0.00118 0.00000 0.00224 0.00221 2.64149 R9 2.26812 0.00683 0.00000 0.00134 0.00134 2.26946 R10 2.64061 0.00017 0.00000 -0.00045 -0.00019 2.64042 R11 2.26937 0.00334 0.00000 0.00146 0.00146 2.27084 R12 2.65667 -0.00845 0.00000 -0.01179 -0.01199 2.64468 R13 2.62904 0.00288 0.00000 0.00471 0.00487 2.63391 R14 2.05286 -0.00124 0.00000 -0.00012 -0.00012 2.05274 R15 2.62545 -0.00193 0.00000 0.00126 0.00090 2.62634 R16 2.05173 -0.00155 0.00000 -0.00003 -0.00003 2.05170 R17 2.87865 0.00717 0.00000 0.00289 0.00278 2.88143 R18 2.05495 -0.00063 0.00000 -0.00029 -0.00029 2.05466 R19 2.88610 0.00328 0.00000 0.00750 0.00734 2.89344 R20 2.05521 -0.00083 0.00000 -0.00009 -0.00009 2.05512 R21 2.88712 -0.00583 0.00000 0.00001 0.00045 2.88758 R22 2.05517 -0.00307 0.00000 0.00370 0.00361 2.05878 R23 2.07152 0.00169 0.00000 -0.00056 -0.00056 2.07096 R24 2.07047 -0.00043 0.00000 -0.00035 -0.00035 2.07013 R25 2.07978 -0.00015 0.00000 -0.00107 -0.00107 2.07871 R26 2.79483 0.04220 0.00000 0.22375 0.22429 3.01912 A1 1.87389 -0.00183 0.00000 -0.00254 -0.00324 1.87065 A2 1.85263 -0.00251 0.00000 0.00730 0.00728 1.85991 A3 2.27917 0.00184 0.00000 -0.00855 -0.00883 2.27035 A4 1.46706 0.02918 0.00000 0.06597 0.06575 1.53282 A5 2.09111 -0.00336 0.00000 -0.00219 -0.00235 2.08876 A6 1.62448 -0.01068 0.00000 -0.01705 -0.01708 1.60740 A7 1.87948 -0.00203 0.00000 -0.00029 0.00053 1.88001 A8 1.93965 -0.01221 0.00000 -0.03236 -0.03231 1.90734 A9 2.24171 -0.00060 0.00000 -0.00985 -0.01105 2.23066 A10 1.48485 0.03185 0.00000 0.08356 0.08349 1.56834 A11 2.13159 0.00044 0.00000 0.00351 0.00346 2.13505 A12 1.51708 -0.00730 0.00000 -0.01469 -0.01523 1.50185 A13 1.87229 0.00070 0.00000 -0.00014 -0.00061 1.87168 A14 2.27925 0.00367 0.00000 0.00420 0.00439 2.28364 A15 2.13108 -0.00422 0.00000 -0.00450 -0.00428 2.12680 A16 1.91537 0.00094 0.00000 -0.00105 -0.00115 1.91423 A17 1.87579 0.00233 0.00000 0.00128 0.00147 1.87726 A18 2.27774 0.00075 0.00000 0.00182 0.00171 2.27946 A19 2.12889 -0.00284 0.00000 -0.00290 -0.00300 2.12589 A20 2.08128 0.00002 0.00000 -0.00031 -0.00037 2.08091 A21 2.09422 -0.00001 0.00000 0.00293 0.00284 2.09706 A22 2.09606 -0.00022 0.00000 -0.00565 -0.00566 2.09039 A23 2.07457 -0.00206 0.00000 -0.00733 -0.00809 2.06647 A24 2.09694 0.00063 0.00000 0.00338 0.00356 2.10050 A25 2.10713 0.00102 0.00000 0.00108 0.00120 2.10833 A26 1.62272 0.01120 0.00000 0.01893 0.01934 1.64206 A27 1.61568 0.00600 0.00000 0.04300 0.04321 1.65889 A28 1.80077 -0.00649 0.00000 -0.01536 -0.01553 1.78525 A29 2.08867 -0.00293 0.00000 -0.01525 -0.01651 2.07217 A30 2.08806 0.00076 0.00000 0.00034 0.00022 2.08828 A31 2.04554 -0.00189 0.00000 -0.00260 -0.00254 2.04301 A32 1.68505 0.00943 0.00000 0.01699 0.01688 1.70193 A33 1.34968 0.01105 0.00000 0.06656 0.06684 1.41651 A34 1.88918 -0.00942 0.00000 -0.03575 -0.03558 1.85360 A35 2.14531 0.00208 0.00000 -0.00291 -0.00439 2.14092 A36 2.09048 0.00031 0.00000 -0.00705 -0.00732 2.08316 A37 2.02142 -0.00521 0.00000 -0.00156 -0.00119 2.02023 A38 1.95451 -0.00503 0.00000 -0.00738 -0.00821 1.94629 A39 1.85523 -0.00201 0.00000 -0.00720 -0.00787 1.84736 A40 1.92627 0.00223 0.00000 0.00600 0.00677 1.93304 A41 1.86153 0.00126 0.00000 -0.00484 -0.00341 1.85812 A42 1.96057 0.00390 0.00000 0.01165 0.01144 1.97201 A43 1.90077 -0.00065 0.00000 0.00046 -0.00018 1.90059 A44 1.92759 0.00161 0.00000 0.00028 0.00018 1.92777 A45 1.93355 0.00155 0.00000 0.00246 0.00253 1.93607 A46 1.89198 -0.00381 0.00000 -0.01158 -0.01159 1.88040 A47 1.90367 -0.00171 0.00000 -0.00075 -0.00060 1.90307 A48 1.93939 0.00240 0.00000 0.01079 0.01069 1.95009 A49 1.86697 -0.00006 0.00000 -0.00115 -0.00118 1.86578 A50 1.51188 0.01457 0.00000 0.05177 0.05137 1.56324 A51 2.12622 0.00812 0.00000 -0.01424 -0.01488 2.11134 D1 0.01569 0.00013 0.00000 -0.00012 -0.00028 0.01541 D2 1.61316 0.03104 0.00000 0.08282 0.08230 1.69545 D3 -2.86374 0.00933 0.00000 0.02697 0.02684 -2.83690 D4 -1.53271 -0.03025 0.00000 -0.07324 -0.07320 -1.60591 D5 0.06476 0.00066 0.00000 0.00971 0.00937 0.07414 D6 1.87106 -0.02105 0.00000 -0.04614 -0.04608 1.82497 D7 2.85226 -0.01339 0.00000 -0.05080 -0.05069 2.80157 D8 -1.83346 0.01751 0.00000 0.03214 0.03189 -1.80157 D9 -0.02717 -0.00419 0.00000 -0.02371 -0.02357 -0.05074 D10 -0.08329 0.00034 0.00000 -0.01221 -0.01222 -0.09551 D11 3.10061 -0.00626 0.00000 -0.01762 -0.01765 3.08295 D12 1.75096 0.00638 0.00000 0.01502 0.01530 1.76626 D13 -1.34833 -0.00021 0.00000 0.00961 0.00987 -1.33846 D14 -2.95890 0.01108 0.00000 0.03330 0.03328 -2.92563 D15 0.22499 0.00449 0.00000 0.02789 0.02784 0.25283 D16 0.95524 -0.00180 0.00000 -0.00898 -0.00849 0.94675 D17 -1.13746 -0.00029 0.00000 0.00111 0.00129 -1.13617 D18 3.07375 0.00110 0.00000 -0.00596 -0.00569 3.06806 D19 -0.90172 -0.00787 0.00000 -0.02405 -0.02398 -0.92569 D20 -2.99442 -0.00635 0.00000 -0.01397 -0.01419 -3.00861 D21 1.21679 -0.00497 0.00000 -0.02104 -0.02117 1.19562 D22 -2.99031 -0.00552 0.00000 -0.02354 -0.02333 -3.01364 D23 1.20017 -0.00400 0.00000 -0.01345 -0.01355 1.18662 D24 -0.87181 -0.00262 0.00000 -0.02052 -0.02053 -0.89233 D25 0.05712 -0.00065 0.00000 0.01231 0.01256 0.06969 D26 -3.12064 0.00385 0.00000 -0.00187 -0.00141 -3.12204 D27 -1.87377 0.00241 0.00000 0.02054 0.01948 -1.85429 D28 1.23166 0.00691 0.00000 0.00636 0.00551 1.23716 D29 2.95664 -0.00930 0.00000 -0.01509 -0.01536 2.94128 D30 -0.22112 -0.00480 0.00000 -0.02927 -0.02933 -0.25045 D31 -1.02718 0.00027 0.00000 -0.01164 -0.01180 -1.03898 D32 1.10794 0.00050 0.00000 -0.01834 -0.01700 1.09094 D33 3.08582 -0.00115 0.00000 0.00112 0.00131 3.08713 D34 0.84162 0.00978 0.00000 0.01870 0.01754 0.85916 D35 2.97675 0.01001 0.00000 0.01200 0.01234 2.98909 D36 -1.32857 0.00836 0.00000 0.03146 0.03065 -1.29791 D37 2.98195 0.00743 0.00000 0.01431 0.01398 2.99593 D38 -1.16612 0.00766 0.00000 0.00761 0.00878 -1.15733 D39 0.81176 0.00601 0.00000 0.02708 0.02710 0.83885 D40 -0.92752 0.00334 0.00000 0.00510 0.00550 -0.92201 D41 2.50996 0.01408 0.00000 0.03658 0.03703 2.54699 D42 -0.11162 0.00079 0.00000 -0.02033 -0.02057 -0.13218 D43 3.06239 -0.00343 0.00000 -0.00783 -0.00833 3.05406 D44 0.12145 -0.00056 0.00000 0.02044 0.02065 0.14210 D45 -3.05806 0.00544 0.00000 0.02541 0.02563 -3.03243 D46 0.20154 -0.00442 0.00000 -0.01889 -0.01921 0.18233 D47 -2.83849 0.00010 0.00000 0.01300 0.01273 -2.82577 D48 -3.10312 -0.00583 0.00000 -0.04049 -0.04068 3.13938 D49 0.14003 -0.00130 0.00000 -0.00860 -0.00874 0.13128 D50 1.02756 0.00601 0.00000 0.02543 0.02551 1.05307 D51 -0.35340 -0.01315 0.00000 -0.06470 -0.06460 -0.41799 D52 3.04138 0.00114 0.00000 -0.00927 -0.00914 3.03224 D53 -1.95079 0.00740 0.00000 0.04623 0.04609 -1.90470 D54 2.95144 -0.01176 0.00000 -0.04390 -0.04401 2.90742 D55 0.06303 0.00253 0.00000 0.01153 0.01144 0.07447 D56 -1.25349 0.00125 0.00000 0.01679 0.01677 -1.23672 D57 0.39871 0.01434 0.00000 0.07586 0.07553 0.47424 D58 -3.12080 0.00185 0.00000 0.02317 0.02310 -3.09770 D59 1.78593 -0.00332 0.00000 -0.01516 -0.01518 1.77075 D60 -2.84505 0.00977 0.00000 0.04391 0.04358 -2.80147 D61 -0.08138 -0.00272 0.00000 -0.00878 -0.00885 -0.09023 D62 0.84730 0.00412 0.00000 -0.01121 -0.01114 0.83616 D63 -1.26388 0.00417 0.00000 -0.01209 -0.01218 -1.27606 D64 2.97583 0.00563 0.00000 -0.00519 -0.00530 2.97052 D65 -0.80899 -0.01199 0.00000 -0.05639 -0.05594 -0.86492 D66 -2.92017 -0.01194 0.00000 -0.05727 -0.05698 -2.97715 D67 1.31954 -0.01047 0.00000 -0.05037 -0.05010 1.26944 D68 2.70151 -0.00037 0.00000 -0.00567 -0.00555 2.69597 D69 0.59033 -0.00032 0.00000 -0.00654 -0.00659 0.58374 D70 -1.45315 0.00115 0.00000 0.00036 0.00029 -1.45286 D71 -1.65630 -0.00236 0.00000 0.01556 0.01608 -1.64022 D72 0.37021 -0.00467 0.00000 0.00162 0.00323 0.37344 D73 2.42875 -0.00542 0.00000 0.00119 0.00202 2.43078 D74 -0.09183 0.01577 0.00000 0.08002 0.07992 -0.01192 D75 1.93468 0.01346 0.00000 0.06608 0.06707 2.00175 D76 -2.28996 0.01271 0.00000 0.06564 0.06586 -2.22410 D77 2.80582 0.00270 0.00000 0.02588 0.02550 2.83132 D78 -1.45085 0.00039 0.00000 0.01194 0.01265 -1.43820 D79 0.60769 -0.00036 0.00000 0.01151 0.01145 0.61913 D80 0.61098 -0.00513 0.00000 -0.02164 -0.02192 0.58907 D81 2.73986 -0.00330 0.00000 -0.01889 -0.01905 2.72082 D82 -1.48936 -0.00300 0.00000 -0.01436 -0.01449 -1.50384 D83 -1.41171 -0.00082 0.00000 -0.00621 -0.00626 -1.41797 D84 0.71717 0.00102 0.00000 -0.00347 -0.00339 0.71378 D85 2.77113 0.00132 0.00000 0.00107 0.00118 2.77231 D86 2.79025 -0.00306 0.00000 -0.01036 -0.01042 2.77983 D87 -1.36406 -0.00122 0.00000 -0.00761 -0.00755 -1.37161 D88 0.68991 -0.00093 0.00000 -0.00308 -0.00299 0.68692 D89 0.19756 -0.00587 0.00000 -0.05119 -0.04968 0.14788 D90 2.28573 -0.01209 0.00000 -0.06589 -0.06482 2.22092 D91 -1.87779 -0.00705 0.00000 -0.05453 -0.05322 -1.93101 D92 -1.24930 0.00048 0.00000 0.04259 0.04325 -1.20605 Item Value Threshold Converged? Maximum Force 0.051482 0.000030 NO RMS Force 0.009870 0.000020 NO Maximum Displacement 0.252020 0.000120 NO RMS Displacement 0.054807 0.000080 NO Predicted change in Energy=-3.472330D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.570953 0.675091 0.048910 2 6 0 -1.649525 -0.114675 0.449838 3 6 0 -2.799912 0.786867 0.702095 4 8 0 -2.397173 2.079516 0.354606 5 6 0 -1.029891 2.084921 0.066820 6 8 0 -3.915912 0.549978 1.077200 7 8 0 -0.432384 3.104709 -0.150072 8 6 0 -2.979178 0.331731 -1.869636 9 6 0 -1.958104 1.221696 -2.221744 10 6 0 -0.644677 0.768809 -2.184990 11 6 0 -2.646133 -0.891025 -1.289428 12 6 0 -1.279960 -1.553985 -1.485516 13 6 0 -0.376128 -0.717997 -2.390567 14 1 0 0.488305 0.456789 0.044429 15 1 0 -1.627798 -1.143076 0.803804 16 1 0 -3.437638 -1.539712 -0.921418 17 1 0 -4.015693 0.656273 -1.886390 18 1 0 -2.179918 2.270277 -2.395105 19 1 0 0.167308 1.454425 -2.414739 20 1 0 0.669834 -0.960427 -2.173244 21 1 0 -0.542673 -0.944750 -3.453987 22 1 0 -0.809762 -1.562745 -0.502787 23 1 0 -1.395805 -2.586949 -1.832745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395632 0.000000 3 C 2.325382 1.483173 0.000000 4 O 2.323992 2.320026 1.397816 0.000000 5 C 1.482756 2.317082 2.285059 1.397251 0.000000 6 O 3.501682 2.443738 1.200948 2.273366 3.421408 7 O 2.441688 3.493673 3.421077 2.272910 1.201675 8 C 3.098106 2.710575 2.617839 2.888032 3.259334 9 C 2.716400 3.003075 3.073524 2.750675 2.616154 10 C 2.237080 2.955094 3.602863 3.352423 2.636511 11 C 2.924079 2.149650 2.608665 3.404253 3.648000 12 C 2.797486 2.440038 3.546192 4.223333 3.964078 13 C 2.815972 3.170715 4.207600 4.409838 3.784509 14 H 1.081529 2.249721 3.369547 3.324972 2.226260 15 H 2.234394 1.087829 2.260282 3.343474 3.364610 16 H 3.750302 2.666162 2.907827 3.976130 4.462266 17 H 3.951199 3.413367 2.862767 3.109226 3.843316 18 H 3.332656 3.750069 3.489634 2.764868 2.723599 19 H 2.687370 3.737480 4.354846 3.825777 2.826472 20 H 3.025300 3.602122 4.833192 5.003780 4.145009 21 H 3.859400 4.141738 5.036530 5.204876 4.670371 22 H 2.317176 1.926032 3.306525 4.064611 3.698429 23 H 3.855114 3.374418 4.447422 5.250060 5.056541 6 7 8 9 10 6 O 0.000000 7 O 4.490859 0.000000 8 C 3.099829 4.139139 0.000000 9 C 3.894515 3.188319 1.399504 0.000000 10 C 4.625013 3.105220 2.395909 1.389801 0.000000 11 C 3.047910 4.707941 1.393805 2.409603 2.750074 12 C 4.235848 4.919880 2.567258 2.950647 2.507632 13 C 5.115000 4.431260 2.854675 2.508696 1.524786 14 H 4.524647 2.810156 3.962666 3.421335 2.520181 15 H 2.859482 4.514706 3.338947 3.854243 3.681674 16 H 2.930874 5.585442 2.147463 3.391938 3.837514 17 H 2.967174 4.674371 1.086265 2.160055 3.386085 18 H 4.246175 2.964848 2.161688 1.085715 2.157665 19 H 5.448334 2.865621 3.384960 2.146808 1.087278 20 H 5.820290 4.672626 3.882930 3.416149 2.172173 21 H 5.843338 5.227440 3.174292 2.866244 2.134723 22 H 4.075306 4.695950 3.188053 3.467941 2.879793 23 H 4.965785 6.012864 3.320712 3.869532 3.456787 11 12 13 14 15 11 C 0.000000 12 C 1.531142 0.000000 13 C 2.528906 1.528040 0.000000 14 H 3.663398 3.083943 2.838410 0.000000 15 H 2.341401 2.351770 3.457076 2.759368 0.000000 16 H 1.087522 2.230243 3.493773 4.509091 2.531646 17 H 2.150858 3.539799 3.922913 4.904473 4.022045 18 H 3.381377 4.032649 3.490481 4.044685 4.710503 19 H 3.831829 3.465338 2.239492 2.673167 4.508707 20 H 3.432432 2.151041 1.095463 2.638091 3.765009 21 H 3.018733 2.188524 1.100007 3.907190 4.398365 22 H 2.107670 1.089458 2.113138 2.462304 1.597650 23 H 2.175930 1.095903 2.200883 4.042028 3.014959 16 17 18 19 20 16 H 0.000000 17 H 2.467320 0.000000 18 H 4.274298 2.496772 0.000000 19 H 4.918383 4.291118 2.485049 0.000000 20 H 4.332893 4.964894 4.313671 2.478379 0.000000 21 H 3.892134 4.133099 3.760080 2.709271 1.763723 22 H 2.661111 4.137196 4.488903 3.703180 2.311368 23 H 2.469070 4.169554 4.952143 4.372041 2.651109 21 22 23 21 H 0.000000 22 H 3.027018 0.000000 23 H 2.460300 1.777984 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 -0.237217 -0.699311 -1.161697 2 6 0 -0.247159 0.696143 -1.141712 3 6 0 -1.346152 1.126850 -0.243655 4 8 0 -1.899718 -0.027825 0.316862 5 6 0 -1.346439 -1.157717 -0.291033 6 8 0 -1.731102 2.224231 0.056083 7 8 0 -1.747154 -2.265279 -0.052791 8 6 0 0.647737 0.774552 1.415675 9 6 0 0.540299 -0.620612 1.439862 10 6 0 1.178309 -1.350098 0.443698 11 6 0 1.192469 1.395818 0.293183 12 6 0 2.146148 0.679288 -0.666753 13 6 0 2.416124 -0.756932 -0.220336 14 1 0 0.198607 -1.382405 -1.878037 15 1 0 0.232230 1.376525 -1.842169 16 1 0 1.183432 2.481322 0.227582 17 1 0 0.158744 1.372784 2.179203 18 1 0 -0.127550 -1.107271 2.144077 19 1 0 1.074416 -2.432121 0.419108 20 1 0 2.716167 -1.351135 -1.090357 21 1 0 3.242680 -0.809885 0.503554 22 1 0 1.617452 0.613012 -1.617020 23 1 0 3.062909 1.262267 -0.810578 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2265226 0.9838145 0.7257906 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 838.5438984997 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.21D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999637 -0.003943 -0.019531 -0.018125 Ang= -3.09 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.643359036 A.U. after 13 cycles NFock= 13 Conv=0.61D-08 -V/T= 2.0086 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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. 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=274641669. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.68D+02 6.91D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.07D+01 5.97D-01. 69 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 4.98D-01 1.16D-01. 69 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.85D-03 1.15D-02. 69 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 6.42D-06 3.70D-04. 55 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 6.51D-09 8.77D-06. 10 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.70D-12 2.40D-07. 3 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 3.82D-15 5.62D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 413 with 72 vectors. Isotropic polarizability for W= 0.000000 106.00 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. Calling FoFJK, ICntrl= 100127 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 -0.005184237 0.009566390 0.003033983 2 6 -0.015110456 0.016513865 0.022199772 3 6 0.005864007 -0.000586406 0.015534816 4 8 0.000049004 0.001717874 0.003267472 5 6 0.004868630 -0.000428337 0.008336981 6 8 -0.002216418 0.001180487 0.003648342 7 8 0.000581296 0.001649087 0.002072018 8 6 -0.002675500 -0.006181686 -0.013884314 9 6 -0.001328455 -0.004517415 -0.019811938 10 6 -0.001135181 -0.006309490 -0.002651205 11 6 0.010343256 -0.001652122 -0.004697029 12 6 0.002023501 -0.006692564 -0.012237774 13 6 0.001512320 0.002419636 -0.001163129 14 1 -0.000824361 -0.002662947 0.002310398 15 1 -0.004818930 0.014480675 0.012113536 16 1 -0.000637400 0.003204022 0.003345018 17 1 0.000631522 0.000590722 0.002748931 18 1 -0.000067089 -0.000855976 -0.001291981 19 1 -0.000872460 0.001444027 0.002346870 20 1 0.000549769 0.000986995 -0.002233756 21 1 -0.000877436 0.000254788 0.000222867 22 1 0.008395270 -0.024862620 -0.018831938 23 1 0.000929345 0.000740995 -0.004377940 ------------------------------------------------------------------- Cartesian Forces: Max 0.024862620 RMS 0.007686872 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.028141479 RMS 0.005423921 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02378 0.00381 0.00488 0.00870 0.01075 Eigenvalues --- 0.01347 0.01393 0.01558 0.01727 0.01749 Eigenvalues --- 0.01873 0.02190 0.02248 0.02621 0.02871 Eigenvalues --- 0.03282 0.03505 0.03718 0.04128 0.04407 Eigenvalues --- 0.04589 0.04656 0.05018 0.05128 0.05647 Eigenvalues --- 0.06324 0.07131 0.07622 0.08482 0.08924 Eigenvalues --- 0.09831 0.11496 0.12001 0.12122 0.12981 Eigenvalues --- 0.13917 0.15101 0.15510 0.18818 0.21890 Eigenvalues --- 0.23547 0.24344 0.25606 0.25719 0.27613 Eigenvalues --- 0.28916 0.29678 0.32409 0.32588 0.33211 Eigenvalues --- 0.33678 0.33902 0.34240 0.35965 0.36055 Eigenvalues --- 0.36274 0.36421 0.37484 0.40665 0.41525 Eigenvalues --- 0.43578 0.90949 0.918441000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R3 R6 D41 D74 D57 1 0.50592 0.48508 -0.18130 -0.17495 -0.17223 D51 D3 D65 D30 D7 1 0.16557 -0.15478 0.14730 0.14556 0.14432 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04848 -0.10249 0.00448 -0.02378 2 R2 0.00030 -0.00357 0.00453 0.00381 3 R3 -0.06757 0.50592 -0.00218 0.00488 4 R4 0.00137 -0.00043 -0.00097 0.00870 5 R5 -0.00200 -0.00839 0.00711 0.01075 6 R6 -0.07342 0.48508 0.00142 0.01347 7 R7 -0.00567 -0.00235 0.00378 0.01393 8 R8 0.00278 0.00248 -0.00041 0.01558 9 R9 0.00139 0.00086 0.00697 0.01727 10 R10 0.00443 -0.00039 0.00001 0.01749 11 R11 0.00171 -0.00007 0.00356 0.01873 12 R12 -0.04874 0.08306 -0.00425 0.02190 13 R13 0.04485 -0.08145 -0.00037 0.02248 14 R14 -0.00085 0.00033 0.00587 0.02621 15 R15 0.03737 -0.07833 0.00065 0.02871 16 R16 -0.00110 -0.00047 -0.00637 0.03282 17 R17 0.01000 -0.01229 -0.00098 0.03505 18 R18 0.00031 0.00017 -0.00890 0.03718 19 R19 0.02063 -0.01762 -0.00856 0.04128 20 R20 0.00042 0.00064 -0.00381 0.04407 21 R21 0.00055 0.01470 -0.00572 0.04589 22 R22 -0.00942 0.00292 -0.00335 0.04656 23 R23 -0.00047 -0.00024 0.00332 0.05018 24 R24 -0.00035 -0.00017 0.00526 0.05128 25 R25 -0.00278 0.00205 -0.00223 0.05647 26 R26 0.47642 -0.00181 0.00616 0.06324 27 A1 -0.01120 0.01644 -0.00279 0.07131 28 A2 0.01376 -0.02267 0.01193 0.07622 29 A3 -0.01747 0.02201 -0.00047 0.08482 30 A4 0.13564 -0.07316 0.02872 0.08924 31 A5 -0.01912 0.01022 -0.01450 0.09831 32 A6 0.00303 -0.04638 -0.00948 0.11496 33 A7 -0.00021 0.01530 -0.00720 0.12001 34 A8 -0.03745 -0.00217 -0.00841 0.12122 35 A9 -0.02494 0.02304 0.01465 0.12981 36 A10 0.15145 -0.07392 0.00411 0.13917 37 A11 -0.01209 -0.00067 0.04357 0.15101 38 A12 0.02187 -0.05391 -0.00559 0.15510 39 A13 -0.00310 -0.00412 -0.01410 0.18818 40 A14 0.00530 0.00363 -0.00092 0.21890 41 A15 -0.00263 0.00144 -0.00899 0.23547 42 A16 0.00764 -0.01532 0.00215 0.24344 43 A17 0.00188 -0.00546 0.00057 0.25606 44 A18 0.00257 0.00219 0.01291 0.25719 45 A19 -0.00475 0.00395 -0.00486 0.27613 46 A20 -0.00992 0.01971 -0.00978 0.28916 47 A21 0.00988 -0.01585 -0.00024 0.29678 48 A22 -0.00571 0.00261 -0.00419 0.32409 49 A23 -0.02021 0.02143 0.00060 0.32588 50 A24 0.01447 -0.01755 -0.00268 0.33211 51 A25 0.00129 0.00078 0.00226 0.33678 52 A26 0.04537 -0.08058 0.00412 0.33902 53 A27 0.09222 -0.05552 -0.01337 0.34240 54 A28 -0.00634 -0.00683 -0.00119 0.35965 55 A29 -0.02968 0.03438 0.00023 0.36055 56 A30 -0.01234 0.01422 -0.00235 0.36274 57 A31 -0.01328 0.01213 -0.00449 0.36421 58 A32 0.03978 -0.06409 0.00060 0.37484 59 A33 0.14726 -0.07101 0.00261 0.40665 60 A34 -0.04690 0.00529 -0.00138 0.41525 61 A35 -0.01488 0.01010 0.00091 0.43578 62 A36 -0.01418 0.01729 -0.00105 0.90949 63 A37 -0.01268 0.01190 0.00394 0.91844 64 A38 -0.00702 0.00885 0.000001000.00000 65 A39 -0.00726 0.03206 0.000001000.00000 66 A40 0.00012 -0.02392 0.000001000.00000 67 A41 -0.00751 0.00911 0.000001000.00000 68 A42 0.01271 -0.01961 0.000001000.00000 69 A43 0.00774 -0.00167 0.000001000.00000 70 A44 -0.00592 0.02282 0.000001000.00000 71 A45 -0.00081 0.00251 0.000001000.00000 72 A46 -0.00446 -0.00925 0.000001000.00000 73 A47 -0.00422 0.00614 0.000001000.00000 74 A48 0.01042 -0.01909 0.000001000.00000 75 A49 0.00547 -0.00432 0.000001000.00000 76 A50 0.08434 0.00653 0.000001000.00000 77 A51 -0.07398 0.09271 0.000001000.00000 78 D1 0.00308 -0.01351 0.000001000.00000 79 D2 0.15898 -0.09107 0.000001000.00000 80 D3 0.14440 -0.15478 0.000001000.00000 81 D4 -0.14608 0.06864 0.000001000.00000 82 D5 0.00981 -0.00892 0.000001000.00000 83 D6 -0.00476 -0.07263 0.000001000.00000 84 D7 -0.15376 0.14432 0.000001000.00000 85 D8 0.00213 0.06676 0.000001000.00000 86 D9 -0.01244 0.00306 0.000001000.00000 87 D10 -0.02102 0.03579 0.000001000.00000 88 D11 -0.01124 0.01392 0.000001000.00000 89 D12 0.03504 -0.00988 0.000001000.00000 90 D13 0.04483 -0.03176 0.000001000.00000 91 D14 0.11624 -0.10520 0.000001000.00000 92 D15 0.12602 -0.12707 0.000001000.00000 93 D16 -0.00709 0.01726 0.000001000.00000 94 D17 0.00442 0.00114 0.000001000.00000 95 D18 -0.00779 0.00653 0.000001000.00000 96 D19 -0.03676 0.02321 0.000001000.00000 97 D20 -0.02526 0.00709 0.000001000.00000 98 D21 -0.03747 0.01248 0.000001000.00000 99 D22 -0.02034 0.01341 0.000001000.00000 100 D23 -0.00883 -0.00270 0.000001000.00000 101 D24 -0.02104 0.00268 0.000001000.00000 102 D25 0.01583 -0.01324 0.000001000.00000 103 D26 0.00575 0.00913 0.000001000.00000 104 D27 0.00398 0.01238 0.000001000.00000 105 D28 -0.00610 0.03476 0.000001000.00000 106 D29 -0.11882 0.12318 0.000001000.00000 107 D30 -0.12890 0.14556 0.000001000.00000 108 D31 -0.01269 -0.00939 0.000001000.00000 109 D32 -0.02322 0.00319 0.000001000.00000 110 D33 0.00200 -0.00227 0.000001000.00000 111 D34 0.03856 -0.02058 0.000001000.00000 112 D35 0.02804 -0.00801 0.000001000.00000 113 D36 0.05326 -0.01347 0.000001000.00000 114 D37 0.01278 -0.01257 0.000001000.00000 115 D38 0.00226 0.00000 0.000001000.00000 116 D39 0.02748 -0.00545 0.000001000.00000 117 D40 -0.04599 -0.01830 0.000001000.00000 118 D41 0.11269 -0.18130 0.000001000.00000 119 D42 -0.03046 0.03859 0.000001000.00000 120 D43 -0.02176 0.01857 0.000001000.00000 121 D44 0.03307 -0.04756 0.000001000.00000 122 D45 0.02450 -0.02804 0.000001000.00000 123 D46 -0.03144 0.02473 0.000001000.00000 124 D47 0.00594 -0.01468 0.000001000.00000 125 D48 -0.06749 0.06495 0.000001000.00000 126 D49 -0.03011 0.02554 0.000001000.00000 127 D50 0.02202 0.04131 0.000001000.00000 128 D51 -0.17728 0.16557 0.000001000.00000 129 D52 -0.01360 0.01148 0.000001000.00000 130 D53 0.05625 0.00324 0.000001000.00000 131 D54 -0.14306 0.12750 0.000001000.00000 132 D55 0.02063 -0.02659 0.000001000.00000 133 D56 0.03868 -0.06810 0.000001000.00000 134 D57 0.16588 -0.17223 0.000001000.00000 135 D58 0.02124 -0.01396 0.000001000.00000 136 D59 0.00216 -0.02995 0.000001000.00000 137 D60 0.12936 -0.13407 0.000001000.00000 138 D61 -0.01527 0.02419 0.000001000.00000 139 D62 -0.00822 0.02871 0.000001000.00000 140 D63 0.00162 0.00400 0.000001000.00000 141 D64 -0.00189 0.01326 0.000001000.00000 142 D65 -0.10773 0.14730 0.000001000.00000 143 D66 -0.09790 0.12259 0.000001000.00000 144 D67 -0.10141 0.13185 0.000001000.00000 145 D68 0.03282 -0.00722 0.000001000.00000 146 D69 0.04265 -0.03193 0.000001000.00000 147 D70 0.03914 -0.02267 0.000001000.00000 148 D71 0.07729 -0.05227 0.000001000.00000 149 D72 0.06073 -0.01873 0.000001000.00000 150 D73 0.06580 -0.01463 0.000001000.00000 151 D74 0.21981 -0.17495 0.000001000.00000 152 D75 0.20324 -0.14141 0.000001000.00000 153 D76 0.20832 -0.13732 0.000001000.00000 154 D77 0.06135 -0.02510 0.000001000.00000 155 D78 0.04478 0.00844 0.000001000.00000 156 D79 0.04985 0.01254 0.000001000.00000 157 D80 -0.08336 0.03061 0.000001000.00000 158 D81 -0.09094 0.05242 0.000001000.00000 159 D82 -0.08060 0.03949 0.000001000.00000 160 D83 -0.06684 -0.01726 0.000001000.00000 161 D84 -0.07443 0.00456 0.000001000.00000 162 D85 -0.06409 -0.00837 0.000001000.00000 163 D86 -0.07883 -0.00980 0.000001000.00000 164 D87 -0.08641 0.01201 0.000001000.00000 165 D88 -0.07607 -0.00092 0.000001000.00000 166 D89 -0.15634 -0.00291 0.000001000.00000 167 D90 -0.17165 0.02750 0.000001000.00000 168 D91 -0.15648 0.00844 0.000001000.00000 169 D92 0.19612 -0.08074 0.000001000.00000 RFO step: Lambda0=8.160138847D-04 Lambda=-3.42659007D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.779 Iteration 1 RMS(Cart)= 0.05051085 RMS(Int)= 0.00301514 Iteration 2 RMS(Cart)= 0.00304134 RMS(Int)= 0.00060223 Iteration 3 RMS(Cart)= 0.00000596 RMS(Int)= 0.00060219 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00060219 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63736 0.00412 0.00000 0.00528 0.00499 2.64236 R2 2.80200 0.00037 0.00000 -0.00324 -0.00302 2.79898 R3 4.22747 0.02512 0.00000 0.05366 0.05272 4.28018 R4 2.04379 -0.00028 0.00000 -0.00010 -0.00010 2.04370 R5 2.80279 0.00149 0.00000 -0.00463 -0.00476 2.79803 R6 4.06225 0.02814 0.00000 0.04964 0.05061 4.11286 R7 2.05570 -0.00124 0.00000 -0.00517 -0.00714 2.04856 R8 2.64149 0.00071 0.00000 0.00162 0.00138 2.64287 R9 2.26946 0.00297 0.00000 0.00074 0.00074 2.27020 R10 2.64042 0.00040 0.00000 0.00253 0.00251 2.64293 R11 2.27084 0.00131 0.00000 0.00033 0.00033 2.27117 R12 2.64468 -0.00205 0.00000 -0.00222 -0.00216 2.64252 R13 2.63391 0.00045 0.00000 0.00374 0.00407 2.63798 R14 2.05274 -0.00047 0.00000 0.00029 0.00029 2.05303 R15 2.62634 -0.00147 0.00000 0.00241 0.00214 2.62848 R16 2.05170 -0.00060 0.00000 0.00058 0.00058 2.05228 R17 2.88143 0.00278 0.00000 -0.00221 -0.00241 2.87902 R18 2.05466 -0.00023 0.00000 -0.00003 -0.00003 2.05463 R19 2.89344 0.00090 0.00000 -0.00073 -0.00055 2.89289 R20 2.05512 -0.00032 0.00000 0.00033 0.00033 2.05545 R21 2.88758 -0.00204 0.00000 0.00533 0.00593 2.89351 R22 2.05878 -0.00149 0.00000 0.00465 0.00517 2.06395 R23 2.07096 0.00059 0.00000 -0.00074 -0.00074 2.07022 R24 2.07013 -0.00013 0.00000 -0.00034 -0.00034 2.06978 R25 2.07871 -0.00014 0.00000 -0.00104 -0.00104 2.07768 R26 3.01912 0.02727 0.00000 0.24385 0.24453 3.26365 A1 1.87065 -0.00089 0.00000 -0.00100 -0.00165 1.86900 A2 1.85991 -0.00064 0.00000 0.01067 0.01050 1.87041 A3 2.27035 0.00018 0.00000 -0.01617 -0.01642 2.25393 A4 1.53282 0.01497 0.00000 0.06101 0.06082 1.59363 A5 2.08876 -0.00145 0.00000 -0.00065 -0.00128 2.08748 A6 1.60740 -0.00565 0.00000 -0.01007 -0.01005 1.59735 A7 1.88001 -0.00050 0.00000 -0.00037 0.00017 1.88018 A8 1.90734 -0.00631 0.00000 -0.02786 -0.02788 1.87947 A9 2.23066 -0.00085 0.00000 -0.00624 -0.00736 2.22330 A10 1.56834 0.01672 0.00000 0.08083 0.08103 1.64937 A11 2.13505 0.00007 0.00000 -0.00461 -0.00495 2.13011 A12 1.50185 -0.00416 0.00000 -0.00783 -0.00798 1.49387 A13 1.87168 0.00025 0.00000 0.00103 0.00084 1.87251 A14 2.28364 0.00152 0.00000 -0.00016 -0.00007 2.28357 A15 2.12680 -0.00168 0.00000 -0.00093 -0.00082 2.12598 A16 1.91423 0.00004 0.00000 -0.00273 -0.00296 1.91127 A17 1.87726 0.00107 0.00000 0.00052 0.00086 1.87812 A18 2.27946 0.00027 0.00000 0.00131 0.00111 2.28057 A19 2.12589 -0.00123 0.00000 -0.00150 -0.00169 2.12420 A20 2.08091 -0.00017 0.00000 -0.00281 -0.00287 2.07804 A21 2.09706 0.00010 0.00000 0.00177 0.00165 2.09872 A22 2.09039 -0.00013 0.00000 -0.00307 -0.00313 2.08726 A23 2.06647 -0.00131 0.00000 -0.00711 -0.00802 2.05846 A24 2.10050 0.00037 0.00000 0.00126 0.00151 2.10201 A25 2.10833 0.00057 0.00000 0.00181 0.00193 2.11026 A26 1.64206 0.00529 0.00000 0.02072 0.02125 1.66331 A27 1.65889 0.00384 0.00000 0.03761 0.03783 1.69671 A28 1.78525 -0.00333 0.00000 -0.01488 -0.01521 1.77004 A29 2.07217 -0.00205 0.00000 -0.01929 -0.02051 2.05165 A30 2.08828 0.00034 0.00000 -0.00127 -0.00124 2.08704 A31 2.04301 -0.00075 0.00000 0.00201 0.00208 2.04509 A32 1.70193 0.00455 0.00000 0.01848 0.01821 1.72013 A33 1.41651 0.00681 0.00000 0.06469 0.06503 1.48154 A34 1.85360 -0.00516 0.00000 -0.03498 -0.03475 1.81885 A35 2.14092 0.00056 0.00000 -0.00635 -0.00788 2.13304 A36 2.08316 -0.00036 0.00000 -0.01153 -0.01165 2.07151 A37 2.02023 -0.00208 0.00000 0.00383 0.00406 2.02430 A38 1.94629 -0.00230 0.00000 -0.00413 -0.00536 1.94093 A39 1.84736 -0.00072 0.00000 0.00621 0.00554 1.85290 A40 1.93304 0.00100 0.00000 0.00284 0.00396 1.93700 A41 1.85812 0.00044 0.00000 -0.00112 0.00118 1.85930 A42 1.97201 0.00194 0.00000 0.00315 0.00276 1.97477 A43 1.90059 -0.00054 0.00000 -0.00706 -0.00816 1.89243 A44 1.92777 0.00082 0.00000 0.00077 0.00090 1.92867 A45 1.93607 0.00086 0.00000 0.00595 0.00595 1.94203 A46 1.88040 -0.00216 0.00000 -0.01159 -0.01171 1.86869 A47 1.90307 -0.00055 0.00000 0.00555 0.00567 1.90874 A48 1.95009 0.00112 0.00000 0.00013 -0.00013 1.94995 A49 1.86578 -0.00010 0.00000 -0.00092 -0.00088 1.86490 A50 1.56324 0.00810 0.00000 0.04622 0.04573 1.60897 A51 2.11134 0.00294 0.00000 -0.03567 -0.03650 2.07485 D1 0.01541 -0.00003 0.00000 -0.00083 -0.00107 0.01434 D2 1.69545 0.01621 0.00000 0.07945 0.07923 1.77468 D3 -2.83690 0.00475 0.00000 0.04196 0.04181 -2.79509 D4 -1.60591 -0.01590 0.00000 -0.07064 -0.07079 -1.67670 D5 0.07414 0.00034 0.00000 0.00964 0.00951 0.08364 D6 1.82497 -0.01112 0.00000 -0.02785 -0.02791 1.79706 D7 2.80157 -0.00732 0.00000 -0.05734 -0.05723 2.74434 D8 -1.80157 0.00893 0.00000 0.02294 0.02307 -1.77850 D9 -0.05074 -0.00254 0.00000 -0.01455 -0.01435 -0.06508 D10 -0.09551 -0.00006 0.00000 -0.00912 -0.00907 -0.10458 D11 3.08295 -0.00362 0.00000 -0.01962 -0.01970 3.06326 D12 1.76626 0.00388 0.00000 0.02100 0.02133 1.78760 D13 -1.33846 0.00032 0.00000 0.01051 0.01071 -1.32775 D14 -2.92563 0.00594 0.00000 0.04415 0.04438 -2.88125 D15 0.25283 0.00238 0.00000 0.03366 0.03375 0.28659 D16 0.94675 -0.00078 0.00000 -0.01094 -0.01054 0.93621 D17 -1.13617 0.00004 0.00000 0.00072 0.00096 -1.13521 D18 3.06806 0.00043 0.00000 -0.00930 -0.00895 3.05911 D19 -0.92569 -0.00431 0.00000 -0.02873 -0.02897 -0.95466 D20 -3.00861 -0.00348 0.00000 -0.01708 -0.01747 -3.02608 D21 1.19562 -0.00310 0.00000 -0.02709 -0.02738 1.16824 D22 -3.01364 -0.00329 0.00000 -0.02957 -0.02955 -3.04319 D23 1.18662 -0.00246 0.00000 -0.01791 -0.01805 1.16857 D24 -0.89233 -0.00208 0.00000 -0.02793 -0.02796 -0.92029 D25 0.06969 0.00007 0.00000 0.01054 0.01088 0.08056 D26 -3.12204 0.00226 0.00000 0.00917 0.00957 -3.11247 D27 -1.85429 0.00111 0.00000 0.01255 0.01173 -1.84257 D28 1.23716 0.00330 0.00000 0.01118 0.01042 1.24758 D29 2.94128 -0.00457 0.00000 -0.02978 -0.02978 2.91150 D30 -0.25045 -0.00238 0.00000 -0.03115 -0.03108 -0.28154 D31 -1.03898 -0.00047 0.00000 -0.01225 -0.01255 -1.05153 D32 1.09094 0.00003 0.00000 -0.01678 -0.01570 1.07524 D33 3.08713 -0.00025 0.00000 0.00465 0.00461 3.09174 D34 0.85916 0.00443 0.00000 0.01392 0.01306 0.87222 D35 2.98909 0.00493 0.00000 0.00939 0.00991 2.99899 D36 -1.29791 0.00466 0.00000 0.03082 0.03022 -1.26769 D37 2.99593 0.00330 0.00000 0.00292 0.00304 2.99897 D38 -1.15733 0.00380 0.00000 -0.00161 -0.00011 -1.15744 D39 0.83885 0.00352 0.00000 0.01982 0.02020 0.85906 D40 -0.92201 0.00169 0.00000 -0.00085 -0.00153 -0.92354 D41 2.54699 0.00721 0.00000 0.04702 0.04625 2.59324 D42 -0.13218 -0.00010 0.00000 -0.01638 -0.01663 -0.14882 D43 3.05406 -0.00216 0.00000 -0.01518 -0.01549 3.03857 D44 0.14210 0.00017 0.00000 0.01592 0.01608 0.15818 D45 -3.03243 0.00339 0.00000 0.02536 0.02562 -3.00682 D46 0.18233 -0.00273 0.00000 -0.02225 -0.02261 0.15972 D47 -2.82577 0.00034 0.00000 0.01176 0.01131 -2.81446 D48 3.13938 -0.00398 0.00000 -0.04795 -0.04800 3.09138 D49 0.13128 -0.00091 0.00000 -0.01393 -0.01408 0.11720 D50 1.05307 0.00361 0.00000 0.02286 0.02306 1.07613 D51 -0.41799 -0.00740 0.00000 -0.06533 -0.06493 -0.48292 D52 3.03224 0.00026 0.00000 -0.01158 -0.01129 3.02095 D53 -1.90470 0.00482 0.00000 0.04793 0.04777 -1.85693 D54 2.90742 -0.00618 0.00000 -0.04026 -0.04022 2.86720 D55 0.07447 0.00148 0.00000 0.01350 0.01342 0.08789 D56 -1.23672 0.00118 0.00000 0.02443 0.02423 -1.21249 D57 0.47424 0.00826 0.00000 0.07648 0.07590 0.55014 D58 -3.09770 0.00175 0.00000 0.02950 0.02935 -3.06835 D59 1.77075 -0.00193 0.00000 -0.00979 -0.00990 1.76086 D60 -2.80147 0.00516 0.00000 0.04225 0.04177 -2.75970 D61 -0.09023 -0.00135 0.00000 -0.00473 -0.00477 -0.09500 D62 0.83616 0.00154 0.00000 -0.00834 -0.00811 0.82805 D63 -1.27606 0.00112 0.00000 -0.01981 -0.01990 -1.29596 D64 2.97052 0.00203 0.00000 -0.01515 -0.01519 2.95533 D65 -0.86492 -0.00638 0.00000 -0.05031 -0.04973 -0.91466 D66 -2.97715 -0.00680 0.00000 -0.06179 -0.06152 -3.03867 D67 1.26944 -0.00589 0.00000 -0.05713 -0.05682 1.21262 D68 2.69597 -0.00032 0.00000 -0.00392 -0.00368 2.69229 D69 0.58374 -0.00074 0.00000 -0.01539 -0.01547 0.56827 D70 -1.45286 0.00017 0.00000 -0.01073 -0.01076 -1.46362 D71 -1.64022 -0.00039 0.00000 0.02281 0.02340 -1.61682 D72 0.37344 -0.00143 0.00000 0.02295 0.02525 0.39869 D73 2.43078 -0.00196 0.00000 0.01962 0.02082 2.45160 D74 -0.01192 0.00928 0.00000 0.08659 0.08635 0.07443 D75 2.00175 0.00824 0.00000 0.08673 0.08820 2.08995 D76 -2.22410 0.00771 0.00000 0.08340 0.08377 -2.14034 D77 2.83132 0.00213 0.00000 0.03217 0.03155 2.86287 D78 -1.43820 0.00109 0.00000 0.03231 0.03340 -1.40480 D79 0.61913 0.00056 0.00000 0.02899 0.02897 0.64810 D80 0.58907 -0.00303 0.00000 -0.02780 -0.02811 0.56095 D81 2.72082 -0.00180 0.00000 -0.01624 -0.01632 2.70450 D82 -1.50384 -0.00160 0.00000 -0.01378 -0.01388 -1.51772 D83 -1.41797 -0.00125 0.00000 -0.03243 -0.03263 -1.45060 D84 0.71378 -0.00002 0.00000 -0.02087 -0.02083 0.69295 D85 2.77231 0.00018 0.00000 -0.01841 -0.01840 2.75391 D86 2.77983 -0.00201 0.00000 -0.02482 -0.02495 2.75488 D87 -1.37161 -0.00078 0.00000 -0.01327 -0.01315 -1.38476 D88 0.68692 -0.00057 0.00000 -0.01080 -0.01071 0.67621 D89 0.14788 -0.00450 0.00000 -0.07220 -0.06986 0.07802 D90 2.22092 -0.00729 0.00000 -0.07445 -0.07272 2.14819 D91 -1.93101 -0.00501 0.00000 -0.07532 -0.07332 -2.00433 D92 -1.20605 0.00220 0.00000 0.07034 0.07017 -1.13588 Item Value Threshold Converged? Maximum Force 0.028141 0.000030 NO RMS Force 0.005424 0.000020 NO Maximum Displacement 0.241116 0.000120 NO RMS Displacement 0.051259 0.000080 NO Predicted change in Energy=-1.909224D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.600772 0.706172 0.065631 2 6 0 -1.682529 -0.076402 0.481025 3 6 0 -2.806052 0.836366 0.792298 4 8 0 -2.397113 2.129843 0.452262 5 6 0 -1.035357 2.120508 0.133576 6 8 0 -3.911326 0.609577 1.204793 7 8 0 -0.424545 3.137615 -0.058375 8 6 0 -2.968165 0.294490 -1.927128 9 6 0 -1.955008 1.184299 -2.297485 10 6 0 -0.637484 0.749502 -2.198633 11 6 0 -2.622507 -0.903417 -1.299240 12 6 0 -1.271221 -1.585055 -1.529236 13 6 0 -0.365882 -0.732749 -2.422793 14 1 0 0.454728 0.470662 0.072738 15 1 0 -1.655742 -1.098927 0.840036 16 1 0 -3.416473 -1.537895 -0.911764 17 1 0 -4.007488 0.610378 -1.945045 18 1 0 -2.184911 2.226071 -2.500709 19 1 0 0.173465 1.441021 -2.413812 20 1 0 0.681603 -0.979939 -2.219532 21 1 0 -0.539905 -0.935015 -3.489383 22 1 0 -0.785600 -1.634837 -0.552211 23 1 0 -1.405482 -2.606527 -1.901679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398275 0.000000 3 C 2.325566 1.480656 0.000000 4 O 2.324471 2.319262 1.398549 0.000000 5 C 1.481157 2.316455 2.284359 1.398581 0.000000 6 O 3.502397 2.441709 1.201339 2.273841 3.420762 7 O 2.440973 3.493334 3.419206 2.273187 1.201850 8 C 3.121717 2.754926 2.777623 3.058777 3.364014 9 C 2.765298 3.063287 3.223677 2.941193 2.762662 10 C 2.264976 2.992457 3.695389 3.468267 2.734439 11 C 2.922510 2.176432 2.726732 3.509876 3.703529 12 C 2.871032 2.546833 3.688971 4.358261 4.068387 13 C 2.884081 3.255228 4.330516 4.537210 3.888997 14 H 1.081478 2.243623 3.359195 3.321132 2.223970 15 H 2.229585 1.084050 2.251855 3.335410 3.353912 16 H 3.730860 2.661275 2.985558 4.043757 4.488470 17 H 3.956982 3.429711 2.997927 3.263306 3.928705 18 H 3.377231 3.800593 3.627808 2.962149 2.876122 19 H 2.699460 3.758639 4.418402 3.911103 2.900369 20 H 3.115995 3.701150 4.953163 5.127155 4.254156 21 H 3.916034 4.219827 5.158101 5.327208 4.765241 22 H 2.428212 2.073832 3.463637 4.216487 3.825611 23 H 3.935968 3.486483 4.590493 5.381224 5.159856 6 7 8 9 10 6 O 0.000000 7 O 4.488230 0.000000 8 C 3.285994 4.248011 0.000000 9 C 4.052583 3.342360 1.398360 0.000000 10 C 4.724503 3.213896 2.390151 1.390931 0.000000 11 C 3.196934 4.764527 1.395959 2.408445 2.735208 12 C 4.388790 5.018357 2.563323 2.954165 2.509954 13 C 5.247037 4.535817 2.841264 2.493211 1.523511 14 H 4.512568 2.811219 3.968210 3.454571 2.535706 15 H 2.853015 4.502364 3.364708 3.891879 3.699601 16 H 3.055541 5.616076 2.142331 3.386214 3.822434 17 H 3.151306 4.773252 1.086416 2.160156 3.382394 18 H 4.395942 3.145599 2.161825 1.086022 2.160101 19 H 5.520065 2.963803 3.379532 2.147053 1.087262 20 H 5.945382 4.780001 3.876915 3.411997 2.175177 21 H 5.982268 5.326484 3.138275 2.813295 2.124419 22 H 4.230204 4.811500 3.221225 3.515825 2.901330 23 H 5.125695 6.111888 3.295228 3.850845 3.455566 11 12 13 14 15 11 C 0.000000 12 C 1.530850 0.000000 13 C 2.526629 1.531179 0.000000 14 H 3.638652 3.125891 2.889511 0.000000 15 H 2.355708 2.449006 3.527589 2.739788 0.000000 16 H 1.087696 2.232846 3.498225 4.470989 2.522235 17 H 2.151002 3.532701 3.910694 4.899218 4.026054 18 H 3.380638 4.037731 3.474127 4.083110 4.743017 19 H 3.815248 3.467957 2.239699 2.683959 4.514960 20 H 3.430734 2.157822 1.095282 2.722172 3.852052 21 H 3.022409 2.190787 1.099459 3.956505 4.473905 22 H 2.113589 1.092193 2.118727 2.522321 1.727049 23 H 2.178226 1.095511 2.205305 4.102169 3.138867 16 17 18 19 20 16 H 0.000000 17 H 2.456022 0.000000 18 H 4.267193 2.498202 0.000000 19 H 4.900791 4.288366 2.487126 0.000000 20 H 4.337719 4.959035 4.309810 2.481329 0.000000 21 H 3.909249 4.098457 3.698106 2.703941 1.762561 22 H 2.657098 4.166718 4.545473 3.721057 2.315499 23 H 2.483142 4.137728 4.931567 4.374700 2.665097 21 22 23 21 H 0.000000 22 H 3.029372 0.000000 23 H 2.462515 1.774683 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 -0.280684 -0.686791 -1.127161 2 6 0 -0.331766 0.710306 -1.101020 3 6 0 -1.449517 1.104029 -0.213351 4 8 0 -1.966367 -0.067657 0.348749 5 6 0 -1.382855 -1.178688 -0.268627 6 8 0 -1.874687 2.188464 0.080669 7 8 0 -1.766742 -2.296544 -0.050743 8 6 0 0.770840 0.775091 1.422802 9 6 0 0.701183 -0.621111 1.457118 10 6 0 1.264416 -1.327939 0.399833 11 6 0 1.219159 1.403296 0.259587 12 6 0 2.185483 0.723993 -0.714204 13 6 0 2.478628 -0.717338 -0.288599 14 1 0 0.145844 -1.340418 -1.875787 15 1 0 0.104843 1.398409 -1.815898 16 1 0 1.163915 2.487805 0.197371 17 1 0 0.302574 1.365798 2.205165 18 1 0 0.089947 -1.123336 2.201164 19 1 0 1.165612 -2.410130 0.364619 20 1 0 2.773666 -1.302287 -1.166341 21 1 0 3.313900 -0.769222 0.424449 22 1 0 1.661739 0.665112 -1.670819 23 1 0 3.091014 1.325063 -0.851588 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2284964 0.9232908 0.6928943 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 828.2053535838 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.79D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999837 -0.003230 -0.014682 -0.010028 Ang= -2.07 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.663149402 A.U. after 13 cycles NFock= 13 Conv=0.53D-08 -V/T= 2.0089 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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. 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=274641669. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.71D+02 7.30D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.13D+01 6.32D-01. 69 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 5.30D-01 9.61D-02. 69 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.36D-03 1.28D-02. 69 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 7.40D-06 3.24D-04. 55 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 7.21D-09 8.59D-06. 10 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 5.24D-12 2.24D-07. 3 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 4.36D-15 5.75D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 413 with 72 vectors. Isotropic polarizability for W= 0.000000 107.54 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. Calling FoFJK, ICntrl= 100127 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 -0.004028201 0.005253968 0.001824225 2 6 -0.007841689 0.009578203 0.009081832 3 6 0.002623111 -0.000363433 0.006785166 4 8 0.000075651 0.000573219 0.001597747 5 6 0.002874804 0.000014582 0.003784120 6 8 -0.000573584 0.000465229 0.002119702 7 8 0.000285821 0.000574027 0.000973038 8 6 -0.003056614 -0.004950114 -0.006841920 9 6 0.000595886 -0.002205027 -0.009621140 10 6 -0.000772196 -0.003211584 -0.003396945 11 6 0.006138315 -0.001785463 -0.003698432 12 6 0.000194611 0.000375706 -0.003702798 13 6 0.002520918 0.001889595 0.001210914 14 1 -0.000552824 -0.002130045 0.001502640 15 1 -0.002747601 0.008893062 0.008906711 16 1 -0.000216109 0.002117876 0.002730987 17 1 0.000340183 0.000707830 0.002078026 18 1 -0.000124408 -0.000379343 -0.000686404 19 1 -0.000635195 0.001229813 0.001968147 20 1 0.000478443 0.000923781 -0.001522768 21 1 -0.000813296 -0.000543794 0.000338117 22 1 0.004755231 -0.018162983 -0.011567095 23 1 0.000478741 0.001134896 -0.003863870 ------------------------------------------------------------------- Cartesian Forces: Max 0.018162983 RMS 0.004426770 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016096877 RMS 0.002740680 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02366 0.00387 0.00410 0.00717 0.01071 Eigenvalues --- 0.01188 0.01368 0.01509 0.01656 0.01718 Eigenvalues --- 0.01881 0.01988 0.02213 0.02338 0.02768 Eigenvalues --- 0.03268 0.03388 0.03604 0.04009 0.04366 Eigenvalues --- 0.04453 0.04566 0.04757 0.05031 0.05552 Eigenvalues --- 0.05783 0.06766 0.07289 0.07589 0.08338 Eigenvalues --- 0.08957 0.10623 0.11651 0.11978 0.12191 Eigenvalues --- 0.13260 0.13746 0.15313 0.18433 0.21732 Eigenvalues --- 0.23376 0.24274 0.25590 0.25687 0.27459 Eigenvalues --- 0.28766 0.29484 0.32601 0.33194 0.33487 Eigenvalues --- 0.33835 0.33953 0.34125 0.35886 0.36026 Eigenvalues --- 0.36187 0.36322 0.37491 0.40156 0.41491 Eigenvalues --- 0.43664 0.90884 0.918041000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R3 R6 D74 D41 D57 1 0.52299 0.50279 -0.16797 -0.16530 -0.16134 D51 D3 D7 D30 D65 1 0.15627 -0.15516 0.14398 0.13719 0.13510 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04620 -0.10192 0.00380 -0.02366 2 R2 0.00214 -0.00220 -0.00541 0.00387 3 R3 -0.08371 0.52299 -0.00013 0.00410 4 R4 0.00185 -0.00102 -0.00163 0.00717 5 R5 -0.00098 -0.00618 -0.00580 0.01071 6 R6 -0.07864 0.50279 0.00030 0.01188 7 R7 -0.00860 -0.00179 0.00343 0.01368 8 R8 0.00203 0.00171 0.00023 0.01509 9 R9 0.00106 0.00053 0.00740 0.01656 10 R10 0.00426 -0.00238 -0.00006 0.01718 11 R11 0.00122 0.00005 0.00108 0.01881 12 R12 -0.04306 0.08075 0.00120 0.01988 13 R13 0.04403 -0.08141 -0.00402 0.02213 14 R14 -0.00064 0.00041 0.00349 0.02338 15 R15 0.03581 -0.07798 -0.00158 0.02768 16 R16 -0.00076 -0.00001 0.00268 0.03268 17 R17 0.00807 -0.01070 -0.00415 0.03388 18 R18 0.00053 -0.00003 -0.00642 0.03604 19 R19 0.02003 -0.01734 -0.00476 0.04009 20 R20 0.00067 0.00038 0.00273 0.04366 21 R21 0.00441 0.01254 -0.00263 0.04453 22 R22 -0.00657 0.00492 0.00092 0.04566 23 R23 -0.00059 -0.00003 -0.00027 0.04757 24 R24 -0.00027 -0.00015 0.00166 0.05031 25 R25 -0.00272 0.00187 0.00215 0.05552 26 R26 0.46992 0.01729 0.00743 0.05783 27 A1 -0.01199 0.01633 -0.00424 0.06766 28 A2 0.01423 -0.01903 0.00592 0.07289 29 A3 -0.02473 0.02646 0.01543 0.07589 30 A4 0.12984 -0.06382 0.00505 0.08338 31 A5 -0.01984 0.01364 -0.01528 0.08957 32 A6 0.00907 -0.05690 0.01553 0.10623 33 A7 0.00014 0.01412 -0.00445 0.11651 34 A8 -0.03502 -0.00508 -0.00248 0.11978 35 A9 -0.02725 0.02358 0.00566 0.12191 36 A10 0.14621 -0.06436 -0.00302 0.13260 37 A11 -0.01682 0.00677 0.00144 0.13746 38 A12 0.02612 -0.06186 0.00049 0.15313 39 A13 -0.00204 -0.00321 -0.00262 0.18433 40 A14 0.00363 0.00275 -0.00036 0.21732 41 A15 -0.00187 0.00108 -0.00277 0.23376 42 A16 0.00640 -0.01495 0.00040 0.24274 43 A17 0.00326 -0.00464 0.00369 0.25590 44 A18 0.00106 0.00084 -0.00007 0.25687 45 A19 -0.00444 0.00418 0.00173 0.27459 46 A20 -0.00990 0.02056 -0.00297 0.28766 47 A21 0.00957 -0.01632 -0.00023 0.29484 48 A22 -0.00463 0.00113 0.00092 0.32601 49 A23 -0.02115 0.02346 -0.00023 0.33194 50 A24 0.01441 -0.01841 0.00115 0.33487 51 A25 0.00194 -0.00069 0.00031 0.33835 52 A26 0.04762 -0.07926 0.00256 0.33953 53 A27 0.08718 -0.05225 -0.00292 0.34125 54 A28 -0.00509 -0.00885 -0.00029 0.35886 55 A29 -0.03575 0.03708 0.00013 0.36026 56 A30 -0.01254 0.01534 -0.00065 0.36187 57 A31 -0.01226 0.01352 -0.00113 0.36322 58 A32 0.03854 -0.06211 0.00014 0.37491 59 A33 0.14330 -0.06745 0.00057 0.40156 60 A34 -0.04200 -0.00384 -0.00042 0.41491 61 A35 -0.02454 0.01612 0.00039 0.43664 62 A36 -0.01557 0.01857 -0.00043 0.90884 63 A37 -0.00910 0.01267 0.00144 0.91804 64 A38 -0.00849 0.01070 0.000001000.00000 65 A39 -0.00387 0.02595 0.000001000.00000 66 A40 0.00174 -0.02319 0.000001000.00000 67 A41 -0.00035 0.01244 0.000001000.00000 68 A42 0.00835 -0.01907 0.000001000.00000 69 A43 0.00203 -0.00248 0.000001000.00000 70 A44 -0.00397 0.02293 0.000001000.00000 71 A45 -0.00029 0.00036 0.000001000.00000 72 A46 -0.00559 -0.00695 0.000001000.00000 73 A47 -0.00156 0.00433 0.000001000.00000 74 A48 0.00730 -0.01811 0.000001000.00000 75 A49 0.00444 -0.00395 0.000001000.00000 76 A50 0.07648 0.01562 0.000001000.00000 77 A51 -0.07990 0.08852 0.000001000.00000 78 D1 0.00153 -0.01038 0.000001000.00000 79 D2 0.15159 -0.07888 0.000001000.00000 80 D3 0.14593 -0.15516 0.000001000.00000 81 D4 -0.14240 0.06090 0.000001000.00000 82 D5 0.00766 -0.00760 0.000001000.00000 83 D6 0.00200 -0.08388 0.000001000.00000 84 D7 -0.15457 0.14398 0.000001000.00000 85 D8 -0.00451 0.07548 0.000001000.00000 86 D9 -0.01017 -0.00080 0.000001000.00000 87 D10 -0.01529 0.03334 0.000001000.00000 88 D11 -0.01016 0.01629 0.000001000.00000 89 D12 0.04124 -0.00582 0.000001000.00000 90 D13 0.04638 -0.02286 0.000001000.00000 91 D14 0.12471 -0.10702 0.000001000.00000 92 D15 0.12984 -0.12407 0.000001000.00000 93 D16 -0.00598 0.01392 0.000001000.00000 94 D17 0.00604 0.00060 0.000001000.00000 95 D18 -0.00628 0.00458 0.000001000.00000 96 D19 -0.03838 0.02037 0.000001000.00000 97 D20 -0.02636 0.00704 0.000001000.00000 98 D21 -0.03868 0.01103 0.000001000.00000 99 D22 -0.02455 0.01185 0.000001000.00000 100 D23 -0.01253 -0.00148 0.000001000.00000 101 D24 -0.02485 0.00251 0.000001000.00000 102 D25 0.01266 -0.01609 0.000001000.00000 103 D26 0.00614 -0.00198 0.000001000.00000 104 D27 -0.00395 0.01028 0.000001000.00000 105 D28 -0.01048 0.02438 0.000001000.00000 106 D29 -0.12504 0.12309 0.000001000.00000 107 D30 -0.13156 0.13719 0.000001000.00000 108 D31 -0.01074 -0.00884 0.000001000.00000 109 D32 -0.01860 0.00000 0.000001000.00000 110 D33 0.00518 -0.00305 0.000001000.00000 111 D34 0.03628 -0.01850 0.000001000.00000 112 D35 0.02841 -0.00966 0.000001000.00000 113 D36 0.05220 -0.01272 0.000001000.00000 114 D37 0.01445 -0.01178 0.000001000.00000 115 D38 0.00658 -0.00294 0.000001000.00000 116 D39 0.03037 -0.00600 0.000001000.00000 117 D40 -0.05648 0.00011 0.000001000.00000 118 D41 0.10422 -0.16530 0.000001000.00000 119 D42 -0.02347 0.04004 0.000001000.00000 120 D43 -0.01786 0.02741 0.000001000.00000 121 D44 0.02520 -0.04713 0.000001000.00000 122 D45 0.02070 -0.03198 0.000001000.00000 123 D46 -0.03508 0.02464 0.000001000.00000 124 D47 -0.00323 -0.00444 0.000001000.00000 125 D48 -0.06247 0.05382 0.000001000.00000 126 D49 -0.03062 0.02474 0.000001000.00000 127 D50 0.02137 0.03925 0.000001000.00000 128 D51 -0.16994 0.15627 0.000001000.00000 129 D52 -0.00998 0.00145 0.000001000.00000 130 D53 0.04683 0.01241 0.000001000.00000 131 D54 -0.14448 0.12944 0.000001000.00000 132 D55 0.01549 -0.02538 0.000001000.00000 133 D56 0.04089 -0.06523 0.000001000.00000 134 D57 0.15985 -0.16134 0.000001000.00000 135 D58 0.02072 -0.00979 0.000001000.00000 136 D59 0.01012 -0.03777 0.000001000.00000 137 D60 0.12909 -0.13388 0.000001000.00000 138 D61 -0.01004 0.01768 0.000001000.00000 139 D62 -0.00122 0.02333 0.000001000.00000 140 D63 0.00369 0.00181 0.000001000.00000 141 D64 0.00181 0.01044 0.000001000.00000 142 D65 -0.09619 0.13510 0.000001000.00000 143 D66 -0.09127 0.11357 0.000001000.00000 144 D67 -0.09316 0.12220 0.000001000.00000 145 D68 0.03944 -0.01308 0.000001000.00000 146 D69 0.04436 -0.03460 0.000001000.00000 147 D70 0.04247 -0.02597 0.000001000.00000 148 D71 0.08281 -0.05225 0.000001000.00000 149 D72 0.07590 -0.01735 0.000001000.00000 150 D73 0.07697 -0.01739 0.000001000.00000 151 D74 0.21810 -0.16797 0.000001000.00000 152 D75 0.21118 -0.13306 0.000001000.00000 153 D76 0.21226 -0.13310 0.000001000.00000 154 D77 0.06102 -0.01592 0.000001000.00000 155 D78 0.05411 0.01898 0.000001000.00000 156 D79 0.05518 0.01894 0.000001000.00000 157 D80 -0.08896 0.03313 0.000001000.00000 158 D81 -0.09300 0.05161 0.000001000.00000 159 D82 -0.08404 0.03842 0.000001000.00000 160 D83 -0.07982 -0.01025 0.000001000.00000 161 D84 -0.08386 0.00823 0.000001000.00000 162 D85 -0.07490 -0.00496 0.000001000.00000 163 D86 -0.08691 -0.00432 0.000001000.00000 164 D87 -0.09094 0.01416 0.000001000.00000 165 D88 -0.08199 0.00097 0.000001000.00000 166 D89 -0.15141 -0.01359 0.000001000.00000 167 D90 -0.16329 0.01775 0.000001000.00000 168 D91 -0.15240 0.00081 0.000001000.00000 169 D92 0.20322 -0.07762 0.000001000.00000 RFO step: Lambda0=5.954467249D-04 Lambda=-1.67109953D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.834 Iteration 1 RMS(Cart)= 0.04247510 RMS(Int)= 0.00403478 Iteration 2 RMS(Cart)= 0.00391899 RMS(Int)= 0.00086796 Iteration 3 RMS(Cart)= 0.00001072 RMS(Int)= 0.00086788 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00086788 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64236 0.00125 0.00000 0.00202 0.00163 2.64398 R2 2.79898 0.00013 0.00000 -0.00272 -0.00256 2.79643 R3 4.28018 0.01215 0.00000 0.03142 0.02994 4.31012 R4 2.04370 -0.00007 0.00000 0.00042 0.00042 2.04411 R5 2.79803 0.00057 0.00000 -0.00176 -0.00172 2.79631 R6 4.11286 0.01372 0.00000 0.03041 0.03164 4.14450 R7 2.04856 0.00005 0.00000 -0.00214 -0.00486 2.04370 R8 2.64287 0.00032 0.00000 -0.00020 -0.00049 2.64239 R9 2.27020 0.00117 0.00000 0.00039 0.00039 2.27059 R10 2.64293 0.00031 0.00000 0.00348 0.00323 2.64616 R11 2.27117 0.00047 0.00000 -0.00011 -0.00011 2.27106 R12 2.64252 0.00008 0.00000 0.00151 0.00172 2.64424 R13 2.63798 -0.00028 0.00000 0.00271 0.00308 2.64106 R14 2.05303 -0.00015 0.00000 0.00031 0.00031 2.05334 R15 2.62848 -0.00071 0.00000 0.00263 0.00247 2.63095 R16 2.05228 -0.00021 0.00000 0.00058 0.00058 2.05287 R17 2.87902 0.00117 0.00000 -0.00353 -0.00379 2.87523 R18 2.05463 -0.00008 0.00000 -0.00020 -0.00020 2.05443 R19 2.89289 0.00015 0.00000 -0.00519 -0.00514 2.88775 R20 2.05545 -0.00011 0.00000 0.00035 0.00035 2.05580 R21 2.89351 -0.00056 0.00000 0.00810 0.00890 2.90240 R22 2.06395 -0.00086 0.00000 0.00386 0.00492 2.06886 R23 2.07022 0.00020 0.00000 0.00026 0.00026 2.07048 R24 2.06978 -0.00003 0.00000 -0.00067 -0.00067 2.06911 R25 2.07768 -0.00010 0.00000 -0.00077 -0.00077 2.07691 R26 3.26365 0.01610 0.00000 0.25918 0.26023 3.52388 A1 1.86900 -0.00031 0.00000 0.00101 0.00070 1.86970 A2 1.87041 -0.00004 0.00000 0.00946 0.00931 1.87972 A3 2.25393 -0.00034 0.00000 -0.01908 -0.01922 2.23471 A4 1.59363 0.00680 0.00000 0.04394 0.04389 1.63753 A5 2.08748 -0.00060 0.00000 0.00004 -0.00068 2.08680 A6 1.59735 -0.00260 0.00000 -0.00201 -0.00205 1.59531 A7 1.88018 -0.00007 0.00000 -0.00146 -0.00135 1.87883 A8 1.87947 -0.00288 0.00000 -0.02007 -0.02007 1.85940 A9 2.22330 -0.00054 0.00000 -0.00156 -0.00288 2.22042 A10 1.64937 0.00791 0.00000 0.06930 0.06978 1.71915 A11 2.13011 -0.00016 0.00000 -0.01356 -0.01384 2.11627 A12 1.49387 -0.00197 0.00000 0.00318 0.00337 1.49723 A13 1.87251 0.00002 0.00000 0.00144 0.00153 1.87405 A14 2.28357 0.00058 0.00000 -0.00182 -0.00190 2.28166 A15 2.12598 -0.00054 0.00000 0.00089 0.00082 2.12680 A16 1.91127 -0.00004 0.00000 -0.00213 -0.00241 1.90886 A17 1.87812 0.00037 0.00000 -0.00053 -0.00022 1.87790 A18 2.28057 0.00010 0.00000 0.00162 0.00145 2.28201 A19 2.12420 -0.00043 0.00000 -0.00086 -0.00103 2.12317 A20 2.07804 -0.00013 0.00000 -0.00286 -0.00284 2.07520 A21 2.09872 0.00000 0.00000 -0.00061 -0.00075 2.09797 A22 2.08726 -0.00003 0.00000 -0.00162 -0.00173 2.08552 A23 2.05846 -0.00066 0.00000 -0.00468 -0.00539 2.05307 A24 2.10201 0.00007 0.00000 -0.00127 -0.00098 2.10103 A25 2.11026 0.00033 0.00000 0.00195 0.00206 2.11232 A26 1.66331 0.00219 0.00000 0.01868 0.01915 1.68245 A27 1.69671 0.00197 0.00000 0.02121 0.02103 1.71775 A28 1.77004 -0.00161 0.00000 -0.01696 -0.01728 1.75276 A29 2.05165 -0.00124 0.00000 -0.01630 -0.01681 2.03484 A30 2.08704 0.00019 0.00000 -0.00045 -0.00028 2.08677 A31 2.04509 -0.00013 0.00000 0.00590 0.00607 2.05116 A32 1.72013 0.00185 0.00000 0.01276 0.01220 1.73233 A33 1.48154 0.00361 0.00000 0.05480 0.05480 1.53633 A34 1.81885 -0.00254 0.00000 -0.03162 -0.03086 1.78799 A35 2.13304 0.00001 0.00000 -0.00764 -0.00833 2.12471 A36 2.07151 -0.00039 0.00000 -0.00977 -0.00984 2.06167 A37 2.02430 -0.00065 0.00000 0.00503 0.00498 2.02927 A38 1.94093 -0.00088 0.00000 -0.00139 -0.00303 1.93790 A39 1.85290 0.00020 0.00000 0.02180 0.02028 1.87317 A40 1.93700 0.00028 0.00000 -0.00379 -0.00222 1.93478 A41 1.85930 0.00031 0.00000 0.01054 0.01400 1.87330 A42 1.97477 0.00061 0.00000 -0.01100 -0.01177 1.96300 A43 1.89243 -0.00054 0.00000 -0.01372 -0.01513 1.87729 A44 1.92867 0.00042 0.00000 0.00487 0.00546 1.93413 A45 1.94203 0.00056 0.00000 0.00838 0.00799 1.95002 A46 1.86869 -0.00107 0.00000 -0.01057 -0.01077 1.85792 A47 1.90874 0.00005 0.00000 0.01173 0.01173 1.92046 A48 1.94995 0.00009 0.00000 -0.01428 -0.01480 1.93515 A49 1.86490 -0.00007 0.00000 -0.00085 -0.00066 1.86425 A50 1.60897 0.00390 0.00000 0.03833 0.03754 1.64652 A51 2.07485 0.00041 0.00000 -0.05172 -0.05313 2.02172 D1 0.01434 -0.00012 0.00000 -0.00250 -0.00279 0.01154 D2 1.77468 0.00759 0.00000 0.06669 0.06681 1.84149 D3 -2.79509 0.00238 0.00000 0.05384 0.05379 -2.74130 D4 -1.67670 -0.00749 0.00000 -0.05458 -0.05499 -1.73169 D5 0.08364 0.00021 0.00000 0.01461 0.01461 0.09826 D6 1.79706 -0.00499 0.00000 0.00176 0.00160 1.79866 D7 2.74434 -0.00360 0.00000 -0.04985 -0.04989 2.69445 D8 -1.77850 0.00410 0.00000 0.01934 0.01971 -1.75879 D9 -0.06508 -0.00110 0.00000 0.00649 0.00669 -0.05839 D10 -0.10458 0.00000 0.00000 -0.00369 -0.00356 -0.10815 D11 3.06326 -0.00181 0.00000 -0.01424 -0.01433 3.04892 D12 1.78760 0.00218 0.00000 0.02097 0.02138 1.80898 D13 -1.32775 0.00037 0.00000 0.01042 0.01061 -1.31714 D14 -2.88125 0.00303 0.00000 0.04369 0.04403 -2.83722 D15 0.28659 0.00122 0.00000 0.03314 0.03326 0.31985 D16 0.93621 -0.00042 0.00000 -0.01693 -0.01675 0.91946 D17 -1.13521 0.00009 0.00000 -0.00761 -0.00754 -1.14275 D18 3.05911 0.00005 0.00000 -0.01586 -0.01562 3.04349 D19 -0.95466 -0.00235 0.00000 -0.03383 -0.03417 -0.98883 D20 -3.02608 -0.00185 0.00000 -0.02450 -0.02496 -3.05104 D21 1.16824 -0.00189 0.00000 -0.03276 -0.03304 1.13519 D22 -3.04319 -0.00194 0.00000 -0.03569 -0.03576 -3.07895 D23 1.16857 -0.00144 0.00000 -0.02637 -0.02655 1.14202 D24 -0.92029 -0.00148 0.00000 -0.03462 -0.03464 -0.95493 D25 0.08056 0.00018 0.00000 0.00803 0.00839 0.08896 D26 -3.11247 0.00142 0.00000 0.01972 0.01999 -3.09248 D27 -1.84257 0.00035 0.00000 0.00417 0.00366 -1.83891 D28 1.24758 0.00159 0.00000 0.01586 0.01525 1.26284 D29 2.91150 -0.00225 0.00000 -0.04206 -0.04180 2.86970 D30 -0.28154 -0.00100 0.00000 -0.03037 -0.03020 -0.31173 D31 -1.05153 -0.00055 0.00000 -0.01601 -0.01623 -1.06777 D32 1.07524 -0.00012 0.00000 -0.01723 -0.01638 1.05887 D33 3.09174 0.00001 0.00000 0.00031 0.00009 3.09183 D34 0.87222 0.00172 0.00000 0.00395 0.00353 0.87574 D35 2.99899 0.00214 0.00000 0.00273 0.00338 3.00238 D36 -1.26769 0.00228 0.00000 0.02026 0.01985 -1.24784 D37 2.99897 0.00114 0.00000 -0.01242 -0.01143 2.98754 D38 -1.15744 0.00156 0.00000 -0.01364 -0.01158 -1.16902 D39 0.85906 0.00170 0.00000 0.00389 0.00490 0.86395 D40 -0.92354 0.00047 0.00000 -0.01872 -0.02064 -0.94418 D41 2.59324 0.00329 0.00000 0.04244 0.04038 2.63362 D42 -0.14882 -0.00017 0.00000 -0.01034 -0.01059 -0.15940 D43 3.03857 -0.00131 0.00000 -0.02065 -0.02084 3.01774 D44 0.15818 0.00014 0.00000 0.00871 0.00879 0.16697 D45 -3.00682 0.00176 0.00000 0.01816 0.01842 -2.98840 D46 0.15972 -0.00148 0.00000 -0.02007 -0.02051 0.13922 D47 -2.81446 0.00019 0.00000 0.00639 0.00577 -2.80869 D48 3.09138 -0.00237 0.00000 -0.04778 -0.04772 3.04367 D49 0.11720 -0.00070 0.00000 -0.02132 -0.02144 0.09576 D50 1.07613 0.00190 0.00000 0.01814 0.01819 1.09432 D51 -0.48292 -0.00356 0.00000 -0.05403 -0.05332 -0.53624 D52 3.02095 -0.00011 0.00000 -0.01525 -0.01458 3.00637 D53 -1.85693 0.00278 0.00000 0.04554 0.04509 -1.81185 D54 2.86720 -0.00268 0.00000 -0.02663 -0.02643 2.84077 D55 0.08789 0.00077 0.00000 0.01215 0.01232 0.10020 D56 -1.21249 0.00074 0.00000 0.02385 0.02358 -1.18891 D57 0.55014 0.00395 0.00000 0.05520 0.05447 0.60460 D58 -3.06835 0.00124 0.00000 0.03241 0.03219 -3.03616 D59 1.76086 -0.00097 0.00000 -0.00307 -0.00319 1.75767 D60 -2.75970 0.00224 0.00000 0.02828 0.02770 -2.73200 D61 -0.09500 -0.00047 0.00000 0.00549 0.00542 -0.08958 D62 0.82805 0.00066 0.00000 0.00631 0.00690 0.83495 D63 -1.29596 -0.00007 0.00000 -0.01765 -0.01754 -1.31351 D64 2.95533 0.00034 0.00000 -0.01492 -0.01466 2.94067 D65 -0.91466 -0.00267 0.00000 -0.02328 -0.02259 -0.93724 D66 -3.03867 -0.00341 0.00000 -0.04724 -0.04703 -3.08570 D67 1.21262 -0.00299 0.00000 -0.04450 -0.04415 1.16848 D68 2.69229 -0.00012 0.00000 0.00052 0.00081 2.69309 D69 0.56827 -0.00086 0.00000 -0.02344 -0.02363 0.54464 D70 -1.46362 -0.00045 0.00000 -0.02071 -0.02075 -1.48437 D71 -1.61682 0.00034 0.00000 0.03243 0.03316 -1.58366 D72 0.39869 0.00037 0.00000 0.05660 0.06003 0.45872 D73 2.45160 0.00000 0.00000 0.05097 0.05261 2.50420 D74 0.07443 0.00478 0.00000 0.08181 0.08140 0.15583 D75 2.08995 0.00481 0.00000 0.10598 0.10827 2.19822 D76 -2.14034 0.00443 0.00000 0.10035 0.10085 -2.03949 D77 2.86287 0.00145 0.00000 0.04121 0.04052 2.90339 D78 -1.40480 0.00149 0.00000 0.06539 0.06739 -1.33741 D79 0.64810 0.00111 0.00000 0.05975 0.05996 0.70807 D80 0.56095 -0.00175 0.00000 -0.03930 -0.03968 0.52127 D81 2.70450 -0.00074 0.00000 -0.01769 -0.01779 2.68671 D82 -1.51772 -0.00074 0.00000 -0.01997 -0.02026 -1.53799 D83 -1.45060 -0.00172 0.00000 -0.07048 -0.07044 -1.52104 D84 0.69295 -0.00071 0.00000 -0.04887 -0.04855 0.64440 D85 2.75391 -0.00070 0.00000 -0.05115 -0.05102 2.70289 D86 2.75488 -0.00161 0.00000 -0.05414 -0.05410 2.70078 D87 -1.38476 -0.00060 0.00000 -0.03253 -0.03221 -1.41697 D88 0.67621 -0.00059 0.00000 -0.03481 -0.03468 0.64153 D89 0.07802 -0.00328 0.00000 -0.10461 -0.10121 -0.02319 D90 2.14819 -0.00405 0.00000 -0.09021 -0.08711 2.06108 D91 -2.00433 -0.00344 0.00000 -0.10490 -0.10160 -2.10593 D92 -1.13588 0.00251 0.00000 0.10695 0.10572 -1.03016 Item Value Threshold Converged? Maximum Force 0.016097 0.000030 NO RMS Force 0.002741 0.000020 NO Maximum Displacement 0.198143 0.000120 NO RMS Displacement 0.043749 0.000080 NO Predicted change in Energy=-9.727652D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.627207 0.730669 0.073201 2 6 0 -1.712408 -0.043130 0.498822 3 6 0 -2.810005 0.882242 0.857452 4 8 0 -2.391870 2.174585 0.525442 5 6 0 -1.035415 2.149135 0.178761 6 8 0 -3.901915 0.665538 1.309646 7 8 0 -0.409826 3.160484 0.005223 8 6 0 -2.961267 0.258285 -1.970738 9 6 0 -1.955725 1.151372 -2.357058 10 6 0 -0.634156 0.739739 -2.207590 11 6 0 -2.601698 -0.917038 -1.305470 12 6 0 -1.264836 -1.610498 -1.564494 13 6 0 -0.350911 -0.737445 -2.437113 14 1 0 0.423505 0.474586 0.095491 15 1 0 -1.685056 -1.055236 0.878939 16 1 0 -3.395715 -1.539015 -0.897826 17 1 0 -4.002488 0.568692 -1.983336 18 1 0 -2.197629 2.185278 -2.586479 19 1 0 0.171937 1.442267 -2.403989 20 1 0 0.698464 -0.983645 -2.244606 21 1 0 -0.531193 -0.926724 -3.504627 22 1 0 -0.769294 -1.735266 -0.596274 23 1 0 -1.419059 -2.609130 -1.988044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399135 0.000000 3 C 2.324356 1.479746 0.000000 4 O 2.324532 2.319620 1.398291 0.000000 5 C 1.479804 2.316632 2.283596 1.400288 0.000000 6 O 3.500964 2.439997 1.201544 2.274298 3.420056 7 O 2.440466 3.493351 3.417241 2.274011 1.201792 8 C 3.138259 2.783743 2.900148 3.198020 3.450299 9 C 2.801448 3.105172 3.336960 3.089660 2.876261 10 C 2.280820 3.016650 3.761530 3.552155 2.800370 11 C 2.917926 2.193177 2.821176 3.599222 3.749347 12 C 2.927402 2.629494 3.803567 4.468209 4.150471 13 C 2.921195 3.309904 4.418675 4.628408 3.955210 14 H 1.081699 2.234464 3.346992 3.316804 2.222498 15 H 2.226593 1.081478 2.240489 3.325099 3.343692 16 H 3.709312 2.649871 3.047382 4.101733 4.509157 17 H 3.955768 3.432186 3.096837 3.386288 3.996997 18 H 3.414090 3.836708 3.732769 3.117996 2.999766 19 H 2.698421 3.766095 4.454504 3.961182 2.937338 20 H 3.173091 3.771375 5.041195 5.215146 4.323581 21 H 3.944240 4.266569 5.243384 5.414951 4.825194 22 H 2.559145 2.225315 3.623420 4.379262 3.969896 23 H 4.003751 3.585375 4.713943 5.490711 5.242453 6 7 8 9 10 6 O 0.000000 7 O 4.485639 0.000000 8 C 3.436800 4.340164 0.000000 9 C 4.179522 3.465069 1.399272 0.000000 10 C 4.801531 3.287380 2.388166 1.392238 0.000000 11 C 3.321738 4.811279 1.397589 2.408617 2.725793 12 C 4.516105 5.094833 2.556416 2.955235 2.516931 13 C 5.349410 4.600252 2.832480 2.479812 1.521506 14 H 4.496654 2.813652 3.971495 3.483357 2.548163 15 H 2.839197 4.490198 3.387435 3.926074 3.721960 16 H 3.160573 5.640595 2.137797 3.382471 3.812401 17 H 3.295940 4.855818 1.086578 2.160653 3.380119 18 H 4.515970 3.296086 2.162309 1.086330 2.162773 19 H 5.566926 3.015794 3.377349 2.147969 1.087155 20 H 6.042847 4.843948 3.874406 3.408175 2.178829 21 H 6.088866 5.388789 3.108428 2.768518 2.114239 22 H 4.382889 4.945643 3.266212 3.583386 2.956391 23 H 5.269041 6.187092 3.255883 3.816485 3.446621 11 12 13 14 15 11 C 0.000000 12 C 1.528130 0.000000 13 C 2.525651 1.535886 0.000000 14 H 3.612640 3.154936 2.912529 0.000000 15 H 2.372968 2.540722 3.588473 2.720326 0.000000 16 H 1.087884 2.233875 3.504675 4.430317 2.513422 17 H 2.151536 3.524065 3.904603 4.890787 4.024954 18 H 3.380624 4.040108 3.460490 4.121866 4.772084 19 H 3.803435 3.476845 2.241788 2.692043 4.523667 20 H 3.431833 2.170264 1.094925 2.770937 3.929736 21 H 3.020493 2.184009 1.099052 3.979443 4.534707 22 H 2.128418 1.094796 2.135270 2.604756 1.864757 23 H 2.174332 1.095648 2.201319 4.152766 3.271840 16 17 18 19 20 16 H 0.000000 17 H 2.447230 0.000000 18 H 4.261140 2.496928 0.000000 19 H 4.887198 4.285547 2.490023 0.000000 20 H 4.345635 4.957515 4.306542 2.487505 0.000000 21 H 3.921199 4.074370 3.647542 2.705165 1.761519 22 H 2.650950 4.205438 4.622956 3.774979 2.331575 23 H 2.498178 4.095446 4.893940 4.372425 2.681777 21 22 23 21 H 0.000000 22 H 3.028027 0.000000 23 H 2.432862 1.767161 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 -0.310511 -0.674797 -1.093839 2 6 0 -0.384949 0.721983 -1.061509 3 6 0 -1.521629 1.090597 -0.188737 4 8 0 -2.020488 -0.090860 0.368504 5 6 0 -1.413282 -1.189550 -0.251968 6 8 0 -1.979726 2.165919 0.089718 7 8 0 -1.790032 -2.313411 -0.053726 8 6 0 0.869832 0.782135 1.422668 9 6 0 0.818318 -0.615406 1.469426 10 6 0 1.313394 -1.316835 0.373423 11 6 0 1.250494 1.404487 0.230598 12 6 0 2.225262 0.745597 -0.744528 13 6 0 2.511534 -0.708130 -0.339963 14 1 0 0.105784 -1.302309 -1.870369 15 1 0 0.009443 1.415179 -1.791939 16 1 0 1.163551 2.487010 0.166760 17 1 0 0.413609 1.372698 2.212445 18 1 0 0.247728 -1.118501 2.244949 19 1 0 1.199792 -2.397253 0.332207 20 1 0 2.799286 -1.292666 -1.219949 21 1 0 3.352963 -0.759974 0.365178 22 1 0 1.739101 0.721535 -1.725164 23 1 0 3.139918 1.340620 -0.843515 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2314179 0.8804712 0.6683038 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 820.7733624936 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.32D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999942 -0.001577 -0.009476 -0.004811 Ang= -1.23 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.673190994 A.U. after 13 cycles NFock= 13 Conv=0.53D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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. 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=274641683. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.72D+02 7.84D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.16D+01 6.68D-01. 69 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 5.67D-01 1.12D-01. 69 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 3.87D-03 1.21D-02. 69 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 8.21D-06 3.70D-04. 52 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 7.95D-09 1.13D-05. 10 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 6.04D-12 2.42D-07. 3 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 5.16D-15 9.39D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 410 with 72 vectors. Isotropic polarizability for W= 0.000000 108.80 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. Calling FoFJK, ICntrl= 100127 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 -0.001696875 0.002285442 0.001205021 2 6 -0.003758849 0.005043538 0.001696245 3 6 0.000730573 -0.000111853 0.002068607 4 8 0.000135698 0.000189028 0.000880726 5 6 0.001510177 0.000193091 0.001607808 6 8 -0.000037854 0.000158376 0.001080432 7 8 0.000101694 0.000159841 0.000245622 8 6 -0.001947567 -0.002830931 -0.003150145 9 6 0.000433755 -0.001203269 -0.003256777 10 6 -0.000848634 -0.000934998 -0.003224580 11 6 0.002239239 -0.001531701 -0.002523051 12 6 0.000759726 0.002824512 0.000668241 13 6 0.002030121 0.001036692 0.001897066 14 1 -0.000353790 -0.001419924 0.000553924 15 1 -0.000989835 0.004727995 0.006255500 16 1 0.000303016 0.001068408 0.002113182 17 1 0.000194035 0.000521636 0.001231976 18 1 -0.000103815 -0.000184447 -0.000366004 19 1 -0.000422338 0.000806683 0.001293982 20 1 0.000272047 0.000775242 -0.000457045 21 1 -0.000094922 -0.000866976 0.000233181 22 1 0.001676042 -0.012005569 -0.006860508 23 1 -0.000131644 0.001299186 -0.003193403 ------------------------------------------------------------------- Cartesian Forces: Max 0.012005569 RMS 0.002479094 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008406022 RMS 0.001245797 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02419 0.00307 0.00380 0.00617 0.01035 Eigenvalues --- 0.01097 0.01333 0.01478 0.01522 0.01691 Eigenvalues --- 0.01754 0.01943 0.02077 0.02292 0.02702 Eigenvalues --- 0.03139 0.03386 0.03526 0.03873 0.04288 Eigenvalues --- 0.04418 0.04442 0.04570 0.04940 0.05289 Eigenvalues --- 0.05510 0.06576 0.06603 0.07210 0.07489 Eigenvalues --- 0.08416 0.09829 0.11604 0.11859 0.12042 Eigenvalues --- 0.13279 0.13634 0.15288 0.18244 0.21754 Eigenvalues --- 0.23224 0.24227 0.25650 0.25717 0.27283 Eigenvalues --- 0.28765 0.29345 0.32641 0.33475 0.33632 Eigenvalues --- 0.33879 0.34058 0.34254 0.35813 0.36023 Eigenvalues --- 0.36116 0.36231 0.37422 0.39799 0.41411 Eigenvalues --- 0.43585 0.90890 0.918191000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R3 R6 D74 D3 D57 1 0.54147 0.51899 -0.15854 -0.15346 -0.15080 D51 D41 D7 D60 D30 1 0.14643 -0.14460 0.13822 -0.13122 0.12912 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04520 -0.10128 0.00222 -0.02419 2 R2 0.00426 -0.00175 -0.00372 0.00307 3 R3 -0.11292 0.54147 0.00361 0.00380 4 R4 0.00246 -0.00145 -0.00161 0.00617 5 R5 0.00137 -0.00514 -0.00358 0.01035 6 R6 -0.09569 0.51899 0.00194 0.01097 7 R7 -0.01120 -0.00174 -0.00300 0.01333 8 R8 0.00094 0.00092 0.00155 0.01478 9 R9 0.00066 0.00042 0.00487 0.01522 10 R10 0.00339 -0.00324 0.00040 0.01691 11 R11 0.00070 0.00012 0.00043 0.01754 12 R12 -0.03838 0.08070 -0.00003 0.01943 13 R13 0.04441 -0.08228 0.00190 0.02077 14 R14 -0.00050 0.00045 -0.00094 0.02292 15 R15 0.03629 -0.07898 -0.00115 0.02702 16 R16 -0.00055 0.00027 0.00308 0.03139 17 R17 0.00665 -0.00939 -0.00355 0.03386 18 R18 0.00076 -0.00006 -0.00176 0.03526 19 R19 0.01925 -0.01734 -0.00242 0.03873 20 R20 0.00089 0.00026 0.00186 0.04288 21 R21 0.00777 0.01117 0.00033 0.04418 22 R22 -0.00354 0.00543 0.00159 0.04442 23 R23 -0.00053 0.00006 0.00094 0.04570 24 R24 -0.00019 -0.00016 0.00198 0.04940 25 R25 -0.00261 0.00157 0.00489 0.05289 26 R26 0.45494 0.03665 0.00028 0.05510 27 A1 -0.01182 0.01585 -0.00223 0.06576 28 A2 0.01406 -0.01612 0.00721 0.06603 29 A3 -0.03066 0.02938 -0.00262 0.07210 30 A4 0.12076 -0.05393 0.00480 0.07489 31 A5 -0.02152 0.01658 -0.00170 0.08416 32 A6 0.01712 -0.06486 0.00251 0.09829 33 A7 -0.00102 0.01378 -0.00064 0.11604 34 A8 -0.02964 -0.00940 -0.00050 0.11859 35 A9 -0.02982 0.02398 0.00063 0.12042 36 A10 0.13657 -0.05210 -0.00021 0.13279 37 A11 -0.02249 0.01366 0.00027 0.13634 38 A12 0.03434 -0.06734 0.00002 0.15288 39 A13 -0.00027 -0.00290 -0.00055 0.18244 40 A14 0.00163 0.00191 -0.00015 0.21754 41 A15 -0.00144 0.00130 -0.00080 0.23224 42 A16 0.00591 -0.01476 0.00014 0.24227 43 A17 0.00442 -0.00399 0.00110 0.25650 44 A18 -0.00042 -0.00001 0.00058 0.25717 45 A19 -0.00402 0.00421 0.00041 0.27283 46 A20 -0.01009 0.02063 -0.00138 0.28765 47 A21 0.00957 -0.01662 -0.00026 0.29345 48 A22 -0.00295 0.00025 0.00019 0.32641 49 A23 -0.02092 0.02375 -0.00022 0.33475 50 A24 0.01454 -0.01888 0.00025 0.33632 51 A25 0.00239 -0.00112 0.00079 0.33879 52 A26 0.04897 -0.07618 -0.00080 0.34058 53 A27 0.07841 -0.04990 0.00051 0.34254 54 A28 -0.00234 -0.01170 -0.00008 0.35813 55 A29 -0.03765 0.03886 0.00005 0.36023 56 A30 -0.01248 0.01552 -0.00015 0.36116 57 A31 -0.01102 0.01339 -0.00034 0.36231 58 A32 0.03600 -0.05761 0.00006 0.37422 59 A33 0.13529 -0.06341 0.00003 0.39799 60 A34 -0.03335 -0.01339 -0.00010 0.41411 61 A35 -0.03127 0.02144 0.00025 0.43585 62 A36 -0.01550 0.01853 -0.00016 0.90890 63 A37 -0.00731 0.01288 0.00050 0.91819 64 A38 -0.00970 0.01203 0.000001000.00000 65 A39 -0.00147 0.01979 0.000001000.00000 66 A40 0.00290 -0.02244 0.000001000.00000 67 A41 0.00965 0.01351 0.000001000.00000 68 A42 0.00215 -0.01788 0.000001000.00000 69 A43 -0.00324 -0.00227 0.000001000.00000 70 A44 -0.00135 0.02258 0.000001000.00000 71 A45 -0.00096 -0.00100 0.000001000.00000 72 A46 -0.00517 -0.00599 0.000001000.00000 73 A47 0.00097 0.00305 0.000001000.00000 74 A48 0.00269 -0.01690 0.000001000.00000 75 A49 0.00389 -0.00348 0.000001000.00000 76 A50 0.06499 0.02218 0.000001000.00000 77 A51 -0.08728 0.08526 0.000001000.00000 78 D1 0.00006 -0.00994 0.000001000.00000 79 D2 0.14054 -0.06674 0.000001000.00000 80 D3 0.15005 -0.15346 0.000001000.00000 81 D4 -0.13499 0.05001 0.000001000.00000 82 D5 0.00549 -0.00679 0.000001000.00000 83 D6 0.01500 -0.09352 0.000001000.00000 84 D7 -0.15430 0.13822 0.000001000.00000 85 D8 -0.01382 0.08142 0.000001000.00000 86 D9 -0.00431 -0.00530 0.000001000.00000 87 D10 -0.00864 0.03259 0.000001000.00000 88 D11 -0.00671 0.01655 0.000001000.00000 89 D12 0.04661 -0.00061 0.000001000.00000 90 D13 0.04854 -0.01665 0.000001000.00000 91 D14 0.13332 -0.10466 0.000001000.00000 92 D15 0.13525 -0.12070 0.000001000.00000 93 D16 -0.00510 0.01121 0.000001000.00000 94 D17 0.00641 -0.00122 0.000001000.00000 95 D18 -0.00475 0.00283 0.000001000.00000 96 D19 -0.03874 0.01677 0.000001000.00000 97 D20 -0.02724 0.00434 0.000001000.00000 98 D21 -0.03839 0.00838 0.000001000.00000 99 D22 -0.02671 0.00961 0.000001000.00000 100 D23 -0.01520 -0.00283 0.000001000.00000 101 D24 -0.02636 0.00122 0.000001000.00000 102 D25 0.00847 -0.01617 0.000001000.00000 103 D26 0.00606 -0.00686 0.000001000.00000 104 D27 -0.01306 0.01081 0.000001000.00000 105 D28 -0.01547 0.02011 0.000001000.00000 106 D29 -0.13311 0.11981 0.000001000.00000 107 D30 -0.13553 0.12912 0.000001000.00000 108 D31 -0.00759 -0.00946 0.000001000.00000 109 D32 -0.01409 -0.00199 0.000001000.00000 110 D33 0.00706 -0.00427 0.000001000.00000 111 D34 0.03464 -0.01685 0.000001000.00000 112 D35 0.02813 -0.00938 0.000001000.00000 113 D36 0.04928 -0.01166 0.000001000.00000 114 D37 0.01689 -0.01199 0.000001000.00000 115 D38 0.01038 -0.00452 0.000001000.00000 116 D39 0.03153 -0.00680 0.000001000.00000 117 D40 -0.07335 0.01692 0.000001000.00000 118 D41 0.09114 -0.14460 0.000001000.00000 119 D42 -0.01494 0.03975 0.000001000.00000 120 D43 -0.01287 0.03142 0.000001000.00000 121 D44 0.01566 -0.04644 0.000001000.00000 122 D45 0.01397 -0.03221 0.000001000.00000 123 D46 -0.03698 0.02357 0.000001000.00000 124 D47 -0.01432 0.00209 0.000001000.00000 125 D48 -0.05392 0.04397 0.000001000.00000 126 D49 -0.03126 0.02249 0.000001000.00000 127 D50 0.01753 0.03884 0.000001000.00000 128 D51 -0.16023 0.14643 0.000001000.00000 129 D52 -0.00529 -0.00638 0.000001000.00000 130 D53 0.03260 0.02095 0.000001000.00000 131 D54 -0.14516 0.12854 0.000001000.00000 132 D55 0.00978 -0.02427 0.000001000.00000 133 D56 0.04183 -0.06169 0.000001000.00000 134 D57 0.14909 -0.15080 0.000001000.00000 135 D58 0.01763 -0.00482 0.000001000.00000 136 D59 0.02041 -0.04211 0.000001000.00000 137 D60 0.12767 -0.13122 0.000001000.00000 138 D61 -0.00378 0.01476 0.000001000.00000 139 D62 0.00895 0.02039 0.000001000.00000 140 D63 0.00936 0.00082 0.000001000.00000 141 D64 0.00825 0.00906 0.000001000.00000 142 D65 -0.08008 0.12489 0.000001000.00000 143 D66 -0.07967 0.10532 0.000001000.00000 144 D67 -0.08078 0.11356 0.000001000.00000 145 D68 0.04884 -0.01846 0.000001000.00000 146 D69 0.04925 -0.03803 0.000001000.00000 147 D70 0.04814 -0.02979 0.000001000.00000 148 D71 0.08980 -0.05279 0.000001000.00000 149 D72 0.09525 -0.01828 0.000001000.00000 150 D73 0.09208 -0.02162 0.000001000.00000 151 D74 0.21410 -0.15854 0.000001000.00000 152 D75 0.21954 -0.12403 0.000001000.00000 153 D76 0.21637 -0.12738 0.000001000.00000 154 D77 0.06022 -0.00722 0.000001000.00000 155 D78 0.06566 0.02729 0.000001000.00000 156 D79 0.06249 0.02395 0.000001000.00000 157 D80 -0.09586 0.03238 0.000001000.00000 158 D81 -0.09734 0.04901 0.000001000.00000 159 D82 -0.09028 0.03622 0.000001000.00000 160 D83 -0.09450 -0.00597 0.000001000.00000 161 D84 -0.09598 0.01065 0.000001000.00000 162 D85 -0.08891 -0.00213 0.000001000.00000 163 D86 -0.09790 -0.00150 0.000001000.00000 164 D87 -0.09939 0.01512 0.000001000.00000 165 D88 -0.09232 0.00234 0.000001000.00000 166 D89 -0.14575 -0.02259 0.000001000.00000 167 D90 -0.15279 0.00935 0.000001000.00000 168 D91 -0.14664 -0.00559 0.000001000.00000 169 D92 0.21192 -0.07533 0.000001000.00000 RFO step: Lambda0=2.025619667D-04 Lambda=-7.84653260D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.949 Iteration 1 RMS(Cart)= 0.03891271 RMS(Int)= 0.00458174 Iteration 2 RMS(Cart)= 0.00416660 RMS(Int)= 0.00126393 Iteration 3 RMS(Cart)= 0.00001411 RMS(Int)= 0.00126382 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00126382 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64398 0.00030 0.00000 -0.00163 -0.00245 2.64153 R2 2.79643 0.00011 0.00000 -0.00176 -0.00172 2.79471 R3 4.31012 0.00465 0.00000 0.01191 0.00992 4.32005 R4 2.04411 0.00000 0.00000 0.00039 0.00039 2.04450 R5 2.79631 0.00032 0.00000 0.00088 0.00103 2.79734 R6 4.14450 0.00564 0.00000 0.03317 0.03503 4.17953 R7 2.04370 0.00080 0.00000 0.00089 -0.00222 2.04148 R8 2.64239 0.00016 0.00000 -0.00073 -0.00095 2.64144 R9 2.27059 0.00041 0.00000 0.00022 0.00022 2.27081 R10 2.64616 0.00018 0.00000 0.00268 0.00237 2.64853 R11 2.27106 0.00015 0.00000 -0.00016 -0.00016 2.27090 R12 2.64424 0.00026 0.00000 0.00275 0.00308 2.64732 R13 2.64106 -0.00035 0.00000 -0.00047 -0.00014 2.64092 R14 2.05334 -0.00005 0.00000 0.00019 0.00019 2.05353 R15 2.63095 -0.00023 0.00000 0.00036 0.00038 2.63133 R16 2.05287 -0.00008 0.00000 0.00031 0.00031 2.05318 R17 2.87523 0.00058 0.00000 -0.00496 -0.00522 2.87001 R18 2.05443 -0.00003 0.00000 -0.00037 -0.00037 2.05406 R19 2.88775 0.00011 0.00000 -0.00767 -0.00840 2.87934 R20 2.05580 -0.00004 0.00000 0.00009 0.00009 2.05589 R21 2.90240 -0.00014 0.00000 0.01099 0.01205 2.91445 R22 2.06886 -0.00071 0.00000 0.00156 0.00268 2.07155 R23 2.07048 0.00007 0.00000 0.00132 0.00132 2.07179 R24 2.06911 0.00001 0.00000 -0.00064 -0.00064 2.06847 R25 2.07691 -0.00006 0.00000 -0.00043 -0.00043 2.07647 R26 3.52388 0.00841 0.00000 0.26663 0.26816 3.79204 A1 1.86970 -0.00007 0.00000 0.00286 0.00298 1.87268 A2 1.87972 0.00005 0.00000 0.00449 0.00435 1.88408 A3 2.23471 -0.00027 0.00000 -0.01522 -0.01527 2.21944 A4 1.63753 0.00254 0.00000 0.02131 0.02150 1.65903 A5 2.08680 -0.00022 0.00000 0.00220 0.00186 2.08866 A6 1.59531 -0.00099 0.00000 0.00013 -0.00008 1.59523 A7 1.87883 0.00001 0.00000 -0.00234 -0.00249 1.87634 A8 1.85940 -0.00105 0.00000 -0.00967 -0.00965 1.84974 A9 2.22042 -0.00029 0.00000 -0.00010 -0.00208 2.21834 A10 1.71915 0.00316 0.00000 0.04783 0.04839 1.76754 A11 2.11627 -0.00016 0.00000 -0.01708 -0.01655 2.09972 A12 1.49723 -0.00070 0.00000 0.01263 0.01296 1.51020 A13 1.87405 -0.00003 0.00000 0.00180 0.00199 1.87604 A14 2.28166 0.00019 0.00000 -0.00197 -0.00214 2.27952 A15 2.12680 -0.00014 0.00000 0.00079 0.00062 2.12742 A16 1.90886 -0.00001 0.00000 -0.00135 -0.00164 1.90722 A17 1.87790 0.00010 0.00000 -0.00108 -0.00097 1.87693 A18 2.28201 0.00001 0.00000 0.00146 0.00140 2.28341 A19 2.12317 -0.00011 0.00000 -0.00031 -0.00037 2.12280 A20 2.07520 -0.00004 0.00000 -0.00155 -0.00161 2.07359 A21 2.09797 -0.00005 0.00000 -0.00283 -0.00286 2.09511 A22 2.08552 -0.00001 0.00000 -0.00052 -0.00053 2.08500 A23 2.05307 -0.00018 0.00000 0.00056 -0.00001 2.05306 A24 2.10103 -0.00006 0.00000 -0.00351 -0.00319 2.09784 A25 2.11232 0.00012 0.00000 -0.00032 -0.00022 2.11210 A26 1.68245 0.00072 0.00000 0.01827 0.01900 1.70146 A27 1.71775 0.00072 0.00000 -0.00249 -0.00360 1.71414 A28 1.75276 -0.00076 0.00000 -0.02026 -0.02051 1.73225 A29 2.03484 -0.00054 0.00000 -0.00443 -0.00437 2.03047 A30 2.08677 0.00016 0.00000 0.00132 0.00142 2.08819 A31 2.05116 0.00005 0.00000 0.00539 0.00553 2.05669 A32 1.73233 0.00047 0.00000 0.00130 0.00085 1.73318 A33 1.53633 0.00156 0.00000 0.04139 0.04037 1.57670 A34 1.78799 -0.00101 0.00000 -0.02634 -0.02485 1.76314 A35 2.12471 -0.00008 0.00000 -0.00643 -0.00611 2.11860 A36 2.06167 -0.00016 0.00000 -0.00191 -0.00204 2.05962 A37 2.02927 -0.00016 0.00000 0.00195 0.00159 2.03086 A38 1.93790 -0.00023 0.00000 0.00390 0.00169 1.93960 A39 1.87317 0.00046 0.00000 0.02870 0.02491 1.89809 A40 1.93478 -0.00010 0.00000 -0.01435 -0.01215 1.92263 A41 1.87330 0.00034 0.00000 0.02485 0.02988 1.90318 A42 1.96300 -0.00003 0.00000 -0.02345 -0.02475 1.93825 A43 1.87729 -0.00040 0.00000 -0.01627 -0.01743 1.85986 A44 1.93413 0.00022 0.00000 0.01175 0.01223 1.94636 A45 1.95002 0.00035 0.00000 0.00586 0.00506 1.95508 A46 1.85792 -0.00047 0.00000 -0.00766 -0.00746 1.85046 A47 1.92046 0.00022 0.00000 0.01248 0.01275 1.93321 A48 1.93515 -0.00030 0.00000 -0.02115 -0.02190 1.91325 A49 1.86425 -0.00005 0.00000 -0.00308 -0.00291 1.86134 A50 1.64652 0.00148 0.00000 0.03530 0.03328 1.67980 A51 2.02172 -0.00035 0.00000 -0.05705 -0.06025 1.96147 D1 0.01154 -0.00009 0.00000 -0.00046 -0.00077 0.01077 D2 1.84149 0.00302 0.00000 0.04825 0.04850 1.88999 D3 -2.74130 0.00114 0.00000 0.05706 0.05697 -2.68433 D4 -1.73169 -0.00291 0.00000 -0.02690 -0.02754 -1.75923 D5 0.09826 0.00020 0.00000 0.02181 0.02173 0.11998 D6 1.79866 -0.00168 0.00000 0.03063 0.03020 1.82886 D7 2.69445 -0.00143 0.00000 -0.02259 -0.02279 2.67166 D8 -1.75879 0.00169 0.00000 0.02612 0.02648 -1.73231 D9 -0.05839 -0.00019 0.00000 0.03493 0.03495 -0.02344 D10 -0.10815 0.00006 0.00000 0.00006 0.00023 -0.10792 D11 3.04892 -0.00067 0.00000 -0.00539 -0.00541 3.04351 D12 1.80898 0.00099 0.00000 0.01284 0.01317 1.82214 D13 -1.31714 0.00026 0.00000 0.00740 0.00753 -1.30961 D14 -2.83722 0.00128 0.00000 0.02543 0.02568 -2.81154 D15 0.31985 0.00055 0.00000 0.01998 0.02004 0.33989 D16 0.91946 -0.00034 0.00000 -0.02616 -0.02602 0.89345 D17 -1.14275 -0.00009 0.00000 -0.02523 -0.02511 -1.16786 D18 3.04349 -0.00015 0.00000 -0.02453 -0.02436 3.01912 D19 -0.98883 -0.00119 0.00000 -0.03774 -0.03800 -1.02683 D20 -3.05104 -0.00095 0.00000 -0.03681 -0.03710 -3.08814 D21 1.13519 -0.00101 0.00000 -0.03611 -0.03635 1.09885 D22 -3.07895 -0.00105 0.00000 -0.04137 -0.04142 -3.12038 D23 1.14202 -0.00081 0.00000 -0.04044 -0.04052 1.10150 D24 -0.95493 -0.00087 0.00000 -0.03974 -0.03977 -0.99470 D25 0.08896 0.00009 0.00000 0.00092 0.00127 0.09022 D26 -3.09248 0.00080 0.00000 0.01926 0.01950 -3.07298 D27 -1.83891 -0.00002 0.00000 -0.00683 -0.00700 -1.84591 D28 1.26284 0.00069 0.00000 0.01150 0.01124 1.27407 D29 2.86970 -0.00109 0.00000 -0.04819 -0.04821 2.82149 D30 -0.31173 -0.00038 0.00000 -0.02986 -0.02997 -0.34171 D31 -1.06777 -0.00041 0.00000 -0.02029 -0.02021 -1.08797 D32 1.05887 -0.00020 0.00000 -0.01969 -0.01893 1.03993 D33 3.09183 -0.00008 0.00000 -0.01007 -0.01041 3.08143 D34 0.87574 0.00050 0.00000 -0.00744 -0.00728 0.86846 D35 3.00238 0.00071 0.00000 -0.00684 -0.00601 2.99637 D36 -1.24784 0.00083 0.00000 0.00277 0.00252 -1.24532 D37 2.98754 0.00026 0.00000 -0.02289 -0.02077 2.96677 D38 -1.16902 0.00047 0.00000 -0.02228 -0.01950 -1.18851 D39 0.86395 0.00059 0.00000 -0.01267 -0.01097 0.85298 D40 -0.94418 -0.00025 0.00000 -0.04851 -0.05132 -0.99550 D41 2.63362 0.00111 0.00000 0.01247 0.00969 2.64331 D42 -0.15940 -0.00004 0.00000 -0.00079 -0.00101 -0.16041 D43 3.01774 -0.00069 0.00000 -0.01707 -0.01723 3.00050 D44 0.16697 0.00000 0.00000 0.00026 0.00027 0.16724 D45 -2.98840 0.00065 0.00000 0.00512 0.00530 -2.98310 D46 0.13922 -0.00067 0.00000 -0.02045 -0.02108 0.11814 D47 -2.80869 0.00001 0.00000 -0.00170 -0.00248 -2.81116 D48 3.04367 -0.00116 0.00000 -0.04381 -0.04376 2.99990 D49 0.09576 -0.00048 0.00000 -0.02507 -0.02516 0.07060 D50 1.09432 0.00080 0.00000 0.01180 0.01141 1.10574 D51 -0.53624 -0.00134 0.00000 -0.03709 -0.03598 -0.57222 D52 3.00637 -0.00017 0.00000 -0.01943 -0.01828 2.98809 D53 -1.81185 0.00129 0.00000 0.03532 0.03428 -1.77756 D54 2.84077 -0.00085 0.00000 -0.01358 -0.01311 2.82767 D55 0.10020 0.00032 0.00000 0.00408 0.00459 0.10479 D56 -1.18891 0.00029 0.00000 0.01989 0.01982 -1.16909 D57 0.60460 0.00138 0.00000 0.02587 0.02489 0.62950 D58 -3.03616 0.00070 0.00000 0.03214 0.03187 -3.00429 D59 1.75767 -0.00042 0.00000 0.00065 0.00071 1.75838 D60 -2.73200 0.00067 0.00000 0.00663 0.00579 -2.72621 D61 -0.08958 -0.00001 0.00000 0.01289 0.01276 -0.07682 D62 0.83495 0.00051 0.00000 0.04154 0.04285 0.87780 D63 -1.31351 -0.00018 0.00000 0.01274 0.01337 -1.30013 D64 2.94067 -0.00002 0.00000 0.01788 0.01861 2.95929 D65 -0.93724 -0.00057 0.00000 0.02306 0.02414 -0.91311 D66 -3.08570 -0.00126 0.00000 -0.00574 -0.00534 -3.09104 D67 1.16848 -0.00110 0.00000 -0.00060 -0.00010 1.16838 D68 2.69309 0.00007 0.00000 0.01805 0.01843 2.71152 D69 0.54464 -0.00062 0.00000 -0.01075 -0.01105 0.53358 D70 -1.48437 -0.00047 0.00000 -0.00562 -0.00581 -1.49018 D71 -1.58366 0.00056 0.00000 0.05507 0.05575 -1.52790 D72 0.45872 0.00111 0.00000 0.10404 0.10850 0.56723 D73 2.50420 0.00085 0.00000 0.09353 0.09535 2.59955 D74 0.15583 0.00208 0.00000 0.08187 0.08127 0.23710 D75 2.19822 0.00263 0.00000 0.13084 0.13402 2.33224 D76 -2.03949 0.00236 0.00000 0.12033 0.12086 -1.91863 D77 2.90339 0.00092 0.00000 0.06373 0.06310 2.96649 D78 -1.33741 0.00148 0.00000 0.11270 0.11585 -1.22156 D79 0.70807 0.00121 0.00000 0.10219 0.10269 0.81076 D80 0.52127 -0.00106 0.00000 -0.06767 -0.06831 0.45296 D81 2.68671 -0.00031 0.00000 -0.04319 -0.04363 2.64307 D82 -1.53799 -0.00042 0.00000 -0.05220 -0.05285 -1.59084 D83 -1.52104 -0.00168 0.00000 -0.11900 -0.11811 -1.63915 D84 0.64440 -0.00093 0.00000 -0.09452 -0.09344 0.55096 D85 2.70289 -0.00105 0.00000 -0.10353 -0.10266 2.60024 D86 2.70078 -0.00139 0.00000 -0.10138 -0.10104 2.59974 D87 -1.41697 -0.00064 0.00000 -0.07690 -0.07637 -1.49334 D88 0.64153 -0.00075 0.00000 -0.08591 -0.08559 0.55594 D89 -0.02319 -0.00219 0.00000 -0.14955 -0.14502 -0.16822 D90 2.06108 -0.00203 0.00000 -0.11636 -0.11172 1.94936 D91 -2.10593 -0.00210 0.00000 -0.13938 -0.13449 -2.24041 D92 -1.03016 0.00208 0.00000 0.15288 0.15040 -0.87976 Item Value Threshold Converged? Maximum Force 0.008406 0.000030 NO RMS Force 0.001246 0.000020 NO Maximum Displacement 0.256868 0.000120 NO RMS Displacement 0.040352 0.000080 NO Predicted change in Energy=-5.203862D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.641964 0.747444 0.073939 2 6 0 -1.730347 -0.015359 0.506965 3 6 0 -2.807110 0.924190 0.893087 4 8 0 -2.375981 2.213570 0.568367 5 6 0 -1.024358 2.170461 0.200155 6 8 0 -3.888046 0.719071 1.376298 7 8 0 -0.384563 3.173799 0.032587 8 6 0 -2.965091 0.223849 -1.995503 9 6 0 -1.968313 1.123667 -2.394609 10 6 0 -0.642031 0.740835 -2.212121 11 6 0 -2.590794 -0.935561 -1.310872 12 6 0 -1.266282 -1.632757 -1.595826 13 6 0 -0.329964 -0.730198 -2.424843 14 1 0 0.403219 0.469296 0.101142 15 1 0 -1.703622 -1.013285 0.919869 16 1 0 -3.377690 -1.550930 -0.879931 17 1 0 -4.007390 0.531240 -1.996103 18 1 0 -2.225774 2.149653 -2.642677 19 1 0 0.154151 1.459381 -2.388951 20 1 0 0.718915 -0.961802 -2.214295 21 1 0 -0.485776 -0.921558 -3.495597 22 1 0 -0.781208 -1.871195 -0.642126 23 1 0 -1.443752 -2.588069 -2.103622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397840 0.000000 3 C 2.321659 1.480291 0.000000 4 O 2.323962 2.321366 1.397790 0.000000 5 C 1.478895 2.317404 2.282882 1.401543 0.000000 6 O 3.497712 2.439424 1.201661 2.274340 3.419145 7 O 2.440320 3.493837 3.416129 2.274828 1.201709 8 C 3.154942 2.800743 2.976472 3.298405 3.518048 9 C 2.827450 3.126202 3.398869 3.183286 2.952902 10 C 2.286069 3.024845 3.789921 3.592582 2.830032 11 C 2.923721 2.211712 2.891867 3.673515 3.792663 12 C 2.973760 2.693151 3.886749 4.550758 4.212902 13 C 2.919706 3.326795 4.458914 4.670253 3.973238 14 H 1.081903 2.225238 3.337711 3.314324 2.223002 15 H 2.223260 1.080306 2.229846 3.314848 3.334010 16 H 3.698187 2.644844 3.097639 4.156014 4.533598 17 H 3.957007 3.427688 3.153172 3.473937 4.050812 18 H 3.443057 3.853955 3.786996 3.215191 3.086345 19 H 2.684488 3.756663 4.452782 3.964353 2.932233 20 H 3.163784 3.781520 5.064153 5.234939 4.321995 21 H 3.943545 4.288432 5.296784 5.469708 4.848632 22 H 2.718347 2.380211 3.778271 4.549055 4.135643 23 H 4.063285 3.676430 4.814039 5.573537 5.303479 6 7 8 9 10 6 O 0.000000 7 O 4.483931 0.000000 8 C 3.530741 4.412990 0.000000 9 C 4.250742 3.550012 1.400902 0.000000 10 C 4.838785 3.320289 2.389730 1.392440 0.000000 11 C 3.411972 4.853779 1.397516 2.408815 2.724010 12 C 4.608498 5.150936 2.548074 2.954451 2.530504 13 C 5.404535 4.613365 2.835214 2.474252 1.518742 14 H 4.483677 2.817736 3.975133 3.504446 2.552933 15 H 2.825082 4.478712 3.408988 3.952517 3.743431 16 H 3.240977 5.666971 2.136487 3.381429 3.809298 17 H 3.379735 4.921745 1.086681 2.160465 3.378792 18 H 4.578414 3.405285 2.161978 1.086495 2.162958 19 H 5.573555 3.015508 3.378019 2.148858 1.086959 20 H 6.077975 4.834185 3.876279 3.406302 2.179714 21 H 6.164614 5.406503 3.115966 2.755547 2.106009 22 H 4.520614 5.105343 3.315144 3.667371 3.050730 23 H 5.387169 6.235736 3.198913 3.759897 3.425804 11 12 13 14 15 11 C 0.000000 12 C 1.523684 0.000000 13 C 2.528726 1.542263 0.000000 14 H 3.596042 3.175777 2.890838 0.000000 15 H 2.401941 2.627496 3.626868 2.703172 0.000000 16 H 1.087931 2.230974 3.514113 4.397623 2.516118 17 H 2.151230 3.515221 3.911331 4.884234 4.024400 18 H 3.380162 4.040192 3.454720 4.154966 4.792552 19 H 3.799042 3.493994 2.242746 2.691257 4.529204 20 H 3.430894 2.184878 1.094586 2.740247 3.961606 21 H 3.033862 2.173505 1.098822 3.957438 4.581256 22 H 2.144115 1.096217 2.164156 2.726392 2.006661 23 H 2.162161 1.096346 2.189838 4.197591 3.418915 16 17 18 19 20 16 H 0.000000 17 H 2.444952 0.000000 18 H 4.257758 2.492284 0.000000 19 H 4.879857 4.281845 2.490962 0.000000 20 H 4.348537 4.961325 4.305329 2.492306 0.000000 21 H 3.949808 4.094004 3.631447 2.702413 1.759157 22 H 2.626945 4.244195 4.717647 3.875439 2.355648 23 H 2.512607 4.039045 4.831992 4.360798 2.708159 21 22 23 21 H 0.000000 22 H 3.021818 0.000000 23 H 2.373304 1.757511 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 -0.331466 -0.669110 -1.068171 2 6 0 -0.408554 0.726247 -1.036664 3 6 0 -1.556734 1.089457 -0.175838 4 8 0 -2.058205 -0.092639 0.376424 5 6 0 -1.440176 -1.189564 -0.239303 6 8 0 -2.031053 2.162616 0.083663 7 8 0 -1.818597 -2.314289 -0.049844 8 6 0 0.941794 0.801205 1.415907 9 6 0 0.883287 -0.596817 1.484009 10 6 0 1.319579 -1.316250 0.374525 11 6 0 1.292944 1.402295 0.204117 12 6 0 2.270080 0.737578 -0.757637 13 6 0 2.504949 -0.738996 -0.379299 14 1 0 0.081034 -1.283244 -1.857600 15 1 0 -0.050246 1.415818 -1.787109 16 1 0 1.193861 2.482595 0.122088 17 1 0 0.491795 1.403393 2.200601 18 1 0 0.332545 -1.082369 2.284879 19 1 0 1.170710 -2.392382 0.339053 20 1 0 2.755981 -1.331308 -1.264888 21 1 0 3.363343 -0.813118 0.302665 22 1 0 1.854771 0.785469 -1.771005 23 1 0 3.214826 1.293371 -0.780486 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2319279 0.8554552 0.6532129 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 816.1286005070 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.62D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.001885 -0.005004 0.001447 Ang= 0.63 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.678540033 A.U. after 13 cycles NFock= 13 Conv=0.55D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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. 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=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.74D+02 8.13D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.19D+01 6.80D-01. 69 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 6.00D-01 1.27D-01. 69 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 4.42D-03 1.19D-02. 69 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 9.18D-06 4.22D-04. 51 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 8.75D-09 1.34D-05. 11 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 6.69D-12 2.69D-07. 3 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 6.08D-15 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 410 with 72 vectors. Isotropic polarizability for W= 0.000000 109.66 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. Calling FoFJK, ICntrl= 100127 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 0.000187481 0.000912165 0.000827689 2 6 -0.001725956 0.002321981 -0.000879014 3 6 -0.000032894 -0.000057770 0.000253096 4 8 0.000133984 0.000059723 0.000351185 5 6 0.000583233 0.000175198 0.000488839 6 8 0.000006346 0.000030314 0.000273753 7 8 0.000030546 0.000016380 -0.000018288 8 6 -0.000747458 -0.001131557 -0.001133808 9 6 0.000023945 -0.000631448 -0.000298594 10 6 -0.000933406 0.000031584 -0.001868302 11 6 -0.000110455 -0.000968850 -0.001069653 12 6 0.001111034 0.001997438 0.001354626 13 6 0.001055116 0.000352467 0.001299707 14 1 -0.000172798 -0.000731411 -0.000160154 15 1 0.000121987 0.001787737 0.003699624 16 1 0.000443141 0.000444047 0.001431494 17 1 0.000076103 0.000215375 0.000476877 18 1 -0.000050002 -0.000062514 -0.000130323 19 1 -0.000276706 0.000380794 0.000353528 20 1 0.000055657 0.000581573 0.000550164 21 1 0.000772945 -0.000713364 0.000046635 22 1 0.000032765 -0.006194399 -0.003793875 23 1 -0.000584607 0.001184539 -0.002055205 ------------------------------------------------------------------- Cartesian Forces: Max 0.006194399 RMS 0.001278133 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003625501 RMS 0.000507130 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02420 0.00232 0.00343 0.00580 0.00990 Eigenvalues --- 0.01042 0.01295 0.01350 0.01478 0.01616 Eigenvalues --- 0.01699 0.01917 0.02024 0.02336 0.02675 Eigenvalues --- 0.02934 0.03410 0.03589 0.03726 0.04209 Eigenvalues --- 0.04314 0.04414 0.04478 0.04771 0.05098 Eigenvalues --- 0.05520 0.06065 0.06480 0.06810 0.07367 Eigenvalues --- 0.08404 0.09631 0.11587 0.11765 0.12003 Eigenvalues --- 0.13355 0.13587 0.15391 0.18120 0.21920 Eigenvalues --- 0.23069 0.24185 0.25659 0.25915 0.27189 Eigenvalues --- 0.28937 0.29339 0.32620 0.33463 0.33542 Eigenvalues --- 0.33816 0.34133 0.34734 0.35788 0.36029 Eigenvalues --- 0.36102 0.36192 0.37360 0.39804 0.41506 Eigenvalues --- 0.43598 0.90901 0.918301000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R3 R6 D3 D74 D57 1 0.55030 0.53185 -0.15369 -0.15133 -0.14368 D51 D7 D60 D54 D41 1 0.14098 0.13119 -0.12922 0.12789 -0.12432 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04547 -0.09922 0.00073 -0.02420 2 R2 0.00654 -0.00131 0.00273 0.00232 3 R3 -0.15271 0.55030 0.00293 0.00343 4 R4 0.00314 -0.00162 -0.00124 0.00580 5 R5 0.00446 -0.00455 -0.00179 0.00990 6 R6 -0.12141 0.53185 0.00133 0.01042 7 R7 -0.01293 -0.00164 0.00239 0.01295 8 R8 0.00040 0.00058 0.00055 0.01350 9 R9 0.00022 0.00029 -0.00029 0.01478 10 R10 0.00217 -0.00382 0.00032 0.01616 11 R11 0.00022 0.00013 0.00044 0.01699 12 R12 -0.03544 0.08072 0.00003 0.01917 13 R13 0.04572 -0.08198 0.00046 0.02024 14 R14 -0.00043 0.00047 -0.00046 0.02336 15 R15 0.03893 -0.07916 -0.00017 0.02675 16 R16 -0.00044 0.00039 0.00173 0.02934 17 R17 0.00651 -0.00796 -0.00079 0.03410 18 R18 0.00104 -0.00005 0.00031 0.03589 19 R19 0.01782 -0.01676 0.00088 0.03726 20 R20 0.00111 0.00026 0.00070 0.04209 21 R21 0.01025 0.01061 0.00042 0.04314 22 R22 -0.00136 0.00482 0.00005 0.04414 23 R23 -0.00050 0.00016 -0.00073 0.04478 24 R24 -0.00003 -0.00016 0.00105 0.04771 25 R25 -0.00252 0.00121 -0.00107 0.05098 26 R26 0.42744 0.05080 0.00007 0.05520 27 A1 -0.01074 0.01496 0.00144 0.06065 28 A2 0.01368 -0.01368 0.00068 0.06480 29 A3 -0.03473 0.03089 0.00073 0.06810 30 A4 0.11092 -0.04880 0.00019 0.07367 31 A5 -0.02243 0.01770 -0.00010 0.08404 32 A6 0.02580 -0.06852 0.00026 0.09631 33 A7 -0.00313 0.01370 -0.00009 0.11587 34 A8 -0.02224 -0.01367 0.00006 0.11765 35 A9 -0.03430 0.02480 -0.00001 0.12003 36 A10 0.12325 -0.04185 0.00026 0.13355 37 A11 -0.02604 0.01966 0.00002 0.13587 38 A12 0.04483 -0.07115 -0.00022 0.15391 39 A13 0.00172 -0.00298 0.00002 0.18120 40 A14 -0.00031 0.00153 0.00010 0.21920 41 A15 -0.00141 0.00157 -0.00020 0.23069 42 A16 0.00629 -0.01442 0.00004 0.24185 43 A17 0.00504 -0.00326 -0.00018 0.25659 44 A18 -0.00179 -0.00086 0.00058 0.25915 45 A19 -0.00326 0.00427 -0.00006 0.27189 46 A20 -0.01072 0.02116 -0.00076 0.28937 47 A21 0.01061 -0.01705 -0.00050 0.29339 48 A22 -0.00063 -0.00047 0.00001 0.32620 49 A23 -0.01951 0.02332 -0.00006 0.33463 50 A24 0.01502 -0.01913 -0.00013 0.33542 51 A25 0.00238 -0.00099 -0.00029 0.33816 52 A26 0.04990 -0.07134 -0.00014 0.34133 53 A27 0.06748 -0.04993 0.00087 0.34734 54 A28 0.00275 -0.01531 0.00000 0.35788 55 A29 -0.03558 0.03848 0.00004 0.36029 56 A30 -0.01256 0.01556 -0.00004 0.36102 57 A31 -0.00990 0.01227 -0.00012 0.36192 58 A32 0.03339 -0.05394 0.00004 0.37360 59 A33 0.12370 -0.06161 -0.00013 0.39804 60 A34 -0.02072 -0.01948 -0.00006 0.41506 61 A35 -0.03478 0.02533 0.00027 0.43598 62 A36 -0.01419 0.01726 -0.00005 0.90901 63 A37 -0.00696 0.01284 0.00014 0.91830 64 A38 -0.01093 0.01325 0.000001000.00000 65 A39 -0.00405 0.01494 0.000001000.00000 66 A40 0.00447 -0.02182 0.000001000.00000 67 A41 0.02045 0.01300 0.000001000.00000 68 A42 -0.00341 -0.01646 0.000001000.00000 69 A43 -0.00607 -0.00248 0.000001000.00000 70 A44 0.00048 0.02261 0.000001000.00000 71 A45 -0.00357 -0.00118 0.000001000.00000 72 A46 -0.00257 -0.00671 0.000001000.00000 73 A47 0.00281 0.00207 0.000001000.00000 74 A48 -0.00069 -0.01576 0.000001000.00000 75 A49 0.00347 -0.00326 0.000001000.00000 76 A50 0.04887 0.02792 0.000001000.00000 77 A51 -0.09383 0.08129 0.000001000.00000 78 D1 -0.00074 -0.01170 0.000001000.00000 79 D2 0.12698 -0.05896 0.000001000.00000 80 D3 0.15450 -0.15369 0.000001000.00000 81 D4 -0.12585 0.04225 0.000001000.00000 82 D5 0.00187 -0.00501 0.000001000.00000 83 D6 0.02939 -0.09974 0.000001000.00000 84 D7 -0.15402 0.13119 0.000001000.00000 85 D8 -0.02630 0.08393 0.000001000.00000 86 D9 0.00122 -0.01080 0.000001000.00000 87 D10 -0.00174 0.03391 0.000001000.00000 88 D11 -0.00145 0.01628 0.000001000.00000 89 D12 0.05118 0.00461 0.000001000.00000 90 D13 0.05148 -0.01302 0.000001000.00000 91 D14 0.14224 -0.10065 0.000001000.00000 92 D15 0.14254 -0.11827 0.000001000.00000 93 D16 -0.00309 0.00670 0.000001000.00000 94 D17 0.00683 -0.00517 0.000001000.00000 95 D18 -0.00189 -0.00043 0.000001000.00000 96 D19 -0.03630 0.01196 0.000001000.00000 97 D20 -0.02638 0.00009 0.000001000.00000 98 D21 -0.03509 0.00483 0.000001000.00000 99 D22 -0.02549 0.00596 0.000001000.00000 100 D23 -0.01557 -0.00591 0.000001000.00000 101 D24 -0.02429 -0.00117 0.000001000.00000 102 D25 0.00291 -0.01465 0.000001000.00000 103 D26 0.00319 -0.00800 0.000001000.00000 104 D27 -0.02259 0.01315 0.000001000.00000 105 D28 -0.02231 0.01980 0.000001000.00000 106 D29 -0.14282 0.11754 0.000001000.00000 107 D30 -0.14254 0.12419 0.000001000.00000 108 D31 -0.00178 -0.01174 0.000001000.00000 109 D32 -0.00926 -0.00392 0.000001000.00000 110 D33 0.00883 -0.00649 0.000001000.00000 111 D34 0.03550 -0.01764 0.000001000.00000 112 D35 0.02803 -0.00983 0.000001000.00000 113 D36 0.04611 -0.01239 0.000001000.00000 114 D37 0.02334 -0.01339 0.000001000.00000 115 D38 0.01586 -0.00558 0.000001000.00000 116 D39 0.03394 -0.00814 0.000001000.00000 117 D40 -0.09348 0.03275 0.000001000.00000 118 D41 0.07478 -0.12432 0.000001000.00000 119 D42 -0.00497 0.03901 0.000001000.00000 120 D43 -0.00523 0.03306 0.000001000.00000 121 D44 0.00501 -0.04661 0.000001000.00000 122 D45 0.00474 -0.03098 0.000001000.00000 123 D46 -0.03791 0.02028 0.000001000.00000 124 D47 -0.02715 0.00368 0.000001000.00000 125 D48 -0.04125 0.03599 0.000001000.00000 126 D49 -0.03049 0.01939 0.000001000.00000 127 D50 0.01074 0.03920 0.000001000.00000 128 D51 -0.15001 0.14098 0.000001000.00000 129 D52 0.00177 -0.01092 0.000001000.00000 130 D53 0.01234 0.02612 0.000001000.00000 131 D54 -0.14841 0.12789 0.000001000.00000 132 D55 0.00337 -0.02400 0.000001000.00000 133 D56 0.04214 -0.05777 0.000001000.00000 134 D57 0.13729 -0.14368 0.000001000.00000 135 D58 0.01132 0.00048 0.000001000.00000 136 D59 0.03287 -0.04332 0.000001000.00000 137 D60 0.12803 -0.12922 0.000001000.00000 138 D61 0.00206 0.01494 0.000001000.00000 139 D62 0.02176 0.02092 0.000001000.00000 140 D63 0.02040 0.00175 0.000001000.00000 141 D64 0.01962 0.01022 0.000001000.00000 142 D65 -0.06260 0.11962 0.000001000.00000 143 D66 -0.06396 0.10045 0.000001000.00000 144 D67 -0.06475 0.10892 0.000001000.00000 145 D68 0.06161 -0.02263 0.000001000.00000 146 D69 0.06025 -0.04179 0.000001000.00000 147 D70 0.05947 -0.03333 0.000001000.00000 148 D71 0.09751 -0.05259 0.000001000.00000 149 D72 0.11346 -0.01876 0.000001000.00000 150 D73 0.10632 -0.02535 0.000001000.00000 151 D74 0.20952 -0.15133 0.000001000.00000 152 D75 0.22547 -0.11750 0.000001000.00000 153 D76 0.21833 -0.12410 0.000001000.00000 154 D77 0.05861 -0.00086 0.000001000.00000 155 D78 0.07456 0.03297 0.000001000.00000 156 D79 0.06742 0.02637 0.000001000.00000 157 D80 -0.10325 0.02924 0.000001000.00000 158 D81 -0.10544 0.04615 0.000001000.00000 159 D82 -0.09994 0.03374 0.000001000.00000 160 D83 -0.10462 -0.00584 0.000001000.00000 161 D84 -0.10681 0.01106 0.000001000.00000 162 D85 -0.10131 -0.00134 0.000001000.00000 163 D86 -0.10768 -0.00110 0.000001000.00000 164 D87 -0.10987 0.01580 0.000001000.00000 165 D88 -0.10437 0.00340 0.000001000.00000 166 D89 -0.13427 -0.03373 0.000001000.00000 167 D90 -0.13765 -0.00054 0.000001000.00000 168 D91 -0.13408 -0.01448 0.000001000.00000 169 D92 0.21769 -0.07119 0.000001000.00000 RFO step: Lambda0=2.175015302D-05 Lambda=-3.64152922D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04228634 RMS(Int)= 0.00238671 Iteration 2 RMS(Cart)= 0.00194822 RMS(Int)= 0.00113907 Iteration 3 RMS(Cart)= 0.00000704 RMS(Int)= 0.00113904 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00113904 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64153 0.00024 0.00000 -0.00325 -0.00432 2.63721 R2 2.79471 0.00004 0.00000 -0.00090 -0.00093 2.79378 R3 4.32005 0.00095 0.00000 -0.00558 -0.00711 4.31293 R4 2.04450 0.00002 0.00000 0.00005 0.00005 2.04455 R5 2.79734 0.00013 0.00000 0.00099 0.00102 2.79837 R6 4.17953 0.00169 0.00000 0.04170 0.04318 4.22271 R7 2.04148 0.00100 0.00000 0.00259 0.00083 2.04232 R8 2.64144 0.00013 0.00000 0.00008 0.00009 2.64153 R9 2.27081 0.00010 0.00000 0.00013 0.00013 2.27094 R10 2.64853 0.00010 0.00000 0.00070 0.00068 2.64921 R11 2.27090 0.00003 0.00000 -0.00004 -0.00004 2.27086 R12 2.64732 0.00011 0.00000 0.00254 0.00286 2.65018 R13 2.64092 -0.00024 0.00000 -0.00422 -0.00408 2.63684 R14 2.05353 -0.00001 0.00000 0.00008 0.00008 2.05361 R15 2.63133 -0.00001 0.00000 -0.00198 -0.00178 2.62955 R16 2.05318 -0.00002 0.00000 0.00015 0.00015 2.05333 R17 2.87001 0.00036 0.00000 -0.00477 -0.00487 2.86514 R18 2.05406 -0.00001 0.00000 -0.00002 -0.00002 2.05404 R19 2.87934 0.00028 0.00000 -0.00698 -0.00834 2.87101 R20 2.05589 -0.00001 0.00000 -0.00018 -0.00018 2.05572 R21 2.91445 0.00000 0.00000 0.01339 0.01426 2.92872 R22 2.07155 -0.00056 0.00000 -0.00072 -0.00020 2.07135 R23 2.07179 0.00001 0.00000 0.00124 0.00124 2.07303 R24 2.06847 0.00004 0.00000 -0.00002 -0.00002 2.06845 R25 2.07647 -0.00003 0.00000 -0.00017 -0.00017 2.07630 R26 3.79204 0.00363 0.00000 0.22052 0.22193 4.01397 A1 1.87268 -0.00001 0.00000 0.00280 0.00306 1.87574 A2 1.88408 -0.00003 0.00000 -0.00143 -0.00171 1.88237 A3 2.21944 -0.00007 0.00000 -0.00607 -0.00631 2.21314 A4 1.65903 0.00062 0.00000 0.00263 0.00304 1.66207 A5 2.08866 -0.00002 0.00000 0.00509 0.00510 2.09376 A6 1.59523 -0.00028 0.00000 -0.00347 -0.00368 1.59155 A7 1.87634 0.00001 0.00000 -0.00148 -0.00145 1.87489 A8 1.84974 -0.00019 0.00000 0.00069 0.00081 1.85056 A9 2.21834 -0.00021 0.00000 -0.00099 -0.00298 2.21536 A10 1.76754 0.00079 0.00000 0.00962 0.00990 1.77743 A11 2.09972 0.00001 0.00000 -0.01034 -0.00901 2.09071 A12 1.51020 -0.00013 0.00000 0.01701 0.01714 1.52734 A13 1.87604 -0.00007 0.00000 0.00092 0.00087 1.87692 A14 2.27952 0.00007 0.00000 -0.00063 -0.00063 2.27890 A15 2.12742 0.00000 0.00000 -0.00010 -0.00010 2.12732 A16 1.90722 0.00008 0.00000 -0.00018 -0.00035 1.90687 A17 1.87693 -0.00001 0.00000 -0.00129 -0.00141 1.87552 A18 2.28341 -0.00002 0.00000 0.00079 0.00085 2.28426 A19 2.12280 0.00003 0.00000 0.00051 0.00057 2.12337 A20 2.07359 0.00001 0.00000 -0.00075 -0.00119 2.07240 A21 2.09511 -0.00005 0.00000 -0.00303 -0.00277 2.09233 A22 2.08500 0.00000 0.00000 0.00166 0.00193 2.08692 A23 2.05306 0.00008 0.00000 0.00553 0.00499 2.05805 A24 2.09784 -0.00008 0.00000 -0.00410 -0.00376 2.09408 A25 2.11210 -0.00003 0.00000 -0.00404 -0.00390 2.10820 A26 1.70146 0.00012 0.00000 0.01789 0.01916 1.72061 A27 1.71414 0.00018 0.00000 -0.02188 -0.02376 1.69039 A28 1.73225 -0.00033 0.00000 -0.01326 -0.01351 1.71874 A29 2.03047 -0.00008 0.00000 0.01226 0.01223 2.04270 A30 2.08819 0.00010 0.00000 -0.00144 -0.00154 2.08665 A31 2.05669 0.00000 0.00000 -0.00239 -0.00210 2.05459 A32 1.73318 -0.00009 0.00000 -0.00619 -0.00571 1.72747 A33 1.57670 0.00050 0.00000 0.02495 0.02306 1.59976 A34 1.76314 -0.00026 0.00000 -0.01884 -0.01760 1.74554 A35 2.11860 -0.00012 0.00000 -0.00488 -0.00457 2.11404 A36 2.05962 0.00005 0.00000 0.00551 0.00541 2.06504 A37 2.03086 0.00001 0.00000 -0.00080 -0.00093 2.02994 A38 1.93960 0.00012 0.00000 0.01180 0.00965 1.94924 A39 1.89809 0.00025 0.00000 0.01618 0.01206 1.91015 A40 1.92263 -0.00025 0.00000 -0.01982 -0.01763 1.90500 A41 1.90318 0.00013 0.00000 0.02036 0.02502 1.92820 A42 1.93825 -0.00013 0.00000 -0.01908 -0.01998 1.91827 A43 1.85986 -0.00012 0.00000 -0.00904 -0.00961 1.85026 A44 1.94636 0.00001 0.00000 0.01256 0.01115 1.95751 A45 1.95508 0.00020 0.00000 -0.00352 -0.00358 1.95150 A46 1.85046 -0.00016 0.00000 -0.00066 0.00021 1.85066 A47 1.93321 0.00018 0.00000 0.00459 0.00571 1.93892 A48 1.91325 -0.00019 0.00000 -0.00877 -0.00912 1.90414 A49 1.86134 -0.00007 0.00000 -0.00562 -0.00585 1.85549 A50 1.67980 0.00029 0.00000 0.02930 0.02623 1.70603 A51 1.96147 -0.00028 0.00000 -0.04626 -0.05044 1.91103 D1 0.01077 -0.00004 0.00000 0.00480 0.00458 0.01536 D2 1.88999 0.00078 0.00000 0.01530 0.01546 1.90544 D3 -2.68433 0.00038 0.00000 0.03782 0.03747 -2.64686 D4 -1.75923 -0.00071 0.00000 0.00130 0.00063 -1.75860 D5 0.11998 0.00011 0.00000 0.01181 0.01150 0.13149 D6 1.82886 -0.00029 0.00000 0.03432 0.03352 1.86237 D7 2.67166 -0.00026 0.00000 0.01071 0.01061 2.68227 D8 -1.73231 0.00056 0.00000 0.02121 0.02149 -1.71082 D9 -0.02344 0.00016 0.00000 0.04373 0.04350 0.02006 D10 -0.10792 0.00005 0.00000 -0.00135 -0.00123 -0.10915 D11 3.04351 -0.00010 0.00000 -0.00202 -0.00196 3.04156 D12 1.82214 0.00024 0.00000 -0.00132 -0.00128 1.82086 D13 -1.30961 0.00009 0.00000 -0.00199 -0.00201 -1.31162 D14 -2.81154 0.00027 0.00000 -0.00314 -0.00309 -2.81463 D15 0.33989 0.00012 0.00000 -0.00381 -0.00381 0.33607 D16 0.89345 -0.00022 0.00000 -0.01955 -0.01925 0.87419 D17 -1.16786 -0.00020 0.00000 -0.03147 -0.03074 -1.19860 D18 3.01912 -0.00016 0.00000 -0.01956 -0.01922 2.99990 D19 -1.02683 -0.00043 0.00000 -0.02323 -0.02332 -1.05015 D20 -3.08814 -0.00042 0.00000 -0.03516 -0.03480 -3.12294 D21 1.09885 -0.00037 0.00000 -0.02325 -0.02328 1.07556 D22 -3.12038 -0.00043 0.00000 -0.02817 -0.02826 3.13454 D23 1.10150 -0.00041 0.00000 -0.04009 -0.03975 1.06175 D24 -0.99470 -0.00037 0.00000 -0.02818 -0.02823 -1.02293 D25 0.09022 0.00001 0.00000 -0.00655 -0.00630 0.08392 D26 -3.07298 0.00027 0.00000 0.00387 0.00415 -3.06883 D27 -1.84591 -0.00012 0.00000 -0.01080 -0.01082 -1.85673 D28 1.27407 0.00014 0.00000 -0.00038 -0.00037 1.27370 D29 2.82149 -0.00045 0.00000 -0.03425 -0.03475 2.78674 D30 -0.34171 -0.00018 0.00000 -0.02383 -0.02429 -0.36600 D31 -1.08797 -0.00018 0.00000 -0.00954 -0.00932 -1.09729 D32 1.03993 -0.00021 0.00000 -0.01029 -0.01004 1.02989 D33 3.08143 -0.00012 0.00000 -0.00757 -0.00799 3.07344 D34 0.86846 0.00009 0.00000 -0.00718 -0.00674 0.86172 D35 2.99637 0.00005 0.00000 -0.00792 -0.00746 2.98890 D36 -1.24532 0.00014 0.00000 -0.00521 -0.00541 -1.25073 D37 2.96677 0.00011 0.00000 -0.01396 -0.01184 2.95492 D38 -1.18851 0.00007 0.00000 -0.01471 -0.01257 -1.20108 D39 0.85298 0.00016 0.00000 -0.01199 -0.01051 0.84247 D40 -0.99550 -0.00047 0.00000 -0.07155 -0.07332 -1.06883 D41 2.64331 0.00001 0.00000 -0.03714 -0.03876 2.60455 D42 -0.16041 0.00002 0.00000 0.00575 0.00560 -0.15481 D43 3.00050 -0.00022 0.00000 -0.00356 -0.00374 2.99676 D44 0.16724 -0.00004 0.00000 -0.00303 -0.00303 0.16421 D45 -2.98310 0.00010 0.00000 -0.00243 -0.00238 -2.98548 D46 0.11814 -0.00026 0.00000 -0.02661 -0.02717 0.09096 D47 -2.81116 -0.00006 0.00000 -0.01262 -0.01326 -2.82443 D48 2.99990 -0.00043 0.00000 -0.03549 -0.03549 2.96442 D49 0.07060 -0.00023 0.00000 -0.02150 -0.02157 0.04903 D50 1.10574 0.00021 0.00000 0.00645 0.00579 1.11152 D51 -0.57222 -0.00030 0.00000 -0.01830 -0.01706 -0.58928 D52 2.98809 -0.00014 0.00000 -0.01774 -0.01670 2.97139 D53 -1.77756 0.00038 0.00000 0.01599 0.01478 -1.76278 D54 2.82767 -0.00013 0.00000 -0.00877 -0.00806 2.81960 D55 0.10479 0.00003 0.00000 -0.00820 -0.00771 0.09709 D56 -1.16909 0.00002 0.00000 0.01594 0.01618 -1.15291 D57 0.62950 0.00027 0.00000 0.00363 0.00252 0.63202 D58 -3.00429 0.00031 0.00000 0.02092 0.02070 -2.98359 D59 1.75838 -0.00019 0.00000 0.00184 0.00218 1.76057 D60 -2.72621 0.00007 0.00000 -0.01048 -0.01148 -2.73769 D61 -0.07682 0.00010 0.00000 0.00681 0.00670 -0.07011 D62 0.87780 0.00055 0.00000 0.08254 0.08386 0.96166 D63 -1.30013 0.00015 0.00000 0.06953 0.07041 -1.22972 D64 2.95929 0.00023 0.00000 0.07846 0.07911 3.03840 D65 -0.91311 0.00033 0.00000 0.07068 0.07178 -0.84132 D66 -3.09104 -0.00006 0.00000 0.05767 0.05834 -3.03270 D67 1.16838 0.00001 0.00000 0.06660 0.06703 1.23541 D68 2.71152 0.00026 0.00000 0.05354 0.05388 2.76540 D69 0.53358 -0.00013 0.00000 0.04053 0.04044 0.57402 D70 -1.49018 -0.00006 0.00000 0.04945 0.04913 -1.44105 D71 -1.52790 0.00059 0.00000 0.07856 0.07864 -1.44926 D72 0.56723 0.00098 0.00000 0.12139 0.12428 0.69151 D73 2.59955 0.00084 0.00000 0.10874 0.10972 2.70926 D74 0.23710 0.00078 0.00000 0.08619 0.08563 0.32274 D75 2.33224 0.00118 0.00000 0.12903 0.13127 2.46351 D76 -1.91863 0.00103 0.00000 0.11638 0.11671 -1.80192 D77 2.96649 0.00063 0.00000 0.08709 0.08675 3.05324 D78 -1.22156 0.00102 0.00000 0.12993 0.13239 -1.08917 D79 0.81076 0.00088 0.00000 0.11727 0.11782 0.92858 D80 0.45296 -0.00073 0.00000 -0.10336 -0.10402 0.34894 D81 2.64307 -0.00033 0.00000 -0.09512 -0.09589 2.54719 D82 -1.59084 -0.00042 0.00000 -0.10463 -0.10522 -1.69606 D83 -1.63915 -0.00119 0.00000 -0.14382 -0.14234 -1.78148 D84 0.55096 -0.00079 0.00000 -0.13558 -0.13420 0.41676 D85 2.60024 -0.00089 0.00000 -0.14509 -0.14354 2.45670 D86 2.59974 -0.00105 0.00000 -0.13403 -0.13381 2.46593 D87 -1.49334 -0.00065 0.00000 -0.12580 -0.12568 -1.61902 D88 0.55594 -0.00075 0.00000 -0.13531 -0.13501 0.42093 D89 -0.16822 -0.00114 0.00000 -0.15370 -0.14983 -0.31805 D90 1.94936 -0.00076 0.00000 -0.11706 -0.11416 1.83521 D91 -2.24041 -0.00091 0.00000 -0.13385 -0.13003 -2.37045 D92 -0.87976 0.00127 0.00000 0.16137 0.15897 -0.72079 Item Value Threshold Converged? Maximum Force 0.003626 0.000030 NO RMS Force 0.000507 0.000020 NO Maximum Displacement 0.257792 0.000120 NO RMS Displacement 0.042697 0.000080 NO Predicted change in Energy=-2.636062D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.638645 0.759342 0.068785 2 6 0 -1.723613 0.001304 0.511266 3 6 0 -2.794596 0.946210 0.902439 4 8 0 -2.358971 2.234296 0.578370 5 6 0 -1.010495 2.184344 0.198299 6 8 0 -3.871018 0.745991 1.397800 7 8 0 -0.366284 3.184028 0.026044 8 6 0 -2.981090 0.202443 -1.997044 9 6 0 -1.989670 1.103835 -2.410986 10 6 0 -0.659721 0.745431 -2.213380 11 6 0 -2.595829 -0.950792 -1.312475 12 6 0 -1.284708 -1.650412 -1.628200 13 6 0 -0.307139 -0.718721 -2.388609 14 1 0 0.403598 0.469366 0.083383 15 1 0 -1.690036 -0.984723 0.952443 16 1 0 -3.370428 -1.562131 -0.854595 17 1 0 -4.022509 0.512571 -1.981678 18 1 0 -2.257970 2.123933 -2.671862 19 1 0 0.124320 1.478355 -2.385314 20 1 0 0.730835 -0.923518 -2.107960 21 1 0 -0.381403 -0.921965 -3.465821 22 1 0 -0.828463 -2.007612 -0.697768 23 1 0 -1.489934 -2.545832 -2.227799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395552 0.000000 3 C 2.319056 1.480833 0.000000 4 O 2.322647 2.322592 1.397839 0.000000 5 C 1.478403 2.317789 2.282937 1.401904 0.000000 6 O 3.494953 2.439641 1.201730 2.274380 3.419101 7 O 2.440309 3.493925 3.416518 2.275490 1.201686 8 C 3.172513 2.813063 2.999162 3.338894 3.553970 9 C 2.844857 3.134632 3.413434 3.217230 2.989089 10 C 2.282305 3.018159 3.782370 3.591383 2.830143 11 C 2.943299 2.234564 2.923006 3.711627 3.824238 12 C 3.017295 2.738269 3.927638 4.594991 4.256365 13 C 2.886755 3.306676 4.448644 4.661897 3.951530 14 H 1.081928 2.219728 3.335667 3.315385 2.225762 15 H 2.219918 1.080747 2.225097 3.309001 3.327686 16 H 3.701960 2.649888 3.116172 4.182020 4.551257 17 H 3.964320 3.429444 3.164482 3.505073 4.076683 18 H 3.463448 3.863081 3.801398 3.253673 3.130123 19 H 2.668651 3.739881 4.428608 3.939747 2.908829 20 H 3.073388 3.706744 4.998704 5.170595 4.243803 21 H 3.922551 4.297810 5.328721 5.498021 4.844655 22 H 2.877442 2.509742 3.892481 4.686658 4.290521 23 H 4.113778 3.747664 4.867740 5.610653 5.337637 6 7 8 9 10 6 O 0.000000 7 O 4.484295 0.000000 8 C 3.551391 4.451960 0.000000 9 C 4.263141 3.591894 1.402415 0.000000 10 C 4.832499 3.323835 2.393823 1.391498 0.000000 11 C 3.442494 4.884592 1.395354 2.407415 2.727144 12 C 4.646334 5.191516 2.539061 2.948830 2.544230 13 C 5.402176 4.589717 2.855150 2.480549 1.516166 14 H 4.480687 2.822303 3.981901 3.514564 2.545973 15 H 2.819644 4.470908 3.431568 3.970454 3.751988 16 H 3.263633 5.685633 2.137871 3.381747 3.810389 17 H 3.390915 4.953343 1.086723 2.160169 3.378794 18 H 4.589422 3.461355 2.161112 1.086574 2.159833 19 H 5.550769 2.994105 3.379686 2.147063 1.086950 20 H 6.021184 4.757056 3.880526 3.406337 2.174891 21 H 6.214040 5.390040 3.190607 2.793396 2.103872 22 H 4.607698 5.262190 3.347576 3.736927 3.147189 23 H 5.445239 6.258889 3.135253 3.688273 3.394388 11 12 13 14 15 11 C 0.000000 12 C 1.519272 0.000000 13 C 2.539690 1.549810 0.000000 14 H 3.600254 3.205207 2.833274 0.000000 15 H 2.439562 2.695765 3.625712 2.693129 0.000000 16 H 1.087838 2.226316 3.528212 4.387488 2.534266 17 H 2.150506 3.506992 3.935180 4.884339 4.036258 18 H 3.378760 4.035115 3.459286 4.172878 4.808521 19 H 3.801441 3.513938 2.239042 2.681515 4.527611 20 H 3.420560 2.195668 1.094575 2.617096 3.902618 21 H 3.088918 2.173349 1.098731 3.892156 4.608418 22 H 2.149027 1.096109 2.189055 2.874647 2.124101 23 H 2.145921 1.097002 2.182475 4.244814 3.548385 16 17 18 19 20 16 H 0.000000 17 H 2.449472 0.000000 18 H 4.257592 2.487255 0.000000 19 H 4.878618 4.276897 2.484792 0.000000 20 H 4.335793 4.967149 4.305566 2.492745 0.000000 21 H 4.020271 4.185478 3.664610 2.680445 1.755238 22 H 2.585466 4.266342 4.796896 3.988430 2.365441 23 H 2.527769 3.978484 4.753291 4.338745 2.752830 21 22 23 21 H 0.000000 22 H 3.006761 0.000000 23 H 2.323464 1.751633 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 -0.346729 -0.675594 -1.056013 2 6 0 -0.407948 0.718499 -1.038075 3 6 0 -1.552630 1.101061 -0.180044 4 8 0 -2.072005 -0.071195 0.376751 5 6 0 -1.463271 -1.179614 -0.228381 6 8 0 -2.017831 2.181291 0.066626 7 8 0 -1.854356 -2.298920 -0.032791 8 6 0 0.975347 0.820900 1.409237 9 6 0 0.900496 -0.576639 1.498952 10 6 0 1.294284 -1.322552 0.392240 11 6 0 1.331833 1.396770 0.189276 12 6 0 2.314599 0.711763 -0.745137 13 6 0 2.465102 -0.794656 -0.413533 14 1 0 0.068460 -1.296116 -1.839046 15 1 0 -0.066307 1.393481 -1.809888 16 1 0 1.232589 2.474418 0.078748 17 1 0 0.525562 1.437940 2.182492 18 1 0 0.354302 -1.039811 2.316134 19 1 0 1.110389 -2.393688 0.374603 20 1 0 2.632351 -1.383010 -1.321256 21 1 0 3.354964 -0.937260 0.214972 22 1 0 1.985605 0.845126 -1.782167 23 1 0 3.289125 1.209889 -0.670411 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2284034 0.8482331 0.6483446 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.2816670016 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.58D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 0.004096 -0.001379 0.006679 Ang= 0.91 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.681263069 A.U. after 13 cycles NFock= 13 Conv=0.45D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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. 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=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.75D+02 8.27D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.23D+01 6.80D-01. 69 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 6.23D-01 1.32D-01. 69 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 4.99D-03 1.33D-02. 69 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.04D-05 4.84D-04. 50 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 9.64D-09 1.45D-05. 11 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 7.30D-12 2.87D-07. 3 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 6.79D-15 1.08D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 409 with 72 vectors. Isotropic polarizability for W= 0.000000 110.02 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. Calling FoFJK, ICntrl= 100127 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 0.000544261 0.000649203 0.000425221 2 6 -0.000792943 0.000788209 -0.000377663 3 6 -0.000090739 -0.000045609 0.000010827 4 8 0.000052345 0.000027449 0.000047500 5 6 0.000069979 0.000102407 0.000036954 6 8 -0.000004880 0.000011914 -0.000036879 7 8 -0.000003623 -0.000013483 0.000007079 8 6 -0.000178193 -0.000243858 -0.000268676 9 6 -0.000060874 -0.000259945 0.000301814 10 6 -0.000540527 0.000098917 -0.000831474 11 6 -0.000563513 -0.000366290 -0.000110641 12 6 0.000859357 0.001046864 0.000175865 13 6 0.000213837 -0.000406631 0.000639930 14 1 -0.000038926 -0.000166915 -0.000162573 15 1 0.000303350 0.000567148 0.001553994 16 1 0.000245782 0.000227061 0.000746802 17 1 0.000019250 0.000034771 0.000127038 18 1 -0.000025906 -0.000028782 -0.000056459 19 1 -0.000154589 0.000101143 -0.000217879 20 1 -0.000110940 0.000452307 0.000886631 21 1 0.000826637 -0.000450335 0.000093058 22 1 0.000008413 -0.002844264 -0.002081990 23 1 -0.000577559 0.000718718 -0.000908480 ------------------------------------------------------------------- Cartesian Forces: Max 0.002844264 RMS 0.000616803 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001611567 RMS 0.000249780 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02326 0.00170 0.00308 0.00610 0.00956 Eigenvalues --- 0.01010 0.01214 0.01349 0.01479 0.01601 Eigenvalues --- 0.01711 0.01889 0.02008 0.02384 0.02653 Eigenvalues --- 0.02834 0.03417 0.03615 0.03716 0.04160 Eigenvalues --- 0.04285 0.04373 0.04444 0.04686 0.05118 Eigenvalues --- 0.05584 0.05887 0.06349 0.06814 0.07406 Eigenvalues --- 0.08464 0.09568 0.11559 0.11721 0.11989 Eigenvalues --- 0.13423 0.13555 0.15586 0.18034 0.22108 Eigenvalues --- 0.22954 0.24169 0.25659 0.26190 0.27203 Eigenvalues --- 0.29035 0.29535 0.32597 0.33296 0.33552 Eigenvalues --- 0.33823 0.34120 0.35040 0.35814 0.36026 Eigenvalues --- 0.36100 0.36182 0.37345 0.40193 0.41763 Eigenvalues --- 0.43709 0.90890 0.918081000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R3 R6 D3 D74 D57 1 0.54781 0.53782 -0.15588 -0.14799 -0.14168 D51 D60 D54 D7 D76 1 0.14115 -0.12951 0.12916 0.12882 -0.12447 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04725 -0.09622 0.00021 -0.02326 2 R2 0.00868 -0.00101 0.00212 0.00170 3 R3 -0.19510 0.54781 0.00149 0.00308 4 R4 0.00387 -0.00165 -0.00070 0.00610 5 R5 0.00722 -0.00390 0.00075 0.00956 6 R6 -0.15486 0.53782 -0.00018 0.01010 7 R7 -0.01254 -0.00156 0.00060 0.01214 8 R8 0.00082 0.00030 -0.00004 0.01349 9 R9 -0.00020 0.00011 -0.00006 0.01479 10 R10 0.00162 -0.00401 -0.00003 0.01601 11 R11 -0.00020 0.00010 -0.00005 0.01711 12 R12 -0.03480 0.07996 -0.00006 0.01889 13 R13 0.04812 -0.07989 0.00014 0.02008 14 R14 -0.00040 0.00046 -0.00003 0.02384 15 R15 0.04363 -0.07801 -0.00007 0.02653 16 R16 -0.00039 0.00040 -0.00045 0.02834 17 R17 0.00851 -0.00755 -0.00018 0.03417 18 R18 0.00139 -0.00005 0.00035 0.03615 19 R19 0.01617 -0.01501 -0.00005 0.03716 20 R20 0.00135 0.00037 0.00017 0.04160 21 R21 0.01109 0.01114 0.00004 0.04285 22 R22 -0.00056 0.00405 0.00000 0.04373 23 R23 -0.00063 0.00017 -0.00027 0.04444 24 R24 0.00018 -0.00002 0.00018 0.04686 25 R25 -0.00250 0.00093 0.00029 0.05118 26 R26 0.39131 0.05841 0.00005 0.05584 27 A1 -0.00960 0.01415 0.00042 0.05887 28 A2 0.01381 -0.01246 -0.00014 0.06349 29 A3 -0.03762 0.03159 -0.00027 0.06814 30 A4 0.10506 -0.05134 -0.00012 0.07406 31 A5 -0.02215 0.01742 -0.00026 0.08464 32 A6 0.03414 -0.06785 -0.00008 0.09568 33 A7 -0.00485 0.01354 0.00007 0.11559 34 A8 -0.01531 -0.01597 0.00010 0.11721 35 A9 -0.03986 0.02616 -0.00013 0.11989 36 A10 0.11113 -0.03890 0.00022 0.13423 37 A11 -0.02613 0.02270 -0.00005 0.13555 38 A12 0.05496 -0.07194 -0.00020 0.15586 39 A13 0.00289 -0.00319 -0.00009 0.18034 40 A14 -0.00166 0.00136 0.00010 0.22108 41 A15 -0.00123 0.00188 -0.00040 0.22954 42 A16 0.00749 -0.01381 0.00005 0.24169 43 A17 0.00502 -0.00268 -0.00005 0.25659 44 A18 -0.00281 -0.00141 0.00062 0.26190 45 A19 -0.00221 0.00424 -0.00009 0.27203 46 A20 -0.01228 0.02218 -0.00022 0.29035 47 A21 0.01295 -0.01747 -0.00043 0.29535 48 A22 0.00187 -0.00118 -0.00001 0.32597 49 A23 -0.01815 0.02274 -0.00005 0.33296 50 A24 0.01598 -0.01890 -0.00008 0.33552 51 A25 0.00241 -0.00088 -0.00020 0.33823 52 A26 0.05052 -0.06598 -0.00006 0.34120 53 A27 0.05963 -0.05293 0.00053 0.35040 54 A28 0.01013 -0.01818 0.00004 0.35814 55 A29 -0.03337 0.03752 0.00003 0.36026 56 A30 -0.01364 0.01563 -0.00002 0.36100 57 A31 -0.00901 0.01088 -0.00009 0.36182 58 A32 0.03362 -0.05297 0.00002 0.37345 59 A33 0.11240 -0.06247 -0.00013 0.40193 60 A34 -0.00739 -0.02112 -0.00005 0.41763 61 A35 -0.03707 0.02847 0.00020 0.43709 62 A36 -0.01313 0.01533 -0.00001 0.90890 63 A37 -0.00654 0.01222 0.00000 0.91808 64 A38 -0.01286 0.01457 0.000001000.00000 65 A39 -0.00955 0.01155 0.000001000.00000 66 A40 0.00711 -0.02070 0.000001000.00000 67 A41 0.02697 0.01071 0.000001000.00000 68 A42 -0.00542 -0.01503 0.000001000.00000 69 A43 -0.00602 -0.00235 0.000001000.00000 70 A44 -0.00103 0.02296 0.000001000.00000 71 A45 -0.00634 0.00005 0.000001000.00000 72 A46 0.00143 -0.00891 0.000001000.00000 73 A47 0.00431 0.00183 0.000001000.00000 74 A48 -0.00147 -0.01497 0.000001000.00000 75 A49 0.00327 -0.00361 0.000001000.00000 76 A50 0.02998 0.03152 0.000001000.00000 77 A51 -0.09809 0.07755 0.000001000.00000 78 D1 -0.00115 -0.01398 0.000001000.00000 79 D2 0.11529 -0.05900 0.000001000.00000 80 D3 0.15889 -0.15588 0.000001000.00000 81 D4 -0.12037 0.04278 0.000001000.00000 82 D5 -0.00393 -0.00224 0.000001000.00000 83 D6 0.03967 -0.09912 0.000001000.00000 84 D7 -0.15840 0.12882 0.000001000.00000 85 D8 -0.04197 0.08380 0.000001000.00000 86 D9 0.00163 -0.01307 0.000001000.00000 87 D10 0.00428 0.03627 0.000001000.00000 88 D11 0.00384 0.01669 0.000001000.00000 89 D12 0.05592 0.00696 0.000001000.00000 90 D13 0.05548 -0.01262 0.000001000.00000 91 D14 0.15407 -0.09958 0.000001000.00000 92 D15 0.15363 -0.11915 0.000001000.00000 93 D16 0.00119 0.00206 0.000001000.00000 94 D17 0.01042 -0.00966 0.000001000.00000 95 D18 0.00324 -0.00424 0.000001000.00000 96 D19 -0.03111 0.00894 0.000001000.00000 97 D20 -0.02188 -0.00278 0.000001000.00000 98 D21 -0.02906 0.00264 0.000001000.00000 99 D22 -0.02096 0.00337 0.000001000.00000 100 D23 -0.01173 -0.00834 0.000001000.00000 101 D24 -0.01891 -0.00292 0.000001000.00000 102 D25 -0.00248 -0.01325 0.000001000.00000 103 D26 -0.00137 -0.00770 0.000001000.00000 104 D27 -0.03034 0.01594 0.000001000.00000 105 D28 -0.02923 0.02149 0.000001000.00000 106 D29 -0.15399 0.11798 0.000001000.00000 107 D30 -0.15289 0.12353 0.000001000.00000 108 D31 0.00614 -0.01437 0.000001000.00000 109 D32 -0.00433 -0.00506 0.000001000.00000 110 D33 0.01203 -0.00847 0.000001000.00000 111 D34 0.03958 -0.02043 0.000001000.00000 112 D35 0.02912 -0.01112 0.000001000.00000 113 D36 0.04548 -0.01453 0.000001000.00000 114 D37 0.03258 -0.01552 0.000001000.00000 115 D38 0.02212 -0.00621 0.000001000.00000 116 D39 0.03847 -0.00962 0.000001000.00000 117 D40 -0.10848 0.04296 0.000001000.00000 118 D41 0.06474 -0.11249 0.000001000.00000 119 D42 0.00423 0.03892 0.000001000.00000 120 D43 0.00324 0.03395 0.000001000.00000 121 D44 -0.00453 -0.04786 0.000001000.00000 122 D45 -0.00415 -0.03051 0.000001000.00000 123 D46 -0.03741 0.01496 0.000001000.00000 124 D47 -0.03885 0.00051 0.000001000.00000 125 D48 -0.02657 0.02956 0.000001000.00000 126 D49 -0.02802 0.01512 0.000001000.00000 127 D50 0.00305 0.04010 0.000001000.00000 128 D51 -0.14329 0.14115 0.000001000.00000 129 D52 0.01054 -0.01214 0.000001000.00000 130 D53 -0.00949 0.02811 0.000001000.00000 131 D54 -0.15583 0.12916 0.000001000.00000 132 D55 -0.00201 -0.02413 0.000001000.00000 133 D56 0.04276 -0.05395 0.000001000.00000 134 D57 0.13074 -0.14168 0.000001000.00000 135 D58 0.00322 0.00425 0.000001000.00000 136 D59 0.04603 -0.04179 0.000001000.00000 137 D60 0.13400 -0.12951 0.000001000.00000 138 D61 0.00648 0.01641 0.000001000.00000 139 D62 0.02992 0.02483 0.000001000.00000 140 D63 0.02996 0.00437 0.000001000.00000 141 D64 0.02845 0.01381 0.000001000.00000 142 D65 -0.05295 0.12074 0.000001000.00000 143 D66 -0.05291 0.10028 0.000001000.00000 144 D67 -0.05441 0.10972 0.000001000.00000 145 D68 0.07331 -0.02359 0.000001000.00000 146 D69 0.07334 -0.04405 0.000001000.00000 147 D70 0.07184 -0.03461 0.000001000.00000 148 D71 0.10177 -0.05106 0.000001000.00000 149 D72 0.12067 -0.01958 0.000001000.00000 150 D73 0.11215 -0.02754 0.000001000.00000 151 D74 0.20565 -0.14799 0.000001000.00000 152 D75 0.22456 -0.11651 0.000001000.00000 153 D76 0.21603 -0.12447 0.000001000.00000 154 D77 0.05344 0.00299 0.000001000.00000 155 D78 0.07235 0.03447 0.000001000.00000 156 D79 0.06383 0.02651 0.000001000.00000 157 D80 -0.10595 0.02370 0.000001000.00000 158 D81 -0.11178 0.04292 0.000001000.00000 159 D82 -0.10617 0.03048 0.000001000.00000 160 D83 -0.10384 -0.00864 0.000001000.00000 161 D84 -0.10967 0.01058 0.000001000.00000 162 D85 -0.10405 -0.00186 0.000001000.00000 163 D86 -0.10922 -0.00310 0.000001000.00000 164 D87 -0.11505 0.01612 0.000001000.00000 165 D88 -0.10944 0.00368 0.000001000.00000 166 D89 -0.11469 -0.04326 0.000001000.00000 167 D90 -0.11934 -0.00991 0.000001000.00000 168 D91 -0.11490 -0.02350 0.000001000.00000 169 D92 0.21543 -0.06615 0.000001000.00000 RFO step: Lambda0=1.973509719D-06 Lambda=-1.87617825D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04569938 RMS(Int)= 0.00237709 Iteration 2 RMS(Cart)= 0.00250885 RMS(Int)= 0.00091816 Iteration 3 RMS(Cart)= 0.00000766 RMS(Int)= 0.00091814 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00091814 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63721 0.00030 0.00000 -0.00177 -0.00268 2.63454 R2 2.79378 0.00003 0.00000 -0.00005 -0.00010 2.79368 R3 4.31293 0.00013 0.00000 -0.00054 -0.00152 4.31141 R4 2.04455 0.00000 0.00000 -0.00003 -0.00003 2.04452 R5 2.79837 0.00003 0.00000 0.00006 0.00004 2.79841 R6 4.22271 0.00042 0.00000 0.02707 0.02788 4.25059 R7 2.04232 0.00060 0.00000 0.00175 0.00072 2.04304 R8 2.64153 0.00009 0.00000 0.00053 0.00062 2.64216 R9 2.27094 -0.00001 0.00000 0.00007 0.00007 2.27101 R10 2.64921 0.00005 0.00000 -0.00030 -0.00021 2.64900 R11 2.27086 -0.00002 0.00000 0.00001 0.00001 2.27087 R12 2.65018 -0.00001 0.00000 0.00110 0.00139 2.65157 R13 2.63684 -0.00013 0.00000 -0.00405 -0.00399 2.63284 R14 2.05361 -0.00001 0.00000 -0.00006 -0.00006 2.05355 R15 2.62955 0.00004 0.00000 -0.00165 -0.00142 2.62813 R16 2.05333 0.00000 0.00000 0.00008 0.00008 2.05341 R17 2.86514 0.00037 0.00000 -0.00223 -0.00219 2.86294 R18 2.05404 -0.00001 0.00000 0.00030 0.00030 2.05434 R19 2.87101 0.00040 0.00000 -0.00433 -0.00552 2.86549 R20 2.05572 0.00001 0.00000 -0.00020 -0.00020 2.05552 R21 2.92872 -0.00035 0.00000 0.00892 0.00946 2.93817 R22 2.07135 -0.00027 0.00000 -0.00101 -0.00058 2.07077 R23 2.07303 0.00002 0.00000 0.00101 0.00101 2.07404 R24 2.06845 0.00004 0.00000 0.00021 0.00021 2.06866 R25 2.07630 -0.00007 0.00000 -0.00057 -0.00057 2.07573 R26 4.01397 0.00161 0.00000 0.17032 0.17133 4.18530 A1 1.87574 -0.00001 0.00000 0.00117 0.00139 1.87713 A2 1.88237 -0.00013 0.00000 -0.00488 -0.00529 1.87708 A3 2.21314 -0.00001 0.00000 -0.00097 -0.00124 2.21190 A4 1.66207 0.00018 0.00000 0.00589 0.00640 1.66847 A5 2.09376 0.00004 0.00000 0.00316 0.00322 2.09698 A6 1.59155 -0.00006 0.00000 -0.00645 -0.00661 1.58494 A7 1.87489 -0.00002 0.00000 -0.00024 -0.00011 1.87478 A8 1.85056 0.00006 0.00000 0.00739 0.00735 1.85790 A9 2.21536 -0.00014 0.00000 -0.00092 -0.00249 2.21287 A10 1.77743 0.00006 0.00000 -0.01899 -0.01866 1.75877 A11 2.09071 0.00013 0.00000 -0.00161 -0.00026 2.09045 A12 1.52734 -0.00004 0.00000 0.01456 0.01449 1.54183 A13 1.87692 -0.00003 0.00000 -0.00018 -0.00031 1.87660 A14 2.27890 0.00003 0.00000 0.00048 0.00054 2.27944 A15 2.12732 0.00000 0.00000 -0.00029 -0.00022 2.12710 A16 1.90687 0.00009 0.00000 0.00032 0.00025 1.90712 A17 1.87552 -0.00002 0.00000 -0.00072 -0.00088 1.87464 A18 2.28426 0.00001 0.00000 0.00023 0.00031 2.28457 A19 2.12337 0.00002 0.00000 0.00050 0.00058 2.12395 A20 2.07240 -0.00001 0.00000 -0.00135 -0.00198 2.07042 A21 2.09233 0.00000 0.00000 -0.00118 -0.00081 2.09153 A22 2.08692 0.00001 0.00000 0.00295 0.00330 2.09022 A23 2.05805 0.00011 0.00000 0.00557 0.00501 2.06306 A24 2.09408 -0.00006 0.00000 -0.00263 -0.00228 2.09180 A25 2.10820 -0.00006 0.00000 -0.00493 -0.00474 2.10346 A26 1.72061 -0.00003 0.00000 0.00765 0.00892 1.72953 A27 1.69039 0.00008 0.00000 -0.01918 -0.02094 1.66944 A28 1.71874 -0.00012 0.00000 -0.00213 -0.00228 1.71645 A29 2.04270 0.00002 0.00000 0.01789 0.01760 2.06030 A30 2.08665 0.00001 0.00000 -0.00416 -0.00428 2.08237 A31 2.05459 0.00001 0.00000 -0.00744 -0.00686 2.04772 A32 1.72747 -0.00013 0.00000 -0.00214 -0.00136 1.72611 A33 1.59976 0.00020 0.00000 0.02087 0.01899 1.61875 A34 1.74554 -0.00008 0.00000 -0.01308 -0.01218 1.73336 A35 2.11404 -0.00012 0.00000 -0.00693 -0.00697 2.10706 A36 2.06504 0.00009 0.00000 0.00535 0.00535 2.07039 A37 2.02994 0.00004 0.00000 -0.00093 -0.00080 2.02914 A38 1.94924 0.00020 0.00000 0.01328 0.01109 1.96033 A39 1.91015 0.00009 0.00000 0.00972 0.00704 1.91719 A40 1.90500 -0.00019 0.00000 -0.01844 -0.01661 1.88839 A41 1.92820 -0.00008 0.00000 0.00793 0.01150 1.93970 A42 1.91827 0.00001 0.00000 -0.00652 -0.00686 1.91140 A43 1.85026 -0.00003 0.00000 -0.00737 -0.00785 1.84240 A44 1.95751 -0.00003 0.00000 0.00827 0.00586 1.96337 A45 1.95150 0.00006 0.00000 -0.00936 -0.00897 1.94253 A46 1.85066 -0.00004 0.00000 0.00305 0.00411 1.85477 A47 1.93892 0.00010 0.00000 0.00050 0.00181 1.94073 A48 1.90414 -0.00010 0.00000 0.00126 0.00133 1.90547 A49 1.85549 0.00000 0.00000 -0.00403 -0.00440 1.85109 A50 1.70603 0.00008 0.00000 0.03636 0.03302 1.73905 A51 1.91103 -0.00022 0.00000 -0.04891 -0.05218 1.85885 D1 0.01536 -0.00002 0.00000 -0.00066 -0.00083 0.01453 D2 1.90544 0.00007 0.00000 -0.01896 -0.01874 1.88670 D3 -2.64686 0.00001 0.00000 0.00582 0.00530 -2.64156 D4 -1.75860 -0.00017 0.00000 -0.00582 -0.00648 -1.76508 D5 0.13149 -0.00008 0.00000 -0.02412 -0.02439 0.10710 D6 1.86237 -0.00014 0.00000 0.00066 -0.00035 1.86202 D7 2.68227 0.00003 0.00000 0.00771 0.00771 2.68998 D8 -1.71082 0.00012 0.00000 -0.01058 -0.01020 -1.72103 D9 0.02006 0.00006 0.00000 0.01419 0.01384 0.03390 D10 -0.10915 0.00003 0.00000 0.00165 0.00175 -0.10740 D11 3.04156 0.00002 0.00000 0.00085 0.00094 3.04249 D12 1.82086 -0.00005 0.00000 -0.00114 -0.00123 1.81963 D13 -1.31162 -0.00005 0.00000 -0.00194 -0.00204 -1.31367 D14 -2.81463 -0.00001 0.00000 -0.00476 -0.00472 -2.81935 D15 0.33607 -0.00001 0.00000 -0.00556 -0.00553 0.33054 D16 0.87419 0.00002 0.00000 0.01593 0.01619 0.89039 D17 -1.19860 -0.00001 0.00000 0.00030 0.00111 -1.19749 D18 2.99990 -0.00001 0.00000 0.01306 0.01349 3.01339 D19 -1.05015 -0.00001 0.00000 0.01352 0.01345 -1.03669 D20 -3.12294 -0.00004 0.00000 -0.00211 -0.00163 -3.12456 D21 1.07556 -0.00004 0.00000 0.01065 0.01075 1.08632 D22 3.13454 -0.00005 0.00000 0.01064 0.01052 -3.13812 D23 1.06175 -0.00008 0.00000 -0.00499 -0.00456 1.05719 D24 -1.02293 -0.00009 0.00000 0.00778 0.00781 -1.01512 D25 0.08392 0.00000 0.00000 -0.00056 -0.00038 0.08354 D26 -3.06883 0.00003 0.00000 0.00091 0.00113 -3.06770 D27 -1.85673 -0.00008 0.00000 -0.00070 -0.00071 -1.85744 D28 1.27370 -0.00005 0.00000 0.00077 0.00081 1.27451 D29 2.78674 -0.00011 0.00000 -0.00630 -0.00673 2.78002 D30 -0.36600 -0.00008 0.00000 -0.00483 -0.00522 -0.37122 D31 -1.09729 0.00001 0.00000 0.02040 0.02060 -1.07669 D32 1.02989 -0.00010 0.00000 0.01730 0.01724 1.04713 D33 3.07344 -0.00002 0.00000 0.01919 0.01884 3.09228 D34 0.86172 0.00003 0.00000 0.01516 0.01555 0.87728 D35 2.98890 -0.00008 0.00000 0.01206 0.01220 3.00110 D36 -1.25073 0.00000 0.00000 0.01395 0.01380 -1.23694 D37 2.95492 0.00016 0.00000 0.01532 0.01696 2.97188 D38 -1.20108 0.00005 0.00000 0.01223 0.01360 -1.18748 D39 0.84247 0.00013 0.00000 0.01412 0.01520 0.85767 D40 -1.06883 -0.00031 0.00000 -0.07947 -0.08062 -1.14945 D41 2.60455 -0.00023 0.00000 -0.07264 -0.07376 2.53079 D42 -0.15481 0.00000 0.00000 0.00159 0.00149 -0.15332 D43 2.99676 -0.00003 0.00000 0.00027 0.00013 2.99689 D44 0.16421 -0.00001 0.00000 -0.00207 -0.00208 0.16213 D45 -2.98548 -0.00001 0.00000 -0.00136 -0.00136 -2.98684 D46 0.09096 -0.00017 0.00000 -0.03062 -0.03100 0.05996 D47 -2.82443 -0.00012 0.00000 -0.02031 -0.02079 -2.84522 D48 2.96442 -0.00014 0.00000 -0.02843 -0.02836 2.93606 D49 0.04903 -0.00009 0.00000 -0.01811 -0.01815 0.03088 D50 1.11152 0.00011 0.00000 0.00853 0.00791 1.11943 D51 -0.58928 -0.00001 0.00000 -0.01336 -0.01216 -0.60144 D52 2.97139 -0.00003 0.00000 -0.00649 -0.00560 2.96579 D53 -1.76278 0.00009 0.00000 0.00698 0.00591 -1.75687 D54 2.81960 -0.00003 0.00000 -0.01490 -0.01415 2.80545 D55 0.09709 -0.00006 0.00000 -0.00803 -0.00760 0.08949 D56 -1.15291 -0.00006 0.00000 0.01130 0.01160 -1.14131 D57 0.63202 0.00002 0.00000 -0.00184 -0.00291 0.62910 D58 -2.98359 0.00010 0.00000 0.01031 0.01007 -2.97352 D59 1.76057 -0.00011 0.00000 0.00122 0.00167 1.76223 D60 -2.73769 -0.00003 0.00000 -0.01191 -0.01285 -2.75054 D61 -0.07011 0.00005 0.00000 0.00023 0.00014 -0.06997 D62 0.96166 0.00042 0.00000 0.09004 0.09094 1.05260 D63 -1.22972 0.00027 0.00000 0.09026 0.09102 -1.13870 D64 3.03840 0.00026 0.00000 0.09805 0.09845 3.13684 D65 -0.84132 0.00041 0.00000 0.08748 0.08827 -0.75305 D66 -3.03270 0.00026 0.00000 0.08771 0.08835 -2.94435 D67 1.23541 0.00025 0.00000 0.09550 0.09578 1.33119 D68 2.76540 0.00033 0.00000 0.07482 0.07500 2.84040 D69 0.57402 0.00018 0.00000 0.07504 0.07508 0.64910 D70 -1.44105 0.00016 0.00000 0.08284 0.08251 -1.35854 D71 -1.44926 0.00043 0.00000 0.08332 0.08328 -1.36598 D72 0.69151 0.00052 0.00000 0.10914 0.11081 0.80232 D73 2.70926 0.00042 0.00000 0.09542 0.09606 2.80533 D74 0.32274 0.00038 0.00000 0.09273 0.09231 0.41505 D75 2.46351 0.00047 0.00000 0.11855 0.11984 2.58335 D76 -1.80192 0.00037 0.00000 0.10483 0.10509 -1.69683 D77 3.05324 0.00041 0.00000 0.08746 0.08736 3.14060 D78 -1.08917 0.00050 0.00000 0.11328 0.11489 -0.97429 D79 0.92858 0.00040 0.00000 0.09956 0.10014 1.02872 D80 0.34894 -0.00053 0.00000 -0.12062 -0.12101 0.22794 D81 2.54719 -0.00040 0.00000 -0.12626 -0.12698 2.42021 D82 -1.69606 -0.00040 0.00000 -0.13013 -0.13049 -1.82655 D83 -1.78148 -0.00072 0.00000 -0.14779 -0.14634 -1.92783 D84 0.41676 -0.00059 0.00000 -0.15343 -0.15231 0.26445 D85 2.45670 -0.00059 0.00000 -0.15730 -0.15583 2.30088 D86 2.46593 -0.00064 0.00000 -0.13958 -0.13939 2.32653 D87 -1.61902 -0.00050 0.00000 -0.14522 -0.14536 -1.76438 D88 0.42093 -0.00050 0.00000 -0.14909 -0.14888 0.27205 D89 -0.31805 -0.00045 0.00000 -0.12812 -0.12491 -0.44296 D90 1.83521 -0.00020 0.00000 -0.09947 -0.09794 1.73726 D91 -2.37045 -0.00025 0.00000 -0.10733 -0.10465 -2.47510 D92 -0.72079 0.00059 0.00000 0.15016 0.14832 -0.57247 Item Value Threshold Converged? Maximum Force 0.001612 0.000030 NO RMS Force 0.000250 0.000020 NO Maximum Displacement 0.250422 0.000120 NO RMS Displacement 0.045773 0.000080 NO Predicted change in Energy=-1.365908D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.627739 0.782650 0.061917 2 6 0 -1.695390 0.009181 0.515217 3 6 0 -2.779107 0.937765 0.910457 4 8 0 -2.366831 2.231731 0.577957 5 6 0 -1.021140 2.202242 0.186459 6 8 0 -3.848059 0.722469 1.415667 7 8 0 -0.394565 3.211222 0.003635 8 6 0 -2.992011 0.204066 -1.984960 9 6 0 -1.997159 1.091627 -2.422379 10 6 0 -0.667043 0.740151 -2.218846 11 6 0 -2.605776 -0.948928 -1.304851 12 6 0 -1.317557 -1.664468 -1.662375 13 6 0 -0.288731 -0.721218 -2.347390 14 1 0 0.418322 0.506454 0.064344 15 1 0 -1.638809 -0.972353 0.964917 16 1 0 -3.372565 -1.550706 -0.822087 17 1 0 -4.028950 0.527513 -1.952760 18 1 0 -2.263092 2.107989 -2.699914 19 1 0 0.112012 1.475455 -2.403808 20 1 0 0.724502 -0.903854 -1.975443 21 1 0 -0.261041 -0.938415 -3.423777 22 1 0 -0.890777 -2.131551 -0.767681 23 1 0 -1.562263 -2.493279 -2.338965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394136 0.000000 3 C 2.317858 1.480853 0.000000 4 O 2.321761 2.322606 1.398169 0.000000 5 C 1.478349 2.317804 2.283315 1.401793 0.000000 6 O 3.493813 2.439995 1.201769 2.274569 3.419379 7 O 2.440435 3.493841 3.417159 2.275759 1.201690 8 C 3.180290 2.823134 2.994508 3.327284 3.548535 9 C 2.853508 3.145191 3.426794 3.230868 2.998685 10 C 2.281498 3.011133 3.780530 3.596693 2.837004 11 C 2.962946 2.249315 2.915003 3.703869 3.829484 12 C 3.072039 2.772321 3.940458 4.615239 4.296219 13 C 2.860298 3.272108 4.423546 4.647156 3.937439 14 H 1.081912 2.217734 3.335489 3.316241 2.227703 15 H 2.217591 1.081129 2.225263 3.308460 3.326495 16 H 3.709459 2.652271 3.089723 4.156736 4.542134 17 H 3.961345 3.435852 3.150940 3.474410 4.053134 18 H 3.472551 3.881282 3.830206 3.281846 3.143641 19 H 2.665898 3.733279 4.430806 3.950638 2.919202 20 H 2.970469 3.590668 4.898495 5.089998 4.167604 21 H 3.904689 4.297787 5.352223 5.522504 4.845130 22 H 3.041380 2.622205 3.975253 4.798719 4.439498 23 H 4.167647 3.798208 4.879705 5.610836 5.358964 6 7 8 9 10 6 O 0.000000 7 O 4.484902 0.000000 8 C 3.544830 4.443447 0.000000 9 C 4.276998 3.598129 1.403150 0.000000 10 C 4.829997 3.334645 2.397409 1.390745 0.000000 11 C 3.426084 4.889625 1.393241 2.404818 2.728930 12 C 4.644917 5.234487 2.529679 2.938627 2.552454 13 C 5.377141 4.582859 2.880144 2.492139 1.515005 14 H 4.480485 2.824931 3.990169 3.515788 2.538816 15 H 2.820707 4.469285 3.452085 3.982739 3.743441 16 H 3.225052 5.676817 2.139233 3.381509 3.810356 17 H 3.378909 4.923264 1.086691 2.160310 3.379118 18 H 4.622747 3.466654 2.160418 1.086617 2.156335 19 H 5.553157 3.010863 3.380359 2.143892 1.087111 20 H 5.920547 4.701373 3.878150 3.404283 2.167578 21 H 6.248636 5.383723 3.291452 2.852714 2.105773 22 H 4.653811 5.420920 3.369281 3.788269 3.225307 23 H 5.446390 6.276354 3.073299 3.612152 3.357218 11 12 13 14 15 11 C 0.000000 12 C 1.516354 0.000000 13 C 2.550968 1.554815 0.000000 14 H 3.624637 3.272268 2.797063 0.000000 15 H 2.467270 2.735853 3.585688 2.688808 0.000000 16 H 1.087733 2.223080 3.539016 4.403236 2.556127 17 H 2.150602 3.498679 3.962865 4.883377 4.058967 18 H 3.377628 4.025165 3.467966 4.170853 4.827963 19 H 3.804170 3.528811 2.233640 2.669188 4.517239 20 H 3.397422 2.201489 1.094688 2.498689 3.773016 21 H 3.160338 2.178512 1.098431 3.836166 4.600003 22 H 2.151364 1.095803 2.201585 3.060241 2.214766 23 H 2.131510 1.097535 2.182237 4.324004 3.637954 16 17 18 19 20 16 H 0.000000 17 H 2.455250 0.000000 18 H 4.259485 2.484834 0.000000 19 H 4.878706 4.271956 2.475661 0.000000 20 H 4.305184 4.964336 4.303694 2.493943 0.000000 21 H 4.101862 4.302322 3.716553 2.646936 1.752188 22 H 2.549434 4.280556 4.857002 4.085705 2.361155 23 H 2.542943 3.919041 4.668309 4.307928 2.808508 21 22 23 21 H 0.000000 22 H 2.979091 0.000000 23 H 2.299477 1.746618 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 -0.361309 -0.685135 -1.055710 2 6 0 -0.400062 0.708444 -1.048423 3 6 0 -1.535784 1.115809 -0.189870 4 8 0 -2.072175 -0.044263 0.377047 5 6 0 -1.481877 -1.166667 -0.220264 6 8 0 -1.984014 2.204868 0.049477 7 8 0 -1.888563 -2.278562 -0.014456 8 6 0 0.972008 0.805661 1.416949 9 6 0 0.907595 -0.593635 1.498506 10 6 0 1.284904 -1.335065 0.384014 11 6 0 1.339474 1.387474 0.205511 12 6 0 2.350542 0.714250 -0.702146 13 6 0 2.432913 -0.819282 -0.459362 14 1 0 0.047688 -1.317023 -1.832866 15 1 0 -0.054018 1.369860 -1.830487 16 1 0 1.230394 2.463533 0.089916 17 1 0 0.508789 1.414118 2.189028 18 1 0 0.370217 -1.063507 2.317763 19 1 0 1.095250 -2.405381 0.367737 20 1 0 2.508915 -1.366133 -1.404624 21 1 0 3.351293 -1.047448 0.098374 22 1 0 2.116422 0.936515 -1.749318 23 1 0 3.332643 1.167999 -0.517290 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2252810 0.8476522 0.6474078 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.6753449995 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.41D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.001303 0.000174 0.005566 Ang= -0.66 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.682626201 A.U. after 12 cycles NFock= 12 Conv=0.72D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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. 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=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.76D+02 8.38D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.25D+01 6.81D-01. 69 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 6.37D-01 1.32D-01. 69 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.40D-03 1.47D-02. 69 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.13D-05 5.42D-04. 51 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.03D-08 1.55D-05. 12 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 7.83D-12 3.03D-07. 3 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 7.27D-15 9.29D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 411 with 72 vectors. Isotropic polarizability for W= 0.000000 110.17 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. Calling FoFJK, ICntrl= 100127 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 0.000298059 0.000504116 0.000068875 2 6 -0.000312096 0.000278474 0.000037449 3 6 -0.000074045 -0.000066985 0.000002168 4 8 0.000019321 0.000019221 -0.000011981 5 6 -0.000074768 0.000027108 -0.000007228 6 8 0.000022536 0.000024372 -0.000013585 7 8 -0.000011238 -0.000028421 0.000007075 8 6 0.000057887 -0.000029414 -0.000068794 9 6 -0.000032087 -0.000034367 0.000308858 10 6 -0.000163797 0.000050536 -0.000566450 11 6 -0.000548278 -0.000112248 0.000145694 12 6 0.000531493 -0.000152886 -0.000140479 13 6 -0.000078823 -0.000246068 0.000360288 14 1 -0.000041454 0.000061595 -0.000034995 15 1 0.000195586 0.000077568 0.000507729 16 1 0.000049376 0.000170201 0.000332729 17 1 0.000012798 0.000015103 0.000047870 18 1 -0.000010367 -0.000005898 -0.000020444 19 1 -0.000024244 -0.000023773 -0.000238074 20 1 -0.000177288 0.000171482 0.000577026 21 1 0.000486848 -0.000312717 0.000114125 22 1 0.000241438 -0.000887584 -0.000889789 23 1 -0.000366856 0.000500586 -0.000518067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000889789 RMS 0.000279803 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000706245 RMS 0.000133341 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02244 0.00147 0.00279 0.00605 0.00947 Eigenvalues --- 0.01011 0.01200 0.01359 0.01485 0.01623 Eigenvalues --- 0.01725 0.01890 0.02012 0.02429 0.02637 Eigenvalues --- 0.02808 0.03408 0.03566 0.03794 0.04128 Eigenvalues --- 0.04260 0.04354 0.04403 0.04669 0.05150 Eigenvalues --- 0.05653 0.05791 0.06265 0.06967 0.07395 Eigenvalues --- 0.08554 0.09504 0.11535 0.11703 0.11970 Eigenvalues --- 0.13460 0.13530 0.15744 0.17981 0.22176 Eigenvalues --- 0.22998 0.24172 0.25666 0.26248 0.27259 Eigenvalues --- 0.29072 0.29896 0.32619 0.33138 0.33569 Eigenvalues --- 0.33846 0.34077 0.35326 0.35847 0.36009 Eigenvalues --- 0.36091 0.36180 0.37336 0.40527 0.41970 Eigenvalues --- 0.43827 0.90874 0.917821000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R3 R6 D3 D74 D51 1 0.55028 0.53499 -0.15493 -0.14537 0.14190 D57 D7 D54 D60 D76 1 -0.14178 0.13154 0.13009 -0.12984 -0.12546 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05052 -0.09413 0.00014 -0.02244 2 R2 0.01079 -0.00108 0.00118 0.00147 3 R3 -0.23638 0.55028 0.00059 0.00279 4 R4 0.00462 -0.00164 0.00018 0.00605 5 R5 0.00948 -0.00303 0.00015 0.00947 6 R6 -0.19326 0.53499 -0.00001 0.01011 7 R7 -0.01112 -0.00142 0.00018 0.01200 8 R8 0.00153 -0.00044 0.00007 0.01359 9 R9 -0.00057 0.00000 -0.00001 0.01485 10 R10 0.00176 -0.00335 -0.00013 0.01623 11 R11 -0.00056 0.00001 0.00005 0.01725 12 R12 -0.03572 0.07907 -0.00010 0.01890 13 R13 0.05186 -0.07817 -0.00006 0.02012 14 R14 -0.00038 0.00041 0.00007 0.02429 15 R15 0.04921 -0.07695 0.00001 0.02637 16 R16 -0.00037 0.00037 -0.00022 0.02808 17 R17 0.01190 -0.00763 0.00002 0.03408 18 R18 0.00170 0.00004 -0.00028 0.03566 19 R19 0.01548 -0.01294 -0.00006 0.03794 20 R20 0.00162 0.00036 -0.00012 0.04128 21 R21 0.01084 0.01061 0.00005 0.04260 22 R22 0.00032 0.00322 -0.00006 0.04354 23 R23 -0.00087 0.00025 -0.00012 0.04403 24 R24 0.00034 0.00029 0.00005 0.04669 25 R25 -0.00251 0.00072 0.00008 0.05150 26 R26 0.35380 0.06285 0.00001 0.05653 27 A1 -0.00929 0.01385 -0.00025 0.05791 28 A2 0.01442 -0.01402 -0.00022 0.06265 29 A3 -0.04067 0.03134 -0.00014 0.06967 30 A4 0.10383 -0.05352 -0.00022 0.07395 31 A5 -0.02242 0.01779 -0.00022 0.08554 32 A6 0.04243 -0.06615 -0.00013 0.09504 33 A7 -0.00574 0.01324 -0.00008 0.11535 34 A8 -0.01035 -0.01476 0.00007 0.11703 35 A9 -0.04551 0.02725 -0.00012 0.11970 36 A10 0.10491 -0.04143 0.00015 0.13460 37 A11 -0.02434 0.02277 -0.00002 0.13530 38 A12 0.06356 -0.07099 -0.00005 0.15744 39 A13 0.00339 -0.00312 -0.00014 0.17981 40 A14 -0.00260 0.00079 0.00003 0.22176 41 A15 -0.00077 0.00239 0.00043 0.22998 42 A16 0.00903 -0.01330 0.00003 0.24172 43 A17 0.00504 -0.00258 -0.00003 0.25666 44 A18 -0.00370 -0.00113 0.00047 0.26248 45 A19 -0.00133 0.00385 -0.00010 0.27259 46 A20 -0.01409 0.02240 -0.00006 0.29072 47 A21 0.01569 -0.01747 -0.00019 0.29896 48 A22 0.00379 -0.00148 0.00000 0.32619 49 A23 -0.01782 0.02256 0.00001 0.33138 50 A24 0.01747 -0.01851 -0.00005 0.33569 51 A25 0.00308 -0.00100 -0.00009 0.33846 52 A26 0.05125 -0.06296 -0.00005 0.34077 53 A27 0.05667 -0.05591 0.00033 0.35326 54 A28 0.01776 -0.01826 0.00004 0.35847 55 A29 -0.03390 0.03683 0.00005 0.36009 56 A30 -0.01492 0.01523 -0.00001 0.36091 57 A31 -0.00804 0.01008 -0.00007 0.36180 58 A32 0.03639 -0.05285 -0.00004 0.37336 59 A33 0.10356 -0.06230 -0.00005 0.40527 60 A34 0.00478 -0.02245 -0.00001 0.41970 61 A35 -0.04020 0.03138 0.00017 0.43827 62 A36 -0.01350 0.01462 -0.00001 0.90874 63 A37 -0.00627 0.01122 -0.00003 0.91782 64 A38 -0.01633 0.01685 0.000001000.00000 65 A39 -0.01372 0.00884 0.000001000.00000 66 A40 0.01077 -0.01954 0.000001000.00000 67 A41 0.02995 0.00772 0.000001000.00000 68 A42 -0.00542 -0.01383 0.000001000.00000 69 A43 -0.00492 -0.00224 0.000001000.00000 70 A44 -0.00439 0.02209 0.000001000.00000 71 A45 -0.00766 0.00189 0.000001000.00000 72 A46 0.00493 -0.01095 0.000001000.00000 73 A47 0.00560 0.00228 0.000001000.00000 74 A48 -0.00144 -0.01371 0.000001000.00000 75 A49 0.00350 -0.00436 0.000001000.00000 76 A50 0.00939 0.03505 0.000001000.00000 77 A51 -0.09911 0.07373 0.000001000.00000 78 D1 -0.00149 -0.01350 0.000001000.00000 79 D2 0.10977 -0.06090 0.000001000.00000 80 D3 0.16546 -0.15493 0.000001000.00000 81 D4 -0.11969 0.04646 0.000001000.00000 82 D5 -0.00843 -0.00094 0.000001000.00000 83 D6 0.04726 -0.09497 0.000001000.00000 84 D7 -0.16814 0.13154 0.000001000.00000 85 D8 -0.05689 0.08414 0.000001000.00000 86 D9 -0.00119 -0.00989 0.000001000.00000 87 D10 0.00950 0.03650 0.000001000.00000 88 D11 0.00861 0.01701 0.000001000.00000 89 D12 0.06172 0.00453 0.000001000.00000 90 D13 0.06083 -0.01496 0.000001000.00000 91 D14 0.16920 -0.10157 0.000001000.00000 92 D15 0.16832 -0.12106 0.000001000.00000 93 D16 0.00437 0.00187 0.000001000.00000 94 D17 0.01527 -0.00985 0.000001000.00000 95 D18 0.00756 -0.00431 0.000001000.00000 96 D19 -0.02770 0.01015 0.000001000.00000 97 D20 -0.01680 -0.00157 0.000001000.00000 98 D21 -0.02451 0.00397 0.000001000.00000 99 D22 -0.01795 0.00424 0.000001000.00000 100 D23 -0.00705 -0.00747 0.000001000.00000 101 D24 -0.01477 -0.00193 0.000001000.00000 102 D25 -0.00714 -0.01425 0.000001000.00000 103 D26 -0.00561 -0.00750 0.000001000.00000 104 D27 -0.03696 0.01465 0.000001000.00000 105 D28 -0.03544 0.02139 0.000001000.00000 106 D29 -0.16768 0.11714 0.000001000.00000 107 D30 -0.16615 0.12388 0.000001000.00000 108 D31 0.01177 -0.01410 0.000001000.00000 109 D32 -0.00168 -0.00337 0.000001000.00000 110 D33 0.01421 -0.00803 0.000001000.00000 111 D34 0.04360 -0.02080 0.000001000.00000 112 D35 0.03014 -0.01007 0.000001000.00000 113 D36 0.04603 -0.01473 0.000001000.00000 114 D37 0.03966 -0.01514 0.000001000.00000 115 D38 0.02621 -0.00441 0.000001000.00000 116 D39 0.04210 -0.00906 0.000001000.00000 117 D40 -0.11673 0.04647 0.000001000.00000 118 D41 0.06512 -0.10841 0.000001000.00000 119 D42 0.01212 0.04002 0.000001000.00000 120 D43 0.01077 0.03400 0.000001000.00000 121 D44 -0.01270 -0.04858 0.000001000.00000 122 D45 -0.01193 -0.03130 0.000001000.00000 123 D46 -0.03468 0.01017 0.000001000.00000 124 D47 -0.04779 -0.00410 0.000001000.00000 125 D48 -0.01159 0.02448 0.000001000.00000 126 D49 -0.02470 0.01021 0.000001000.00000 127 D50 -0.00458 0.04256 0.000001000.00000 128 D51 -0.14053 0.14190 0.000001000.00000 129 D52 0.01904 -0.01166 0.000001000.00000 130 D53 -0.02951 0.03075 0.000001000.00000 131 D54 -0.16546 0.13009 0.000001000.00000 132 D55 -0.00589 -0.02347 0.000001000.00000 133 D56 0.04357 -0.05037 0.000001000.00000 134 D57 0.12991 -0.14178 0.000001000.00000 135 D58 -0.00482 0.00583 0.000001000.00000 136 D59 0.05876 -0.03843 0.000001000.00000 137 D60 0.14511 -0.12984 0.000001000.00000 138 D61 0.01038 0.01777 0.000001000.00000 139 D62 0.02890 0.02775 0.000001000.00000 140 D63 0.03088 0.00611 0.000001000.00000 141 D64 0.02780 0.01653 0.000001000.00000 142 D65 -0.05496 0.12404 0.000001000.00000 143 D66 -0.05298 0.10240 0.000001000.00000 144 D67 -0.05606 0.11283 0.000001000.00000 145 D68 0.07874 -0.02181 0.000001000.00000 146 D69 0.08072 -0.04345 0.000001000.00000 147 D70 0.07764 -0.03302 0.000001000.00000 148 D71 0.10045 -0.05021 0.000001000.00000 149 D72 0.11741 -0.02158 0.000001000.00000 150 D73 0.11023 -0.03030 0.000001000.00000 151 D74 0.20019 -0.14537 0.000001000.00000 152 D75 0.21715 -0.11674 0.000001000.00000 153 D76 0.20997 -0.12546 0.000001000.00000 154 D77 0.04279 0.00538 0.000001000.00000 155 D78 0.05975 0.03400 0.000001000.00000 156 D79 0.05257 0.02528 0.000001000.00000 157 D80 -0.10003 0.01757 0.000001000.00000 158 D81 -0.10921 0.03896 0.000001000.00000 159 D82 -0.10254 0.02662 0.000001000.00000 160 D83 -0.09250 -0.01216 0.000001000.00000 161 D84 -0.10168 0.00923 0.000001000.00000 162 D85 -0.09501 -0.00311 0.000001000.00000 163 D86 -0.10074 -0.00556 0.000001000.00000 164 D87 -0.10992 0.01583 0.000001000.00000 165 D88 -0.10325 0.00348 0.000001000.00000 166 D89 -0.08975 -0.04824 0.000001000.00000 167 D90 -0.09941 -0.01470 0.000001000.00000 168 D91 -0.09297 -0.02848 0.000001000.00000 169 D92 0.20490 -0.06056 0.000001000.00000 RFO step: Lambda0=8.871658318D-07 Lambda=-7.51958612D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04213742 RMS(Int)= 0.00153117 Iteration 2 RMS(Cart)= 0.00176159 RMS(Int)= 0.00050884 Iteration 3 RMS(Cart)= 0.00000245 RMS(Int)= 0.00050883 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050883 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63454 0.00023 0.00000 -0.00038 -0.00091 2.63362 R2 2.79368 -0.00001 0.00000 0.00040 0.00036 2.79404 R3 4.31141 0.00007 0.00000 -0.00300 -0.00341 4.30800 R4 2.04452 -0.00006 0.00000 -0.00035 -0.00035 2.04417 R5 2.79841 0.00000 0.00000 -0.00065 -0.00068 2.79773 R6 4.25059 0.00011 0.00000 0.01336 0.01348 4.26407 R7 2.04304 0.00033 0.00000 0.00099 0.00060 2.04364 R8 2.64216 0.00005 0.00000 0.00091 0.00098 2.64314 R9 2.27101 -0.00002 0.00000 -0.00001 -0.00001 2.27101 R10 2.64900 0.00002 0.00000 -0.00085 -0.00077 2.64823 R11 2.27087 -0.00004 0.00000 0.00001 0.00001 2.27088 R12 2.65157 0.00001 0.00000 0.00019 0.00045 2.65202 R13 2.63284 -0.00003 0.00000 -0.00233 -0.00227 2.63058 R14 2.05355 -0.00001 0.00000 -0.00002 -0.00002 2.05353 R15 2.62813 0.00002 0.00000 -0.00059 -0.00040 2.62772 R16 2.05341 0.00001 0.00000 0.00010 0.00010 2.05350 R17 2.86294 0.00026 0.00000 -0.00109 -0.00102 2.86193 R18 2.05434 0.00001 0.00000 0.00041 0.00041 2.05475 R19 2.86549 0.00043 0.00000 -0.00075 -0.00142 2.86407 R20 2.05552 0.00001 0.00000 -0.00015 -0.00015 2.05537 R21 2.93817 -0.00032 0.00000 0.00553 0.00573 2.94390 R22 2.07077 -0.00007 0.00000 -0.00062 -0.00035 2.07042 R23 2.07404 0.00003 0.00000 0.00034 0.00034 2.07438 R24 2.06866 0.00000 0.00000 0.00037 0.00037 2.06903 R25 2.07573 -0.00004 0.00000 -0.00035 -0.00035 2.07538 R26 4.18530 0.00071 0.00000 0.10800 0.10856 4.29386 A1 1.87713 -0.00002 0.00000 -0.00014 0.00000 1.87714 A2 1.87708 -0.00008 0.00000 -0.00296 -0.00355 1.87353 A3 2.21190 -0.00001 0.00000 0.00004 -0.00010 2.21180 A4 1.66847 0.00012 0.00000 0.01410 0.01460 1.68307 A5 2.09698 0.00003 0.00000 -0.00012 -0.00007 2.09692 A6 1.58494 -0.00004 0.00000 -0.00852 -0.00852 1.57642 A7 1.87478 -0.00002 0.00000 0.00043 0.00053 1.87531 A8 1.85790 0.00007 0.00000 0.00683 0.00657 1.86447 A9 2.21287 -0.00009 0.00000 -0.00080 -0.00159 2.21128 A10 1.75877 -0.00004 0.00000 -0.02161 -0.02129 1.73748 A11 2.09045 0.00011 0.00000 0.00110 0.00182 2.09226 A12 1.54183 -0.00002 0.00000 0.01063 0.01058 1.55241 A13 1.87660 -0.00001 0.00000 -0.00055 -0.00067 1.87594 A14 2.27944 0.00002 0.00000 0.00088 0.00093 2.28037 A15 2.12710 -0.00001 0.00000 -0.00032 -0.00026 2.12684 A16 1.90712 0.00005 0.00000 0.00010 0.00009 1.90721 A17 1.87464 0.00000 0.00000 0.00007 -0.00006 1.87458 A18 2.28457 -0.00001 0.00000 -0.00060 -0.00054 2.28403 A19 2.12395 0.00001 0.00000 0.00054 0.00060 2.12455 A20 2.07042 0.00001 0.00000 -0.00061 -0.00111 2.06931 A21 2.09153 -0.00001 0.00000 -0.00094 -0.00067 2.09086 A22 2.09022 0.00001 0.00000 0.00242 0.00268 2.09290 A23 2.06306 0.00007 0.00000 0.00353 0.00313 2.06619 A24 2.09180 -0.00002 0.00000 -0.00102 -0.00080 2.09101 A25 2.10346 -0.00005 0.00000 -0.00392 -0.00376 2.09970 A26 1.72953 -0.00009 0.00000 -0.00008 0.00063 1.73017 A27 1.66944 0.00004 0.00000 -0.01374 -0.01475 1.65469 A28 1.71645 -0.00002 0.00000 0.00249 0.00249 1.71894 A29 2.06030 0.00002 0.00000 0.01495 0.01463 2.07493 A30 2.08237 -0.00001 0.00000 -0.00311 -0.00315 2.07922 A31 2.04772 0.00002 0.00000 -0.00678 -0.00635 2.04137 A32 1.72611 -0.00010 0.00000 0.00106 0.00160 1.72771 A33 1.61875 0.00008 0.00000 0.01428 0.01312 1.63187 A34 1.73336 -0.00002 0.00000 -0.00784 -0.00740 1.72596 A35 2.10706 -0.00011 0.00000 -0.00749 -0.00767 2.09939 A36 2.07039 0.00007 0.00000 0.00278 0.00283 2.07322 A37 2.02914 0.00006 0.00000 0.00150 0.00168 2.03082 A38 1.96033 0.00010 0.00000 0.00699 0.00552 1.96585 A39 1.91719 0.00004 0.00000 0.00580 0.00480 1.92199 A40 1.88839 -0.00008 0.00000 -0.01200 -0.01107 1.87732 A41 1.93970 -0.00015 0.00000 -0.00127 0.00052 1.94022 A42 1.91140 -0.00002 0.00000 -0.00211 -0.00212 1.90928 A43 1.84240 0.00012 0.00000 0.00186 0.00164 1.84405 A44 1.96337 0.00003 0.00000 0.00497 0.00309 1.96646 A45 1.94253 0.00006 0.00000 -0.00765 -0.00727 1.93526 A46 1.85477 0.00002 0.00000 0.00540 0.00616 1.86093 A47 1.94073 -0.00003 0.00000 -0.00150 -0.00066 1.94007 A48 1.90547 -0.00011 0.00000 0.00269 0.00291 1.90838 A49 1.85109 0.00002 0.00000 -0.00388 -0.00416 1.84693 A50 1.73905 0.00004 0.00000 0.03199 0.02973 1.76878 A51 1.85885 -0.00011 0.00000 -0.04030 -0.04205 1.81680 D1 0.01453 0.00000 0.00000 -0.00495 -0.00504 0.00949 D2 1.88670 -0.00003 0.00000 -0.02620 -0.02602 1.86069 D3 -2.64156 -0.00004 0.00000 -0.00691 -0.00732 -2.64887 D4 -1.76508 -0.00010 0.00000 -0.01952 -0.01999 -1.78507 D5 0.10710 -0.00013 0.00000 -0.04077 -0.04096 0.06613 D6 1.86202 -0.00014 0.00000 -0.02148 -0.02226 1.83976 D7 2.68998 0.00002 0.00000 -0.00548 -0.00542 2.68456 D8 -1.72103 0.00000 0.00000 -0.02673 -0.02640 -1.74743 D9 0.03390 -0.00001 0.00000 -0.00743 -0.00770 0.02620 D10 -0.10740 0.00000 0.00000 0.00353 0.00363 -0.10377 D11 3.04249 0.00000 0.00000 0.00272 0.00284 3.04533 D12 1.81963 -0.00004 0.00000 0.00559 0.00532 1.82495 D13 -1.31367 -0.00004 0.00000 0.00478 0.00453 -1.30914 D14 -2.81935 -0.00001 0.00000 0.00396 0.00399 -2.81536 D15 0.33054 0.00000 0.00000 0.00315 0.00320 0.33374 D16 0.89039 0.00011 0.00000 0.03402 0.03413 0.92452 D17 -1.19749 0.00010 0.00000 0.02190 0.02241 -1.17507 D18 3.01339 0.00007 0.00000 0.03144 0.03170 3.04509 D19 -1.03669 0.00010 0.00000 0.02955 0.02947 -1.00722 D20 -3.12456 0.00009 0.00000 0.01743 0.01775 -3.10681 D21 1.08632 0.00006 0.00000 0.02697 0.02704 1.11335 D22 -3.13812 0.00006 0.00000 0.02967 0.02956 -3.10856 D23 1.05719 0.00005 0.00000 0.01754 0.01784 1.07503 D24 -1.01512 0.00002 0.00000 0.02708 0.02713 -0.98799 D25 0.08354 0.00000 0.00000 0.00463 0.00469 0.08822 D26 -3.06770 0.00002 0.00000 0.00492 0.00497 -3.06273 D27 -1.85744 -0.00005 0.00000 0.00586 0.00598 -1.85146 D28 1.27451 -0.00003 0.00000 0.00615 0.00626 1.28077 D29 2.78002 -0.00003 0.00000 0.00582 0.00568 2.78570 D30 -0.37122 -0.00001 0.00000 0.00610 0.00596 -0.36525 D31 -1.07669 0.00009 0.00000 0.03556 0.03568 -1.04101 D32 1.04713 -0.00002 0.00000 0.03110 0.03094 1.07807 D33 3.09228 0.00006 0.00000 0.03454 0.03433 3.12661 D34 0.87728 0.00008 0.00000 0.02971 0.02993 0.90721 D35 3.00110 -0.00003 0.00000 0.02525 0.02519 3.02630 D36 -1.23694 0.00004 0.00000 0.02869 0.02858 -1.20835 D37 2.97188 0.00018 0.00000 0.03134 0.03221 3.00409 D38 -1.18748 0.00007 0.00000 0.02688 0.02747 -1.16001 D39 0.85767 0.00014 0.00000 0.03032 0.03085 0.88852 D40 -1.14945 -0.00010 0.00000 -0.06582 -0.06623 -1.21568 D41 2.53079 -0.00010 0.00000 -0.06774 -0.06829 2.46250 D42 -0.15332 0.00000 0.00000 -0.00243 -0.00241 -0.15574 D43 2.99689 -0.00002 0.00000 -0.00269 -0.00267 2.99422 D44 0.16213 0.00000 0.00000 -0.00057 -0.00065 0.16148 D45 -2.98684 0.00000 0.00000 0.00014 0.00005 -2.98679 D46 0.05996 -0.00009 0.00000 -0.02578 -0.02594 0.03402 D47 -2.84522 -0.00008 0.00000 -0.01862 -0.01882 -2.86404 D48 2.93606 -0.00004 0.00000 -0.02178 -0.02177 2.91429 D49 0.03088 -0.00004 0.00000 -0.01463 -0.01465 0.01623 D50 1.11943 0.00007 0.00000 0.00686 0.00640 1.12583 D51 -0.60144 0.00006 0.00000 -0.00893 -0.00824 -0.60967 D52 2.96579 0.00000 0.00000 -0.00088 -0.00048 2.96531 D53 -1.75687 0.00003 0.00000 0.00339 0.00274 -1.75413 D54 2.80545 0.00002 0.00000 -0.01239 -0.01190 2.79355 D55 0.08949 -0.00004 0.00000 -0.00435 -0.00413 0.08535 D56 -1.14131 -0.00005 0.00000 0.00647 0.00678 -1.13453 D57 0.62910 -0.00006 0.00000 -0.00553 -0.00616 0.62295 D58 -2.97352 0.00003 0.00000 0.00454 0.00442 -2.96910 D59 1.76223 -0.00006 0.00000 -0.00032 0.00004 1.76228 D60 -2.75054 -0.00006 0.00000 -0.01232 -0.01289 -2.76342 D61 -0.06997 0.00003 0.00000 -0.00225 -0.00231 -0.07228 D62 1.05260 0.00021 0.00000 0.07313 0.07347 1.12607 D63 -1.13870 0.00018 0.00000 0.07731 0.07769 -1.06101 D64 3.13684 0.00011 0.00000 0.08270 0.08281 -3.06353 D65 -0.75305 0.00028 0.00000 0.07764 0.07802 -0.67503 D66 -2.94435 0.00025 0.00000 0.08182 0.08224 -2.86211 D67 1.33119 0.00019 0.00000 0.08722 0.08736 1.41855 D68 2.84040 0.00021 0.00000 0.06696 0.06698 2.90738 D69 0.64910 0.00018 0.00000 0.07113 0.07119 0.72030 D70 -1.35854 0.00011 0.00000 0.07653 0.07632 -1.28222 D71 -1.36598 0.00025 0.00000 0.06912 0.06908 -1.29690 D72 0.80232 0.00015 0.00000 0.07677 0.07737 0.87969 D73 2.80533 0.00026 0.00000 0.07546 0.07575 2.88108 D74 0.41505 0.00016 0.00000 0.07787 0.07761 0.49266 D75 2.58335 0.00006 0.00000 0.08553 0.08591 2.66925 D76 -1.69683 0.00018 0.00000 0.08422 0.08429 -1.61254 D77 3.14060 0.00022 0.00000 0.07037 0.07037 -3.07221 D78 -0.97429 0.00012 0.00000 0.07803 0.07867 -0.89562 D79 1.02872 0.00024 0.00000 0.07672 0.07705 1.10577 D80 0.22794 -0.00031 0.00000 -0.10447 -0.10457 0.12337 D81 2.42021 -0.00023 0.00000 -0.11199 -0.11238 2.30783 D82 -1.82655 -0.00029 0.00000 -0.11596 -0.11607 -1.94262 D83 -1.92783 -0.00031 0.00000 -0.11624 -0.11537 -2.04320 D84 0.26445 -0.00024 0.00000 -0.12376 -0.12318 0.14127 D85 2.30088 -0.00029 0.00000 -0.12774 -0.12687 2.17400 D86 2.32653 -0.00036 0.00000 -0.11650 -0.11640 2.21014 D87 -1.76438 -0.00028 0.00000 -0.12401 -0.12421 -1.88858 D88 0.27205 -0.00034 0.00000 -0.12799 -0.12790 0.14415 D89 -0.44296 -0.00005 0.00000 -0.08575 -0.08415 -0.52711 D90 1.73726 -0.00001 0.00000 -0.07348 -0.07315 1.66412 D91 -2.47510 -0.00004 0.00000 -0.07556 -0.07443 -2.54953 D92 -0.57247 0.00016 0.00000 0.11357 0.11269 -0.45978 Item Value Threshold Converged? Maximum Force 0.000706 0.000030 NO RMS Force 0.000133 0.000020 NO Maximum Displacement 0.219576 0.000120 NO RMS Displacement 0.042170 0.000080 NO Predicted change in Energy=-4.933035D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.619898 0.809595 0.050321 2 6 0 -1.664272 0.012285 0.514915 3 6 0 -2.763824 0.915196 0.924308 4 8 0 -2.386776 2.218137 0.582970 5 6 0 -1.046107 2.219877 0.174949 6 8 0 -3.819893 0.676489 1.445821 7 8 0 -0.445760 3.242719 -0.018578 8 6 0 -2.995522 0.216192 -1.974518 9 6 0 -1.993506 1.084449 -2.434506 10 6 0 -0.665079 0.729465 -2.227517 11 6 0 -2.615688 -0.938803 -1.296661 12 6 0 -1.350494 -1.674777 -1.689956 13 6 0 -0.276879 -0.732032 -2.310813 14 1 0 0.432286 0.558592 0.044371 15 1 0 -1.578974 -0.969312 0.960698 16 1 0 -3.380662 -1.527373 -0.795270 17 1 0 -4.026321 0.557135 -1.928893 18 1 0 -2.250665 2.098464 -2.728594 19 1 0 0.115403 1.459137 -2.429289 20 1 0 0.706116 -0.901081 -1.859248 21 1 0 -0.160574 -0.965917 -3.377543 22 1 0 -0.948142 -2.219523 -0.828709 23 1 0 -1.628538 -2.443173 -2.422924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393652 0.000000 3 C 2.317633 1.480495 0.000000 4 O 2.321543 2.322160 1.398690 0.000000 5 C 1.478541 2.317578 2.283481 1.401384 0.000000 6 O 3.493580 2.440176 1.201765 2.274866 3.419218 7 O 2.440320 3.493578 3.417575 2.275779 1.201696 8 C 3.177371 2.830385 2.990900 3.304406 3.526355 9 C 2.852491 3.155473 3.450169 3.247318 2.999336 10 C 2.279695 3.005605 3.791204 3.616520 2.852780 11 C 2.975640 2.256450 2.896888 3.681262 3.821843 12 C 3.120006 2.793938 3.942060 4.625457 4.328840 13 C 2.840639 3.234749 4.400484 4.639951 3.935034 14 H 1.081726 2.217074 3.334153 3.315312 2.227682 15 H 2.216556 1.081449 2.226334 3.309842 3.327503 16 H 3.714601 2.652004 3.050177 4.112931 4.520327 17 H 3.947751 3.442141 3.140519 3.428774 4.009057 18 H 3.470296 3.900814 3.873906 3.316520 3.145833 19 H 2.666653 3.732151 4.453361 3.988820 2.951251 20 H 2.886378 3.477014 4.804948 5.025925 4.116870 21 H 3.887630 4.285931 5.368558 5.547958 4.853210 22 H 3.171119 2.701691 4.024455 4.873945 4.552494 23 H 4.208895 3.829027 4.875601 5.598048 5.369563 6 7 8 9 10 6 O 0.000000 7 O 4.484950 0.000000 8 C 3.548264 4.414391 0.000000 9 C 4.308022 3.590314 1.403386 0.000000 10 C 4.842424 3.353201 2.399671 1.390531 0.000000 11 C 3.403012 4.881312 1.392041 2.403195 2.730291 12 C 4.632438 5.271984 2.522470 2.929358 2.557175 13 C 5.352493 4.591460 2.898835 2.502341 1.514468 14 H 4.478727 2.824795 3.992871 3.507966 2.528811 15 H 2.822362 4.470387 3.468072 3.989634 3.726360 16 H 3.173708 5.654262 2.139855 3.381258 3.810386 17 H 3.383127 4.866424 1.086679 2.160102 3.378879 18 H 4.680837 3.451259 2.160183 1.086667 2.153908 19 H 5.578133 3.050835 3.380766 2.141942 1.087329 20 H 5.822110 4.678243 3.868295 3.400177 2.162054 21 H 6.273193 5.392271 3.376801 2.907397 2.109835 22 H 4.669832 5.544798 3.381916 3.819371 3.276175 23 H 5.431530 6.285635 3.023563 3.546470 3.321456 11 12 13 14 15 11 C 0.000000 12 C 1.515603 0.000000 13 C 2.557594 1.557845 0.000000 14 H 3.651124 3.342773 2.777682 0.000000 15 H 2.484226 2.752427 3.529099 2.686877 0.000000 16 H 1.087655 2.223459 3.544419 4.426604 2.577002 17 H 2.151148 3.492645 3.983232 4.875752 4.082804 18 H 3.377672 4.015771 3.475929 4.154367 4.844925 19 H 3.806812 3.537920 2.229157 2.651488 4.501143 20 H 3.369318 2.203840 1.094882 2.414413 3.630205 21 H 3.218445 2.183195 1.098244 3.792770 4.564231 22 H 2.154050 1.095620 2.204508 3.222696 2.272214 23 H 2.122749 1.097717 2.183473 4.398310 3.691020 16 17 18 19 20 16 H 0.000000 17 H 2.459096 0.000000 18 H 4.261611 2.483581 0.000000 19 H 4.879726 4.268241 2.469129 0.000000 20 H 4.269197 4.952495 4.300649 2.498903 0.000000 21 H 4.165612 4.400259 3.765639 2.618441 1.749450 22 H 2.529297 4.288989 4.893991 4.150364 2.353055 23 H 2.560837 3.872374 4.594229 4.274270 2.854187 21 22 23 21 H 0.000000 22 H 2.947600 0.000000 23 H 2.290960 1.747707 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 -0.370702 -0.691416 -1.055604 2 6 0 -0.392325 0.702066 -1.052843 3 6 0 -1.523599 1.126772 -0.197443 4 8 0 -2.071108 -0.024758 0.377487 5 6 0 -1.494082 -1.156455 -0.214273 6 8 0 -1.961838 2.221461 0.034596 7 8 0 -1.911542 -2.263060 -0.001607 8 6 0 0.957508 0.769158 1.434028 9 6 0 0.919313 -0.632676 1.487843 10 6 0 1.294529 -1.348106 0.356052 11 6 0 1.329001 1.379471 0.239336 12 6 0 2.372724 0.739188 -0.653823 13 6 0 2.414584 -0.811498 -0.510631 14 1 0 0.027247 -1.330651 -1.832229 15 1 0 -0.034833 1.355505 -1.836901 16 1 0 1.201553 2.454947 0.138831 17 1 0 0.475758 1.352825 2.213849 18 1 0 0.395277 -1.127926 2.300836 19 1 0 1.117673 -2.420505 0.324987 20 1 0 2.417217 -1.298961 -1.491008 21 1 0 3.355254 -1.106857 -0.026851 22 1 0 2.210384 1.036014 -1.695899 23 1 0 3.348661 1.157444 -0.375270 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2238644 0.8475769 0.6469716 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.4123764844 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.29D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.005290 0.000208 0.002479 Ang= -0.67 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.683157163 A.U. after 11 cycles NFock= 11 Conv=0.86D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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. 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=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.76D+02 8.44D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.26D+01 6.81D-01. 69 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 6.43D-01 1.31D-01. 69 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.59D-03 1.52D-02. 69 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.16D-05 5.71D-04. 51 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.04D-08 1.60D-05. 11 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 7.96D-12 3.16D-07. 3 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 7.49D-15 1.15D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 410 with 72 vectors. Isotropic polarizability for W= 0.000000 110.22 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. Calling FoFJK, ICntrl= 100127 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 0.000114526 0.000377151 0.000018915 2 6 -0.000082832 0.000048054 0.000107672 3 6 -0.000038384 -0.000033603 -0.000002832 4 8 -0.000003810 0.000027881 -0.000019129 5 6 -0.000067183 0.000007325 0.000000956 6 8 0.000021296 0.000028953 -0.000002539 7 8 -0.000031101 -0.000007336 -0.000021402 8 6 0.000131645 0.000054525 -0.000000885 9 6 -0.000021641 -0.000057563 0.000181697 10 6 -0.000006896 0.000099529 -0.000373221 11 6 -0.000304243 -0.000070217 0.000128129 12 6 0.000448018 0.000119560 -0.000244136 13 6 -0.000206632 -0.000274261 0.000435559 14 1 -0.000015497 0.000056553 -0.000023864 15 1 0.000067912 0.000011807 0.000180449 16 1 0.000005408 0.000075070 0.000113081 17 1 0.000007532 -0.000008797 0.000009036 18 1 -0.000012100 -0.000016534 -0.000009663 19 1 -0.000003355 -0.000029374 -0.000101334 20 1 -0.000050057 0.000087743 0.000295420 21 1 0.000123882 -0.000207243 0.000059929 22 1 0.000037073 -0.000465975 -0.000566110 23 1 -0.000113563 0.000176749 -0.000165728 ------------------------------------------------------------------- Cartesian Forces: Max 0.000566110 RMS 0.000167319 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000395389 RMS 0.000079069 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02214 0.00091 0.00253 0.00580 0.00918 Eigenvalues --- 0.01011 0.01192 0.01364 0.01491 0.01641 Eigenvalues --- 0.01734 0.01891 0.02017 0.02447 0.02605 Eigenvalues --- 0.02791 0.03382 0.03544 0.03820 0.04109 Eigenvalues --- 0.04223 0.04343 0.04366 0.04660 0.05172 Eigenvalues --- 0.05653 0.05773 0.06216 0.07088 0.07378 Eigenvalues --- 0.08666 0.09451 0.11527 0.11696 0.11959 Eigenvalues --- 0.13458 0.13523 0.15842 0.17931 0.22135 Eigenvalues --- 0.23001 0.24180 0.25669 0.26261 0.27282 Eigenvalues --- 0.29080 0.30082 0.32633 0.33076 0.33578 Eigenvalues --- 0.33841 0.34008 0.35492 0.35871 0.35972 Eigenvalues --- 0.36080 0.36176 0.37364 0.40677 0.42045 Eigenvalues --- 0.43877 0.90871 0.917771000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R3 R6 D3 D57 D74 1 0.55492 0.53031 -0.15109 -0.14290 -0.14290 D51 D7 D54 D60 D65 1 0.14232 0.13570 0.13048 -0.13019 0.12789 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05401 -0.09321 0.00009 -0.02214 2 R2 0.01253 -0.00159 0.00065 0.00091 3 R3 -0.26792 0.55492 0.00016 0.00253 4 R4 0.00525 -0.00170 0.00006 0.00580 5 R5 0.01110 -0.00214 0.00008 0.00918 6 R6 -0.22513 0.53031 0.00000 0.01011 7 R7 -0.00961 -0.00126 0.00010 0.01192 8 R8 0.00188 -0.00131 0.00003 0.01364 9 R9 -0.00084 -0.00003 0.00000 0.01491 10 R10 0.00209 -0.00252 -0.00006 0.01641 11 R11 -0.00082 -0.00004 0.00002 0.01734 12 R12 -0.03701 0.07864 0.00008 0.01891 13 R13 0.05547 -0.07731 0.00001 0.02017 14 R14 -0.00037 0.00037 -0.00002 0.02447 15 R15 0.05385 -0.07669 0.00003 0.02605 16 R16 -0.00037 0.00036 -0.00012 0.02791 17 R17 0.01525 -0.00824 0.00011 0.03382 18 R18 0.00191 0.00016 0.00013 0.03544 19 R19 0.01508 -0.01126 0.00008 0.03820 20 R20 0.00185 0.00032 0.00001 0.04109 21 R21 0.01022 0.01054 0.00002 0.04223 22 R22 0.00127 0.00264 -0.00002 0.04343 23 R23 -0.00107 0.00029 0.00007 0.04366 24 R24 0.00043 0.00048 0.00000 0.04660 25 R25 -0.00254 0.00059 0.00006 0.05172 26 R26 0.32501 0.06379 0.00007 0.05653 27 A1 -0.00979 0.01404 -0.00004 0.05773 28 A2 0.01494 -0.01598 -0.00015 0.06216 29 A3 -0.04335 0.03130 0.00011 0.07088 30 A4 0.10416 -0.05289 -0.00012 0.07378 31 A5 -0.02337 0.01847 -0.00011 0.08666 32 A6 0.04939 -0.06629 -0.00015 0.09451 33 A7 -0.00599 0.01272 -0.00004 0.11527 34 A8 -0.00764 -0.01289 -0.00001 0.11696 35 A9 -0.05014 0.02821 -0.00007 0.11959 36 A10 0.10400 -0.04346 0.00001 0.13458 37 A11 -0.02299 0.02158 -0.00005 0.13523 38 A12 0.06960 -0.07008 0.00000 0.15842 39 A13 0.00363 -0.00280 -0.00019 0.17931 40 A14 -0.00327 0.00004 -0.00013 0.22135 41 A15 -0.00034 0.00284 0.00035 0.23001 42 A16 0.01031 -0.01309 0.00004 0.24180 43 A17 0.00537 -0.00273 -0.00001 0.25669 44 A18 -0.00444 -0.00061 0.00034 0.26261 45 A19 -0.00092 0.00346 0.00007 0.27282 46 A20 -0.01555 0.02233 -0.00004 0.29080 47 A21 0.01786 -0.01738 -0.00023 0.30082 48 A22 0.00490 -0.00156 0.00002 0.32633 49 A23 -0.01814 0.02259 0.00002 0.33076 50 A24 0.01886 -0.01811 -0.00003 0.33578 51 A25 0.00400 -0.00116 0.00014 0.33841 52 A26 0.05231 -0.06135 -0.00001 0.34008 53 A27 0.05697 -0.05867 0.00015 0.35492 54 A28 0.02319 -0.01730 0.00002 0.35871 55 A29 -0.03581 0.03630 0.00004 0.35972 56 A30 -0.01563 0.01478 0.00000 0.36080 57 A31 -0.00700 0.00960 -0.00005 0.36176 58 A32 0.03932 -0.05292 -0.00002 0.37364 59 A33 0.09801 -0.06170 -0.00001 0.40677 60 A34 0.01346 -0.02343 -0.00007 0.42045 61 A35 -0.04274 0.03364 0.00002 0.43877 62 A36 -0.01443 0.01451 0.00000 0.90871 63 A37 -0.00640 0.01029 -0.00003 0.91777 64 A38 -0.01976 0.01863 0.000001000.00000 65 A39 -0.01581 0.00691 0.000001000.00000 66 A40 0.01401 -0.01850 0.000001000.00000 67 A41 0.03138 0.00544 0.000001000.00000 68 A42 -0.00496 -0.01319 0.000001000.00000 69 A43 -0.00434 -0.00176 0.000001000.00000 70 A44 -0.00722 0.02098 0.000001000.00000 71 A45 -0.00791 0.00309 0.000001000.00000 72 A46 0.00681 -0.01240 0.000001000.00000 73 A47 0.00646 0.00318 0.000001000.00000 74 A48 -0.00141 -0.01305 0.000001000.00000 75 A49 0.00407 -0.00454 0.000001000.00000 76 A50 -0.00858 0.03841 0.000001000.00000 77 A51 -0.09752 0.07126 0.000001000.00000 78 D1 -0.00125 -0.01127 0.000001000.00000 79 D2 0.11004 -0.06030 0.000001000.00000 80 D3 0.17316 -0.15109 0.000001000.00000 81 D4 -0.11996 0.04877 0.000001000.00000 82 D5 -0.00867 -0.00027 0.000001000.00000 83 D6 0.05445 -0.09105 0.000001000.00000 84 D7 -0.17714 0.13570 0.000001000.00000 85 D8 -0.06585 0.08667 0.000001000.00000 86 D9 -0.00274 -0.00412 0.000001000.00000 87 D10 0.01295 0.03506 0.000001000.00000 88 D11 0.01186 0.01685 0.000001000.00000 89 D12 0.06625 0.00113 0.000001000.00000 90 D13 0.06515 -0.01708 0.000001000.00000 91 D14 0.18175 -0.10457 0.000001000.00000 92 D15 0.18066 -0.12278 0.000001000.00000 93 D16 0.00336 0.00365 0.000001000.00000 94 D17 0.01687 -0.00823 0.000001000.00000 95 D18 0.00776 -0.00247 0.000001000.00000 96 D19 -0.02889 0.01228 0.000001000.00000 97 D20 -0.01538 0.00040 0.000001000.00000 98 D21 -0.02449 0.00616 0.000001000.00000 99 D22 -0.01950 0.00637 0.000001000.00000 100 D23 -0.00599 -0.00551 0.000001000.00000 101 D24 -0.01510 0.00025 0.000001000.00000 102 D25 -0.01099 -0.01643 0.000001000.00000 103 D26 -0.00916 -0.00757 0.000001000.00000 104 D27 -0.04266 0.01127 0.000001000.00000 105 D28 -0.04083 0.02012 0.000001000.00000 106 D29 -0.18063 0.11446 0.000001000.00000 107 D30 -0.17880 0.12332 0.000001000.00000 108 D31 0.01222 -0.01213 0.000001000.00000 109 D32 -0.00320 -0.00025 0.000001000.00000 110 D33 0.01264 -0.00606 0.000001000.00000 111 D34 0.04418 -0.01922 0.000001000.00000 112 D35 0.02876 -0.00735 0.000001000.00000 113 D36 0.04460 -0.01315 0.000001000.00000 114 D37 0.04155 -0.01348 0.000001000.00000 115 D38 0.02613 -0.00161 0.000001000.00000 116 D39 0.04197 -0.00741 0.000001000.00000 117 D40 -0.11859 0.04697 0.000001000.00000 118 D41 0.07238 -0.10652 0.000001000.00000 119 D42 0.01807 0.04135 0.000001000.00000 120 D43 0.01646 0.03346 0.000001000.00000 121 D44 -0.01854 -0.04847 0.000001000.00000 122 D45 -0.01759 -0.03229 0.000001000.00000 123 D46 -0.03093 0.00685 0.000001000.00000 124 D47 -0.05290 -0.00821 0.000001000.00000 125 D48 0.00039 0.02110 0.000001000.00000 126 D49 -0.02158 0.00605 0.000001000.00000 127 D50 -0.01069 0.04506 0.000001000.00000 128 D51 -0.14028 0.14232 0.000001000.00000 129 D52 0.02481 -0.01056 0.000001000.00000 130 D53 -0.04404 0.03322 0.000001000.00000 131 D54 -0.17362 0.13048 0.000001000.00000 132 D55 -0.00853 -0.02241 0.000001000.00000 133 D56 0.04428 -0.04750 0.000001000.00000 134 D57 0.13248 -0.14290 0.000001000.00000 135 D58 -0.01078 0.00644 0.000001000.00000 136 D59 0.06849 -0.03478 0.000001000.00000 137 D60 0.15669 -0.13019 0.000001000.00000 138 D61 0.01343 0.01915 0.000001000.00000 139 D62 0.02210 0.03002 0.000001000.00000 140 D63 0.02523 0.00738 0.000001000.00000 141 D64 0.02060 0.01811 0.000001000.00000 142 D65 -0.06438 0.12789 0.000001000.00000 143 D66 -0.06125 0.10526 0.000001000.00000 144 D67 -0.06588 0.11598 0.000001000.00000 145 D68 0.07781 -0.01937 0.000001000.00000 146 D69 0.08094 -0.04201 0.000001000.00000 147 D70 0.07631 -0.03129 0.000001000.00000 148 D71 0.09523 -0.04950 0.000001000.00000 149 D72 0.10976 -0.02343 0.000001000.00000 150 D73 0.10414 -0.03209 0.000001000.00000 151 D74 0.19314 -0.14290 0.000001000.00000 152 D75 0.20767 -0.11684 0.000001000.00000 153 D76 0.20205 -0.12550 0.000001000.00000 154 D77 0.03026 0.00724 0.000001000.00000 155 D78 0.04479 0.03331 0.000001000.00000 156 D79 0.03917 0.02465 0.000001000.00000 157 D80 -0.08846 0.01203 0.000001000.00000 158 D81 -0.09944 0.03472 0.000001000.00000 159 D82 -0.09153 0.02311 0.000001000.00000 160 D83 -0.07684 -0.01523 0.000001000.00000 161 D84 -0.08782 0.00746 0.000001000.00000 162 D85 -0.07991 -0.00415 0.000001000.00000 163 D86 -0.08686 -0.00827 0.000001000.00000 164 D87 -0.09784 0.01442 0.000001000.00000 165 D88 -0.08994 0.00281 0.000001000.00000 166 D89 -0.06818 -0.05037 0.000001000.00000 167 D90 -0.08264 -0.01718 0.000001000.00000 168 D91 -0.07451 -0.03112 0.000001000.00000 169 D92 0.19106 -0.05554 0.000001000.00000 RFO step: Lambda0=4.027776148D-07 Lambda=-3.52581189D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04128077 RMS(Int)= 0.00134722 Iteration 2 RMS(Cart)= 0.00157624 RMS(Int)= 0.00045043 Iteration 3 RMS(Cart)= 0.00000191 RMS(Int)= 0.00045042 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63362 0.00016 0.00000 0.00015 -0.00036 2.63326 R2 2.79404 0.00001 0.00000 0.00114 0.00111 2.79514 R3 4.30800 0.00001 0.00000 -0.01330 -0.01361 4.29439 R4 2.04417 -0.00002 0.00000 -0.00023 -0.00023 2.04394 R5 2.79773 0.00001 0.00000 -0.00117 -0.00119 2.79654 R6 4.26407 0.00004 0.00000 0.01687 0.01688 4.28096 R7 2.04364 0.00017 0.00000 0.00051 0.00021 2.04385 R8 2.64314 0.00003 0.00000 0.00158 0.00164 2.64478 R9 2.27101 -0.00002 0.00000 -0.00003 -0.00003 2.27098 R10 2.64823 0.00000 0.00000 -0.00163 -0.00156 2.64667 R11 2.27088 -0.00002 0.00000 0.00004 0.00004 2.27092 R12 2.65202 -0.00007 0.00000 -0.00023 0.00001 2.65203 R13 2.63058 -0.00004 0.00000 -0.00164 -0.00160 2.62898 R14 2.05353 -0.00001 0.00000 -0.00003 -0.00003 2.05350 R15 2.62772 -0.00003 0.00000 0.00052 0.00070 2.62843 R16 2.05350 0.00000 0.00000 0.00002 0.00002 2.05352 R17 2.86193 0.00019 0.00000 0.00026 0.00037 2.86230 R18 2.05475 0.00000 0.00000 0.00026 0.00026 2.05501 R19 2.86407 0.00023 0.00000 -0.00102 -0.00165 2.86243 R20 2.05537 0.00001 0.00000 -0.00020 -0.00020 2.05517 R21 2.94390 -0.00040 0.00000 0.00141 0.00160 2.94550 R22 2.07042 -0.00012 0.00000 -0.00083 -0.00058 2.06984 R23 2.07438 0.00002 0.00000 0.00048 0.00048 2.07487 R24 2.06903 0.00006 0.00000 0.00055 0.00055 2.06958 R25 2.07538 0.00000 0.00000 -0.00023 -0.00023 2.07516 R26 4.29386 0.00037 0.00000 0.10503 0.10552 4.39938 A1 1.87714 0.00000 0.00000 -0.00048 -0.00035 1.87679 A2 1.87353 -0.00006 0.00000 -0.00193 -0.00264 1.87090 A3 2.21180 -0.00001 0.00000 -0.00041 -0.00052 2.21127 A4 1.68307 0.00008 0.00000 0.01680 0.01730 1.70037 A5 2.09692 0.00002 0.00000 -0.00089 -0.00086 2.09605 A6 1.57642 -0.00003 0.00000 -0.00874 -0.00866 1.56776 A7 1.87531 -0.00004 0.00000 0.00051 0.00059 1.87591 A8 1.86447 0.00003 0.00000 0.00468 0.00436 1.86883 A9 2.21128 -0.00001 0.00000 0.00030 -0.00038 2.21091 A10 1.73748 -0.00001 0.00000 -0.02169 -0.02139 1.71610 A11 2.09226 0.00006 0.00000 0.00160 0.00223 2.09449 A12 1.55241 -0.00004 0.00000 0.00946 0.00943 1.56185 A13 1.87594 0.00001 0.00000 -0.00052 -0.00063 1.87531 A14 2.28037 0.00001 0.00000 0.00134 0.00139 2.28176 A15 2.12684 -0.00003 0.00000 -0.00081 -0.00076 2.12608 A16 1.90721 0.00003 0.00000 0.00010 0.00010 1.90731 A17 1.87458 0.00000 0.00000 0.00028 0.00015 1.87473 A18 2.28403 0.00001 0.00000 -0.00100 -0.00094 2.28309 A19 2.12455 -0.00001 0.00000 0.00072 0.00078 2.12533 A20 2.06931 0.00003 0.00000 -0.00049 -0.00096 2.06835 A21 2.09086 -0.00001 0.00000 -0.00043 -0.00020 2.09066 A22 2.09290 -0.00001 0.00000 0.00231 0.00254 2.09544 A23 2.06619 0.00003 0.00000 0.00212 0.00178 2.06797 A24 2.09101 -0.00001 0.00000 -0.00057 -0.00039 2.09062 A25 2.09970 -0.00002 0.00000 -0.00304 -0.00291 2.09679 A26 1.73017 -0.00004 0.00000 -0.00109 -0.00052 1.72964 A27 1.65469 0.00000 0.00000 -0.00869 -0.00959 1.64510 A28 1.71894 -0.00001 0.00000 0.00155 0.00160 1.72054 A29 2.07493 -0.00003 0.00000 0.01096 0.01070 2.08563 A30 2.07922 0.00000 0.00000 -0.00225 -0.00228 2.07694 A31 2.04137 0.00006 0.00000 -0.00510 -0.00471 2.03666 A32 1.72771 -0.00006 0.00000 0.00005 0.00050 1.72822 A33 1.63187 0.00004 0.00000 0.01149 0.01041 1.64228 A34 1.72596 0.00001 0.00000 -0.00382 -0.00340 1.72256 A35 2.09939 -0.00006 0.00000 -0.00832 -0.00840 2.09099 A36 2.07322 0.00003 0.00000 0.00242 0.00246 2.07568 A37 2.03082 0.00003 0.00000 0.00261 0.00271 2.03353 A38 1.96585 0.00003 0.00000 0.00367 0.00246 1.96831 A39 1.92199 0.00002 0.00000 0.00545 0.00458 1.92657 A40 1.87732 -0.00001 0.00000 -0.00856 -0.00779 1.86953 A41 1.94022 -0.00005 0.00000 0.00074 0.00225 1.94247 A42 1.90928 0.00001 0.00000 -0.00083 -0.00086 1.90842 A43 1.84405 0.00000 0.00000 -0.00119 -0.00134 1.84270 A44 1.96646 0.00008 0.00000 0.00273 0.00117 1.96763 A45 1.93526 0.00000 0.00000 -0.00554 -0.00526 1.93000 A46 1.86093 0.00002 0.00000 0.00443 0.00512 1.86605 A47 1.94007 -0.00001 0.00000 0.00102 0.00171 1.94177 A48 1.90838 -0.00015 0.00000 -0.00058 -0.00037 1.90801 A49 1.84693 0.00005 0.00000 -0.00216 -0.00239 1.84454 A50 1.76878 0.00002 0.00000 0.02848 0.02628 1.79506 A51 1.81680 -0.00006 0.00000 -0.04225 -0.04372 1.77307 D1 0.00949 -0.00001 0.00000 -0.00660 -0.00667 0.00282 D2 1.86069 -0.00002 0.00000 -0.02882 -0.02866 1.83203 D3 -2.64887 -0.00005 0.00000 -0.01225 -0.01266 -2.66153 D4 -1.78507 -0.00008 0.00000 -0.02445 -0.02488 -1.80994 D5 0.06613 -0.00009 0.00000 -0.04668 -0.04687 0.01927 D6 1.83976 -0.00011 0.00000 -0.03011 -0.03086 1.80890 D7 2.68456 0.00002 0.00000 -0.01084 -0.01076 2.67380 D8 -1.74743 0.00001 0.00000 -0.03307 -0.03275 -1.78017 D9 0.02620 -0.00002 0.00000 -0.01649 -0.01674 0.00946 D10 -0.10377 0.00002 0.00000 0.00482 0.00493 -0.09885 D11 3.04533 0.00002 0.00000 0.00555 0.00570 3.05103 D12 1.82495 -0.00002 0.00000 0.00901 0.00863 1.83358 D13 -1.30914 -0.00001 0.00000 0.00974 0.00941 -1.29973 D14 -2.81536 -0.00001 0.00000 0.00859 0.00859 -2.80677 D15 0.33374 0.00000 0.00000 0.00932 0.00937 0.34311 D16 0.92452 0.00008 0.00000 0.04073 0.04083 0.96535 D17 -1.17507 0.00012 0.00000 0.03168 0.03215 -1.14293 D18 3.04509 0.00006 0.00000 0.03850 0.03874 3.08384 D19 -1.00722 0.00006 0.00000 0.03538 0.03530 -0.97192 D20 -3.10681 0.00010 0.00000 0.02634 0.02662 -3.08019 D21 1.11335 0.00005 0.00000 0.03316 0.03321 1.14657 D22 -3.10856 0.00004 0.00000 0.03624 0.03614 -3.07243 D23 1.07503 0.00008 0.00000 0.02719 0.02746 1.10249 D24 -0.98799 0.00002 0.00000 0.03401 0.03405 -0.95394 D25 0.08822 0.00001 0.00000 0.00601 0.00603 0.09425 D26 -3.06273 0.00001 0.00000 0.00649 0.00649 -3.05624 D27 -1.85146 -0.00001 0.00000 0.00947 0.00962 -1.84184 D28 1.28077 -0.00001 0.00000 0.00994 0.01008 1.29086 D29 2.78570 0.00002 0.00000 0.01080 0.01073 2.79642 D30 -0.36525 0.00002 0.00000 0.01128 0.01119 -0.35407 D31 -1.04101 0.00008 0.00000 0.04090 0.04099 -1.00001 D32 1.07807 0.00001 0.00000 0.03493 0.03480 1.11287 D33 3.12661 0.00006 0.00000 0.03941 0.03922 -3.11735 D34 0.90721 0.00004 0.00000 0.03436 0.03457 0.94179 D35 3.02630 -0.00003 0.00000 0.02839 0.02838 3.05467 D36 -1.20835 0.00002 0.00000 0.03288 0.03280 -1.17555 D37 3.00409 0.00009 0.00000 0.03607 0.03686 3.04095 D38 -1.16001 0.00003 0.00000 0.03010 0.03066 -1.12935 D39 0.88852 0.00007 0.00000 0.03459 0.03508 0.92360 D40 -1.21568 -0.00003 0.00000 -0.06313 -0.06329 -1.27897 D41 2.46250 -0.00005 0.00000 -0.06908 -0.06943 2.39308 D42 -0.15574 0.00000 0.00000 -0.00301 -0.00296 -0.15869 D43 2.99422 0.00000 0.00000 -0.00345 -0.00338 2.99083 D44 0.16148 -0.00001 0.00000 -0.00100 -0.00110 0.16039 D45 -2.98679 -0.00001 0.00000 -0.00165 -0.00179 -2.98858 D46 0.03402 -0.00006 0.00000 -0.02605 -0.02617 0.00785 D47 -2.86404 -0.00007 0.00000 -0.01885 -0.01898 -2.88302 D48 2.91429 -0.00001 0.00000 -0.01984 -0.01985 2.89444 D49 0.01623 -0.00002 0.00000 -0.01264 -0.01266 0.00357 D50 1.12583 0.00005 0.00000 0.00525 0.00477 1.13060 D51 -0.60967 0.00006 0.00000 -0.00627 -0.00568 -0.61536 D52 2.96531 0.00003 0.00000 0.00153 0.00183 2.96714 D53 -1.75413 0.00000 0.00000 -0.00054 -0.00115 -1.75528 D54 2.79355 0.00001 0.00000 -0.01206 -0.01160 2.78195 D55 0.08535 -0.00002 0.00000 -0.00427 -0.00409 0.08127 D56 -1.13453 -0.00004 0.00000 0.00374 0.00407 -1.13046 D57 0.62295 -0.00007 0.00000 -0.00417 -0.00467 0.61828 D58 -2.96910 0.00000 0.00000 0.00329 0.00321 -2.96588 D59 1.76228 -0.00003 0.00000 -0.00314 -0.00278 1.75950 D60 -2.76342 -0.00006 0.00000 -0.01104 -0.01152 -2.77495 D61 -0.07228 0.00001 0.00000 -0.00359 -0.00364 -0.07592 D62 1.12607 0.00013 0.00000 0.06625 0.06652 1.19259 D63 -1.06101 0.00007 0.00000 0.06715 0.06748 -0.99353 D64 -3.06353 0.00000 0.00000 0.07003 0.07013 -2.99341 D65 -0.67503 0.00018 0.00000 0.07025 0.07055 -0.60448 D66 -2.86211 0.00013 0.00000 0.07115 0.07151 -2.79061 D67 1.41855 0.00006 0.00000 0.07403 0.07415 1.49271 D68 2.90738 0.00013 0.00000 0.06234 0.06234 2.96972 D69 0.72030 0.00007 0.00000 0.06325 0.06330 0.78360 D70 -1.28222 0.00000 0.00000 0.06612 0.06594 -1.21628 D71 -1.29690 0.00013 0.00000 0.06546 0.06545 -1.23145 D72 0.87969 0.00010 0.00000 0.07327 0.07375 0.95344 D73 2.88108 0.00011 0.00000 0.06998 0.07024 2.95132 D74 0.49266 0.00007 0.00000 0.07094 0.07070 0.56336 D75 2.66925 0.00004 0.00000 0.07875 0.07901 2.74826 D76 -1.61254 0.00005 0.00000 0.07546 0.07549 -1.53705 D77 -3.07221 0.00010 0.00000 0.06337 0.06339 -3.00882 D78 -0.89562 0.00006 0.00000 0.07118 0.07170 -0.82393 D79 1.10577 0.00007 0.00000 0.06789 0.06818 1.17395 D80 0.12337 -0.00017 0.00000 -0.09545 -0.09549 0.02788 D81 2.30783 -0.00011 0.00000 -0.09991 -0.10024 2.20759 D82 -1.94262 -0.00015 0.00000 -0.10231 -0.10239 -2.04500 D83 -2.04320 -0.00018 0.00000 -0.10596 -0.10515 -2.14835 D84 0.14127 -0.00012 0.00000 -0.11042 -0.10990 0.03137 D85 2.17400 -0.00016 0.00000 -0.11281 -0.11205 2.06196 D86 2.21014 -0.00016 0.00000 -0.10443 -0.10430 2.10584 D87 -1.88858 -0.00010 0.00000 -0.10889 -0.10905 -1.99763 D88 0.14415 -0.00013 0.00000 -0.11129 -0.11120 0.03295 D89 -0.52711 -0.00003 0.00000 -0.07841 -0.07702 -0.60414 D90 1.66412 -0.00002 0.00000 -0.06909 -0.06876 1.59536 D91 -2.54953 -0.00004 0.00000 -0.07040 -0.06940 -2.61893 D92 -0.45978 0.00008 0.00000 0.10727 0.10648 -0.35330 Item Value Threshold Converged? Maximum Force 0.000395 0.000030 NO RMS Force 0.000079 0.000020 NO Maximum Displacement 0.199013 0.000120 NO RMS Displacement 0.041334 0.000080 NO Predicted change in Energy=-2.236318D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.613491 0.838898 0.036669 2 6 0 -1.631164 0.015284 0.513890 3 6 0 -2.746754 0.888928 0.940750 4 8 0 -2.409996 2.201245 0.589773 5 6 0 -1.076833 2.237965 0.162120 6 8 0 -3.786891 0.624845 1.481654 7 8 0 -0.507200 3.275572 -0.045295 8 6 0 -2.995218 0.230793 -1.965721 9 6 0 -1.984835 1.078445 -2.445435 10 6 0 -0.658798 0.716887 -2.232096 11 6 0 -2.624894 -0.927714 -1.290334 12 6 0 -1.382585 -1.682747 -1.715780 13 6 0 -0.268694 -0.746081 -2.273832 14 1 0 0.445076 0.617204 0.024160 15 1 0 -1.515524 -0.967025 0.951460 16 1 0 -3.390011 -1.503302 -0.774532 17 1 0 -4.019484 0.589441 -1.910112 18 1 0 -2.231300 2.090293 -2.755730 19 1 0 0.125733 1.438015 -2.449049 20 1 0 0.681848 -0.906037 -1.753935 21 1 0 -0.077331 -0.995864 -3.325910 22 1 0 -1.008476 -2.297761 -0.890241 23 1 0 -1.686946 -2.391541 -2.497138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393462 0.000000 3 C 2.317472 1.479866 0.000000 4 O 2.321497 2.321802 1.399559 0.000000 5 C 1.479126 2.317614 2.283594 1.400557 0.000000 6 O 3.493460 2.440346 1.201749 2.275154 3.418733 7 O 2.440368 3.493631 3.418180 2.275549 1.201719 8 C 3.170485 2.838231 2.990393 3.279591 3.498092 9 C 2.845840 3.164332 3.476016 3.264036 2.994712 10 C 2.272495 2.996361 3.802119 3.637714 2.867177 11 C 2.987907 2.265384 2.879717 3.656688 3.811514 12 C 3.165640 2.813633 3.941018 4.632121 4.357979 13 C 2.823023 3.194902 4.375794 4.633805 3.935923 14 H 1.081605 2.216510 3.331929 3.313691 2.227579 15 H 2.216272 1.081559 2.227241 3.311923 3.329785 16 H 3.721963 2.657005 3.013094 4.067607 4.497243 17 H 3.931027 3.451017 3.136391 3.381980 3.958658 18 H 3.461327 3.918704 3.920834 3.352109 3.141410 19 H 2.661613 3.726910 4.476987 4.030742 2.984006 20 H 2.815841 3.367771 4.715775 4.970681 4.080315 21 H 3.867913 4.263904 5.374258 5.567352 4.860351 22 H 3.294511 2.776599 4.065602 4.939206 4.656710 23 H 4.243609 3.855154 4.868649 5.580816 5.373660 6 7 8 9 10 6 O 0.000000 7 O 4.484896 0.000000 8 C 3.558991 4.375951 0.000000 9 C 4.344558 3.573716 1.403394 0.000000 10 C 4.856478 3.369266 2.401271 1.390903 0.000000 11 C 3.382986 4.868507 1.391196 2.401793 2.730780 12 C 4.618360 5.304879 2.514894 2.918781 2.559041 13 C 5.325488 4.604015 2.912585 2.510674 1.514661 14 H 4.475924 2.824637 3.993065 3.495155 2.513795 15 H 2.823874 4.473238 3.483418 3.992880 3.701968 16 H 3.126803 5.628501 2.140533 3.381103 3.809627 17 H 3.399917 4.798852 1.086665 2.159975 3.378479 18 H 4.745822 3.424013 2.159960 1.086676 2.152487 19 H 5.605381 3.091158 3.381024 2.140981 1.087466 20 H 5.725579 4.671096 3.854614 3.395222 2.158669 21 H 6.284918 5.402998 3.445122 2.952383 2.113776 22 H 4.678365 5.659262 3.390779 3.843263 3.318275 23 H 5.416562 6.286454 2.978358 3.483132 3.284761 11 12 13 14 15 11 C 0.000000 12 C 1.514731 0.000000 13 C 2.559675 1.558691 0.000000 14 H 3.679590 3.414310 2.765643 0.000000 15 H 2.501576 2.764796 3.464955 2.685818 0.000000 16 H 1.087547 2.224389 3.544560 4.454475 2.603908 17 H 2.151922 3.486235 3.998041 4.865643 4.108649 18 H 3.377968 4.004703 3.482681 4.130469 4.858270 19 H 3.808574 3.542860 2.226330 2.625352 4.476762 20 H 3.339152 2.206041 1.095175 2.353283 3.485874 21 H 3.261639 2.183578 1.098125 3.754712 4.512773 22 H 2.156364 1.095315 2.206652 3.383188 2.328050 23 H 2.116344 1.097973 2.183768 4.467103 3.735165 16 17 18 19 20 16 H 0.000000 17 H 2.462794 0.000000 18 H 4.263999 2.482988 0.000000 19 H 4.880144 4.265366 2.464777 0.000000 20 H 4.230365 4.935926 4.297443 2.507394 0.000000 21 H 4.211991 4.478643 3.806449 2.594973 1.748006 22 H 2.513217 4.294443 4.922435 4.203847 2.353733 23 H 2.580072 3.830350 4.522171 4.237170 2.893140 21 22 23 21 H 0.000000 22 H 2.914523 0.000000 23 H 2.285965 1.746778 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 -0.379115 -0.695721 -1.055784 2 6 0 -0.384546 0.697731 -1.055722 3 6 0 -1.512263 1.137854 -0.204517 4 8 0 -2.069853 -0.006146 0.377826 5 6 0 -1.504877 -1.145724 -0.208452 6 8 0 -1.942640 2.237140 0.020315 7 8 0 -1.930577 -2.247732 0.011747 8 6 0 0.941388 0.722409 1.453630 9 6 0 0.930924 -0.680844 1.470554 10 6 0 1.305583 -1.361005 0.316594 11 6 0 1.316811 1.369516 0.280713 12 6 0 2.391204 0.767019 -0.600812 13 6 0 2.398961 -0.791199 -0.563204 14 1 0 0.005076 -1.340537 -1.834552 15 1 0 -0.012687 1.345220 -1.838186 16 1 0 1.171892 2.444596 0.203502 17 1 0 0.442155 1.275537 2.244615 18 1 0 0.420780 -1.207199 2.272781 19 1 0 1.144730 -2.435122 0.262004 20 1 0 2.340208 -1.212993 -1.572187 21 1 0 3.355130 -1.139921 -0.150878 22 1 0 2.296585 1.139711 -1.626415 23 1 0 3.356268 1.144391 -0.237788 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2235372 0.8478010 0.6468825 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.3640821942 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.24D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 -0.006868 0.000252 0.001905 Ang= -0.82 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.683379902 A.U. after 12 cycles NFock= 12 Conv=0.37D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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. 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=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.76D+02 8.46D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.26D+01 6.82D-01. 69 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 6.45D-01 1.30D-01. 69 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.68D-03 1.59D-02. 69 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.18D-05 5.85D-04. 50 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.05D-08 1.64D-05. 11 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 7.99D-12 3.39D-07. 3 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 7.55D-15 1.18D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 409 with 72 vectors. Isotropic polarizability for W= 0.000000 110.24 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. Calling FoFJK, ICntrl= 100127 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 0.000082098 0.000273714 0.000003075 2 6 -0.000084879 -0.000005745 0.000117478 3 6 -0.000031325 -0.000034126 -0.000004063 4 8 0.000006011 0.000036435 -0.000004545 5 6 -0.000062092 -0.000003847 0.000008572 6 8 0.000014904 0.000019281 -0.000006862 7 8 -0.000024766 -0.000014135 -0.000004730 8 6 0.000140350 0.000094703 -0.000015447 9 6 0.000014668 -0.000052375 0.000136463 10 6 0.000023173 0.000092695 -0.000180761 11 6 -0.000302599 -0.000054223 0.000025989 12 6 0.000284423 -0.000196842 -0.000127606 13 6 -0.000061847 -0.000255607 0.000087405 14 1 0.000013582 0.000072457 0.000050817 15 1 0.000000614 -0.000022840 0.000071328 16 1 -0.000014947 0.000053677 0.000044664 17 1 0.000003570 -0.000007601 -0.000009204 18 1 -0.000002290 -0.000009018 0.000002962 19 1 0.000000522 -0.000018175 -0.000041022 20 1 -0.000132878 -0.000051142 0.000102988 21 1 -0.000036935 -0.000073088 0.000034188 22 1 0.000185585 0.000024601 -0.000165158 23 1 -0.000014942 0.000131203 -0.000126531 ------------------------------------------------------------------- Cartesian Forces: Max 0.000302599 RMS 0.000098348 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000304507 RMS 0.000054005 Search for a saddle point. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02204 0.00107 0.00245 0.00565 0.00930 Eigenvalues --- 0.01012 0.01212 0.01370 0.01497 0.01663 Eigenvalues --- 0.01740 0.01909 0.02053 0.02478 0.02619 Eigenvalues --- 0.02799 0.03367 0.03544 0.03853 0.04105 Eigenvalues --- 0.04214 0.04326 0.04357 0.04664 0.05179 Eigenvalues --- 0.05670 0.05824 0.06216 0.07141 0.07401 Eigenvalues --- 0.08791 0.09378 0.11534 0.11701 0.11953 Eigenvalues --- 0.13478 0.13551 0.15997 0.17910 0.22133 Eigenvalues --- 0.23078 0.24188 0.25669 0.26291 0.27304 Eigenvalues --- 0.29092 0.30357 0.32637 0.33009 0.33583 Eigenvalues --- 0.33825 0.33983 0.35670 0.35901 0.35947 Eigenvalues --- 0.36077 0.36178 0.37378 0.40720 0.42075 Eigenvalues --- 0.43914 0.90868 0.917731000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R3 R6 D3 D57 D51 1 0.55906 0.52562 -0.14678 -0.14392 0.14194 D7 D74 D65 D60 D54 1 0.14058 -0.13989 0.13148 -0.13042 0.13038 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05719 -0.09271 0.00010 -0.02204 2 R2 0.01399 -0.00248 0.00018 0.00107 3 R3 -0.29292 0.55906 0.00001 0.00245 4 R4 0.00580 -0.00187 0.00001 0.00565 5 R5 0.01243 -0.00104 0.00006 0.00930 6 R6 -0.25340 0.52562 0.00000 0.01012 7 R7 -0.00830 -0.00100 0.00008 0.01212 8 R8 0.00196 -0.00231 0.00005 0.01370 9 R9 -0.00105 -0.00005 0.00001 0.01497 10 R10 0.00263 -0.00157 0.00006 0.01663 11 R11 -0.00104 -0.00004 0.00004 0.01740 12 R12 -0.03838 0.07837 0.00006 0.01909 13 R13 0.05886 -0.07658 -0.00011 0.02053 14 R14 -0.00037 0.00034 -0.00001 0.02478 15 R15 0.05776 -0.07707 0.00001 0.02619 16 R16 -0.00037 0.00036 -0.00009 0.02799 17 R17 0.01851 -0.00927 0.00005 0.03367 18 R18 0.00208 0.00023 0.00012 0.03544 19 R19 0.01455 -0.00998 -0.00001 0.03853 20 R20 0.00206 0.00029 -0.00007 0.04105 21 R21 0.00996 0.01047 0.00008 0.04214 22 R22 0.00243 0.00211 -0.00003 0.04326 23 R23 -0.00128 0.00036 -0.00006 0.04357 24 R24 0.00045 0.00058 0.00000 0.04664 25 R25 -0.00257 0.00048 0.00001 0.05179 26 R26 0.29783 0.06721 0.00006 0.05670 27 A1 -0.01067 0.01461 -0.00015 0.05824 28 A2 0.01530 -0.01836 -0.00012 0.06216 29 A3 -0.04565 0.03186 0.00009 0.07141 30 A4 0.10462 -0.05182 -0.00012 0.07401 31 A5 -0.02460 0.01908 -0.00015 0.08791 32 A6 0.05566 -0.06726 -0.00007 0.09378 33 A7 -0.00581 0.01193 -0.00005 0.11534 34 A8 -0.00571 -0.01053 0.00001 0.11701 35 A9 -0.05457 0.02885 -0.00006 0.11953 36 A10 0.10560 -0.04513 0.00001 0.13478 37 A11 -0.02162 0.02025 -0.00006 0.13551 38 A12 0.07433 -0.06942 -0.00005 0.15997 39 A13 0.00368 -0.00237 -0.00014 0.17910 40 A14 -0.00384 -0.00077 -0.00009 0.22133 41 A15 0.00018 0.00322 0.00029 0.23078 42 A16 0.01142 -0.01300 0.00002 0.24188 43 A17 0.00581 -0.00300 -0.00002 0.25669 44 A18 -0.00504 0.00006 0.00032 0.26291 45 A19 -0.00076 0.00305 0.00008 0.27304 46 A20 -0.01686 0.02206 -0.00001 0.29092 47 A21 0.01967 -0.01731 -0.00011 0.30357 48 A22 0.00559 -0.00152 0.00004 0.32637 49 A23 -0.01864 0.02281 0.00005 0.33009 50 A24 0.02018 -0.01785 -0.00003 0.33583 51 A25 0.00499 -0.00135 0.00005 0.33825 52 A26 0.05366 -0.06008 -0.00011 0.33983 53 A27 0.05837 -0.06081 0.00009 0.35670 54 A28 0.02748 -0.01736 0.00001 0.35901 55 A29 -0.03816 0.03580 0.00004 0.35947 56 A30 -0.01612 0.01451 0.00000 0.36077 57 A31 -0.00608 0.00963 -0.00005 0.36178 58 A32 0.04235 -0.05347 0.00000 0.37378 59 A33 0.09381 -0.06057 -0.00003 0.40720 60 A34 0.02026 -0.02333 -0.00005 0.42075 61 A35 -0.04444 0.03517 0.00001 0.43914 62 A36 -0.01565 0.01452 0.00000 0.90868 63 A37 -0.00702 0.00951 -0.00003 0.91773 64 A38 -0.02303 0.02029 0.000001000.00000 65 A39 -0.01754 0.00513 0.000001000.00000 66 A40 0.01716 -0.01759 0.000001000.00000 67 A41 0.03252 0.00393 0.000001000.00000 68 A42 -0.00457 -0.01281 0.000001000.00000 69 A43 -0.00372 -0.00165 0.000001000.00000 70 A44 -0.00916 0.01969 0.000001000.00000 71 A45 -0.00802 0.00412 0.000001000.00000 72 A46 0.00796 -0.01351 0.000001000.00000 73 A47 0.00684 0.00442 0.000001000.00000 74 A48 -0.00127 -0.01295 0.000001000.00000 75 A49 0.00470 -0.00450 0.000001000.00000 76 A50 -0.02599 0.04218 0.000001000.00000 77 A51 -0.09339 0.06783 0.000001000.00000 78 D1 -0.00047 -0.00897 0.000001000.00000 79 D2 0.11341 -0.05913 0.000001000.00000 80 D3 0.18177 -0.14678 0.000001000.00000 81 D4 -0.11969 0.05071 0.000001000.00000 82 D5 -0.00581 0.00055 0.000001000.00000 83 D6 0.06255 -0.08710 0.000001000.00000 84 D7 -0.18470 0.14058 0.000001000.00000 85 D8 -0.07082 0.09043 0.000001000.00000 86 D9 -0.00246 0.00277 0.000001000.00000 87 D10 0.01530 0.03345 0.000001000.00000 88 D11 0.01391 0.01704 0.000001000.00000 89 D12 0.06956 -0.00266 0.000001000.00000 90 D13 0.06818 -0.01907 0.000001000.00000 91 D14 0.19215 -0.10856 0.000001000.00000 92 D15 0.19076 -0.12497 0.000001000.00000 93 D16 -0.00076 0.00571 0.000001000.00000 94 D17 0.01526 -0.00614 0.000001000.00000 95 D18 0.00473 -0.00040 0.000001000.00000 96 D19 -0.03313 0.01447 0.000001000.00000 97 D20 -0.01711 0.00262 0.000001000.00000 98 D21 -0.02763 0.00836 0.000001000.00000 99 D22 -0.02417 0.00899 0.000001000.00000 100 D23 -0.00815 -0.00286 0.000001000.00000 101 D24 -0.01868 0.00288 0.000001000.00000 102 D25 -0.01458 -0.01851 0.000001000.00000 103 D26 -0.01254 -0.00758 0.000001000.00000 104 D27 -0.04830 0.00735 0.000001000.00000 105 D28 -0.04626 0.01827 0.000001000.00000 106 D29 -0.19348 0.11137 0.000001000.00000 107 D30 -0.19144 0.12230 0.000001000.00000 108 D31 0.00918 -0.00979 0.000001000.00000 109 D32 -0.00749 0.00296 0.000001000.00000 110 D33 0.00828 -0.00379 0.000001000.00000 111 D34 0.04214 -0.01724 0.000001000.00000 112 D35 0.02546 -0.00449 0.000001000.00000 113 D36 0.04124 -0.01124 0.000001000.00000 114 D37 0.04036 -0.01151 0.000001000.00000 115 D38 0.02368 0.00124 0.000001000.00000 116 D39 0.03946 -0.00551 0.000001000.00000 117 D40 -0.11639 0.04556 0.000001000.00000 118 D41 0.08406 -0.10610 0.000001000.00000 119 D42 0.02309 0.04250 0.000001000.00000 120 D43 0.02130 0.03278 0.000001000.00000 121 D44 -0.02312 -0.04811 0.000001000.00000 122 D45 -0.02191 -0.03351 0.000001000.00000 123 D46 -0.02634 0.00434 0.000001000.00000 124 D47 -0.05588 -0.01153 0.000001000.00000 125 D48 0.01101 0.01822 0.000001000.00000 126 D49 -0.01854 0.00236 0.000001000.00000 127 D50 -0.01595 0.04698 0.000001000.00000 128 D51 -0.14099 0.14194 0.000001000.00000 129 D52 0.02922 -0.00903 0.000001000.00000 130 D53 -0.05550 0.03542 0.000001000.00000 131 D54 -0.18054 0.13038 0.000001000.00000 132 D55 -0.01033 -0.02060 0.000001000.00000 133 D56 0.04501 -0.04543 0.000001000.00000 134 D57 0.13611 -0.14392 0.000001000.00000 135 D58 -0.01564 0.00769 0.000001000.00000 136 D59 0.07689 -0.03193 0.000001000.00000 137 D60 0.16800 -0.13042 0.000001000.00000 138 D61 0.01624 0.02119 0.000001000.00000 139 D62 0.01236 0.03240 0.000001000.00000 140 D63 0.01649 0.00846 0.000001000.00000 141 D64 0.01060 0.01916 0.000001000.00000 142 D65 -0.07729 0.13148 0.000001000.00000 143 D66 -0.07316 0.10755 0.000001000.00000 144 D67 -0.07905 0.11824 0.000001000.00000 145 D68 0.07330 -0.01772 0.000001000.00000 146 D69 0.07743 -0.04165 0.000001000.00000 147 D70 0.07154 -0.03096 0.000001000.00000 148 D71 0.08738 -0.04791 0.000001000.00000 149 D72 0.09938 -0.02352 0.000001000.00000 150 D73 0.09549 -0.03252 0.000001000.00000 151 D74 0.18453 -0.13989 0.000001000.00000 152 D75 0.19652 -0.11550 0.000001000.00000 153 D76 0.19264 -0.12449 0.000001000.00000 154 D77 0.01649 0.00858 0.000001000.00000 155 D78 0.02848 0.03297 0.000001000.00000 156 D79 0.02460 0.02397 0.000001000.00000 157 D80 -0.07346 0.00656 0.000001000.00000 158 D81 -0.08578 0.03058 0.000001000.00000 159 D82 -0.07682 0.01979 0.000001000.00000 160 D83 -0.05795 -0.01882 0.000001000.00000 161 D84 -0.07027 0.00519 0.000001000.00000 162 D85 -0.06131 -0.00559 0.000001000.00000 163 D86 -0.06961 -0.01131 0.000001000.00000 164 D87 -0.08193 0.01270 0.000001000.00000 165 D88 -0.07297 0.00191 0.000001000.00000 166 D89 -0.04628 -0.05315 0.000001000.00000 167 D90 -0.06538 -0.01989 0.000001000.00000 168 D91 -0.05585 -0.03412 0.000001000.00000 169 D92 0.17330 -0.04913 0.000001000.00000 RFO step: Lambda0=4.401747950D-07 Lambda=-3.50199294D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01398633 RMS(Int)= 0.00013031 Iteration 2 RMS(Cart)= 0.00015489 RMS(Int)= 0.00004041 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63326 0.00014 0.00000 0.00093 0.00088 2.63414 R2 2.79514 0.00000 0.00000 0.00062 0.00062 2.79576 R3 4.29439 0.00009 0.00000 -0.00656 -0.00658 4.28781 R4 2.04394 0.00000 0.00000 0.00009 0.00009 2.04403 R5 2.79654 0.00000 0.00000 -0.00060 -0.00061 2.79593 R6 4.28096 0.00004 0.00000 0.00461 0.00459 4.28555 R7 2.04385 0.00009 0.00000 0.00022 0.00019 2.04404 R8 2.64478 0.00004 0.00000 0.00079 0.00079 2.64558 R9 2.27098 -0.00002 0.00000 -0.00003 -0.00003 2.27095 R10 2.64667 0.00000 0.00000 -0.00085 -0.00084 2.64583 R11 2.27092 -0.00002 0.00000 0.00002 0.00002 2.27094 R12 2.65203 -0.00006 0.00000 -0.00058 -0.00055 2.65148 R13 2.62898 0.00000 0.00000 0.00008 0.00009 2.62906 R14 2.05350 0.00000 0.00000 0.00001 0.00001 2.05350 R15 2.62843 -0.00005 0.00000 0.00060 0.00062 2.62904 R16 2.05352 -0.00001 0.00000 -0.00001 -0.00001 2.05351 R17 2.86230 0.00018 0.00000 0.00070 0.00072 2.86302 R18 2.05501 0.00000 0.00000 0.00004 0.00004 2.05506 R19 2.86243 0.00021 0.00000 0.00066 0.00060 2.86302 R20 2.05517 0.00000 0.00000 -0.00011 -0.00011 2.05506 R21 2.94550 -0.00030 0.00000 -0.00076 -0.00074 2.94475 R22 2.06984 -0.00004 0.00000 -0.00040 -0.00037 2.06948 R23 2.07487 0.00001 0.00000 0.00007 0.00007 2.07494 R24 2.06958 -0.00007 0.00000 -0.00013 -0.00013 2.06946 R25 2.07516 -0.00002 0.00000 -0.00020 -0.00020 2.07496 R26 4.39938 0.00021 0.00000 0.03657 0.03662 4.43599 A1 1.87679 0.00000 0.00000 -0.00057 -0.00056 1.87623 A2 1.87090 -0.00007 0.00000 -0.00101 -0.00111 1.86978 A3 2.21127 -0.00001 0.00000 -0.00031 -0.00032 2.21096 A4 1.70037 0.00006 0.00000 0.00751 0.00757 1.70794 A5 2.09605 0.00001 0.00000 -0.00128 -0.00128 2.09477 A6 1.56776 0.00001 0.00000 -0.00122 -0.00120 1.56656 A7 1.87591 -0.00003 0.00000 0.00024 0.00025 1.87616 A8 1.86883 0.00004 0.00000 0.00139 0.00134 1.87017 A9 2.21091 -0.00002 0.00000 -0.00008 -0.00015 2.21076 A10 1.71610 -0.00001 0.00000 -0.00779 -0.00775 1.70834 A11 2.09449 0.00005 0.00000 0.00021 0.00027 2.09476 A12 1.56185 -0.00002 0.00000 0.00457 0.00457 1.56642 A13 1.87531 0.00001 0.00000 -0.00015 -0.00017 1.87514 A14 2.28176 0.00001 0.00000 0.00059 0.00060 2.28236 A15 2.12608 -0.00001 0.00000 -0.00043 -0.00043 2.12565 A16 1.90731 0.00002 0.00000 0.00006 0.00006 1.90736 A17 1.87473 0.00000 0.00000 0.00039 0.00038 1.87511 A18 2.28309 0.00000 0.00000 -0.00062 -0.00061 2.28249 A19 2.12533 -0.00001 0.00000 0.00023 0.00023 2.12556 A20 2.06835 0.00001 0.00000 0.00001 -0.00004 2.06831 A21 2.09066 0.00000 0.00000 -0.00016 -0.00014 2.09052 A22 2.09544 0.00000 0.00000 0.00060 0.00063 2.09607 A23 2.06797 0.00005 0.00000 0.00043 0.00040 2.06837 A24 2.09062 -0.00002 0.00000 -0.00008 -0.00007 2.09055 A25 2.09679 -0.00003 0.00000 -0.00079 -0.00077 2.09602 A26 1.72964 -0.00005 0.00000 -0.00214 -0.00211 1.72754 A27 1.64510 0.00006 0.00000 0.00071 0.00064 1.64574 A28 1.72054 -0.00001 0.00000 0.00102 0.00104 1.72158 A29 2.08563 -0.00005 0.00000 0.00194 0.00191 2.08754 A30 2.07694 0.00000 0.00000 -0.00054 -0.00054 2.07640 A31 2.03666 0.00005 0.00000 -0.00119 -0.00116 2.03550 A32 1.72822 -0.00005 0.00000 -0.00047 -0.00044 1.72778 A33 1.64228 0.00003 0.00000 0.00400 0.00390 1.64618 A34 1.72256 0.00000 0.00000 -0.00104 -0.00100 1.72157 A35 2.09099 -0.00006 0.00000 -0.00351 -0.00352 2.08748 A36 2.07568 0.00003 0.00000 0.00063 0.00064 2.07632 A37 2.03353 0.00004 0.00000 0.00182 0.00183 2.03536 A38 1.96831 0.00004 0.00000 0.00008 -0.00003 1.96828 A39 1.92657 0.00001 0.00000 0.00263 0.00258 1.92914 A40 1.86953 0.00000 0.00000 -0.00217 -0.00211 1.86742 A41 1.94247 -0.00007 0.00000 -0.00173 -0.00161 1.94087 A42 1.90842 -0.00005 0.00000 -0.00070 -0.00069 1.90772 A43 1.84270 0.00009 0.00000 0.00194 0.00193 1.84463 A44 1.96763 0.00004 0.00000 0.00067 0.00054 1.96817 A45 1.93000 0.00005 0.00000 -0.00085 -0.00083 1.92917 A46 1.86605 0.00003 0.00000 0.00133 0.00138 1.86743 A47 1.94177 -0.00007 0.00000 -0.00092 -0.00087 1.94090 A48 1.90801 -0.00008 0.00000 -0.00029 -0.00027 1.90774 A49 1.84454 0.00005 0.00000 0.00013 0.00011 1.84465 A50 1.79506 0.00001 0.00000 0.00670 0.00647 1.80153 A51 1.77307 -0.00001 0.00000 -0.01377 -0.01388 1.75919 D1 0.00282 -0.00001 0.00000 -0.00286 -0.00287 -0.00006 D2 1.83203 -0.00002 0.00000 -0.01094 -0.01093 1.82110 D3 -2.66153 -0.00003 0.00000 -0.00372 -0.00377 -2.66530 D4 -1.80994 -0.00005 0.00000 -0.01065 -0.01069 -1.82063 D5 0.01927 -0.00006 0.00000 -0.01873 -0.01875 0.00052 D6 1.80890 -0.00007 0.00000 -0.01151 -0.01159 1.79731 D7 2.67380 -0.00001 0.00000 -0.00801 -0.00800 2.66580 D8 -1.78017 -0.00001 0.00000 -0.01609 -0.01606 -1.79623 D9 0.00946 -0.00003 0.00000 -0.00887 -0.00890 0.00056 D10 -0.09885 0.00001 0.00000 0.00219 0.00220 -0.09665 D11 3.05103 0.00002 0.00000 0.00244 0.00246 3.05349 D12 1.83358 -0.00004 0.00000 0.00385 0.00379 1.83737 D13 -1.29973 -0.00003 0.00000 0.00410 0.00405 -1.29568 D14 -2.80677 0.00001 0.00000 0.00664 0.00663 -2.80014 D15 0.34311 0.00002 0.00000 0.00689 0.00689 0.35000 D16 0.96535 0.00005 0.00000 0.01723 0.01724 0.98258 D17 -1.14293 0.00010 0.00000 0.01546 0.01550 -1.12742 D18 3.08384 0.00004 0.00000 0.01636 0.01638 3.10022 D19 -0.97192 0.00005 0.00000 0.01524 0.01523 -0.95669 D20 -3.08019 0.00010 0.00000 0.01347 0.01350 -3.06669 D21 1.14657 0.00003 0.00000 0.01437 0.01438 1.16094 D22 -3.07243 0.00003 0.00000 0.01617 0.01616 -3.05627 D23 1.10249 0.00008 0.00000 0.01440 0.01442 1.11691 D24 -0.95394 0.00002 0.00000 0.01530 0.01530 -0.93864 D25 0.09425 0.00000 0.00000 0.00250 0.00250 0.09675 D26 -3.05624 0.00002 0.00000 0.00270 0.00269 -3.05355 D27 -1.84184 -0.00003 0.00000 0.00398 0.00401 -1.83782 D28 1.29086 -0.00002 0.00000 0.00418 0.00421 1.29506 D29 2.79642 0.00000 0.00000 0.00320 0.00319 2.79962 D30 -0.35407 0.00001 0.00000 0.00339 0.00338 -0.35068 D31 -1.00001 0.00005 0.00000 0.01640 0.01640 -0.98361 D32 1.11287 -0.00001 0.00000 0.01361 0.01360 1.12647 D33 -3.11735 0.00003 0.00000 0.01615 0.01613 -3.10122 D34 0.94179 0.00003 0.00000 0.01403 0.01405 0.95584 D35 3.05467 -0.00003 0.00000 0.01124 0.01124 3.06592 D36 -1.17555 0.00001 0.00000 0.01378 0.01378 -1.16178 D37 3.04095 0.00008 0.00000 0.01440 0.01447 3.05541 D38 -1.12935 0.00002 0.00000 0.01162 0.01167 -1.11769 D39 0.92360 0.00006 0.00000 0.01416 0.01420 0.93780 D40 -1.27897 0.00000 0.00000 -0.02172 -0.02170 -1.30067 D41 2.39308 0.00000 0.00000 -0.02267 -0.02268 2.37040 D42 -0.15869 0.00000 0.00000 -0.00114 -0.00113 -0.15982 D43 2.99083 -0.00001 0.00000 -0.00132 -0.00130 2.98953 D44 0.16039 -0.00001 0.00000 -0.00058 -0.00060 0.15978 D45 -2.98858 -0.00001 0.00000 -0.00081 -0.00084 -2.98942 D46 0.00785 -0.00001 0.00000 -0.00764 -0.00764 0.00021 D47 -2.88302 -0.00003 0.00000 -0.00560 -0.00560 -2.88862 D48 2.89444 0.00001 0.00000 -0.00557 -0.00557 2.88887 D49 0.00357 -0.00001 0.00000 -0.00352 -0.00353 0.00005 D50 1.13060 0.00003 0.00000 0.00098 0.00092 1.13152 D51 -0.61536 0.00004 0.00000 -0.00254 -0.00249 -0.61785 D52 2.96714 0.00000 0.00000 -0.00034 -0.00033 2.96681 D53 -1.75528 0.00001 0.00000 -0.00098 -0.00104 -1.75631 D54 2.78195 0.00001 0.00000 -0.00450 -0.00445 2.77750 D55 0.08127 -0.00002 0.00000 -0.00231 -0.00229 0.07897 D56 -1.13046 -0.00006 0.00000 -0.00069 -0.00065 -1.13111 D57 0.61828 -0.00003 0.00000 -0.00062 -0.00066 0.61762 D58 -2.96588 -0.00001 0.00000 -0.00041 -0.00041 -2.96629 D59 1.75950 -0.00004 0.00000 -0.00263 -0.00260 1.75691 D60 -2.77495 -0.00001 0.00000 -0.00257 -0.00260 -2.77755 D61 -0.07592 0.00001 0.00000 -0.00235 -0.00235 -0.07828 D62 1.19259 0.00002 0.00000 0.01802 0.01803 1.21062 D63 -0.99353 0.00005 0.00000 0.01939 0.01941 -0.97412 D64 -2.99341 -0.00004 0.00000 0.01894 0.01894 -2.97447 D65 -0.60448 0.00005 0.00000 0.01969 0.01971 -0.58477 D66 -2.79061 0.00009 0.00000 0.02106 0.02109 -2.76951 D67 1.49271 0.00000 0.00000 0.02061 0.02062 1.51332 D68 2.96972 0.00004 0.00000 0.01934 0.01933 2.98905 D69 0.78360 0.00008 0.00000 0.02071 0.02072 0.80431 D70 -1.21628 -0.00002 0.00000 0.02026 0.02024 -1.19603 D71 -1.23145 0.00004 0.00000 0.02024 0.02025 -1.21120 D72 0.95344 -0.00002 0.00000 0.02006 0.02011 0.97355 D73 2.95132 0.00009 0.00000 0.02250 0.02253 2.97385 D74 0.56336 -0.00001 0.00000 0.02138 0.02136 0.58472 D75 2.74826 -0.00007 0.00000 0.02121 0.02122 2.76948 D76 -1.53705 0.00003 0.00000 0.02365 0.02364 -1.51341 D77 -3.00882 0.00003 0.00000 0.01899 0.01900 -2.98982 D78 -0.82393 -0.00004 0.00000 0.01882 0.01886 -0.80507 D79 1.17395 0.00007 0.00000 0.02126 0.02128 1.19523 D80 0.02788 -0.00003 0.00000 -0.02779 -0.02779 0.00009 D81 2.20759 0.00000 0.00000 -0.02913 -0.02916 2.17844 D82 -2.04500 -0.00003 0.00000 -0.02968 -0.02969 -2.07469 D83 -2.14835 -0.00001 0.00000 -0.03000 -0.02994 -2.17828 D84 0.03137 0.00002 0.00000 -0.03134 -0.03130 0.00007 D85 2.06196 -0.00001 0.00000 -0.03190 -0.03183 2.03012 D86 2.10584 -0.00004 0.00000 -0.03094 -0.03093 2.07490 D87 -1.99763 -0.00001 0.00000 -0.03228 -0.03230 -2.02993 D88 0.03295 -0.00005 0.00000 -0.03283 -0.03283 0.00013 D89 -0.60414 0.00006 0.00000 -0.02065 -0.02055 -0.62469 D90 1.59536 0.00006 0.00000 -0.01984 -0.01984 1.57552 D91 -2.61893 0.00001 0.00000 -0.02044 -0.02037 -2.63930 D92 -0.35330 -0.00003 0.00000 0.03202 0.03194 -0.32135 Item Value Threshold Converged? Maximum Force 0.000305 0.000030 NO RMS Force 0.000054 0.000020 NO Maximum Displacement 0.056284 0.000120 NO RMS Displacement 0.013991 0.000080 NO Predicted change in Energy=-1.775308D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.612016 0.850544 0.031741 2 6 0 -1.619722 0.016450 0.513253 3 6 0 -2.741434 0.878444 0.946588 4 8 0 -2.420473 2.194288 0.592353 5 6 0 -1.090510 2.244810 0.157649 6 8 0 -3.775332 0.604558 1.494500 7 8 0 -0.533178 3.288082 -0.054761 8 6 0 -2.993042 0.237027 -1.962705 9 6 0 -1.979236 1.076920 -2.447961 10 6 0 -0.654283 0.711350 -2.232603 11 6 0 -2.627592 -0.923378 -1.287829 12 6 0 -1.393296 -1.685834 -1.724340 13 6 0 -0.267379 -0.753132 -2.263474 14 1 0 0.449189 0.641536 0.020189 15 1 0 -1.492423 -0.965568 0.948485 16 1 0 -3.393681 -1.493356 -0.767378 17 1 0 -4.014794 0.602382 -1.904527 18 1 0 -2.221057 2.088405 -2.763047 19 1 0 0.132704 1.428150 -2.455049 20 1 0 0.672099 -0.913674 -1.724150 21 1 0 -0.055858 -1.007214 -3.310541 22 1 0 -1.026211 -2.320505 -0.910871 23 1 0 -1.706244 -2.374543 -2.520185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393928 0.000000 3 C 2.317789 1.479545 0.000000 4 O 2.321734 2.321731 1.399980 0.000000 5 C 1.479455 2.317780 2.283622 1.400114 0.000000 6 O 3.493815 2.440363 1.201735 2.275249 3.418460 7 O 2.440346 3.493822 3.418399 2.275307 1.201729 8 C 3.165991 2.839900 2.989768 3.269102 3.485215 9 C 2.840679 3.165855 3.484725 3.269054 2.990486 10 C 2.269012 2.992437 3.806754 3.646766 2.873169 11 C 2.991757 2.267813 2.872655 3.646618 3.806500 12 C 3.182363 2.820614 3.940413 4.634383 4.368470 13 C 2.821092 3.182970 4.368923 4.634527 3.940436 14 H 1.081654 2.216808 3.330829 3.312608 2.227119 15 H 2.216708 1.081661 2.227198 3.312521 3.330687 16 H 3.724261 2.658282 2.998090 4.049040 4.487110 17 H 3.922960 3.453310 3.134727 3.363100 3.937205 18 H 3.454295 3.922849 3.936520 3.362988 3.135772 19 H 2.659391 3.724877 4.487091 4.048745 2.998229 20 H 2.800817 3.335198 4.690068 4.958792 4.077252 21 H 3.864121 4.256167 5.375051 5.574370 4.865646 22 H 3.334010 2.800311 4.077428 4.958528 4.689133 23 H 4.255684 3.863429 4.865394 5.574247 5.374788 6 7 8 9 10 6 O 0.000000 7 O 4.484760 0.000000 8 C 3.563612 4.358912 0.000000 9 C 4.357992 3.564790 1.403102 0.000000 10 C 4.862474 3.375975 2.401586 1.391229 0.000000 11 C 3.375389 4.862450 1.391241 2.401554 2.731095 12 C 4.613125 5.316685 2.512648 2.915435 2.559486 13 C 5.317088 4.613076 2.915495 2.512683 1.515043 14 H 4.474544 2.823982 3.993051 3.489782 2.509502 15 H 2.824022 4.474392 3.488999 3.993067 3.692404 16 H 3.108536 5.617157 2.140922 3.381025 3.809450 17 H 3.407453 4.770353 1.086668 2.159631 3.378246 18 H 4.769097 3.409248 2.159654 1.086673 2.152308 19 H 5.616938 3.108718 3.381045 2.140959 1.087490 20 H 5.695997 4.679136 3.848932 3.393515 2.158360 21 H 6.286551 5.410869 3.462925 2.964294 2.115071 22 H 4.679687 5.694932 3.393487 3.848818 3.328280 23 H 5.410533 6.286471 2.964276 3.462995 3.272928 11 12 13 14 15 11 C 0.000000 12 C 1.515047 0.000000 13 C 2.559584 1.558297 0.000000 14 H 3.691403 3.443078 2.770142 0.000000 15 H 2.508284 2.769946 3.444204 2.685958 0.000000 16 H 1.087491 2.225839 3.544008 4.466059 2.614866 17 H 2.152345 3.484344 4.001172 4.861401 4.118312 18 H 3.378221 4.001123 3.484359 4.119472 4.861391 19 H 3.809373 3.543940 2.225928 2.616434 4.467098 20 H 3.328428 2.205015 1.095109 2.347571 3.439597 21 H 3.272951 2.182958 1.098021 3.750628 4.494970 22 H 2.158352 1.095121 2.204999 3.437639 2.347427 23 H 2.115056 1.098010 2.182935 4.494010 3.750013 16 17 18 19 20 16 H 0.000000 17 H 2.463941 0.000000 18 H 4.264593 2.482502 0.000000 19 H 4.880453 4.264588 2.463938 0.000000 20 H 4.216872 4.929293 4.296759 2.511832 0.000000 21 H 4.224343 4.498984 3.817158 2.588131 1.747944 22 H 2.511908 4.296772 4.929168 4.216632 2.350500 23 H 2.587715 3.817135 4.499102 4.224505 2.902468 21 22 23 21 H 0.000000 22 H 2.902540 0.000000 23 H 2.284299 1.747930 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 -0.381813 -0.697020 -1.056154 2 6 0 -0.381821 0.696908 -1.056047 3 6 0 -1.508612 1.141643 -0.206573 4 8 0 -2.069585 -0.000172 0.377818 5 6 0 -1.508456 -1.141979 -0.206758 6 8 0 -1.936801 2.242209 0.016079 7 8 0 -1.936691 -2.242552 0.015749 8 6 0 0.933925 0.702259 1.460660 9 6 0 0.934020 -0.700843 1.461390 10 6 0 1.311046 -1.365452 0.298778 11 6 0 1.310634 1.365643 0.297232 12 6 0 2.397208 0.778863 -0.580500 13 6 0 2.397513 -0.779433 -0.579587 14 1 0 -0.005233 -1.343055 -1.837692 15 1 0 -0.005628 1.342904 -1.837814 16 1 0 1.157974 2.440315 0.230819 17 1 0 0.427947 1.242323 2.256376 18 1 0 0.428086 -1.240179 2.257634 19 1 0 1.158108 -2.440137 0.233244 20 1 0 2.324063 -1.176161 -1.597661 21 1 0 3.357154 -1.142029 -0.188100 22 1 0 2.323533 1.174338 -1.599059 23 1 0 3.356753 1.142270 -0.189560 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240271 0.8477568 0.6467267 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.3701265981 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.24D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.002972 0.000249 0.000379 Ang= -0.34 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.683396755 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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. 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=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.76D+02 8.45D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.25D+01 6.82D-01. 69 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 6.44D-01 1.30D-01. 69 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.67D-03 1.59D-02. 69 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.18D-05 5.88D-04. 50 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.06D-08 1.65D-05. 11 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 8.01D-12 3.42D-07. 3 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 7.59D-15 1.17D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 409 with 72 vectors. Isotropic polarizability for W= 0.000000 110.24 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. Calling FoFJK, ICntrl= 100127 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 0.000005234 0.000031865 -0.000003118 2 6 -0.000009114 -0.000005158 0.000014961 3 6 -0.000007616 -0.000003109 -0.000005205 4 8 0.000002130 0.000013402 -0.000008484 5 6 -0.000015833 0.000001621 -0.000003220 6 8 -0.000003057 0.000004704 -0.000004912 7 8 -0.000007935 0.000003091 -0.000006591 8 6 0.000017839 0.000013245 -0.000014364 9 6 0.000014451 -0.000010671 0.000009669 10 6 -0.000004955 0.000012443 -0.000006154 11 6 -0.000025920 -0.000014772 -0.000004946 12 6 0.000040746 -0.000002560 -0.000006197 13 6 -0.000023189 -0.000016445 0.000019321 14 1 0.000000525 0.000002831 -0.000001663 15 1 -0.000006871 0.000002449 0.000010881 16 1 -0.000000488 0.000002102 0.000003871 17 1 -0.000000367 -0.000008205 -0.000007535 18 1 -0.000000769 -0.000007025 -0.000004570 19 1 -0.000000095 -0.000001925 -0.000003719 20 1 0.000001798 -0.000008917 0.000010778 21 1 0.000002918 -0.000007753 0.000007430 22 1 0.000011953 0.000002529 0.000002755 23 1 0.000008615 -0.000003740 0.000001014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040746 RMS 0.000010961 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000030146 RMS 0.000004566 Search for a saddle point. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02219 0.00109 0.00243 0.00555 0.00928 Eigenvalues --- 0.01012 0.01213 0.01371 0.01499 0.01667 Eigenvalues --- 0.01739 0.01916 0.02060 0.02486 0.02619 Eigenvalues --- 0.02811 0.03369 0.03540 0.03867 0.04103 Eigenvalues --- 0.04214 0.04319 0.04357 0.04662 0.05176 Eigenvalues --- 0.05668 0.05826 0.06248 0.07142 0.07424 Eigenvalues --- 0.08834 0.09350 0.11540 0.11704 0.11952 Eigenvalues --- 0.13486 0.13564 0.16035 0.17908 0.22132 Eigenvalues --- 0.23083 0.24189 0.25669 0.26269 0.27302 Eigenvalues --- 0.29098 0.30448 0.32654 0.33002 0.33584 Eigenvalues --- 0.33833 0.33988 0.35711 0.35912 0.35946 Eigenvalues --- 0.36077 0.36177 0.37363 0.40682 0.42026 Eigenvalues --- 0.43904 0.90870 0.917771000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R3 R6 D3 D57 D7 1 0.56168 0.52331 -0.14471 -0.14411 0.14220 D51 D74 D65 D60 D54 1 0.14152 -0.13901 0.13214 -0.13036 0.13029 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05809 -0.09300 0.00001 -0.02219 2 R2 0.01441 -0.00300 0.00000 0.00109 3 R3 -0.29965 0.56168 -0.00001 0.00243 4 R4 0.00594 -0.00197 0.00001 0.00555 5 R5 0.01284 -0.00067 0.00001 0.00928 6 R6 -0.26198 0.52331 0.00000 0.01012 7 R7 -0.00787 -0.00092 0.00000 0.01213 8 R8 0.00187 -0.00270 0.00000 0.01371 9 R9 -0.00110 -0.00004 0.00000 0.01499 10 R10 0.00286 -0.00114 0.00000 0.01667 11 R11 -0.00110 -0.00003 0.00000 0.01739 12 R12 -0.03878 0.07840 0.00001 0.01916 13 R13 0.05982 -0.07657 0.00000 0.02060 14 R14 -0.00037 0.00033 0.00000 0.02486 15 R15 0.05883 -0.07750 -0.00001 0.02619 16 R16 -0.00037 0.00038 -0.00001 0.02811 17 R17 0.01952 -0.00969 0.00001 0.03369 18 R18 0.00213 0.00024 0.00000 0.03540 19 R19 0.01425 -0.00963 0.00000 0.03867 20 R20 0.00213 0.00026 0.00000 0.04103 21 R21 0.01006 0.01047 0.00000 0.04214 22 R22 0.00285 0.00190 0.00000 0.04319 23 R23 -0.00134 0.00034 0.00000 0.04357 24 R24 0.00049 0.00066 0.00000 0.04662 25 R25 -0.00257 0.00047 0.00000 0.05176 26 R26 0.28870 0.06868 0.00000 0.05668 27 A1 -0.01102 0.01497 0.00000 0.05826 28 A2 0.01537 -0.01932 0.00000 0.06248 29 A3 -0.04646 0.03218 0.00001 0.07142 30 A4 0.10459 -0.05114 -0.00001 0.07424 31 A5 -0.02524 0.01943 -0.00001 0.08834 32 A6 0.05743 -0.06763 0.00000 0.09350 33 A7 -0.00565 0.01164 0.00000 0.11540 34 A8 -0.00516 -0.00952 -0.00001 0.11704 35 A9 -0.05606 0.02897 0.00000 0.11952 36 A10 0.10653 -0.04576 0.00000 0.13486 37 A11 -0.02127 0.01984 -0.00001 0.13564 38 A12 0.07548 -0.06899 0.00000 0.16035 39 A13 0.00367 -0.00223 -0.00002 0.17908 40 A14 -0.00403 -0.00104 -0.00001 0.22132 41 A15 0.00038 0.00336 0.00003 0.23083 42 A16 0.01173 -0.01307 0.00000 0.24189 43 A17 0.00598 -0.00319 0.00000 0.25669 44 A18 -0.00520 0.00041 0.00002 0.26269 45 A19 -0.00077 0.00289 -0.00001 0.27302 46 A20 -0.01729 0.02188 0.00001 0.29098 47 A21 0.02020 -0.01730 -0.00001 0.30448 48 A22 0.00579 -0.00146 0.00000 0.32654 49 A23 -0.01883 0.02304 0.00001 0.33002 50 A24 0.02061 -0.01786 -0.00001 0.33584 51 A25 0.00530 -0.00148 0.00001 0.33833 52 A26 0.05438 -0.06042 -0.00001 0.33988 53 A27 0.05863 -0.06092 0.00001 0.35711 54 A28 0.02859 -0.01741 0.00000 0.35912 55 A29 -0.03893 0.03574 0.00000 0.35946 56 A30 -0.01627 0.01447 0.00000 0.36077 57 A31 -0.00602 0.00990 0.00000 0.36177 58 A32 0.04347 -0.05383 0.00000 0.37363 59 A33 0.09255 -0.05971 -0.00002 0.40682 60 A34 0.02211 -0.02342 -0.00001 0.42026 61 A35 -0.04478 0.03552 0.00000 0.43904 62 A36 -0.01604 0.01461 0.00000 0.90870 63 A37 -0.00740 0.00921 0.00000 0.91777 64 A38 -0.02399 0.02099 0.000001000.00000 65 A39 -0.01803 0.00451 0.000001000.00000 66 A40 0.01805 -0.01739 0.000001000.00000 67 A41 0.03299 0.00333 0.000001000.00000 68 A42 -0.00434 -0.01286 0.000001000.00000 69 A43 -0.00383 -0.00128 0.000001000.00000 70 A44 -0.00962 0.01903 0.000001000.00000 71 A45 -0.00811 0.00446 0.000001000.00000 72 A46 0.00817 -0.01360 0.000001000.00000 73 A47 0.00703 0.00488 0.000001000.00000 74 A48 -0.00120 -0.01284 0.000001000.00000 75 A49 0.00482 -0.00462 0.000001000.00000 76 A50 -0.03129 0.04314 0.000001000.00000 77 A51 -0.09162 0.06699 0.000001000.00000 78 D1 -0.00006 -0.00800 0.000001000.00000 79 D2 0.11511 -0.05854 0.000001000.00000 80 D3 0.18450 -0.14471 0.000001000.00000 81 D4 -0.11920 0.05121 0.000001000.00000 82 D5 -0.00403 0.00067 0.000001000.00000 83 D6 0.06536 -0.08551 0.000001000.00000 84 D7 -0.18628 0.14220 0.000001000.00000 85 D8 -0.07111 0.09166 0.000001000.00000 86 D9 -0.00172 0.00548 0.000001000.00000 87 D10 0.01584 0.03256 0.000001000.00000 88 D11 0.01437 0.01702 0.000001000.00000 89 D12 0.07029 -0.00428 0.000001000.00000 90 D13 0.06883 -0.01982 0.000001000.00000 91 D14 0.19454 -0.10998 0.000001000.00000 92 D15 0.19308 -0.12552 0.000001000.00000 93 D16 -0.00303 0.00678 0.000001000.00000 94 D17 0.01367 -0.00503 0.000001000.00000 95 D18 0.00275 0.00056 0.000001000.00000 96 D19 -0.03537 0.01540 0.000001000.00000 97 D20 -0.01866 0.00359 0.000001000.00000 98 D21 -0.02959 0.00918 0.000001000.00000 99 D22 -0.02677 0.01024 0.000001000.00000 100 D23 -0.01006 -0.00157 0.000001000.00000 101 D24 -0.02099 0.00403 0.000001000.00000 102 D25 -0.01577 -0.01918 0.000001000.00000 103 D26 -0.01368 -0.00754 0.000001000.00000 104 D27 -0.05022 0.00585 0.000001000.00000 105 D28 -0.04813 0.01748 0.000001000.00000 106 D29 -0.19743 0.10989 0.000001000.00000 107 D30 -0.19534 0.12153 0.000001000.00000 108 D31 0.00718 -0.00876 0.000001000.00000 109 D32 -0.00969 0.00424 0.000001000.00000 110 D33 0.00595 -0.00282 0.000001000.00000 111 D34 0.04064 -0.01632 0.000001000.00000 112 D35 0.02377 -0.00332 0.000001000.00000 113 D36 0.03941 -0.01038 0.000001000.00000 114 D37 0.03909 -0.01058 0.000001000.00000 115 D38 0.02222 0.00241 0.000001000.00000 116 D39 0.03786 -0.00464 0.000001000.00000 117 D40 -0.11457 0.04423 0.000001000.00000 118 D41 0.08862 -0.10627 0.000001000.00000 119 D42 0.02460 0.04266 0.000001000.00000 120 D43 0.02277 0.03231 0.000001000.00000 121 D44 -0.02439 -0.04763 0.000001000.00000 122 D45 -0.02312 -0.03380 0.000001000.00000 123 D46 -0.02482 0.00401 0.000001000.00000 124 D47 -0.05658 -0.01211 0.000001000.00000 125 D48 0.01412 0.01754 0.000001000.00000 126 D49 -0.01764 0.00142 0.000001000.00000 127 D50 -0.01747 0.04781 0.000001000.00000 128 D51 -0.14122 0.14152 0.000001000.00000 129 D52 0.03048 -0.00854 0.000001000.00000 130 D53 -0.05868 0.03658 0.000001000.00000 131 D54 -0.18242 0.13029 0.000001000.00000 132 D55 -0.01072 -0.01977 0.000001000.00000 133 D56 0.04542 -0.04502 0.000001000.00000 134 D57 0.13731 -0.14411 0.000001000.00000 135 D58 -0.01689 0.00831 0.000001000.00000 136 D59 0.07954 -0.03127 0.000001000.00000 137 D60 0.17143 -0.13036 0.000001000.00000 138 D61 0.01724 0.02206 0.000001000.00000 139 D62 0.00898 0.03237 0.000001000.00000 140 D63 0.01325 0.00811 0.000001000.00000 141 D64 0.00716 0.01882 0.000001000.00000 142 D65 -0.08170 0.13214 0.000001000.00000 143 D66 -0.07743 0.10788 0.000001000.00000 144 D67 -0.08353 0.11859 0.000001000.00000 145 D68 0.07125 -0.01773 0.000001000.00000 146 D69 0.07552 -0.04199 0.000001000.00000 147 D70 0.06943 -0.03128 0.000001000.00000 148 D71 0.08441 -0.04764 0.000001000.00000 149 D72 0.09587 -0.02390 0.000001000.00000 150 D73 0.09215 -0.03273 0.000001000.00000 151 D74 0.18146 -0.13901 0.000001000.00000 152 D75 0.19292 -0.11528 0.000001000.00000 153 D76 0.18920 -0.12410 0.000001000.00000 154 D77 0.01182 0.00875 0.000001000.00000 155 D78 0.02329 0.03249 0.000001000.00000 156 D79 0.01957 0.02367 0.000001000.00000 157 D80 -0.06828 0.00532 0.000001000.00000 158 D81 -0.08091 0.02960 0.000001000.00000 159 D82 -0.07165 0.01901 0.000001000.00000 160 D83 -0.05179 -0.01931 0.000001000.00000 161 D84 -0.06441 0.00496 0.000001000.00000 162 D85 -0.05515 -0.00563 0.000001000.00000 163 D86 -0.06371 -0.01190 0.000001000.00000 164 D87 -0.07633 0.01238 0.000001000.00000 165 D88 -0.06707 0.00179 0.000001000.00000 166 D89 -0.03986 -0.05314 0.000001000.00000 167 D90 -0.06017 -0.01984 0.000001000.00000 168 D91 -0.05014 -0.03422 0.000001000.00000 169 D92 0.16698 -0.04711 0.000001000.00000 RFO step: Lambda0=2.409785186D-09 Lambda=-5.32002056D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00034956 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63414 0.00002 0.00000 0.00009 0.00009 2.63424 R2 2.79576 0.00000 0.00000 0.00008 0.00008 2.79585 R3 4.28781 0.00000 0.00000 -0.00125 -0.00125 4.28657 R4 2.04403 0.00000 0.00000 0.00002 0.00002 2.04405 R5 2.79593 0.00000 0.00000 -0.00008 -0.00008 2.79585 R6 4.28555 0.00001 0.00000 0.00096 0.00096 4.28651 R7 2.04404 0.00001 0.00000 0.00001 0.00001 2.04405 R8 2.64558 0.00001 0.00000 0.00012 0.00012 2.64570 R9 2.27095 0.00000 0.00000 -0.00001 -0.00001 2.27094 R10 2.64583 -0.00001 0.00000 -0.00013 -0.00013 2.64570 R11 2.27094 0.00000 0.00000 0.00000 0.00000 2.27094 R12 2.65148 -0.00001 0.00000 -0.00006 -0.00006 2.65142 R13 2.62906 0.00001 0.00000 0.00001 0.00001 2.62908 R14 2.05350 0.00000 0.00000 0.00001 0.00001 2.05351 R15 2.62904 -0.00002 0.00000 0.00003 0.00003 2.62908 R16 2.05351 0.00000 0.00000 0.00000 0.00000 2.05351 R17 2.86302 0.00001 0.00000 0.00006 0.00006 2.86308 R18 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R19 2.86302 0.00002 0.00000 0.00006 0.00006 2.86308 R20 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R21 2.94475 -0.00003 0.00000 -0.00013 -0.00013 2.94462 R22 2.06948 0.00000 0.00000 -0.00001 -0.00001 2.06947 R23 2.07494 0.00000 0.00000 0.00001 0.00001 2.07495 R24 2.06946 0.00000 0.00000 0.00001 0.00001 2.06947 R25 2.07496 0.00000 0.00000 -0.00001 -0.00001 2.07495 R26 4.43599 0.00001 0.00000 0.00060 0.00060 4.43660 A1 1.87623 0.00000 0.00000 -0.00006 -0.00006 1.87618 A2 1.86978 0.00000 0.00000 0.00019 0.00019 1.86997 A3 2.21096 0.00000 0.00000 -0.00009 -0.00009 2.21086 A4 1.70794 0.00000 0.00000 0.00027 0.00027 1.70821 A5 2.09477 0.00000 0.00000 -0.00004 -0.00004 2.09473 A6 1.56656 0.00000 0.00000 -0.00004 -0.00004 1.56652 A7 1.87616 0.00000 0.00000 0.00002 0.00002 1.87618 A8 1.87017 0.00000 0.00000 -0.00018 -0.00018 1.86999 A9 2.21076 0.00000 0.00000 0.00010 0.00010 2.21086 A10 1.70834 0.00000 0.00000 -0.00014 -0.00014 1.70821 A11 2.09476 0.00000 0.00000 -0.00003 -0.00003 2.09473 A12 1.56642 0.00000 0.00000 0.00011 0.00011 1.56653 A13 1.87514 0.00000 0.00000 0.00000 0.00000 1.87515 A14 2.28236 0.00000 0.00000 0.00005 0.00005 2.28241 A15 2.12565 0.00000 0.00000 -0.00005 -0.00005 2.12560 A16 1.90736 0.00000 0.00000 0.00000 0.00000 1.90737 A17 1.87511 0.00000 0.00000 0.00004 0.00004 1.87515 A18 2.28249 0.00000 0.00000 -0.00007 -0.00007 2.28241 A19 2.12556 0.00000 0.00000 0.00004 0.00004 2.12560 A20 2.06831 0.00000 0.00000 0.00005 0.00005 2.06836 A21 2.09052 0.00000 0.00000 0.00001 0.00001 2.09053 A22 2.09607 0.00000 0.00000 -0.00003 -0.00003 2.09604 A23 2.06837 0.00000 0.00000 -0.00001 -0.00001 2.06836 A24 2.09055 0.00000 0.00000 -0.00002 -0.00002 2.09053 A25 2.09602 0.00000 0.00000 0.00002 0.00002 2.09603 A26 1.72754 0.00000 0.00000 0.00008 0.00008 1.72761 A27 1.64574 0.00000 0.00000 0.00028 0.00028 1.64602 A28 1.72158 0.00000 0.00000 0.00003 0.00003 1.72162 A29 2.08754 0.00000 0.00000 -0.00009 -0.00009 2.08745 A30 2.07640 0.00000 0.00000 -0.00004 -0.00004 2.07636 A31 2.03550 0.00001 0.00000 -0.00003 -0.00003 2.03547 A32 1.72778 0.00000 0.00000 -0.00015 -0.00015 1.72762 A33 1.64618 0.00000 0.00000 -0.00014 -0.00014 1.64604 A34 1.72157 0.00000 0.00000 0.00005 0.00005 1.72161 A35 2.08748 -0.00001 0.00000 -0.00004 -0.00004 2.08744 A36 2.07632 0.00000 0.00000 0.00004 0.00004 2.07636 A37 2.03536 0.00000 0.00000 0.00011 0.00011 2.03547 A38 1.96828 0.00000 0.00000 -0.00003 -0.00003 1.96825 A39 1.92914 0.00000 0.00000 0.00007 0.00007 1.92922 A40 1.86742 0.00000 0.00000 -0.00001 -0.00001 1.86741 A41 1.94087 0.00000 0.00000 -0.00005 -0.00005 1.94082 A42 1.90772 0.00000 0.00000 -0.00001 -0.00001 1.90771 A43 1.84463 0.00000 0.00000 0.00002 0.00002 1.84465 A44 1.96817 0.00001 0.00000 0.00008 0.00008 1.96825 A45 1.92917 0.00000 0.00000 0.00004 0.00004 1.92921 A46 1.86743 0.00000 0.00000 -0.00002 -0.00002 1.86741 A47 1.94090 -0.00001 0.00000 -0.00008 -0.00008 1.94083 A48 1.90774 -0.00001 0.00000 -0.00003 -0.00003 1.90771 A49 1.84465 0.00000 0.00000 0.00000 0.00000 1.84465 A50 1.80153 0.00000 0.00000 0.00014 0.00014 1.80167 A51 1.75919 0.00000 0.00000 -0.00009 -0.00009 1.75910 D1 -0.00006 0.00000 0.00000 0.00005 0.00005 0.00000 D2 1.82110 0.00000 0.00000 -0.00017 -0.00017 1.82093 D3 -2.66530 0.00000 0.00000 -0.00013 -0.00013 -2.66543 D4 -1.82063 0.00000 0.00000 -0.00030 -0.00030 -1.82093 D5 0.00052 0.00000 0.00000 -0.00052 -0.00052 0.00000 D6 1.79731 0.00000 0.00000 -0.00048 -0.00048 1.79683 D7 2.66580 0.00000 0.00000 -0.00037 -0.00037 2.66543 D8 -1.79623 0.00000 0.00000 -0.00059 -0.00059 -1.79682 D9 0.00056 0.00000 0.00000 -0.00055 -0.00055 0.00001 D10 -0.09665 0.00000 0.00000 -0.00004 -0.00004 -0.09668 D11 3.05349 0.00000 0.00000 0.00003 0.00003 3.05352 D12 1.83737 0.00000 0.00000 0.00026 0.00026 1.83763 D13 -1.29568 0.00000 0.00000 0.00033 0.00033 -1.29535 D14 -2.80014 0.00000 0.00000 0.00037 0.00037 -2.79977 D15 0.35000 0.00000 0.00000 0.00043 0.00043 0.35043 D16 0.98258 0.00000 0.00000 0.00051 0.00051 0.98309 D17 -1.12742 0.00001 0.00000 0.00053 0.00053 -1.12690 D18 3.10022 0.00000 0.00000 0.00050 0.00050 3.10071 D19 -0.95669 0.00000 0.00000 0.00042 0.00042 -0.95627 D20 -3.06669 0.00001 0.00000 0.00043 0.00043 -3.06626 D21 1.16094 0.00000 0.00000 0.00040 0.00040 1.16135 D22 -3.05627 0.00000 0.00000 0.00044 0.00044 -3.05583 D23 1.11691 0.00000 0.00000 0.00046 0.00046 1.11737 D24 -0.93864 0.00000 0.00000 0.00043 0.00043 -0.93821 D25 0.09675 0.00000 0.00000 -0.00006 -0.00006 0.09669 D26 -3.05355 0.00000 0.00000 0.00003 0.00003 -3.05352 D27 -1.83782 0.00000 0.00000 0.00018 0.00018 -1.83764 D28 1.29506 0.00000 0.00000 0.00028 0.00028 1.29534 D29 2.79962 0.00000 0.00000 0.00014 0.00014 2.79976 D30 -0.35068 0.00000 0.00000 0.00023 0.00023 -0.35045 D31 -0.98361 0.00001 0.00000 0.00052 0.00052 -0.98309 D32 1.12647 0.00000 0.00000 0.00042 0.00042 1.12689 D33 -3.10122 0.00000 0.00000 0.00051 0.00051 -3.10071 D34 0.95584 0.00000 0.00000 0.00044 0.00044 0.95627 D35 3.06592 0.00000 0.00000 0.00034 0.00034 3.06626 D36 -1.16178 0.00000 0.00000 0.00043 0.00043 -1.16135 D37 3.05541 0.00001 0.00000 0.00041 0.00041 3.05583 D38 -1.11769 0.00000 0.00000 0.00032 0.00032 -1.11737 D39 0.93780 0.00000 0.00000 0.00041 0.00041 0.93821 D40 -1.30067 0.00001 0.00000 -0.00026 -0.00026 -1.30094 D41 2.37040 0.00001 0.00000 -0.00048 -0.00048 2.36992 D42 -0.15982 0.00000 0.00000 0.00004 0.00004 -0.15978 D43 2.98953 0.00000 0.00000 -0.00005 -0.00005 2.98949 D44 0.15978 0.00000 0.00000 0.00000 0.00000 0.15978 D45 -2.98942 0.00000 0.00000 -0.00006 -0.00006 -2.98948 D46 0.00021 0.00000 0.00000 -0.00021 -0.00021 0.00000 D47 -2.88862 0.00000 0.00000 -0.00017 -0.00017 -2.88879 D48 2.88887 0.00000 0.00000 -0.00009 -0.00009 2.88878 D49 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D50 1.13152 0.00000 0.00000 -0.00019 -0.00019 1.13134 D51 -0.61785 0.00000 0.00000 0.00008 0.00008 -0.61777 D52 2.96681 0.00000 0.00000 -0.00022 -0.00022 2.96659 D53 -1.75631 0.00000 0.00000 -0.00031 -0.00031 -1.75663 D54 2.77750 0.00000 0.00000 -0.00005 -0.00005 2.77745 D55 0.07897 0.00000 0.00000 -0.00034 -0.00034 0.07863 D56 -1.13111 0.00000 0.00000 -0.00021 -0.00021 -1.13132 D57 0.61762 0.00000 0.00000 0.00014 0.00014 0.61776 D58 -2.96629 0.00000 0.00000 -0.00029 -0.00029 -2.96658 D59 1.75691 0.00000 0.00000 -0.00026 -0.00026 1.75664 D60 -2.77755 0.00000 0.00000 0.00009 0.00009 -2.77746 D61 -0.07828 0.00000 0.00000 -0.00034 -0.00034 -0.07861 D62 1.21062 0.00000 0.00000 0.00026 0.00026 1.21088 D63 -0.97412 0.00000 0.00000 0.00027 0.00027 -0.97385 D64 -2.97447 0.00000 0.00000 0.00026 0.00026 -2.97421 D65 -0.58477 0.00000 0.00000 0.00003 0.00003 -0.58475 D66 -2.76951 0.00000 0.00000 0.00004 0.00004 -2.76948 D67 1.51332 0.00000 0.00000 0.00003 0.00003 1.51335 D68 2.98905 0.00000 0.00000 0.00044 0.00044 2.98950 D69 0.80431 0.00000 0.00000 0.00045 0.00045 0.80477 D70 -1.19603 0.00000 0.00000 0.00044 0.00044 -1.19559 D71 -1.21120 0.00000 0.00000 0.00035 0.00035 -1.21085 D72 0.97355 0.00000 0.00000 0.00033 0.00033 0.97388 D73 2.97385 0.00000 0.00000 0.00039 0.00039 2.97424 D74 0.58472 0.00000 0.00000 0.00008 0.00008 0.58480 D75 2.76948 0.00000 0.00000 0.00005 0.00005 2.76953 D76 -1.51341 0.00000 0.00000 0.00011 0.00011 -1.51329 D77 -2.98982 0.00000 0.00000 0.00035 0.00035 -2.98947 D78 -0.80507 0.00000 0.00000 0.00033 0.00033 -0.80474 D79 1.19523 0.00000 0.00000 0.00039 0.00039 1.19562 D80 0.00009 0.00000 0.00000 -0.00012 -0.00012 -0.00003 D81 2.17844 0.00001 0.00000 -0.00006 -0.00006 2.17837 D82 -2.07469 0.00000 0.00000 -0.00013 -0.00013 -2.07482 D83 -2.17828 0.00000 0.00000 -0.00016 -0.00016 -2.17844 D84 0.00007 0.00001 0.00000 -0.00011 -0.00011 -0.00004 D85 2.03012 0.00000 0.00000 -0.00017 -0.00017 2.02995 D86 2.07490 0.00000 0.00000 -0.00015 -0.00015 2.07475 D87 -2.02993 0.00000 0.00000 -0.00010 -0.00010 -2.03003 D88 0.00013 0.00000 0.00000 -0.00016 -0.00016 -0.00004 D89 -0.62469 0.00000 0.00000 -0.00057 -0.00057 -0.62525 D90 1.57552 0.00000 0.00000 -0.00058 -0.00058 1.57494 D91 -2.63930 0.00000 0.00000 -0.00061 -0.00061 -2.63991 D92 -0.32135 0.00000 0.00000 0.00068 0.00068 -0.32068 Item Value Threshold Converged? Maximum Force 0.000030 0.000030 NO RMS Force 0.000005 0.000020 YES Maximum Displacement 0.001364 0.000120 NO RMS Displacement 0.000350 0.000080 NO Predicted change in Energy=-2.539521D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.612024 0.850863 0.031425 2 6 0 -1.619403 0.016516 0.513323 3 6 0 -2.741207 0.878203 0.946885 4 8 0 -2.420675 2.194176 0.592495 5 6 0 -1.090914 2.245030 0.157433 6 8 0 -3.774871 0.604134 1.495140 7 8 0 -0.533900 3.288420 -0.055246 8 6 0 -2.992968 0.237162 -1.962814 9 6 0 -1.979020 1.076944 -2.447876 10 6 0 -0.654127 0.711256 -2.232236 11 6 0 -2.627807 -0.923408 -1.288053 12 6 0 -1.393524 -1.685968 -1.724525 13 6 0 -0.267440 -0.753317 -2.263201 14 1 0 0.449258 0.642181 0.019925 15 1 0 -1.491833 -0.965499 0.948492 16 1 0 -3.393994 -1.493221 -0.767569 17 1 0 -4.014695 0.602617 -1.904763 18 1 0 -2.220707 2.088451 -2.762989 19 1 0 0.132954 1.427914 -2.454806 20 1 0 0.671870 -0.914127 -1.723652 21 1 0 -0.055692 -1.007276 -3.310249 22 1 0 -1.026613 -2.320892 -0.911183 23 1 0 -1.706435 -2.374415 -2.520622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393977 0.000000 3 C 2.317808 1.479501 0.000000 4 O 2.321748 2.321747 1.400043 0.000000 5 C 1.479499 2.317808 2.283619 1.400046 0.000000 6 O 3.493843 2.440349 1.201732 2.275269 3.418424 7 O 2.440348 3.493843 3.418423 2.275271 1.201732 8 C 3.165836 2.840180 2.990095 3.269102 3.484937 9 C 2.840198 3.165838 3.484943 3.269116 2.990115 10 C 2.268353 2.992076 3.806650 3.646759 2.872936 11 C 2.992063 2.268323 2.872909 3.646737 3.806634 12 C 3.182706 2.820894 3.940515 4.634560 4.368763 13 C 2.820893 3.182693 4.368756 4.634559 3.940515 14 H 1.081665 2.216812 3.330770 3.312559 2.227143 15 H 2.216810 1.081666 2.227145 3.312557 3.330767 16 H 3.724578 2.658790 2.998188 4.048953 4.487128 17 H 3.922834 3.453706 3.135222 3.363072 3.936834 18 H 3.453728 3.922843 3.936850 3.363099 3.135252 19 H 2.658820 3.724593 4.487147 4.048978 2.998220 20 H 2.800691 3.334680 4.689703 4.958823 4.077519 21 H 3.863802 4.255943 5.374961 5.574392 4.865593 22 H 3.334730 2.800731 4.077555 4.958861 4.689746 23 H 4.255948 3.863800 4.865581 5.574375 5.374953 6 7 8 9 10 6 O 0.000000 7 O 4.484750 0.000000 8 C 3.564195 4.358441 0.000000 9 C 4.358441 3.564221 1.403072 0.000000 10 C 4.862495 3.375725 2.401569 1.391247 0.000000 11 C 3.375693 4.862484 1.391247 2.401567 2.731121 12 C 4.613201 5.316953 2.512655 2.915429 2.559524 13 C 5.316942 4.613209 2.915439 2.512661 1.515077 14 H 4.474481 2.823975 3.993021 3.489354 2.508876 15 H 2.823975 4.474478 3.489342 3.993024 3.691922 16 H 3.108668 5.617084 2.140948 3.381025 3.809441 17 H 3.408351 4.769715 1.086671 2.159614 3.378233 18 H 4.769726 3.408389 2.159615 1.086671 2.152333 19 H 5.617098 3.108708 3.381026 2.140949 1.087489 20 H 5.695547 4.679622 3.848858 3.393536 2.158425 21 H 6.286549 5.410798 3.462917 2.964262 2.115086 22 H 4.679647 5.695593 3.393542 3.848870 3.328340 23 H 5.410778 6.286543 2.964229 3.462871 3.272902 11 12 13 14 15 11 C 0.000000 12 C 1.515078 0.000000 13 C 2.559527 1.558228 0.000000 14 H 3.691910 3.443723 2.770150 0.000000 15 H 2.508852 2.770155 3.443709 2.686021 0.000000 16 H 1.087489 2.225937 3.543969 4.466618 2.615640 17 H 2.152335 3.484343 4.001119 4.861365 4.118845 18 H 3.378233 4.001110 3.484348 4.118861 4.861374 19 H 3.809439 3.543968 2.225937 2.615667 4.466631 20 H 3.328318 2.204902 1.095115 2.347703 3.438693 21 H 3.272932 2.182874 1.098017 3.750432 4.494566 22 H 2.158429 1.095115 2.204901 3.438743 2.347746 23 H 2.115083 1.098017 2.182873 4.494579 3.750446 16 17 18 19 20 16 H 0.000000 17 H 2.463943 0.000000 18 H 4.264584 2.482468 0.000000 19 H 4.880488 4.264582 2.463941 0.000000 20 H 4.216717 4.929220 4.296824 2.512006 0.000000 21 H 4.224408 4.498983 3.817107 2.587957 1.747946 22 H 2.512003 4.296830 4.929234 4.216742 2.350306 23 H 2.587963 3.817076 4.498932 4.224381 2.902403 21 22 23 21 H 0.000000 22 H 2.902377 0.000000 23 H 2.284192 1.747946 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 -0.381792 -0.696992 -1.056051 2 6 0 -0.381788 0.696985 -1.056049 3 6 0 -1.508552 1.141808 -0.206663 4 8 0 -2.069644 0.000001 0.377778 5 6 0 -1.508555 -1.141811 -0.206664 6 8 0 -1.936779 2.242375 0.015899 7 8 0 -1.936790 -2.242374 0.015899 8 6 0 0.933943 0.701540 1.460984 9 6 0 0.933957 -0.701532 1.460992 10 6 0 1.310847 -1.365561 0.297984 11 6 0 1.310825 1.365559 0.297967 12 6 0 2.397434 0.779115 -0.579999 13 6 0 2.397430 -0.779114 -0.580010 14 1 0 -0.005459 -1.343016 -1.837733 15 1 0 -0.005457 1.343005 -1.837736 16 1 0 1.158048 2.440242 0.232021 17 1 0 0.427998 1.241237 2.256973 18 1 0 0.428023 -1.241231 2.256989 19 1 0 1.158076 -2.440246 0.232047 20 1 0 2.323968 -1.175146 -1.598361 21 1 0 3.357005 -1.142101 -0.188731 22 1 0 2.324013 1.175160 -1.598349 23 1 0 3.356995 1.142091 -0.188679 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240539 0.8477407 0.6467121 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.3688158425 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.24D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000101 0.000006 0.000025 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -612.683396769 A.U. after 7 cycles NFock= 7 Conv=0.46D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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. 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=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.76D+02 8.45D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.25D+01 6.82D-01. 69 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 6.44D-01 1.30D-01. 69 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.67D-03 1.59D-02. 69 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.18D-05 5.88D-04. 50 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.06D-08 1.65D-05. 11 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 8.01D-12 3.42D-07. 3 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 7.60D-15 1.17D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 409 with 72 vectors. Isotropic polarizability for W= 0.000000 110.24 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. Calling FoFJK, ICntrl= 100127 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 -0.000003485 0.000004551 0.000000268 2 6 -0.000003028 0.000003689 0.000000341 3 6 -0.000005490 0.000003767 -0.000004668 4 8 -0.000005995 0.000003457 -0.000007646 5 6 -0.000005576 0.000003753 -0.000004432 6 8 -0.000006217 0.000003967 -0.000006120 7 8 -0.000006283 0.000004008 -0.000006302 8 6 0.000002158 -0.000004065 -0.000003851 9 6 0.000002574 -0.000004378 -0.000003267 10 6 0.000001739 -0.000002011 0.000000888 11 6 0.000002012 -0.000002515 0.000000421 12 6 0.000004139 -0.000001882 0.000005500 13 6 0.000003897 -0.000001595 0.000005433 14 1 -0.000002920 0.000005402 0.000003220 15 1 -0.000002985 0.000005539 0.000003341 16 1 0.000001631 -0.000001745 0.000000484 17 1 0.000001376 -0.000005728 -0.000006731 18 1 0.000001379 -0.000005724 -0.000006697 19 1 0.000001580 -0.000001737 0.000000339 20 1 0.000003052 0.000000806 0.000007916 21 1 0.000006708 -0.000004300 0.000006658 22 1 0.000002973 0.000001123 0.000008242 23 1 0.000006762 -0.000004381 0.000006663 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008242 RMS 0.000004352 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000370 RMS 0.000000069 Search for a saddle point. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02220 0.00109 0.00242 0.00555 0.00927 Eigenvalues --- 0.01012 0.01213 0.01371 0.01500 0.01666 Eigenvalues --- 0.01739 0.01917 0.02060 0.02486 0.02620 Eigenvalues --- 0.02811 0.03369 0.03540 0.03868 0.04103 Eigenvalues --- 0.04214 0.04319 0.04357 0.04662 0.05175 Eigenvalues --- 0.05668 0.05826 0.06248 0.07142 0.07425 Eigenvalues --- 0.08835 0.09351 0.11541 0.11705 0.11952 Eigenvalues --- 0.13486 0.13565 0.16035 0.17908 0.22134 Eigenvalues --- 0.23083 0.24189 0.25669 0.26268 0.27302 Eigenvalues --- 0.29099 0.30449 0.32654 0.33001 0.33584 Eigenvalues --- 0.33833 0.33988 0.35711 0.35912 0.35946 Eigenvalues --- 0.36077 0.36177 0.37360 0.40679 0.42022 Eigenvalues --- 0.43903 0.90871 0.917781000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R3 R6 D3 D57 D7 1 0.56189 0.52312 -0.14462 -0.14414 0.14228 D51 D74 D65 D60 D54 1 0.14147 -0.13897 0.13217 -0.13038 0.13027 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05809 -0.09304 0.00000 -0.02220 2 R2 0.01441 -0.00305 0.00000 0.00109 3 R3 -0.29961 0.56189 0.00000 0.00242 4 R4 0.00594 -0.00198 0.00000 0.00555 5 R5 0.01285 -0.00063 0.00000 0.00927 6 R6 -0.26224 0.52312 0.00000 0.01012 7 R7 -0.00786 -0.00091 0.00000 0.01213 8 R8 0.00185 -0.00274 0.00000 0.01371 9 R9 -0.00110 -0.00004 0.00000 0.01500 10 R10 0.00288 -0.00111 0.00000 0.01666 11 R11 -0.00110 -0.00002 0.00000 0.01739 12 R12 -0.03878 0.07840 0.00000 0.01917 13 R13 0.05984 -0.07656 0.00000 0.02060 14 R14 -0.00037 0.00033 0.00000 0.02486 15 R15 0.05885 -0.07755 0.00000 0.02620 16 R16 -0.00037 0.00038 0.00000 0.02811 17 R17 0.01954 -0.00972 0.00000 0.03369 18 R18 0.00213 0.00024 0.00000 0.03540 19 R19 0.01422 -0.00960 0.00000 0.03868 20 R20 0.00213 0.00027 0.00000 0.04103 21 R21 0.01008 0.01047 0.00000 0.04214 22 R22 0.00286 0.00190 0.00000 0.04319 23 R23 -0.00134 0.00034 0.00000 0.04357 24 R24 0.00049 0.00066 0.00000 0.04662 25 R25 -0.00257 0.00047 0.00000 0.05175 26 R26 0.28855 0.06871 0.00000 0.05668 27 A1 -0.01104 0.01500 0.00000 0.05826 28 A2 0.01534 -0.01935 0.00000 0.06248 29 A3 -0.04648 0.03223 0.00000 0.07142 30 A4 0.10458 -0.05113 0.00000 0.07425 31 A5 -0.02528 0.01945 0.00000 0.08835 32 A6 0.05747 -0.06772 0.00000 0.09351 33 A7 -0.00563 0.01162 0.00000 0.11541 34 A8 -0.00512 -0.00948 0.00000 0.11705 35 A9 -0.05610 0.02894 0.00000 0.11952 36 A10 0.10654 -0.04574 0.00000 0.13486 37 A11 -0.02125 0.01981 0.00000 0.13565 38 A12 0.07549 -0.06894 0.00000 0.16035 39 A13 0.00366 -0.00223 0.00000 0.17908 40 A14 -0.00403 -0.00106 0.00000 0.22134 41 A15 0.00039 0.00338 0.00000 0.23083 42 A16 0.01174 -0.01307 0.00000 0.24189 43 A17 0.00599 -0.00320 0.00000 0.25669 44 A18 -0.00520 0.00044 0.00000 0.26268 45 A19 -0.00078 0.00288 0.00000 0.27302 46 A20 -0.01730 0.02187 0.00000 0.29099 47 A21 0.02020 -0.01730 0.00000 0.30449 48 A22 0.00580 -0.00146 0.00000 0.32654 49 A23 -0.01883 0.02306 0.00000 0.33001 50 A24 0.02062 -0.01786 0.00000 0.33584 51 A25 0.00530 -0.00148 0.00000 0.33833 52 A26 0.05439 -0.06047 0.00000 0.33988 53 A27 0.05861 -0.06095 0.00000 0.35711 54 A28 0.02861 -0.01745 0.00000 0.35912 55 A29 -0.03894 0.03578 0.00000 0.35946 56 A30 -0.01628 0.01450 0.00000 0.36077 57 A31 -0.00605 0.00995 0.00000 0.36177 58 A32 0.04351 -0.05380 0.00000 0.37360 59 A33 0.09255 -0.05966 0.00000 0.40679 60 A34 0.02212 -0.02338 0.00000 0.42022 61 A35 -0.04477 0.03549 0.00000 0.43903 62 A36 -0.01604 0.01459 0.00000 0.90871 63 A37 -0.00741 0.00918 0.00000 0.91778 64 A38 -0.02400 0.02101 0.000001000.00000 65 A39 -0.01806 0.00449 0.000001000.00000 66 A40 0.01806 -0.01738 0.000001000.00000 67 A41 0.03302 0.00332 0.000001000.00000 68 A42 -0.00434 -0.01287 0.000001000.00000 69 A43 -0.00383 -0.00127 0.000001000.00000 70 A44 -0.00963 0.01902 0.000001000.00000 71 A45 -0.00813 0.00448 0.000001000.00000 72 A46 0.00818 -0.01361 0.000001000.00000 73 A47 0.00704 0.00488 0.000001000.00000 74 A48 -0.00120 -0.01284 0.000001000.00000 75 A49 0.00483 -0.00463 0.000001000.00000 76 A50 -0.03138 0.04313 0.000001000.00000 77 A51 -0.09162 0.06698 0.000001000.00000 78 D1 -0.00007 -0.00801 0.000001000.00000 79 D2 0.11513 -0.05852 0.000001000.00000 80 D3 0.18457 -0.14462 0.000001000.00000 81 D4 -0.11918 0.05118 0.000001000.00000 82 D5 -0.00398 0.00067 0.000001000.00000 83 D6 0.06545 -0.08542 0.000001000.00000 84 D7 -0.18627 0.14228 0.000001000.00000 85 D8 -0.07107 0.09177 0.000001000.00000 86 D9 -0.00163 0.00567 0.000001000.00000 87 D10 0.01586 0.03257 0.000001000.00000 88 D11 0.01438 0.01703 0.000001000.00000 89 D12 0.07028 -0.00429 0.000001000.00000 90 D13 0.06880 -0.01982 0.000001000.00000 91 D14 0.19455 -0.11007 0.000001000.00000 92 D15 0.19308 -0.12561 0.000001000.00000 93 D16 -0.00309 0.00680 0.000001000.00000 94 D17 0.01360 -0.00499 0.000001000.00000 95 D18 0.00268 0.00058 0.000001000.00000 96 D19 -0.03543 0.01541 0.000001000.00000 97 D20 -0.01873 0.00361 0.000001000.00000 98 D21 -0.02965 0.00919 0.000001000.00000 99 D22 -0.02683 0.01027 0.000001000.00000 100 D23 -0.01013 -0.00153 0.000001000.00000 101 D24 -0.02106 0.00405 0.000001000.00000 102 D25 -0.01577 -0.01915 0.000001000.00000 103 D26 -0.01370 -0.00752 0.000001000.00000 104 D27 -0.05026 0.00583 0.000001000.00000 105 D28 -0.04819 0.01746 0.000001000.00000 106 D29 -0.19750 0.10980 0.000001000.00000 107 D30 -0.19542 0.12143 0.000001000.00000 108 D31 0.00712 -0.00873 0.000001000.00000 109 D32 -0.00976 0.00428 0.000001000.00000 110 D33 0.00587 -0.00280 0.000001000.00000 111 D34 0.04059 -0.01628 0.000001000.00000 112 D35 0.02371 -0.00328 0.000001000.00000 113 D36 0.03934 -0.01035 0.000001000.00000 114 D37 0.03906 -0.01056 0.000001000.00000 115 D38 0.02217 0.00245 0.000001000.00000 116 D39 0.03781 -0.00463 0.000001000.00000 117 D40 -0.11455 0.04414 0.000001000.00000 118 D41 0.08871 -0.10623 0.000001000.00000 119 D42 0.02462 0.04264 0.000001000.00000 120 D43 0.02280 0.03230 0.000001000.00000 121 D44 -0.02442 -0.04763 0.000001000.00000 122 D45 -0.02313 -0.03380 0.000001000.00000 123 D46 -0.02480 0.00406 0.000001000.00000 124 D47 -0.05659 -0.01207 0.000001000.00000 125 D48 0.01416 0.01757 0.000001000.00000 126 D49 -0.01763 0.00143 0.000001000.00000 127 D50 -0.01747 0.04783 0.000001000.00000 128 D51 -0.14124 0.14147 0.000001000.00000 129 D52 0.03053 -0.00846 0.000001000.00000 130 D53 -0.05869 0.03662 0.000001000.00000 131 D54 -0.18246 0.13027 0.000001000.00000 132 D55 -0.01069 -0.01967 0.000001000.00000 133 D56 0.04546 -0.04501 0.000001000.00000 134 D57 0.13730 -0.14414 0.000001000.00000 135 D58 -0.01686 0.00839 0.000001000.00000 136 D59 0.07962 -0.03125 0.000001000.00000 137 D60 0.17146 -0.13038 0.000001000.00000 138 D61 0.01729 0.02215 0.000001000.00000 139 D62 0.00892 0.03235 0.000001000.00000 140 D63 0.01320 0.00807 0.000001000.00000 141 D64 0.00710 0.01878 0.000001000.00000 142 D65 -0.08173 0.13217 0.000001000.00000 143 D66 -0.07746 0.10790 0.000001000.00000 144 D67 -0.08355 0.11861 0.000001000.00000 145 D68 0.07120 -0.01781 0.000001000.00000 146 D69 0.07547 -0.04208 0.000001000.00000 147 D70 0.06938 -0.03137 0.000001000.00000 148 D71 0.08434 -0.04765 0.000001000.00000 149 D72 0.09581 -0.02393 0.000001000.00000 150 D73 0.09209 -0.03274 0.000001000.00000 151 D74 0.18144 -0.13897 0.000001000.00000 152 D75 0.19291 -0.11525 0.000001000.00000 153 D76 0.18918 -0.12406 0.000001000.00000 154 D77 0.01174 0.00869 0.000001000.00000 155 D78 0.02320 0.03241 0.000001000.00000 156 D79 0.01948 0.02360 0.000001000.00000 157 D80 -0.06824 0.00527 0.000001000.00000 158 D81 -0.08088 0.02957 0.000001000.00000 159 D82 -0.07161 0.01898 0.000001000.00000 160 D83 -0.05172 -0.01934 0.000001000.00000 161 D84 -0.06436 0.00496 0.000001000.00000 162 D85 -0.05509 -0.00563 0.000001000.00000 163 D86 -0.06365 -0.01193 0.000001000.00000 164 D87 -0.07629 0.01236 0.000001000.00000 165 D88 -0.06703 0.00178 0.000001000.00000 166 D89 -0.03973 -0.05311 0.000001000.00000 167 D90 -0.06006 -0.01981 0.000001000.00000 168 D91 -0.05001 -0.03420 0.000001000.00000 169 D92 0.16684 -0.04703 0.000001000.00000 RFO step: Lambda0=4.284766986D-16 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000969 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63424 0.00000 0.00000 0.00000 0.00000 2.63424 R2 2.79585 0.00000 0.00000 0.00000 0.00000 2.79585 R3 4.28657 0.00000 0.00000 -0.00003 -0.00003 4.28654 R4 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R5 2.79585 0.00000 0.00000 0.00000 0.00000 2.79585 R6 4.28651 0.00000 0.00000 0.00003 0.00003 4.28654 R7 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R8 2.64570 0.00000 0.00000 0.00000 0.00000 2.64570 R9 2.27094 0.00000 0.00000 0.00000 0.00000 2.27094 R10 2.64570 0.00000 0.00000 0.00000 0.00000 2.64570 R11 2.27094 0.00000 0.00000 0.00000 0.00000 2.27094 R12 2.65142 0.00000 0.00000 0.00000 0.00000 2.65142 R13 2.62908 0.00000 0.00000 0.00000 0.00000 2.62908 R14 2.05351 0.00000 0.00000 0.00000 0.00000 2.05351 R15 2.62908 0.00000 0.00000 0.00000 0.00000 2.62908 R16 2.05351 0.00000 0.00000 0.00000 0.00000 2.05351 R17 2.86308 0.00000 0.00000 0.00000 0.00000 2.86308 R18 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R19 2.86308 0.00000 0.00000 0.00000 0.00000 2.86308 R20 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R21 2.94462 0.00000 0.00000 0.00000 0.00000 2.94462 R22 2.06947 0.00000 0.00000 0.00000 0.00000 2.06947 R23 2.07495 0.00000 0.00000 0.00000 0.00000 2.07495 R24 2.06947 0.00000 0.00000 0.00000 0.00000 2.06947 R25 2.07495 0.00000 0.00000 0.00000 0.00000 2.07495 R26 4.43660 0.00000 0.00000 -0.00004 -0.00004 4.43656 A1 1.87618 0.00000 0.00000 0.00000 0.00000 1.87618 A2 1.86997 0.00000 0.00000 0.00001 0.00001 1.86998 A3 2.21086 0.00000 0.00000 0.00000 0.00000 2.21086 A4 1.70821 0.00000 0.00000 0.00000 0.00000 1.70821 A5 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A6 1.56652 0.00000 0.00000 0.00000 0.00000 1.56653 A7 1.87618 0.00000 0.00000 0.00000 0.00000 1.87618 A8 1.86999 0.00000 0.00000 -0.00001 -0.00001 1.86998 A9 2.21086 0.00000 0.00000 0.00000 0.00000 2.21086 A10 1.70821 0.00000 0.00000 0.00000 0.00000 1.70821 A11 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A12 1.56653 0.00000 0.00000 0.00000 0.00000 1.56653 A13 1.87515 0.00000 0.00000 0.00000 0.00000 1.87515 A14 2.28241 0.00000 0.00000 0.00000 0.00000 2.28241 A15 2.12560 0.00000 0.00000 0.00000 0.00000 2.12560 A16 1.90737 0.00000 0.00000 0.00000 0.00000 1.90737 A17 1.87515 0.00000 0.00000 0.00000 0.00000 1.87515 A18 2.28241 0.00000 0.00000 0.00000 0.00000 2.28241 A19 2.12560 0.00000 0.00000 0.00000 0.00000 2.12560 A20 2.06836 0.00000 0.00000 0.00000 0.00000 2.06836 A21 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A22 2.09604 0.00000 0.00000 0.00000 0.00000 2.09603 A23 2.06836 0.00000 0.00000 0.00000 0.00000 2.06836 A24 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A25 2.09603 0.00000 0.00000 0.00000 0.00000 2.09603 A26 1.72761 0.00000 0.00000 0.00000 0.00000 1.72762 A27 1.64602 0.00000 0.00000 0.00001 0.00001 1.64603 A28 1.72162 0.00000 0.00000 0.00000 0.00000 1.72161 A29 2.08745 0.00000 0.00000 0.00000 0.00000 2.08744 A30 2.07636 0.00000 0.00000 0.00000 0.00000 2.07636 A31 2.03547 0.00000 0.00000 0.00000 0.00000 2.03547 A32 1.72762 0.00000 0.00000 0.00000 0.00000 1.72762 A33 1.64604 0.00000 0.00000 -0.00001 -0.00001 1.64603 A34 1.72161 0.00000 0.00000 0.00000 0.00000 1.72161 A35 2.08744 0.00000 0.00000 0.00000 0.00000 2.08744 A36 2.07636 0.00000 0.00000 0.00000 0.00000 2.07636 A37 2.03547 0.00000 0.00000 0.00000 0.00000 2.03547 A38 1.96825 0.00000 0.00000 0.00000 0.00000 1.96825 A39 1.92922 0.00000 0.00000 0.00000 0.00000 1.92922 A40 1.86741 0.00000 0.00000 0.00000 0.00000 1.86741 A41 1.94082 0.00000 0.00000 0.00000 0.00000 1.94082 A42 1.90771 0.00000 0.00000 0.00000 0.00000 1.90771 A43 1.84465 0.00000 0.00000 0.00000 0.00000 1.84465 A44 1.96825 0.00000 0.00000 0.00000 0.00000 1.96825 A45 1.92921 0.00000 0.00000 0.00000 0.00000 1.92922 A46 1.86741 0.00000 0.00000 0.00000 0.00000 1.86741 A47 1.94083 0.00000 0.00000 0.00000 0.00000 1.94082 A48 1.90771 0.00000 0.00000 0.00000 0.00000 1.90771 A49 1.84465 0.00000 0.00000 0.00000 0.00000 1.84465 A50 1.80167 0.00000 0.00000 0.00000 0.00000 1.80167 A51 1.75910 0.00000 0.00000 0.00002 0.00002 1.75912 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 1.82093 0.00000 0.00000 0.00000 0.00000 1.82093 D3 -2.66543 0.00000 0.00000 0.00000 0.00000 -2.66543 D4 -1.82093 0.00000 0.00000 0.00000 0.00000 -1.82093 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 1.79683 0.00000 0.00000 0.00000 0.00000 1.79682 D7 2.66543 0.00000 0.00000 0.00000 0.00000 2.66543 D8 -1.79682 0.00000 0.00000 0.00000 0.00000 -1.79682 D9 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D10 -0.09668 0.00000 0.00000 0.00000 0.00000 -0.09669 D11 3.05352 0.00000 0.00000 0.00000 0.00000 3.05352 D12 1.83763 0.00000 0.00000 0.00000 0.00000 1.83764 D13 -1.29535 0.00000 0.00000 0.00001 0.00001 -1.29535 D14 -2.79977 0.00000 0.00000 0.00000 0.00000 -2.79976 D15 0.35043 0.00000 0.00000 0.00001 0.00001 0.35044 D16 0.98309 0.00000 0.00000 0.00000 0.00000 0.98309 D17 -1.12690 0.00000 0.00000 0.00000 0.00000 -1.12690 D18 3.10071 0.00000 0.00000 0.00000 0.00000 3.10071 D19 -0.95627 0.00000 0.00000 0.00000 0.00000 -0.95627 D20 -3.06626 0.00000 0.00000 0.00000 0.00000 -3.06626 D21 1.16135 0.00000 0.00000 0.00000 0.00000 1.16135 D22 -3.05583 0.00000 0.00000 0.00000 0.00000 -3.05583 D23 1.11737 0.00000 0.00000 0.00000 0.00000 1.11737 D24 -0.93821 0.00000 0.00000 0.00000 0.00000 -0.93821 D25 0.09669 0.00000 0.00000 0.00000 0.00000 0.09669 D26 -3.05352 0.00000 0.00000 0.00000 0.00000 -3.05352 D27 -1.83764 0.00000 0.00000 0.00000 0.00000 -1.83764 D28 1.29534 0.00000 0.00000 0.00001 0.00001 1.29535 D29 2.79976 0.00000 0.00000 0.00000 0.00000 2.79976 D30 -0.35045 0.00000 0.00000 0.00001 0.00001 -0.35044 D31 -0.98309 0.00000 0.00000 0.00000 0.00000 -0.98309 D32 1.12689 0.00000 0.00000 0.00000 0.00000 1.12690 D33 -3.10071 0.00000 0.00000 0.00000 0.00000 -3.10071 D34 0.95627 0.00000 0.00000 0.00000 0.00000 0.95627 D35 3.06626 0.00000 0.00000 0.00000 0.00000 3.06626 D36 -1.16135 0.00000 0.00000 0.00000 0.00000 -1.16135 D37 3.05583 0.00000 0.00000 0.00000 0.00000 3.05583 D38 -1.11737 0.00000 0.00000 0.00000 0.00000 -1.11737 D39 0.93821 0.00000 0.00000 0.00000 0.00000 0.93821 D40 -1.30094 0.00000 0.00000 0.00001 0.00001 -1.30092 D41 2.36992 0.00000 0.00000 0.00000 0.00000 2.36992 D42 -0.15978 0.00000 0.00000 0.00000 0.00000 -0.15978 D43 2.98949 0.00000 0.00000 0.00000 0.00000 2.98948 D44 0.15978 0.00000 0.00000 0.00000 0.00000 0.15978 D45 -2.98948 0.00000 0.00000 0.00000 0.00000 -2.98948 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 -2.88879 0.00000 0.00000 0.00000 0.00000 -2.88878 D48 2.88878 0.00000 0.00000 0.00000 0.00000 2.88878 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 1.13134 0.00000 0.00000 -0.00001 -0.00001 1.13133 D51 -0.61777 0.00000 0.00000 0.00001 0.00001 -0.61776 D52 2.96659 0.00000 0.00000 -0.00001 -0.00001 2.96659 D53 -1.75663 0.00000 0.00000 -0.00001 -0.00001 -1.75664 D54 2.77745 0.00000 0.00000 0.00001 0.00001 2.77746 D55 0.07863 0.00000 0.00000 -0.00001 -0.00001 0.07862 D56 -1.13132 0.00000 0.00000 -0.00001 -0.00001 -1.13133 D57 0.61776 0.00000 0.00000 0.00001 0.00001 0.61776 D58 -2.96658 0.00000 0.00000 -0.00001 -0.00001 -2.96659 D59 1.75664 0.00000 0.00000 -0.00001 -0.00001 1.75664 D60 -2.77746 0.00000 0.00000 0.00001 0.00001 -2.77746 D61 -0.07861 0.00000 0.00000 -0.00001 -0.00001 -0.07862 D62 1.21088 0.00000 0.00000 -0.00002 -0.00002 1.21087 D63 -0.97385 0.00000 0.00000 -0.00002 -0.00002 -0.97386 D64 -2.97421 0.00000 0.00000 -0.00002 -0.00002 -2.97422 D65 -0.58475 0.00000 0.00000 -0.00002 -0.00002 -0.58477 D66 -2.76948 0.00000 0.00000 -0.00003 -0.00003 -2.76950 D67 1.51335 0.00000 0.00000 -0.00003 -0.00003 1.51332 D68 2.98950 0.00000 0.00000 -0.00001 -0.00001 2.98948 D69 0.80477 0.00000 0.00000 -0.00001 -0.00001 0.80476 D70 -1.19559 0.00000 0.00000 -0.00001 -0.00001 -1.19560 D71 -1.21085 0.00000 0.00000 -0.00002 -0.00002 -1.21087 D72 0.97388 0.00000 0.00000 -0.00002 -0.00002 0.97386 D73 2.97424 0.00000 0.00000 -0.00002 -0.00002 2.97422 D74 0.58480 0.00000 0.00000 -0.00002 -0.00002 0.58477 D75 2.76953 0.00000 0.00000 -0.00003 -0.00003 2.76950 D76 -1.51329 0.00000 0.00000 -0.00003 -0.00003 -1.51332 D77 -2.98947 0.00000 0.00000 -0.00001 -0.00001 -2.98948 D78 -0.80474 0.00000 0.00000 -0.00001 -0.00001 -0.80475 D79 1.19562 0.00000 0.00000 -0.00001 -0.00001 1.19561 D80 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D81 2.17837 0.00000 0.00000 0.00004 0.00004 2.17841 D82 -2.07482 0.00000 0.00000 0.00003 0.00003 -2.07479 D83 -2.17844 0.00000 0.00000 0.00004 0.00004 -2.17841 D84 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D85 2.02995 0.00000 0.00000 0.00004 0.00004 2.02999 D86 2.07475 0.00000 0.00000 0.00004 0.00004 2.07478 D87 -2.03003 0.00000 0.00000 0.00004 0.00004 -2.02999 D88 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D89 -0.62525 0.00000 0.00000 0.00001 0.00001 -0.62525 D90 1.57494 0.00000 0.00000 0.00000 0.00000 1.57494 D91 -2.63991 0.00000 0.00000 0.00000 0.00000 -2.63991 D92 -0.32068 0.00000 0.00000 -0.00001 -0.00001 -0.32069 Item Value Threshold Converged? Maximum Force 0.000000 0.000030 YES RMS Force 0.000000 0.000020 YES Maximum Displacement 0.000044 0.000120 YES RMS Displacement 0.000010 0.000080 YES Predicted change in Energy=-2.475724D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.394 1.3356 1.5394 -DE/DX = 0.0 ! ! R2 R(1,5) 1.4795 1.4912 1.521 -DE/DX = 0.0 ! ! R3 R(1,10) 2.2684 2.2041 1.5595 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0817 1.0822 1.0959 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4795 1.4912 1.521 -DE/DX = 0.0 ! ! R6 R(2,11) 2.2683 2.1666 1.5595 -DE/DX = 0.0 ! ! R7 R(2,15) 1.0817 1.0822 1.0959 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4 1.3937 1.3902 -DE/DX = 0.0 ! ! R9 R(3,6) 1.2017 1.1978 1.1976 -DE/DX = 0.0 ! ! R10 R(4,5) 1.4 1.3937 1.3902 -DE/DX = 0.0 ! ! R11 R(5,7) 1.2017 1.1978 1.1976 -DE/DX = 0.0 ! ! R12 R(8,9) 1.4031 1.4673 1.3393 -DE/DX = 0.0 ! ! R13 R(8,11) 1.3912 1.3433 1.513 -DE/DX = 0.0 ! ! R14 R(8,17) 1.0867 1.0878 1.0862 -DE/DX = 0.0 ! ! R15 R(9,10) 1.3912 1.3433 1.513 -DE/DX = 0.0 ! ! R16 R(9,18) 1.0867 1.0878 1.0862 -DE/DX = 0.0 ! ! R17 R(10,13) 1.5151 1.5121 1.5554 -DE/DX = 0.0 ! ! R18 R(10,19) 1.0875 1.0879 1.0927 -DE/DX = 0.0 ! ! R19 R(11,12) 1.5151 1.5121 1.5554 -DE/DX = 0.0 ! ! R20 R(11,16) 1.0875 1.0879 1.0927 -DE/DX = 0.0 ! ! R21 R(12,13) 1.5582 1.5399 1.5568 -DE/DX = 0.0 ! ! R22 R(12,22) 1.0951 1.1036 1.0968 -DE/DX = 0.0 ! ! R23 R(12,23) 1.098 1.0964 1.0942 -DE/DX = 0.0 ! ! R24 R(13,20) 1.0951 1.0964 1.0968 -DE/DX = 0.0 ! ! R25 R(13,21) 1.098 1.1036 1.0942 -DE/DX = 0.0 ! ! R26 R(15,22) 2.3477 0.9462 2.4872 -DE/DX = 0.0 ! ! A1 A(2,1,5) 107.4971 108.1346 104.4325 -DE/DX = 0.0 ! ! A2 A(2,1,10) 107.1416 104.7463 109.7712 -DE/DX = 0.0 ! ! A3 A(2,1,14) 126.6731 129.8201 112.9524 -DE/DX = 0.0 ! ! A4 A(5,1,10) 97.8732 66.7621 112.4434 -DE/DX = 0.0 ! ! A5 A(5,1,14) 120.0192 122.0453 107.9344 -DE/DX = 0.0 ! ! A6 A(10,1,14) 89.7552 95.2697 109.2773 -DE/DX = 0.0 ! ! A7 A(1,2,3) 107.497 108.1346 104.4325 -DE/DX = 0.0 ! ! A8 A(1,2,11) 107.1424 115.9989 109.7712 -DE/DX = 0.0 ! ! A9 A(1,2,15) 126.6729 129.82 112.9524 -DE/DX = 0.0 ! ! A10 A(3,2,11) 97.873 66.1398 112.4434 -DE/DX = 0.0 ! ! A11 A(3,2,15) 120.0191 122.0454 107.9344 -DE/DX = 0.0 ! ! A12 A(11,2,15) 89.7553 86.3273 109.2773 -DE/DX = 0.0 ! ! A13 A(2,3,4) 107.438 107.5561 109.8324 -DE/DX = 0.0 ! ! A14 A(2,3,6) 130.7724 129.7372 128.6309 -DE/DX = 0.0 ! ! A15 A(4,3,6) 121.7878 122.7067 121.5362 -DE/DX = 0.0 ! ! A16 A(3,4,5) 109.284 108.6188 111.4526 -DE/DX = 0.0 ! ! A17 A(1,5,4) 107.438 107.5559 109.8324 -DE/DX = 0.0 ! ! A18 A(1,5,7) 130.7726 129.7378 128.6309 -DE/DX = 0.0 ! ! A19 A(4,5,7) 121.7877 122.7063 121.5362 -DE/DX = 0.0 ! ! A20 A(9,8,11) 118.5083 120.7174 114.5062 -DE/DX = 0.0 ! ! A21 A(9,8,17) 119.7788 118.5454 124.0878 -DE/DX = 0.0 ! ! A22 A(11,8,17) 120.094 120.7269 121.4059 -DE/DX = 0.0 ! ! A23 A(8,9,10) 118.5084 120.7175 114.5061 -DE/DX = 0.0 ! ! A24 A(8,9,18) 119.7788 118.5454 124.0878 -DE/DX = 0.0 ! ! A25 A(10,9,18) 120.0938 120.7269 121.4059 -DE/DX = 0.0 ! ! A26 A(1,10,9) 98.985 88.0126 108.2628 -DE/DX = 0.0 ! ! A27 A(1,10,13) 94.3099 80.6574 106.3753 -DE/DX = 0.0 ! ! A28 A(1,10,19) 98.6413 104.8332 109.6807 -DE/DX = 0.0 ! ! A29 A(9,10,13) 119.602 120.417 108.1158 -DE/DX = 0.0 ! ! A30 A(9,10,19) 118.9666 120.8025 112.6556 -DE/DX = 0.0 ! ! A31 A(13,10,19) 116.6237 118.6587 111.5043 -DE/DX = 0.0 ! ! A32 A(2,11,8) 98.9854 90.8074 108.2628 -DE/DX = 0.0 ! ! A33 A(2,11,12) 94.3111 59.6293 106.3753 -DE/DX = 0.0 ! ! A34 A(2,11,16) 98.6411 115.997 109.6807 -DE/DX = 0.0 ! ! A35 A(8,11,12) 119.6015 120.4171 108.1158 -DE/DX = 0.0 ! ! A36 A(8,11,16) 118.9665 120.8025 112.6556 -DE/DX = 0.0 ! ! A37 A(12,11,16) 116.6237 118.6586 111.5043 -DE/DX = 0.0 ! ! A38 A(11,12,13) 112.7726 111.9151 109.4839 -DE/DX = 0.0 ! ! A39 A(11,12,22) 110.5361 108.4279 109.5033 -DE/DX = 0.0 ! ! A40 A(11,12,23) 106.9947 110.8669 109.0199 -DE/DX = 0.0 ! ! A41 A(13,12,22) 111.201 109.5336 110.965 -DE/DX = 0.0 ! ! A42 A(13,12,23) 109.3039 109.9381 110.8541 -DE/DX = 0.0 ! ! A43 A(22,12,23) 105.6908 105.9658 106.9613 -DE/DX = 0.0 ! ! A44 A(10,13,12) 112.7725 111.9153 109.4838 -DE/DX = 0.0 ! ! A45 A(10,13,20) 110.5359 110.867 109.5034 -DE/DX = 0.0 ! ! A46 A(10,13,21) 106.9949 108.4279 109.0199 -DE/DX = 0.0 ! ! A47 A(12,13,20) 111.2011 109.9381 110.965 -DE/DX = 0.0 ! ! A48 A(12,13,21) 109.304 109.5333 110.854 -DE/DX = 0.0 ! ! A49 A(20,13,21) 105.6907 105.9658 106.9614 -DE/DX = 0.0 ! ! A50 A(2,15,22) 103.2278 73.7921 89.6693 -DE/DX = 0.0 ! ! A51 A(12,22,15) 100.7891 129.3645 90.6596 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -0.0002 0.0 0.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,11) 104.3316 71.7091 120.758 -DE/DX = 0.0 ! ! D3 D(5,1,2,15) -152.7177 -180.0 -117.0193 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) -104.3319 -69.9337 -120.7581 -DE/DX = 0.0 ! ! D5 D(10,1,2,11) -0.0001 1.7754 -0.0001 -DE/DX = 0.0 ! ! D6 D(10,1,2,15) 102.9506 110.0663 122.2226 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) 152.7181 180.0 117.0192 -DE/DX = 0.0 ! ! D8 D(14,1,2,11) -102.9501 -108.2909 -122.2227 -DE/DX = 0.0 ! ! D9 D(14,1,2,15) 0.0006 0.0 -0.0001 -DE/DX = 0.0 ! ! D10 D(2,1,5,4) -5.5396 0.0 0.7902 -DE/DX = 0.0 ! ! D11 D(2,1,5,7) 174.9537 -180.0 -178.9663 -DE/DX = 0.0 ! ! D12 D(10,1,5,4) 105.2886 98.6768 119.7513 -DE/DX = 0.0 ! ! D13 D(10,1,5,7) -74.2182 -81.3232 -60.0052 -DE/DX = 0.0 ! ! D14 D(14,1,5,4) -160.4149 180.0 -119.6431 -DE/DX = 0.0 ! ! D15 D(14,1,5,7) 20.0784 0.0 60.6004 -DE/DX = 0.0 ! ! D16 D(2,1,10,9) 56.327 56.3619 54.3542 -DE/DX = 0.0 ! ! D17 D(2,1,10,13) -64.5665 -64.9109 -61.6377 -DE/DX = 0.0 ! ! D18 D(2,1,10,19) 177.6577 177.752 177.6402 -DE/DX = 0.0 ! ! D19 D(5,1,10,9) -54.7903 -47.3623 -61.433 -DE/DX = 0.0 ! ! D20 D(5,1,10,13) -175.6838 -168.6351 -177.425 -DE/DX = 0.0 ! ! D21 D(5,1,10,19) 66.5404 74.0278 61.8529 -DE/DX = 0.0 ! ! D22 D(14,1,10,9) -175.0861 -170.0651 178.7377 -DE/DX = 0.0 ! ! D23 D(14,1,10,13) 64.0204 68.6621 62.7457 -DE/DX = 0.0 ! ! D24 D(14,1,10,19) -53.7554 -48.675 -57.9764 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) 5.5399 0.0 -0.7901 -DE/DX = 0.0 ! ! D26 D(1,2,3,6) -174.9537 180.0 178.9663 -DE/DX = 0.0 ! ! D27 D(11,2,3,4) -105.289 -111.0699 -119.7513 -DE/DX = 0.0 ! ! D28 D(11,2,3,6) 74.2175 68.9301 60.0051 -DE/DX = 0.0 ! ! D29 D(15,2,3,4) 160.4144 180.0 119.6431 -DE/DX = 0.0 ! ! D30 D(15,2,3,6) -20.0792 0.0 -60.6005 -DE/DX = 0.0 ! ! D31 D(1,2,11,8) -56.3271 -56.9512 -54.3541 -DE/DX = 0.0 ! ! D32 D(1,2,11,12) 64.5662 68.4023 61.6377 -DE/DX = 0.0 ! ! D33 D(1,2,11,16) -177.6577 177.8331 -177.6402 -DE/DX = 0.0 ! ! D34 D(3,2,11,8) 54.7903 42.4263 61.4331 -DE/DX = 0.0 ! ! D35 D(3,2,11,12) 175.6836 167.7798 177.425 -DE/DX = 0.0 ! ! D36 D(3,2,11,16) -66.5403 -82.7894 -61.8529 -DE/DX = 0.0 ! ! D37 D(15,2,11,8) 175.0861 169.9985 -178.7376 -DE/DX = 0.0 ! ! D38 D(15,2,11,12) -64.0206 -64.648 -62.7457 -DE/DX = 0.0 ! ! D39 D(15,2,11,16) 53.7555 44.7828 57.9764 -DE/DX = 0.0 ! ! D40 D(1,2,15,22) -74.5382 -52.1313 -89.4844 -DE/DX = 0.0 ! ! D41 D(3,2,15,22) 135.7864 127.8687 155.5827 -DE/DX = 0.0 ! ! D42 D(2,3,4,5) -9.1549 0.0 1.3589 -DE/DX = 0.0 ! ! D43 D(6,3,4,5) 171.2849 180.0 -178.4178 -DE/DX = 0.0 ! ! D44 D(3,4,5,1) 9.1547 0.0 -1.359 -DE/DX = 0.0 ! ! D45 D(3,4,5,7) -171.2847 180.0 178.4179 -DE/DX = 0.0 ! ! D46 D(11,8,9,10) -0.0002 13.7487 0.0 -DE/DX = 0.0 ! ! D47 D(11,8,9,18) -165.5153 -167.4074 179.8656 -DE/DX = 0.0 ! ! D48 D(17,8,9,10) 165.515 -167.4076 -179.8657 -DE/DX = 0.0 ! ! D49 D(17,8,9,18) -0.0001 11.4362 -0.0001 -DE/DX = 0.0 ! ! D50 D(9,8,11,2) 64.8207 56.6363 57.1866 -DE/DX = 0.0 ! ! D51 D(9,8,11,12) -35.3955 1.9514 -57.6686 -DE/DX = 0.0 ! ! D52 D(9,8,11,16) 169.9733 177.8855 178.6556 -DE/DX = 0.0 ! ! D53 D(17,8,11,2) -100.6474 -122.182 -122.9437 -DE/DX = 0.0 ! ! D54 D(17,8,11,12) 159.1364 -176.8669 122.2011 -DE/DX = 0.0 ! ! D55 D(17,8,11,16) 4.5051 -0.9327 -1.4747 -DE/DX = 0.0 ! ! D56 D(8,9,10,1) -64.8198 -76.0002 -57.1867 -DE/DX = 0.0 ! ! D57 D(8,9,10,13) 35.3948 1.9516 57.6685 -DE/DX = 0.0 ! ! D58 D(8,9,10,19) -169.9723 177.8862 -178.6556 -DE/DX = 0.0 ! ! D59 D(18,9,10,1) 100.6483 105.1812 122.9437 -DE/DX = 0.0 ! ! D60 D(18,9,10,13) -159.137 -176.8669 -122.2011 -DE/DX = 0.0 ! ! D61 D(18,9,10,19) -4.5042 -0.9323 1.4748 -DE/DX = 0.0 ! ! D62 D(1,10,13,12) 69.3785 52.0627 61.4487 -DE/DX = 0.0 ! ! D63 D(1,10,13,20) -55.7972 -71.0801 -60.418 -DE/DX = 0.0 ! ! D64 D(1,10,13,21) -170.4094 172.9883 -177.1265 -DE/DX = 0.0 ! ! D65 D(9,10,13,12) -33.5036 -30.0431 -54.6421 -DE/DX = 0.0 ! ! D66 D(9,10,13,20) -158.6794 -153.186 -176.5087 -DE/DX = 0.0 ! ! D67 D(9,10,13,21) 86.7085 90.8825 66.7828 -DE/DX = 0.0 ! ! D68 D(19,10,13,12) 171.2855 153.9362 -179.0097 -DE/DX = 0.0 ! ! D69 D(19,10,13,20) 46.1098 30.7934 59.1236 -DE/DX = 0.0 ! ! D70 D(19,10,13,21) -68.5024 -85.1382 -57.5849 -DE/DX = 0.0 ! ! D71 D(2,11,12,13) -69.3767 -101.0708 -61.4486 -DE/DX = 0.0 ! ! D72 D(2,11,12,22) 55.7992 19.8551 60.4181 -DE/DX = 0.0 ! ! D73 D(2,11,12,23) 170.4114 135.7866 177.1264 -DE/DX = 0.0 ! ! D74 D(8,11,12,13) 33.5065 -30.0428 54.6421 -DE/DX = 0.0 ! ! D75 D(8,11,12,22) 158.6824 90.883 176.5088 -DE/DX = 0.0 ! ! D76 D(8,11,12,23) -86.7054 -153.1854 -66.7829 -DE/DX = 0.0 ! ! D77 D(16,11,12,13) -171.2842 153.9369 179.0098 -DE/DX = 0.0 ! ! D78 D(16,11,12,22) -46.1083 -85.1372 -59.1235 -DE/DX = 0.0 ! ! D79 D(16,11,12,23) 68.5039 30.7943 57.5848 -DE/DX = 0.0 ! ! D80 D(11,12,13,10) -0.0019 42.1467 0.0 -DE/DX = 0.0 ! ! D81 D(11,12,13,20) 124.8116 165.8134 120.9848 -DE/DX = 0.0 ! ! D82 D(11,12,13,21) -118.8784 -78.1361 -120.3118 -DE/DX = 0.0 ! ! D83 D(22,12,13,10) -124.8157 -78.1362 -120.9849 -DE/DX = 0.0 ! ! D84 D(22,12,13,20) -0.0022 45.5305 -0.0001 -DE/DX = 0.0 ! ! D85 D(22,12,13,21) 116.3078 161.581 118.7033 -DE/DX = 0.0 ! ! D86 D(23,12,13,10) 118.8744 165.8131 120.3118 -DE/DX = 0.0 ! ! D87 D(23,12,13,20) -116.3122 -70.5202 -118.7033 -DE/DX = 0.0 ! ! D88 D(23,12,13,21) -0.0022 45.5304 0.0 -DE/DX = 0.0 ! ! D89 D(11,12,22,15) -35.8244 31.5556 -30.5796 -DE/DX = 0.0 ! ! D90 D(13,12,22,15) 90.2372 153.943 90.3939 -DE/DX = 0.0 ! ! D91 D(23,12,22,15) -151.2557 -87.512 -148.5802 -DE/DX = 0.0 ! ! D92 D(2,15,22,12) -18.3733 -91.716 -1.9901 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.612024 0.850863 0.031425 2 6 0 -1.619403 0.016516 0.513323 3 6 0 -2.741207 0.878203 0.946885 4 8 0 -2.420675 2.194176 0.592495 5 6 0 -1.090914 2.245030 0.157433 6 8 0 -3.774871 0.604134 1.495140 7 8 0 -0.533900 3.288420 -0.055246 8 6 0 -2.992968 0.237162 -1.962814 9 6 0 -1.979020 1.076944 -2.447876 10 6 0 -0.654127 0.711256 -2.232236 11 6 0 -2.627807 -0.923408 -1.288053 12 6 0 -1.393524 -1.685968 -1.724525 13 6 0 -0.267440 -0.753317 -2.263201 14 1 0 0.449258 0.642181 0.019925 15 1 0 -1.491833 -0.965499 0.948492 16 1 0 -3.393994 -1.493221 -0.767569 17 1 0 -4.014695 0.602617 -1.904763 18 1 0 -2.220707 2.088451 -2.762989 19 1 0 0.132954 1.427914 -2.454806 20 1 0 0.671870 -0.914127 -1.723652 21 1 0 -0.055692 -1.007276 -3.310249 22 1 0 -1.026613 -2.320892 -0.911183 23 1 0 -1.706435 -2.374415 -2.520622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393977 0.000000 3 C 2.317808 1.479501 0.000000 4 O 2.321748 2.321747 1.400043 0.000000 5 C 1.479499 2.317808 2.283619 1.400046 0.000000 6 O 3.493843 2.440349 1.201732 2.275269 3.418424 7 O 2.440348 3.493843 3.418423 2.275271 1.201732 8 C 3.165836 2.840180 2.990095 3.269102 3.484937 9 C 2.840198 3.165838 3.484943 3.269116 2.990115 10 C 2.268353 2.992076 3.806650 3.646759 2.872936 11 C 2.992063 2.268323 2.872909 3.646737 3.806634 12 C 3.182706 2.820894 3.940515 4.634560 4.368763 13 C 2.820893 3.182693 4.368756 4.634559 3.940515 14 H 1.081665 2.216812 3.330770 3.312559 2.227143 15 H 2.216810 1.081666 2.227145 3.312557 3.330767 16 H 3.724578 2.658790 2.998188 4.048953 4.487128 17 H 3.922834 3.453706 3.135222 3.363072 3.936834 18 H 3.453728 3.922843 3.936850 3.363099 3.135252 19 H 2.658820 3.724593 4.487147 4.048978 2.998220 20 H 2.800691 3.334680 4.689703 4.958823 4.077519 21 H 3.863802 4.255943 5.374961 5.574392 4.865593 22 H 3.334730 2.800731 4.077555 4.958861 4.689746 23 H 4.255948 3.863800 4.865581 5.574375 5.374953 6 7 8 9 10 6 O 0.000000 7 O 4.484750 0.000000 8 C 3.564195 4.358441 0.000000 9 C 4.358441 3.564221 1.403072 0.000000 10 C 4.862495 3.375725 2.401569 1.391247 0.000000 11 C 3.375693 4.862484 1.391247 2.401567 2.731121 12 C 4.613201 5.316953 2.512655 2.915429 2.559524 13 C 5.316942 4.613209 2.915439 2.512661 1.515077 14 H 4.474481 2.823975 3.993021 3.489354 2.508876 15 H 2.823975 4.474478 3.489342 3.993024 3.691922 16 H 3.108668 5.617084 2.140948 3.381025 3.809441 17 H 3.408351 4.769715 1.086671 2.159614 3.378233 18 H 4.769726 3.408389 2.159615 1.086671 2.152333 19 H 5.617098 3.108708 3.381026 2.140949 1.087489 20 H 5.695547 4.679622 3.848858 3.393536 2.158425 21 H 6.286549 5.410798 3.462917 2.964262 2.115086 22 H 4.679647 5.695593 3.393542 3.848870 3.328340 23 H 5.410778 6.286543 2.964229 3.462871 3.272902 11 12 13 14 15 11 C 0.000000 12 C 1.515078 0.000000 13 C 2.559527 1.558228 0.000000 14 H 3.691910 3.443723 2.770150 0.000000 15 H 2.508852 2.770155 3.443709 2.686021 0.000000 16 H 1.087489 2.225937 3.543969 4.466618 2.615640 17 H 2.152335 3.484343 4.001119 4.861365 4.118845 18 H 3.378233 4.001110 3.484348 4.118861 4.861374 19 H 3.809439 3.543968 2.225937 2.615667 4.466631 20 H 3.328318 2.204902 1.095115 2.347703 3.438693 21 H 3.272932 2.182874 1.098017 3.750432 4.494566 22 H 2.158429 1.095115 2.204901 3.438743 2.347746 23 H 2.115083 1.098017 2.182873 4.494579 3.750446 16 17 18 19 20 16 H 0.000000 17 H 2.463943 0.000000 18 H 4.264584 2.482468 0.000000 19 H 4.880488 4.264582 2.463941 0.000000 20 H 4.216717 4.929220 4.296824 2.512006 0.000000 21 H 4.224408 4.498983 3.817107 2.587957 1.747946 22 H 2.512003 4.296830 4.929234 4.216742 2.350306 23 H 2.587963 3.817076 4.498932 4.224381 2.902403 21 22 23 21 H 0.000000 22 H 2.902377 0.000000 23 H 2.284192 1.747946 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 -0.381792 -0.696992 -1.056051 2 6 0 -0.381788 0.696985 -1.056049 3 6 0 -1.508552 1.141808 -0.206663 4 8 0 -2.069644 0.000001 0.377778 5 6 0 -1.508555 -1.141811 -0.206664 6 8 0 -1.936779 2.242375 0.015899 7 8 0 -1.936790 -2.242374 0.015899 8 6 0 0.933943 0.701540 1.460984 9 6 0 0.933957 -0.701532 1.460992 10 6 0 1.310847 -1.365561 0.297984 11 6 0 1.310825 1.365559 0.297967 12 6 0 2.397434 0.779115 -0.579999 13 6 0 2.397430 -0.779114 -0.580010 14 1 0 -0.005459 -1.343016 -1.837733 15 1 0 -0.005457 1.343005 -1.837736 16 1 0 1.158048 2.440242 0.232021 17 1 0 0.427998 1.241237 2.256973 18 1 0 0.428023 -1.241231 2.256989 19 1 0 1.158076 -2.440246 0.232047 20 1 0 2.323968 -1.175146 -1.598361 21 1 0 3.357005 -1.142101 -0.188731 22 1 0 2.324013 1.175160 -1.598349 23 1 0 3.356995 1.142091 -0.188679 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240539 0.8477407 0.6467121 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20128 -19.14545 -19.14544 -10.32361 -10.32359 Alpha occ. eigenvalues -- -10.23150 -10.23148 -10.22562 -10.22505 -10.21707 Alpha occ. eigenvalues -- -10.21690 -10.20981 -10.20929 -1.12094 -1.05653 Alpha occ. eigenvalues -- -1.01835 -0.87275 -0.81556 -0.77179 -0.77020 Alpha occ. eigenvalues -- -0.68414 -0.64120 -0.62294 -0.61480 -0.57389 Alpha occ. eigenvalues -- -0.53480 -0.50385 -0.49400 -0.48969 -0.47056 Alpha occ. eigenvalues -- -0.46069 -0.44484 -0.43822 -0.43492 -0.42617 Alpha occ. eigenvalues -- -0.42026 -0.39956 -0.38854 -0.38175 -0.36456 Alpha occ. eigenvalues -- -0.35777 -0.34491 -0.31580 -0.29678 -0.27217 Alpha occ. eigenvalues -- -0.26655 -0.24229 Alpha virt. eigenvalues -- -0.06773 -0.05260 0.01825 0.05337 0.05760 Alpha virt. eigenvalues -- 0.09716 0.10259 0.10575 0.12022 0.13758 Alpha virt. eigenvalues -- 0.14171 0.15264 0.16666 0.17508 0.17706 Alpha virt. eigenvalues -- 0.19838 0.21243 0.22065 0.22443 0.25425 Alpha virt. eigenvalues -- 0.27491 0.27658 0.30572 0.32446 0.38985 Alpha virt. eigenvalues -- 0.39925 0.42227 0.44300 0.45561 0.46120 Alpha virt. eigenvalues -- 0.48479 0.49903 0.52377 0.54085 0.54211 Alpha virt. eigenvalues -- 0.55883 0.56251 0.57122 0.59322 0.61788 Alpha virt. eigenvalues -- 0.62011 0.63279 0.64374 0.65598 0.67824 Alpha virt. eigenvalues -- 0.70069 0.71690 0.72985 0.75264 0.77415 Alpha virt. eigenvalues -- 0.77519 0.78678 0.81831 0.82096 0.82294 Alpha virt. eigenvalues -- 0.82948 0.83576 0.84459 0.85551 0.86019 Alpha virt. eigenvalues -- 0.86573 0.87610 0.89303 0.90772 0.92058 Alpha virt. eigenvalues -- 0.94368 0.94390 0.97258 0.99761 1.03103 Alpha virt. eigenvalues -- 1.04347 1.04431 1.07565 1.07801 1.08165 Alpha virt. eigenvalues -- 1.14948 1.15945 1.18249 1.19679 1.23766 Alpha virt. eigenvalues -- 1.24276 1.31787 1.35072 1.35628 1.37409 Alpha virt. eigenvalues -- 1.38494 1.40377 1.43687 1.45295 1.48598 Alpha virt. eigenvalues -- 1.50208 1.51624 1.52384 1.61584 1.63366 Alpha virt. eigenvalues -- 1.69145 1.71425 1.72023 1.73008 1.76304 Alpha virt. eigenvalues -- 1.77755 1.77918 1.79645 1.80456 1.82033 Alpha virt. eigenvalues -- 1.82443 1.84876 1.85991 1.86527 1.89842 Alpha virt. eigenvalues -- 1.92884 1.95318 1.96029 1.98631 2.01078 Alpha virt. eigenvalues -- 2.04059 2.05344 2.07178 2.08685 2.08813 Alpha virt. eigenvalues -- 2.13517 2.14459 2.22479 2.22562 2.26000 Alpha virt. eigenvalues -- 2.26700 2.29474 2.29540 2.31463 2.37115 Alpha virt. eigenvalues -- 2.37561 2.38760 2.41450 2.42271 2.46731 Alpha virt. eigenvalues -- 2.52135 2.57991 2.58156 2.62351 2.64350 Alpha virt. eigenvalues -- 2.65796 2.67078 2.67365 2.69212 2.69764 Alpha virt. eigenvalues -- 2.72640 2.81356 2.83419 2.89750 2.92083 Alpha virt. eigenvalues -- 2.99340 3.03256 3.08486 3.14578 3.23702 Alpha virt. eigenvalues -- 4.03890 4.09581 4.10947 4.17762 4.30263 Alpha virt. eigenvalues -- 4.34171 4.40754 4.41730 4.50917 4.54858 Alpha virt. eigenvalues -- 4.55468 4.74084 4.93953 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.397108 0.368477 -0.030439 -0.099415 0.325401 0.003664 2 C 0.368477 5.397113 0.325398 -0.099416 -0.030439 -0.074189 3 C -0.030439 0.325398 4.305760 0.215545 -0.025546 0.610137 4 O -0.099415 -0.099416 0.215545 8.360693 0.215544 -0.065070 5 C 0.325401 -0.030439 -0.025546 0.215544 4.305760 0.000059 6 O 0.003664 -0.074189 0.610137 -0.065070 0.000059 7.984612 7 O -0.074188 0.003664 0.000059 -0.065070 0.610138 -0.000027 8 C -0.030023 -0.003740 -0.002570 0.003592 -0.000913 -0.002276 9 C -0.003738 -0.030022 -0.000912 0.003591 -0.002570 0.000144 10 C 0.100676 -0.018695 0.000234 -0.002027 -0.005499 0.000023 11 C -0.018696 0.100678 -0.005500 -0.002028 0.000234 -0.002597 12 C -0.010361 -0.012749 0.000742 -0.000007 0.000133 0.000089 13 C -0.012748 -0.010361 0.000133 -0.000007 0.000742 0.000000 14 H 0.356128 -0.030382 0.003712 0.002655 -0.026620 -0.000034 15 H -0.030382 0.356128 -0.026620 0.002655 0.003712 0.000418 16 H 0.001416 -0.013643 -0.000207 0.000070 -0.000021 0.002778 17 H -0.000076 0.000664 0.001552 -0.000306 -0.000066 0.000300 18 H 0.000664 -0.000076 -0.000066 -0.000306 0.001552 0.000002 19 H -0.013642 0.001416 -0.000021 0.000070 -0.000207 0.000000 20 H -0.005207 0.001199 -0.000019 0.000000 0.000255 0.000000 21 H 0.002101 0.000187 0.000002 0.000000 -0.000028 0.000000 22 H 0.001199 -0.005207 0.000255 0.000000 -0.000019 0.000004 23 H 0.000187 0.002101 -0.000028 0.000000 0.000002 -0.000001 7 8 9 10 11 12 1 C -0.074188 -0.030023 -0.003738 0.100676 -0.018696 -0.010361 2 C 0.003664 -0.003740 -0.030022 -0.018695 0.100678 -0.012749 3 C 0.000059 -0.002570 -0.000912 0.000234 -0.005500 0.000742 4 O -0.065070 0.003592 0.003591 -0.002027 -0.002028 -0.000007 5 C 0.610138 -0.000913 -0.002570 -0.005499 0.000234 0.000133 6 O -0.000027 -0.002276 0.000144 0.000023 -0.002597 0.000089 7 O 7.984611 0.000144 -0.002276 -0.002597 0.000023 0.000000 8 C 0.000144 4.895990 0.512288 -0.042801 0.546448 -0.031222 9 C -0.002276 0.512288 4.895982 0.546452 -0.042802 -0.028368 10 C -0.002597 -0.042801 0.546452 4.989201 -0.021651 -0.031955 11 C 0.000023 0.546448 -0.042802 -0.021651 4.989209 0.372818 12 C 0.000000 -0.031222 -0.028368 -0.031955 0.372818 5.061507 13 C 0.000089 -0.028368 -0.031222 0.372818 -0.031954 0.327555 14 H 0.000418 0.000618 0.000292 -0.009884 0.000943 -0.000388 15 H -0.000034 0.000292 0.000618 0.000943 -0.009885 -0.003140 16 H 0.000000 -0.038225 0.006671 0.000227 0.364727 -0.045641 17 H 0.000002 0.372197 -0.045388 0.005500 -0.047015 0.005056 18 H 0.000300 -0.045388 0.372197 -0.047015 0.005500 -0.000087 19 H 0.002777 0.006671 -0.038225 0.364728 0.000227 0.004711 20 H 0.000004 0.000743 0.003594 -0.033835 0.001400 -0.029468 21 H -0.000001 0.001668 -0.005806 -0.035599 0.001682 -0.032128 22 H 0.000000 0.003594 0.000743 0.001401 -0.033834 0.364448 23 H 0.000000 -0.005806 0.001668 0.001682 -0.035599 0.375139 13 14 15 16 17 18 1 C -0.012748 0.356128 -0.030382 0.001416 -0.000076 0.000664 2 C -0.010361 -0.030382 0.356128 -0.013643 0.000664 -0.000076 3 C 0.000133 0.003712 -0.026620 -0.000207 0.001552 -0.000066 4 O -0.000007 0.002655 0.002655 0.000070 -0.000306 -0.000306 5 C 0.000742 -0.026620 0.003712 -0.000021 -0.000066 0.001552 6 O 0.000000 -0.000034 0.000418 0.002778 0.000300 0.000002 7 O 0.000089 0.000418 -0.000034 0.000000 0.000002 0.000300 8 C -0.028368 0.000618 0.000292 -0.038225 0.372197 -0.045388 9 C -0.031222 0.000292 0.000618 0.006671 -0.045388 0.372197 10 C 0.372818 -0.009884 0.000943 0.000227 0.005500 -0.047015 11 C -0.031954 0.000943 -0.009885 0.364727 -0.047015 0.005500 12 C 0.327555 -0.000388 -0.003140 -0.045641 0.005056 -0.000087 13 C 5.061508 -0.003140 -0.000388 0.004711 -0.000087 0.005056 14 H -0.003140 0.527680 -0.002602 -0.000042 0.000007 -0.000073 15 H -0.000388 -0.002602 0.527679 -0.000242 -0.000073 0.000007 16 H 0.004711 -0.000042 -0.000242 0.559471 -0.006575 -0.000121 17 H -0.000087 0.000007 -0.000073 -0.006575 0.557648 -0.006169 18 H 0.005056 -0.000073 0.000007 -0.000121 -0.006169 0.557649 19 H -0.045641 -0.000242 -0.000042 -0.000004 -0.000121 -0.006575 20 H 0.364448 0.004557 -0.000242 -0.000143 0.000012 -0.000151 21 H 0.375138 0.000061 0.000014 -0.000094 -0.000002 -0.000088 22 H -0.029468 -0.000242 0.004557 -0.001301 -0.000151 0.000012 23 H -0.032128 0.000014 0.000061 -0.000718 -0.000088 -0.000002 19 20 21 22 23 1 C -0.013642 -0.005207 0.002101 0.001199 0.000187 2 C 0.001416 0.001199 0.000187 -0.005207 0.002101 3 C -0.000021 -0.000019 0.000002 0.000255 -0.000028 4 O 0.000070 0.000000 0.000000 0.000000 0.000000 5 C -0.000207 0.000255 -0.000028 -0.000019 0.000002 6 O 0.000000 0.000000 0.000000 0.000004 -0.000001 7 O 0.002777 0.000004 -0.000001 0.000000 0.000000 8 C 0.006671 0.000743 0.001668 0.003594 -0.005806 9 C -0.038225 0.003594 -0.005806 0.000743 0.001668 10 C 0.364728 -0.033835 -0.035599 0.001401 0.001682 11 C 0.000227 0.001400 0.001682 -0.033834 -0.035599 12 C 0.004711 -0.029468 -0.032128 0.364448 0.375139 13 C -0.045641 0.364448 0.375138 -0.029468 -0.032128 14 H -0.000242 0.004557 0.000061 -0.000242 0.000014 15 H -0.000042 -0.000242 0.000014 0.004557 0.000061 16 H -0.000004 -0.000143 -0.000094 -0.001301 -0.000718 17 H -0.000121 0.000012 -0.000002 -0.000151 -0.000088 18 H -0.006575 -0.000151 -0.000088 0.000012 -0.000002 19 H 0.559471 -0.001301 -0.000719 -0.000143 -0.000094 20 H -0.001301 0.587031 -0.037924 -0.009550 0.004233 21 H -0.000719 -0.037924 0.570711 0.004233 -0.011444 22 H -0.000143 -0.009550 0.004233 0.587030 -0.037924 23 H -0.000094 0.004233 -0.011444 -0.037924 0.570711 Mulliken charges: 1 1 C -0.228104 2 C -0.228106 3 C 0.628397 4 O -0.470764 5 C 0.628395 6 O -0.458034 7 O -0.458034 8 C -0.112913 9 C -0.112912 10 C -0.132326 11 C -0.132329 12 C -0.286685 13 C -0.286686 14 H 0.176566 15 H 0.176567 16 H 0.166905 17 H 0.163181 18 H 0.163180 19 H 0.166904 20 H 0.150363 21 H 0.168036 22 H 0.150363 23 H 0.168036 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.051538 2 C -0.051539 3 C 0.628397 4 O -0.470764 5 C 0.628395 6 O -0.458034 7 O -0.458034 8 C 0.050268 9 C 0.050267 10 C 0.034578 11 C 0.034576 12 C 0.031714 13 C 0.031714 APT charges: 1 1 C -0.140905 2 C -0.140889 3 C 1.079634 4 O -0.752022 5 C 1.079640 6 O -0.706657 7 O -0.706660 8 C -0.096312 9 C -0.096313 10 C 0.114594 11 C 0.114586 12 C 0.074764 13 C 0.074761 14 H 0.043498 15 H 0.043497 16 H 0.003849 17 H 0.048042 18 H 0.048041 19 H 0.003847 20 H -0.020086 21 H -0.024410 22 H -0.020087 23 H -0.024410 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.097407 2 C -0.097392 3 C 1.079634 4 O -0.752022 5 C 1.079640 6 O -0.706657 7 O -0.706660 8 C -0.048270 9 C -0.048271 10 C 0.118441 11 C 0.118434 12 C 0.030266 13 C 0.030265 Electronic spatial extent (au): = 1919.9140 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.9142 Y= 0.0000 Z= -1.5516 Tot= 6.1143 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.1741 YY= -82.0842 ZZ= -69.1610 XY= -0.0001 XZ= 0.6970 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7010 YY= -4.6111 ZZ= 8.3121 XY= -0.0001 XZ= 0.6970 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.7880 YYY= -0.0001 ZZZ= 1.7515 XYY= 27.6194 XXY= 0.0000 XXZ= -9.5772 XZZ= -7.9237 YZZ= 0.0000 YYZ= -1.0036 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1271.7361 YYYY= -846.9419 ZZZZ= -371.7370 XXXY= -0.0006 XXXZ= 3.5580 YYYX= -0.0004 YYYZ= -0.0002 ZZZX= -14.3656 ZZZY= -0.0002 XXYY= -393.4704 XXZZ= -282.7924 YYZZ= -183.2090 XXYZ= 0.0000 YYXZ= -1.2254 ZZXY= 0.0000 N-N= 8.133688158425D+02 E-N=-3.054108689615D+03 KE= 6.071004825666D+02 Exact polarizability: 116.716 0.000 120.936 1.898 0.000 93.072 Approx polarizability: 182.088 0.000 232.691 16.761 0.001 170.736 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -447.0439 -14.2597 -0.0013 -0.0011 -0.0007 4.5110 Low frequencies --- 11.2912 59.6509 118.3555 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 16.2476562 23.7353634 7.2772192 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 -- -447.0433 59.6373 118.3339 Red. masses -- 7.5737 4.5306 6.0166 Frc consts -- 0.8918 0.0095 0.0496 IR Inten -- 1.4405 1.2845 0.2314 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 -0.08 0.25 0.01 0.05 -0.04 0.04 0.15 -0.02 2 6 0.27 0.08 0.25 -0.01 0.05 0.04 -0.04 0.15 0.02 3 6 0.04 0.01 0.02 -0.01 -0.03 0.10 -0.10 0.05 -0.02 4 8 0.01 0.00 -0.03 0.00 -0.07 0.00 0.00 0.00 0.00 5 6 0.04 -0.01 0.02 0.01 -0.03 -0.10 0.10 0.05 0.02 6 8 -0.01 0.00 -0.01 0.00 -0.04 0.20 -0.28 0.00 -0.10 7 8 -0.01 0.00 -0.01 0.00 -0.04 -0.20 0.28 0.00 0.10 8 6 -0.01 -0.06 0.02 0.04 0.16 -0.07 0.10 -0.04 0.04 9 6 -0.01 0.06 0.02 -0.04 0.16 0.07 -0.10 -0.04 -0.04 10 6 -0.28 0.09 -0.24 -0.05 0.02 0.15 -0.18 -0.02 -0.08 11 6 -0.28 -0.09 -0.24 0.05 0.02 -0.15 0.18 -0.02 0.08 12 6 -0.01 0.00 -0.01 -0.01 -0.11 -0.12 0.04 -0.12 -0.03 13 6 -0.01 0.00 -0.01 0.01 -0.11 0.12 -0.04 -0.12 0.03 14 1 -0.13 0.07 -0.08 0.08 0.10 -0.04 0.03 0.20 -0.07 15 1 -0.13 -0.07 -0.08 -0.08 0.10 0.04 -0.03 0.20 0.07 16 1 -0.16 -0.07 -0.14 0.12 0.03 -0.23 0.32 0.00 0.14 17 1 0.23 0.01 0.12 0.09 0.27 -0.11 0.19 -0.01 0.08 18 1 0.23 -0.01 0.12 -0.09 0.27 0.11 -0.19 -0.01 -0.08 19 1 -0.16 0.07 -0.14 -0.12 0.03 0.23 -0.32 0.00 -0.14 20 1 0.13 0.01 -0.02 0.08 -0.27 0.18 0.07 -0.15 0.03 21 1 -0.10 -0.02 0.17 -0.02 -0.04 0.25 -0.11 -0.16 0.17 22 1 0.13 -0.01 -0.02 -0.08 -0.27 -0.18 -0.07 -0.15 -0.03 23 1 -0.10 0.02 0.17 0.02 -0.04 -0.25 0.11 -0.16 -0.17 4 5 6 A A A Frequencies -- 126.1290 164.5502 175.4827 Red. masses -- 6.9820 4.9134 15.1602 Frc consts -- 0.0654 0.0784 0.2751 IR Inten -- 4.0319 0.0021 2.3968 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.17 -0.05 0.10 -0.08 0.00 0.00 -0.03 2 6 -0.03 0.00 -0.17 0.05 0.10 0.08 0.00 0.00 -0.03 3 6 0.12 0.01 0.01 -0.04 0.07 0.02 0.08 -0.02 0.06 4 8 0.20 0.00 0.08 0.00 0.07 0.00 0.53 0.00 0.55 5 6 0.12 -0.01 0.01 0.04 0.07 -0.02 0.08 0.02 0.06 6 8 0.21 0.01 0.15 -0.08 0.07 -0.03 -0.26 -0.08 -0.31 7 8 0.21 -0.01 0.15 0.08 0.07 0.03 -0.26 0.08 -0.31 8 6 -0.26 0.00 -0.09 -0.07 -0.11 -0.04 -0.05 0.00 -0.01 9 6 -0.26 0.00 -0.09 0.07 -0.11 0.04 -0.05 0.00 -0.01 10 6 -0.14 0.00 -0.05 0.23 -0.13 0.12 -0.01 0.00 0.00 11 6 -0.14 0.00 -0.05 -0.23 -0.13 -0.12 -0.01 0.00 0.00 12 6 -0.04 0.00 0.06 -0.14 -0.05 -0.08 0.00 0.00 0.02 13 6 -0.04 0.00 0.06 0.14 -0.05 0.08 0.00 0.00 0.02 14 1 -0.06 -0.01 -0.17 0.02 0.13 -0.06 -0.09 0.02 -0.09 15 1 -0.06 0.01 -0.17 -0.02 0.13 0.06 -0.09 -0.02 -0.09 16 1 -0.15 -0.01 -0.08 -0.25 -0.14 -0.09 0.01 0.01 0.01 17 1 -0.36 0.00 -0.15 -0.11 -0.13 -0.05 -0.07 0.00 -0.02 18 1 -0.36 0.00 -0.15 0.11 -0.13 0.05 -0.07 0.00 -0.02 19 1 -0.15 0.01 -0.08 0.25 -0.14 0.09 0.01 -0.01 0.01 20 1 0.06 0.00 0.06 0.23 -0.18 0.13 0.02 0.00 0.02 21 1 -0.09 0.00 0.17 0.19 0.16 0.15 -0.01 0.00 0.04 22 1 0.06 0.00 0.06 -0.23 -0.18 -0.13 0.02 0.00 0.02 23 1 -0.09 0.00 0.17 -0.19 0.16 -0.15 -0.01 0.00 0.04 7 8 9 A A A Frequencies -- 208.6091 242.3414 365.1846 Red. masses -- 1.9732 3.9025 3.2798 Frc consts -- 0.0506 0.1350 0.2577 IR Inten -- 1.0722 2.7889 0.1419 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.03 -0.03 -0.01 0.04 -0.09 -0.01 -0.15 2 6 0.02 0.03 0.03 -0.03 0.01 0.04 -0.09 0.01 -0.15 3 6 -0.02 0.01 0.02 -0.06 0.00 0.04 -0.03 0.00 -0.05 4 8 0.00 0.00 0.00 -0.07 0.00 0.02 0.05 0.00 -0.02 5 6 0.02 0.01 -0.02 -0.06 0.00 0.04 -0.03 0.00 -0.05 6 8 -0.05 0.00 0.00 -0.10 -0.02 0.06 -0.04 -0.02 0.06 7 8 0.05 0.00 0.00 -0.10 0.02 0.06 -0.04 0.02 0.06 8 6 -0.05 0.04 -0.04 -0.07 0.00 -0.15 0.17 0.00 0.06 9 6 0.05 0.04 0.04 -0.07 0.00 -0.15 0.17 0.00 0.06 10 6 0.05 -0.02 0.07 0.08 0.01 -0.10 -0.10 0.02 -0.05 11 6 -0.05 -0.02 -0.07 0.08 -0.01 -0.10 -0.10 -0.02 -0.05 12 6 0.09 -0.05 0.11 0.23 0.00 0.08 0.03 0.00 0.11 13 6 -0.09 -0.05 -0.11 0.23 0.00 0.08 0.03 0.00 0.11 14 1 0.01 0.04 -0.02 -0.07 0.01 0.00 -0.11 0.00 -0.18 15 1 -0.01 0.04 0.02 -0.07 -0.01 0.00 -0.11 0.00 -0.18 16 1 -0.03 -0.02 -0.13 0.10 0.00 -0.12 -0.17 -0.03 -0.08 17 1 -0.11 0.05 -0.08 -0.20 0.00 -0.23 0.36 -0.01 0.19 18 1 0.11 0.05 0.08 -0.20 0.00 -0.23 0.36 0.01 0.19 19 1 0.03 -0.02 0.13 0.10 0.00 -0.12 -0.17 0.03 -0.08 20 1 -0.40 0.09 -0.14 0.40 0.00 0.06 0.23 0.00 0.09 21 1 -0.03 -0.22 -0.42 0.15 -0.02 0.25 -0.04 0.01 0.31 22 1 0.40 0.09 0.14 0.40 0.00 0.06 0.23 0.00 0.09 23 1 0.03 -0.22 0.42 0.15 0.02 0.25 -0.04 -0.01 0.31 10 11 12 A A A Frequencies -- 409.0529 414.8536 537.5406 Red. masses -- 9.1848 6.2821 4.5705 Frc consts -- 0.9055 0.6370 0.7781 IR Inten -- 7.9880 1.0990 0.4757 Atom AN X Y Z X Y Z X Y Z 1 6 -0.18 0.02 0.07 0.25 -0.03 0.29 0.02 0.02 -0.01 2 6 -0.18 -0.02 0.07 -0.25 -0.03 -0.29 -0.02 0.02 0.01 3 6 -0.08 0.02 0.09 -0.12 0.07 -0.13 -0.01 -0.02 0.00 4 8 -0.20 0.00 0.24 0.00 0.06 0.00 0.00 -0.03 0.00 5 6 -0.08 -0.02 0.09 0.12 0.07 0.13 0.01 -0.02 0.00 6 8 0.25 0.22 -0.24 -0.03 0.06 0.14 0.03 0.00 -0.02 7 8 0.25 -0.22 -0.24 0.03 0.06 -0.14 -0.03 0.00 0.02 8 6 0.06 0.00 -0.02 -0.11 -0.02 -0.03 0.06 0.16 0.20 9 6 0.06 0.00 -0.02 0.11 -0.02 0.03 -0.06 0.16 -0.20 10 6 -0.05 0.00 -0.06 0.02 -0.02 -0.03 0.13 0.03 -0.09 11 6 -0.05 0.00 -0.06 -0.02 -0.02 0.03 -0.13 0.03 0.09 12 6 0.05 0.00 0.07 -0.04 -0.08 0.02 -0.15 -0.16 0.11 13 6 0.05 0.00 0.07 0.04 -0.08 -0.02 0.15 -0.16 -0.11 14 1 -0.26 -0.01 0.06 0.20 -0.14 0.36 0.04 0.04 -0.02 15 1 -0.26 0.01 0.06 -0.20 -0.14 -0.36 -0.04 0.04 0.02 16 1 -0.12 -0.02 -0.11 -0.04 -0.03 -0.04 0.06 0.05 -0.08 17 1 0.10 -0.02 0.01 -0.23 -0.07 -0.07 0.23 0.06 0.38 18 1 0.10 0.02 0.01 0.23 -0.07 0.07 -0.23 0.06 -0.38 19 1 -0.12 0.02 -0.11 0.04 -0.03 0.04 -0.06 0.05 0.08 20 1 0.20 0.00 0.05 0.02 -0.06 -0.03 0.11 -0.10 -0.13 21 1 -0.02 0.00 0.23 0.04 -0.07 -0.03 0.21 -0.10 -0.18 22 1 0.20 0.00 0.05 -0.02 -0.06 0.03 -0.11 -0.10 0.13 23 1 -0.02 0.00 0.23 -0.04 -0.07 0.03 -0.21 -0.10 0.18 13 14 15 A A A Frequencies -- 552.2466 593.1919 600.6152 Red. masses -- 3.0961 6.0100 4.7772 Frc consts -- 0.5563 1.2460 1.0154 IR Inten -- 0.4126 0.1649 5.9010 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 0.06 -0.05 -0.03 -0.05 0.20 0.12 -0.02 2 6 0.02 -0.04 -0.06 -0.05 0.03 -0.05 -0.20 0.12 0.02 3 6 -0.01 0.03 -0.05 -0.05 0.08 -0.05 -0.15 -0.11 0.08 4 8 0.00 0.04 0.00 0.05 0.00 0.01 0.00 -0.13 0.00 5 6 0.01 0.03 0.05 -0.05 -0.08 -0.05 0.15 -0.11 -0.08 6 8 -0.04 0.00 0.05 -0.01 0.09 0.02 0.15 0.06 -0.10 7 8 0.04 0.00 -0.05 -0.01 -0.09 0.02 -0.15 0.06 0.10 8 6 0.23 -0.04 0.03 -0.10 -0.03 0.21 0.08 -0.05 -0.03 9 6 -0.23 -0.04 -0.03 -0.10 0.03 0.21 -0.08 -0.05 0.03 10 6 0.07 -0.05 0.10 0.02 0.31 0.01 0.01 -0.02 0.06 11 6 -0.07 -0.05 -0.10 0.02 -0.31 0.01 -0.01 -0.02 -0.06 12 6 0.02 0.08 -0.02 0.16 -0.06 -0.13 0.03 0.04 -0.01 13 6 -0.02 0.08 0.02 0.16 0.06 -0.13 -0.03 0.04 0.01 14 1 0.00 -0.15 0.16 -0.11 0.04 -0.14 0.40 0.33 -0.10 15 1 0.00 -0.15 -0.16 -0.11 -0.04 -0.14 -0.40 0.33 0.10 16 1 -0.05 -0.04 0.02 0.12 -0.30 0.01 0.00 -0.01 0.04 17 1 0.48 0.04 0.13 -0.06 0.21 0.07 0.17 0.01 -0.01 18 1 -0.48 0.04 -0.13 -0.06 -0.21 0.07 -0.17 0.01 0.01 19 1 0.05 -0.04 -0.02 0.12 0.30 0.01 0.00 -0.01 -0.04 20 1 -0.21 0.09 0.03 -0.08 -0.04 -0.07 -0.15 0.05 0.02 21 1 0.06 0.06 -0.19 0.13 -0.11 -0.21 0.01 0.00 -0.12 22 1 0.21 0.09 -0.03 -0.08 0.04 -0.07 0.15 0.05 -0.02 23 1 -0.06 0.06 0.19 0.13 0.11 -0.21 -0.01 0.00 0.12 16 17 18 A A A Frequencies -- 625.2110 717.7786 730.7798 Red. masses -- 9.3284 8.0406 4.1074 Frc consts -- 2.1484 2.4407 1.2924 IR Inten -- 3.6274 22.4926 17.3997 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.07 -0.14 0.35 0.14 -0.04 -0.01 -0.06 2 6 0.01 0.05 0.07 0.14 0.35 -0.14 -0.04 0.01 -0.06 3 6 -0.04 0.33 -0.08 0.12 -0.04 -0.27 0.21 0.06 0.23 4 8 0.22 0.00 -0.09 0.00 -0.10 0.00 -0.06 0.00 -0.15 5 6 -0.04 -0.33 -0.08 -0.12 -0.04 0.27 0.21 -0.06 0.23 6 8 -0.10 0.35 0.07 0.10 -0.18 0.00 -0.07 0.02 -0.05 7 8 -0.10 -0.35 0.07 -0.10 -0.18 0.00 -0.07 -0.02 -0.05 8 6 0.02 0.00 -0.08 -0.02 -0.03 -0.02 -0.03 0.00 0.00 9 6 0.02 0.00 -0.08 0.02 -0.03 0.02 -0.03 0.00 0.00 10 6 0.02 -0.14 0.01 0.02 0.00 0.02 0.00 0.00 0.00 11 6 0.02 0.14 0.01 -0.02 0.00 -0.02 0.00 0.00 0.00 12 6 -0.05 0.02 0.04 -0.01 0.00 -0.01 0.00 -0.01 0.00 13 6 -0.05 -0.02 0.04 0.01 0.00 0.01 0.00 0.01 0.00 14 1 0.26 0.22 -0.04 0.01 0.29 0.28 -0.44 0.04 -0.30 15 1 0.26 -0.22 -0.04 -0.01 0.29 -0.28 -0.44 -0.04 -0.30 16 1 0.11 0.16 0.09 0.12 0.03 0.11 0.15 0.03 0.09 17 1 0.06 -0.09 0.00 -0.03 -0.03 -0.03 0.19 0.04 0.11 18 1 0.06 0.09 0.00 0.03 -0.03 0.03 0.19 -0.04 0.11 19 1 0.11 -0.16 0.09 -0.12 0.03 -0.11 0.15 -0.03 0.09 20 1 0.00 0.03 0.02 -0.04 -0.02 0.03 0.01 -0.01 0.01 21 1 -0.02 0.04 0.02 0.02 0.00 -0.02 -0.01 0.02 0.03 22 1 0.00 -0.03 0.02 0.04 -0.02 -0.03 0.01 0.01 0.01 23 1 -0.02 -0.04 0.02 -0.02 0.00 0.02 -0.01 -0.02 0.03 19 20 21 A A A Frequencies -- 746.9441 759.7857 814.3273 Red. masses -- 1.2785 8.4071 1.2310 Frc consts -- 0.4203 2.8594 0.4810 IR Inten -- 15.5464 1.8920 30.7563 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 0.13 0.05 0.21 0.02 -0.02 0.01 2 6 -0.01 -0.02 0.00 -0.13 0.05 -0.21 0.02 0.02 0.01 3 6 0.04 0.02 0.04 0.38 0.05 0.32 -0.02 -0.01 -0.02 4 8 0.01 0.00 -0.04 0.00 -0.01 0.00 0.00 0.00 0.01 5 6 0.04 -0.02 0.04 -0.38 0.05 -0.32 -0.02 0.01 -0.02 6 8 -0.02 0.01 -0.01 -0.08 -0.06 -0.09 0.01 0.00 0.00 7 8 -0.02 -0.01 -0.01 0.08 -0.06 0.09 0.01 0.00 0.00 8 6 0.06 0.01 0.02 0.01 -0.02 -0.02 0.02 0.00 0.01 9 6 0.06 -0.01 0.02 -0.01 -0.02 0.02 0.02 0.00 0.01 10 6 -0.01 0.03 0.00 0.02 0.00 0.02 -0.01 -0.05 0.01 11 6 -0.01 -0.03 0.00 -0.02 0.00 -0.02 -0.01 0.05 0.01 12 6 -0.01 0.02 0.00 -0.04 0.00 0.00 0.05 0.03 0.04 13 6 -0.01 -0.02 0.00 0.04 0.00 0.00 0.05 -0.03 0.04 14 1 0.14 -0.01 0.11 0.28 0.11 0.23 -0.34 0.10 -0.28 15 1 0.14 0.01 0.11 -0.28 0.11 -0.23 -0.34 -0.10 -0.28 16 1 -0.40 -0.11 -0.25 0.00 0.00 0.01 -0.10 0.04 -0.02 17 1 -0.41 -0.06 -0.23 0.07 0.00 0.01 -0.13 -0.08 -0.03 18 1 -0.41 0.06 -0.23 -0.07 0.00 -0.01 -0.13 0.08 -0.03 19 1 -0.40 0.11 -0.25 0.00 0.00 -0.01 -0.10 -0.04 -0.02 20 1 -0.03 -0.01 0.00 -0.06 0.01 0.00 -0.27 0.20 -0.02 21 1 0.01 -0.01 -0.02 0.08 0.01 -0.10 0.11 -0.21 -0.29 22 1 -0.03 0.01 0.00 0.06 0.01 0.00 -0.27 -0.20 -0.02 23 1 0.01 0.01 -0.02 -0.08 0.01 0.10 0.11 0.21 -0.29 22 23 24 A A A Frequencies -- 838.6486 847.2378 863.6659 Red. masses -- 2.7126 1.5549 1.3079 Frc consts -- 1.1241 0.6576 0.5748 IR Inten -- 0.6754 0.5538 20.6850 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.01 0.03 0.02 -0.02 0.01 -0.03 2 6 0.01 0.00 0.00 -0.01 0.03 -0.02 -0.02 -0.01 -0.03 3 6 -0.01 0.00 -0.01 0.01 0.00 0.00 0.02 0.01 0.03 4 8 0.00 0.00 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 5 6 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.02 -0.01 0.03 6 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 8 6 -0.04 0.01 0.07 0.05 0.04 0.09 -0.04 0.01 -0.01 9 6 -0.04 -0.01 0.07 -0.05 0.04 -0.09 -0.04 -0.01 -0.01 10 6 -0.05 -0.11 0.05 -0.02 -0.07 -0.02 -0.05 -0.02 -0.01 11 6 -0.05 0.11 0.05 0.02 -0.07 0.02 -0.05 0.02 -0.01 12 6 0.08 0.16 -0.14 0.07 0.02 0.00 0.07 0.03 0.01 13 6 0.08 -0.16 -0.14 -0.07 0.02 0.00 0.07 -0.03 0.01 14 1 -0.08 0.04 -0.08 0.00 0.04 0.00 0.34 -0.13 0.27 15 1 -0.08 -0.04 -0.08 0.00 0.04 0.00 0.34 0.13 0.27 16 1 -0.26 0.09 0.12 -0.46 -0.16 -0.33 -0.14 0.01 -0.03 17 1 -0.05 -0.04 0.10 -0.26 -0.02 -0.06 0.27 0.03 0.17 18 1 -0.05 0.04 0.10 0.26 -0.02 0.06 0.27 -0.03 0.17 19 1 -0.26 -0.09 0.12 0.46 -0.16 0.33 -0.14 -0.01 -0.03 20 1 0.32 -0.40 -0.07 0.11 0.01 -0.01 -0.14 0.17 -0.06 21 1 0.06 0.09 0.14 -0.14 0.02 0.16 0.07 -0.25 -0.20 22 1 0.32 0.40 -0.07 -0.11 0.01 0.01 -0.14 -0.17 -0.06 23 1 0.06 -0.09 0.14 0.14 0.02 -0.16 0.07 0.25 -0.20 25 26 27 A A A Frequencies -- 893.8351 902.4639 915.4805 Red. masses -- 8.3366 3.5734 2.5865 Frc consts -- 3.9242 1.7147 1.2772 IR Inten -- 4.5946 135.7871 13.2075 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 -0.04 -0.28 -0.01 0.02 -0.03 0.06 0.01 -0.01 2 6 0.31 0.04 -0.28 0.01 0.02 0.03 -0.06 0.01 0.01 3 6 -0.01 0.08 0.04 -0.04 -0.12 0.04 0.01 -0.05 -0.02 4 8 -0.33 0.00 0.29 0.00 0.33 0.00 0.00 0.17 0.00 5 6 -0.01 -0.08 0.04 0.04 -0.12 -0.04 -0.01 -0.05 0.02 6 8 -0.07 0.08 0.03 0.01 -0.09 0.00 0.01 -0.06 0.01 7 8 -0.07 -0.08 0.03 -0.01 -0.09 0.00 -0.01 -0.06 -0.01 8 6 0.03 -0.01 0.01 -0.02 -0.01 0.04 0.03 0.03 -0.05 9 6 0.03 0.01 0.01 0.02 -0.01 -0.04 -0.03 0.03 0.05 10 6 0.00 0.00 0.00 0.04 0.06 -0.01 -0.08 -0.10 0.01 11 6 0.00 0.00 0.00 -0.04 0.06 0.01 0.08 -0.10 -0.01 12 6 -0.03 -0.01 0.00 0.07 -0.01 -0.02 -0.11 0.03 0.07 13 6 -0.03 0.01 0.00 -0.07 -0.01 0.02 0.11 0.03 -0.07 14 1 0.29 -0.15 -0.22 0.49 -0.02 0.25 -0.18 0.19 -0.29 15 1 0.29 0.15 -0.22 -0.49 -0.02 -0.25 0.18 0.19 0.29 16 1 0.06 0.01 0.05 -0.01 0.07 0.09 0.09 -0.11 -0.11 17 1 -0.17 -0.04 -0.08 -0.01 -0.12 0.12 -0.02 0.21 -0.21 18 1 -0.17 0.04 -0.08 0.01 -0.12 -0.12 0.02 0.21 0.21 19 1 0.06 -0.01 0.05 0.01 0.07 -0.09 -0.09 -0.11 0.11 20 1 -0.01 -0.02 0.01 -0.01 -0.12 0.06 0.14 0.21 -0.14 21 1 0.00 0.08 0.00 -0.14 -0.10 0.13 0.18 0.16 -0.14 22 1 -0.01 0.02 0.01 0.01 -0.12 -0.06 -0.14 0.21 0.14 23 1 0.00 -0.08 0.00 0.14 -0.10 -0.13 -0.18 0.16 0.14 28 29 30 A A A Frequencies -- 939.0467 983.4950 988.9945 Red. masses -- 1.4660 1.7896 1.2803 Frc consts -- 0.7617 1.0199 0.7378 IR Inten -- 0.3002 5.7648 4.2293 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.01 -0.01 -0.02 0.00 -0.02 -0.02 -0.02 -0.01 2 6 0.07 0.01 0.01 0.02 0.00 0.02 -0.02 0.02 -0.01 3 6 -0.02 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.01 4 8 0.00 -0.04 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 5 6 0.02 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 6 8 0.00 0.03 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 8 0.00 0.03 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 6 -0.01 0.03 0.00 0.13 -0.04 -0.02 0.05 -0.03 0.00 9 6 0.01 0.03 0.00 -0.13 -0.04 0.02 0.05 0.03 0.00 10 6 -0.03 -0.08 0.01 0.00 0.09 0.00 -0.07 0.02 -0.01 11 6 0.03 -0.08 -0.01 0.00 0.09 0.00 -0.07 -0.02 -0.01 12 6 -0.02 0.03 0.05 -0.07 -0.04 0.02 0.02 0.04 0.00 13 6 0.02 0.03 -0.05 0.07 -0.04 -0.02 0.02 -0.04 0.00 14 1 0.39 -0.19 0.38 0.10 -0.06 0.09 0.03 -0.18 0.14 15 1 -0.39 -0.19 -0.38 -0.10 -0.06 -0.09 0.03 0.18 0.14 16 1 0.24 -0.05 0.01 -0.05 0.08 0.03 0.35 0.07 0.41 17 1 -0.04 0.09 -0.06 -0.51 -0.12 -0.37 -0.27 -0.11 -0.16 18 1 0.04 0.09 0.06 0.51 -0.12 0.37 -0.27 0.11 -0.16 19 1 -0.24 -0.05 -0.01 0.05 0.08 -0.03 0.35 -0.07 0.41 20 1 0.20 0.12 -0.10 -0.04 -0.04 -0.01 -0.01 0.01 -0.02 21 1 0.01 0.11 0.04 0.09 -0.07 -0.08 -0.04 -0.17 0.01 22 1 -0.20 0.12 0.10 0.04 -0.04 0.01 -0.01 -0.01 -0.02 23 1 -0.01 0.11 -0.04 -0.09 -0.07 0.08 -0.04 0.17 0.01 31 32 33 A A A Frequencies -- 1024.4574 1029.0872 1053.0649 Red. masses -- 1.6597 2.6730 1.8127 Frc consts -- 1.0263 1.6678 1.1844 IR Inten -- 1.7064 2.4741 7.7565 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.01 0.01 0.02 0.01 -0.01 0.00 -0.04 2 6 0.03 0.01 0.01 0.01 -0.02 0.01 0.01 0.00 0.04 3 6 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 -0.02 4 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 5 6 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 0.02 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 -0.05 -0.10 0.01 -0.10 -0.13 -0.05 0.00 0.03 9 6 0.00 -0.05 0.10 0.01 0.10 -0.13 0.05 0.00 -0.03 10 6 -0.04 0.07 -0.02 0.05 0.13 0.04 -0.08 -0.02 -0.05 11 6 0.04 0.07 0.02 0.05 -0.13 0.04 0.08 -0.02 0.05 12 6 -0.04 -0.03 0.08 -0.04 0.15 0.05 -0.07 0.01 -0.13 13 6 0.04 -0.03 -0.08 -0.04 -0.15 0.05 0.07 0.01 0.13 14 1 0.10 -0.05 0.11 -0.01 0.15 -0.11 0.26 -0.02 0.10 15 1 -0.10 -0.05 -0.11 -0.01 -0.15 -0.11 -0.26 -0.02 -0.10 16 1 -0.44 -0.02 -0.26 -0.25 -0.17 0.24 -0.21 -0.07 -0.16 17 1 0.37 0.05 0.07 0.23 -0.06 -0.04 0.02 0.01 0.07 18 1 -0.37 0.05 -0.07 0.23 0.06 -0.04 -0.02 0.01 -0.07 19 1 0.44 -0.02 0.26 -0.25 0.17 0.24 0.21 -0.07 0.16 20 1 0.16 -0.02 -0.10 -0.21 -0.31 0.13 -0.35 0.13 0.11 21 1 -0.02 -0.03 0.07 -0.04 -0.17 0.03 0.22 -0.07 -0.32 22 1 -0.16 -0.02 0.10 -0.21 0.31 0.13 0.35 0.13 -0.11 23 1 0.02 -0.03 -0.07 -0.04 0.17 0.03 -0.22 -0.07 0.32 34 35 36 A A A Frequencies -- 1063.0487 1084.0495 1114.5845 Red. masses -- 1.2494 2.4698 1.7506 Frc consts -- 0.8319 1.7100 1.2813 IR Inten -- 6.4597 35.3659 0.7820 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.07 0.02 0.09 -0.07 -0.11 0.00 0.00 0.00 2 6 -0.03 -0.07 0.02 -0.09 -0.07 0.11 0.00 0.00 0.00 3 6 0.03 0.01 -0.01 0.11 0.09 -0.13 0.00 0.00 0.00 4 8 -0.03 0.00 0.02 0.00 -0.03 0.00 0.00 0.00 0.00 5 6 0.03 -0.01 -0.01 -0.11 0.09 0.13 0.00 0.00 0.00 6 8 0.00 -0.02 0.00 -0.01 -0.02 0.02 0.00 0.00 0.00 7 8 0.00 0.02 0.00 0.01 -0.02 -0.02 0.00 0.00 0.00 8 6 0.01 0.02 0.01 0.01 0.00 -0.01 -0.01 0.10 0.05 9 6 0.01 -0.02 0.01 -0.01 0.00 0.01 -0.01 -0.10 0.05 10 6 -0.04 0.00 -0.01 0.03 0.00 0.02 0.04 -0.01 -0.07 11 6 -0.04 0.00 -0.01 -0.03 0.00 -0.02 0.04 0.01 -0.07 12 6 0.01 -0.01 -0.01 0.04 0.00 0.03 -0.04 0.11 0.03 13 6 0.01 0.01 -0.01 -0.04 0.00 -0.03 -0.04 -0.11 0.03 14 1 0.31 0.56 -0.21 0.54 0.28 -0.18 0.00 -0.02 0.01 15 1 0.31 -0.56 -0.21 -0.54 0.28 0.18 0.00 0.02 0.01 16 1 0.12 0.03 0.08 0.05 0.02 0.04 0.26 0.03 -0.24 17 1 -0.05 0.02 -0.03 0.01 -0.01 -0.01 0.03 0.44 -0.14 18 1 -0.05 -0.02 -0.03 -0.01 -0.01 0.01 0.03 -0.44 -0.14 19 1 0.12 -0.03 0.08 -0.05 0.02 -0.04 0.26 -0.03 -0.24 20 1 0.03 0.07 -0.03 0.10 -0.04 -0.03 -0.11 -0.16 0.05 21 1 -0.03 -0.08 0.01 -0.07 0.02 0.08 -0.10 -0.27 0.06 22 1 0.03 -0.07 -0.03 -0.10 -0.04 0.03 -0.11 0.16 0.05 23 1 -0.03 0.08 0.01 0.07 0.02 -0.08 -0.10 0.27 0.06 37 38 39 A A A Frequencies -- 1187.0398 1192.3960 1236.3672 Red. masses -- 1.1897 1.0423 1.1243 Frc consts -- 0.9877 0.8731 1.0126 IR Inten -- 1.0506 2.0903 19.0498 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 2 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 3 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 0.02 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 5 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 0.02 6 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 6 0.01 0.04 -0.03 -0.01 -0.02 0.01 0.01 0.02 0.00 9 6 -0.01 0.04 0.03 -0.01 0.02 0.01 0.01 -0.02 0.00 10 6 0.03 -0.04 -0.06 0.00 0.00 -0.02 -0.04 -0.01 -0.03 11 6 -0.03 -0.04 0.06 0.00 0.00 -0.02 -0.04 0.01 -0.03 12 6 0.00 -0.01 -0.01 0.01 0.01 0.01 0.02 0.00 0.04 13 6 0.00 -0.01 0.01 0.01 -0.01 0.01 0.02 0.00 0.04 14 1 0.03 -0.01 0.03 0.06 0.02 0.01 0.08 0.04 0.00 15 1 -0.03 -0.01 -0.03 0.06 -0.02 0.01 0.08 -0.04 0.00 16 1 -0.28 -0.05 0.47 0.25 0.02 -0.32 0.02 0.03 0.12 17 1 0.07 0.36 -0.21 -0.08 -0.41 0.23 0.02 0.18 -0.10 18 1 -0.07 0.36 0.21 -0.08 0.41 0.23 0.02 -0.18 -0.10 19 1 0.28 -0.05 -0.47 0.25 -0.02 -0.32 0.02 -0.03 0.12 20 1 -0.03 -0.05 0.03 -0.15 -0.27 0.12 -0.18 -0.23 0.14 21 1 -0.04 -0.11 0.01 0.03 0.00 -0.03 0.29 0.43 -0.24 22 1 0.03 -0.05 -0.03 -0.15 0.27 0.12 -0.18 0.23 0.14 23 1 0.04 -0.11 -0.01 0.03 0.00 -0.03 0.29 -0.43 -0.24 40 41 42 A A A Frequencies -- 1266.9079 1291.2302 1318.7709 Red. masses -- 7.5846 1.0896 1.9935 Frc consts -- 7.1726 1.0703 2.0427 IR Inten -- 254.4423 1.4086 3.5684 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.07 0.10 0.00 0.00 0.01 -0.02 -0.04 -0.01 2 6 -0.14 0.07 0.10 0.00 0.00 -0.01 -0.02 0.04 -0.01 3 6 0.31 0.18 -0.28 0.00 0.00 0.00 -0.01 -0.01 0.02 4 8 -0.19 0.00 0.17 0.00 0.00 0.00 0.00 0.00 -0.01 5 6 0.31 -0.18 -0.28 0.00 0.00 0.00 -0.01 0.01 0.02 6 8 -0.03 -0.08 0.03 0.00 0.00 0.00 0.01 -0.01 -0.01 7 8 -0.03 0.08 0.03 0.00 0.00 0.00 0.01 0.01 -0.01 8 6 0.00 -0.01 0.01 0.00 0.00 -0.01 -0.03 -0.06 0.06 9 6 0.00 0.01 0.01 0.00 0.00 0.01 -0.03 0.06 0.06 10 6 0.01 -0.01 -0.03 0.02 0.00 0.02 0.07 0.02 -0.08 11 6 0.01 0.01 -0.03 -0.02 0.00 -0.02 0.07 -0.02 -0.08 12 6 0.00 0.01 0.02 -0.04 0.01 -0.04 -0.06 0.13 0.04 13 6 0.00 -0.01 0.02 0.04 0.01 0.04 -0.06 -0.13 0.04 14 1 -0.20 -0.24 0.22 0.00 0.04 -0.03 0.13 0.06 -0.02 15 1 -0.20 0.24 0.22 0.00 0.04 0.03 0.13 -0.06 -0.02 16 1 -0.03 0.01 0.08 0.03 0.01 -0.02 0.04 -0.01 0.03 17 1 0.02 0.09 -0.04 0.01 -0.03 0.02 -0.05 -0.15 0.12 18 1 0.02 -0.09 -0.04 -0.01 -0.03 -0.02 -0.05 0.15 0.12 19 1 -0.03 -0.01 0.08 -0.03 0.01 0.02 0.04 0.01 0.03 20 1 -0.03 -0.02 0.03 0.11 0.42 -0.13 0.24 0.42 -0.19 21 1 0.11 0.18 -0.09 -0.18 -0.49 0.13 0.16 0.29 -0.13 22 1 -0.03 0.02 0.03 -0.11 0.42 0.13 0.24 -0.42 -0.19 23 1 0.11 -0.18 -0.09 0.18 -0.49 -0.13 0.16 -0.29 -0.13 43 44 45 A A A Frequencies -- 1340.4111 1371.5974 1407.2419 Red. masses -- 1.8404 1.3197 1.5851 Frc consts -- 1.9483 1.4628 1.8494 IR Inten -- 0.5790 0.4874 2.6842 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.07 0.12 0.01 0.00 -0.01 0.01 0.00 -0.01 2 6 0.12 -0.07 -0.12 -0.01 0.00 0.01 -0.01 0.00 0.01 3 6 -0.04 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.04 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 8 -0.01 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.01 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 -0.01 -0.03 0.02 0.00 0.06 -0.01 9 6 0.00 0.00 0.00 0.01 -0.03 -0.02 0.00 0.06 0.01 10 6 -0.01 0.00 0.00 0.02 -0.01 -0.03 -0.07 -0.04 0.08 11 6 0.01 0.00 0.00 -0.02 -0.01 0.03 0.07 -0.04 -0.08 12 6 -0.01 0.01 0.01 -0.05 0.08 0.04 -0.07 0.05 0.06 13 6 0.01 0.01 -0.01 0.05 0.08 -0.04 0.07 0.05 -0.06 14 1 0.26 0.58 -0.23 0.00 -0.02 0.01 -0.02 -0.03 0.01 15 1 -0.26 0.58 0.23 0.00 -0.02 -0.01 0.02 -0.03 -0.01 16 1 -0.01 0.00 0.00 0.18 -0.01 -0.27 -0.18 -0.05 0.32 17 1 -0.01 -0.01 0.01 0.04 0.24 -0.13 -0.06 -0.39 0.25 18 1 0.01 -0.01 -0.01 -0.04 0.24 0.13 0.06 -0.39 -0.25 19 1 0.01 0.00 0.00 -0.18 -0.01 0.27 0.18 -0.05 -0.32 20 1 -0.03 -0.08 0.03 -0.19 -0.35 0.15 -0.12 -0.24 0.06 21 1 0.02 0.02 -0.01 -0.15 -0.29 0.11 -0.08 -0.19 0.09 22 1 0.03 -0.08 -0.03 0.19 -0.35 -0.15 0.12 -0.24 -0.06 23 1 -0.02 0.02 0.01 0.15 -0.29 -0.11 0.08 -0.19 -0.09 46 47 48 A A A Frequencies -- 1436.7006 1482.4174 1516.1167 Red. masses -- 3.0453 1.9541 1.1118 Frc consts -- 3.7035 2.5301 1.5058 IR Inten -- 26.2551 3.3223 3.4188 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.26 0.00 -0.01 -0.08 0.00 0.00 0.00 0.00 2 6 0.05 -0.26 0.00 -0.01 0.08 0.00 0.00 0.00 0.00 3 6 0.01 0.02 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 4 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.02 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 6 8 -0.02 0.03 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 7 8 -0.02 -0.03 0.02 0.01 0.01 0.00 0.00 0.00 0.00 8 6 0.01 0.07 -0.04 0.02 -0.09 -0.05 0.01 0.01 -0.03 9 6 0.01 -0.07 -0.04 0.02 0.09 -0.05 -0.01 0.01 0.03 10 6 -0.06 0.06 0.05 -0.08 0.01 0.13 0.00 -0.01 -0.02 11 6 -0.06 -0.06 0.05 -0.08 -0.01 0.13 0.00 -0.01 0.02 12 6 0.00 0.07 0.00 0.01 0.04 -0.02 0.03 0.04 -0.03 13 6 0.00 -0.07 0.00 0.01 -0.04 -0.02 -0.03 0.04 0.03 14 1 -0.35 -0.15 0.18 0.06 0.03 -0.07 -0.01 0.00 0.00 15 1 -0.35 0.15 0.18 0.06 -0.03 -0.07 0.01 0.00 0.00 16 1 0.22 -0.03 -0.14 0.27 0.00 -0.46 0.02 -0.01 -0.03 17 1 0.01 -0.09 0.06 0.08 0.21 -0.23 -0.01 -0.07 0.02 18 1 0.01 0.09 0.06 0.08 -0.21 -0.23 0.01 -0.07 -0.02 19 1 0.22 0.03 -0.14 0.27 0.00 -0.46 -0.02 -0.01 0.03 20 1 0.09 0.22 -0.12 0.12 0.14 -0.10 0.44 -0.22 0.07 21 1 0.14 0.24 -0.06 0.08 0.10 -0.05 0.07 -0.23 -0.42 22 1 0.09 -0.22 -0.12 0.12 -0.14 -0.10 -0.44 -0.22 -0.07 23 1 0.14 -0.24 -0.06 0.08 -0.10 -0.05 -0.07 -0.23 0.42 49 50 51 A A A Frequencies -- 1535.5156 1558.3344 1589.4438 Red. masses -- 1.3475 2.6247 3.3582 Frc consts -- 1.8719 3.7554 4.9986 IR Inten -- 7.8778 3.2422 9.4532 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.00 0.00 -0.11 0.01 0.01 0.00 0.00 2 6 0.00 -0.05 0.00 0.00 0.11 0.01 -0.01 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 6 8 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 7 8 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 8 6 0.00 -0.08 0.03 0.02 0.21 -0.07 -0.08 -0.11 0.20 9 6 0.00 0.08 0.03 0.02 -0.21 -0.07 0.08 -0.11 -0.20 10 6 0.00 -0.02 -0.02 -0.03 0.08 0.05 -0.09 0.08 0.19 11 6 0.00 0.02 -0.02 -0.03 -0.08 0.05 0.09 0.08 -0.19 12 6 -0.04 -0.04 0.03 -0.03 0.01 0.02 -0.01 0.00 0.02 13 6 -0.04 0.04 0.03 -0.03 -0.01 0.02 0.01 0.00 -0.02 14 1 -0.05 -0.02 0.05 0.03 0.03 -0.10 -0.03 0.00 -0.02 15 1 -0.05 0.02 0.05 0.03 -0.03 -0.10 0.03 0.00 0.02 16 1 -0.01 0.02 -0.03 -0.01 -0.08 0.08 -0.17 0.09 0.23 17 1 0.02 0.08 -0.07 -0.03 -0.21 0.19 0.00 0.44 -0.11 18 1 0.02 -0.08 -0.07 -0.03 0.21 0.19 0.00 0.44 0.11 19 1 -0.01 -0.02 -0.03 -0.01 0.08 0.08 0.17 0.09 -0.23 20 1 0.42 -0.23 0.08 0.42 -0.07 0.00 0.25 -0.02 -0.04 21 1 0.05 -0.25 -0.41 0.10 -0.10 -0.35 0.04 -0.08 -0.15 22 1 0.42 0.23 0.08 0.42 0.07 0.00 -0.25 -0.02 0.04 23 1 0.05 0.25 -0.41 0.10 0.10 -0.35 -0.04 -0.08 0.15 52 53 54 A A A Frequencies -- 1853.8640 1913.3650 3034.4563 Red. masses -- 12.7585 12.5316 1.0701 Frc consts -- 25.8349 27.0304 5.8054 IR Inten -- 570.0258 271.4889 16.8432 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 0.03 0.04 0.05 -0.02 0.00 0.00 0.00 2 6 0.03 -0.05 -0.03 0.04 -0.05 -0.02 0.00 0.00 0.00 3 6 -0.26 0.50 0.15 -0.23 0.53 0.13 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.03 0.00 -0.02 0.00 0.00 0.00 5 6 0.26 0.50 -0.15 -0.23 -0.53 0.13 0.00 0.00 0.00 6 8 0.14 -0.34 -0.08 0.13 -0.32 -0.07 0.00 0.00 0.00 7 8 -0.14 -0.34 0.08 0.13 0.32 -0.07 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 10 6 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 11 6 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.02 0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.02 -0.01 14 1 0.05 0.11 -0.04 -0.06 -0.12 0.03 0.00 0.00 0.00 15 1 -0.05 0.11 0.04 -0.06 0.12 0.03 0.00 0.00 0.00 16 1 -0.04 -0.01 -0.01 -0.04 0.00 0.00 0.00 0.01 0.00 17 1 -0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 18 1 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 19 1 0.04 -0.01 0.01 -0.04 0.00 0.00 0.00 0.01 0.00 20 1 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.03 -0.06 -0.18 21 1 0.01 0.01 0.00 -0.01 -0.02 0.00 0.59 -0.21 0.25 22 1 0.01 0.00 0.00 0.00 0.01 0.00 0.03 -0.06 0.18 23 1 -0.01 0.01 0.00 -0.01 0.02 0.00 -0.59 -0.21 -0.25 55 56 57 A A A Frequencies -- 3050.6134 3076.2745 3095.5045 Red. masses -- 1.0665 1.0947 1.0976 Frc consts -- 5.8476 6.1040 6.1969 IR Inten -- 35.8540 9.0372 30.9180 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.04 0.03 0.00 0.02 -0.01 0.06 0.02 -0.01 0.06 13 6 0.04 -0.03 0.00 -0.02 -0.01 -0.06 0.02 0.01 0.06 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 20 1 0.03 0.09 0.25 0.05 0.24 0.63 -0.05 -0.23 -0.61 21 1 -0.57 0.20 -0.25 0.16 -0.06 0.05 -0.23 0.09 -0.08 22 1 0.03 -0.09 0.25 -0.05 0.24 -0.63 -0.05 0.23 -0.61 23 1 -0.57 -0.20 -0.25 -0.16 -0.06 -0.05 -0.23 -0.09 -0.08 58 59 60 A A A Frequencies -- 3185.4248 3189.8660 3200.6279 Red. masses -- 1.0860 1.0886 1.0923 Frc consts -- 6.4926 6.5264 6.5929 IR Inten -- 1.6077 1.0671 10.2785 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.02 0.02 0.03 -0.01 0.01 0.02 0.02 -0.02 -0.04 9 6 0.02 0.02 -0.03 -0.01 -0.01 0.02 -0.02 -0.02 0.04 10 6 -0.01 -0.05 0.00 0.01 0.06 0.00 -0.01 -0.04 0.00 11 6 0.01 -0.05 0.00 0.01 -0.06 0.00 0.01 -0.04 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 -0.01 -0.01 0.00 0.01 0.01 0.01 -0.01 -0.01 15 1 -0.01 -0.01 0.01 0.00 -0.01 0.01 -0.01 -0.01 0.01 16 1 -0.08 0.53 -0.03 -0.10 0.64 -0.04 -0.07 0.45 -0.03 17 1 0.21 -0.23 -0.34 0.13 -0.14 -0.20 -0.25 0.26 0.40 18 1 -0.21 -0.23 0.34 0.13 0.14 -0.20 0.25 0.26 -0.40 19 1 0.08 0.53 0.03 -0.10 -0.64 -0.04 0.07 0.45 0.03 20 1 0.00 0.01 0.02 0.00 -0.01 -0.02 0.00 0.00 0.01 21 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 22 1 0.00 0.01 -0.02 0.00 0.01 -0.02 0.00 0.00 -0.01 23 1 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 61 62 63 A A A Frequencies -- 3212.0461 3250.6569 3265.0264 Red. masses -- 1.0972 1.0894 1.0989 Frc consts -- 6.6697 6.7824 6.9023 IR Inten -- 5.6832 0.8539 0.6251 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 -0.04 -0.04 0.02 -0.04 -0.04 2 6 0.00 0.00 0.00 -0.02 -0.04 0.04 0.02 0.04 -0.04 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 -0.25 0.42 0.51 -0.25 0.42 0.50 15 1 0.00 0.00 0.00 0.25 0.42 -0.51 -0.25 -0.42 0.50 16 1 -0.04 0.27 -0.02 0.00 0.02 0.00 0.00 -0.01 0.00 17 1 -0.30 0.32 0.48 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.30 -0.32 0.48 0.00 0.00 0.00 0.00 0.00 0.00 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 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 21 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 23 1 0.01 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 8 and mass 15.99491 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1474.396842128.883442790.64074 X 0.99985 0.00000 -0.01721 Y 0.00000 1.00000 0.00000 Z 0.01721 0.00000 0.99985 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05875 0.04069 0.03104 Rotational constants (GHZ): 1.22405 0.84774 0.64671 1 imaginary frequencies ignored. Zero-point vibrational energy 475886.3 (Joules/Mol) 113.73955 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 85.80 170.26 181.47 236.75 252.48 (Kelvin) 300.14 348.67 525.42 588.54 596.88 773.40 794.56 853.47 864.15 899.54 1032.72 1051.43 1074.68 1093.16 1171.63 1206.63 1218.98 1242.62 1286.03 1298.44 1317.17 1351.08 1415.03 1422.94 1473.96 1480.63 1515.12 1529.49 1559.70 1603.64 1707.88 1715.59 1778.85 1822.80 1857.79 1897.41 1928.55 1973.42 2024.70 2067.09 2132.87 2181.35 2209.26 2242.09 2286.85 2667.29 2752.90 4365.90 4389.15 4426.07 4453.74 4583.11 4589.50 4604.98 4621.41 4676.96 4697.64 Zero-point correction= 0.181256 (Hartree/Particle) Thermal correction to Energy= 0.191610 Thermal correction to Enthalpy= 0.192554 Thermal correction to Gibbs Free Energy= 0.145068 Sum of electronic and zero-point Energies= -612.502141 Sum of electronic and thermal Energies= -612.491787 Sum of electronic and thermal Enthalpies= -612.490843 Sum of electronic and thermal Free Energies= -612.538329 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 120.237 40.809 99.943 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.550 Vibrational 118.459 34.847 27.955 Vibration 1 0.597 1.974 4.469 Vibration 2 0.608 1.934 3.127 Vibration 3 0.611 1.927 3.004 Vibration 4 0.623 1.886 2.497 Vibration 5 0.627 1.873 2.376 Vibration 6 0.642 1.828 2.056 Vibration 7 0.659 1.775 1.786 Vibration 8 0.738 1.544 1.100 Vibration 9 0.773 1.451 0.930 Vibration 10 0.778 1.438 0.910 Vibration 11 0.893 1.167 0.571 Vibration 12 0.908 1.135 0.540 Vibration 13 0.951 1.046 0.462 Vibration 14 0.959 1.030 0.449 Q Log10(Q) Ln(Q) Total Bot 0.187782D-66 -66.726345 -153.643087 Total V=0 0.441798D+17 16.645224 38.327045 Vib (Bot) 0.189783D-80 -80.721742 -185.868680 Vib (Bot) 1 0.346279D+01 0.539426 1.242074 Vib (Bot) 2 0.172762D+01 0.237448 0.546744 Vib (Bot) 3 0.161787D+01 0.208944 0.481111 Vib (Bot) 4 0.122685D+01 0.088793 0.204453 Vib (Bot) 5 0.114632D+01 0.059308 0.136561 Vib (Bot) 6 0.952627D+00 -0.021077 -0.048532 Vib (Bot) 7 0.808243D+00 -0.092458 -0.212892 Vib (Bot) 8 0.500171D+00 -0.300881 -0.692804 Vib (Bot) 9 0.432823D+00 -0.363690 -0.837426 Vib (Bot) 10 0.424915D+00 -0.371698 -0.855866 Vib (Bot) 11 0.295426D+00 -0.529552 -1.219338 Vib (Bot) 12 0.283558D+00 -0.547358 -1.260339 Vib (Bot) 13 0.253484D+00 -0.596050 -1.372456 Vib (Bot) 14 0.248454D+00 -0.604754 -1.392497 Vib (V=0) 0.446506D+03 2.649827 6.101452 Vib (V=0) 1 0.399870D+01 0.601919 1.385970 Vib (V=0) 2 0.229852D+01 0.361448 0.832264 Vib (V=0) 3 0.219337D+01 0.341112 0.785440 Vib (V=0) 4 0.182483D+01 0.261222 0.601486 Vib (V=0) 5 0.175062D+01 0.243193 0.559972 Vib (V=0) 6 0.157587D+01 0.197521 0.454808 Vib (V=0) 7 0.145040D+01 0.161487 0.371838 Vib (V=0) 8 0.120723D+01 0.081789 0.188327 Vib (V=0) 9 0.116131D+01 0.064950 0.149552 Vib (V=0) 10 0.115617D+01 0.063020 0.145109 Vib (V=0) 11 0.108075D+01 0.033727 0.077660 Vib (V=0) 12 0.107481D+01 0.031331 0.072143 Vib (V=0) 13 0.106058D+01 0.025545 0.058819 Vib (V=0) 14 0.105833D+01 0.024620 0.056690 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.105945D+07 6.025082 13.873263 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003485 0.000004551 0.000000268 2 6 -0.000003028 0.000003689 0.000000341 3 6 -0.000005490 0.000003767 -0.000004668 4 8 -0.000005995 0.000003457 -0.000007646 5 6 -0.000005576 0.000003753 -0.000004432 6 8 -0.000006217 0.000003967 -0.000006120 7 8 -0.000006283 0.000004008 -0.000006302 8 6 0.000002158 -0.000004065 -0.000003851 9 6 0.000002574 -0.000004378 -0.000003267 10 6 0.000001739 -0.000002011 0.000000888 11 6 0.000002012 -0.000002515 0.000000421 12 6 0.000004139 -0.000001882 0.000005500 13 6 0.000003897 -0.000001595 0.000005433 14 1 -0.000002920 0.000005402 0.000003220 15 1 -0.000002985 0.000005539 0.000003341 16 1 0.000001631 -0.000001745 0.000000484 17 1 0.000001376 -0.000005728 -0.000006731 18 1 0.000001379 -0.000005724 -0.000006697 19 1 0.000001580 -0.000001737 0.000000339 20 1 0.000003052 0.000000806 0.000007916 21 1 0.000006708 -0.000004300 0.000006658 22 1 0.000002973 0.000001123 0.000008242 23 1 0.000006762 -0.000004381 0.000006663 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008242 RMS 0.000004352 1\1\GINC-CX1-29-9-4\Freq\RB3LYP\6-31G(d)\C10H10O3\SCAN-USER-1\06-Feb-2 014\0\\# opt=(calcall,tight,qst2,tight) freq b3lyp/6-31g(d) geom=conne ctivity\\Title Card Required\\0,1\C,-0.6120236578,0.8508625256,0.03142 5071\C,-1.6194030476,0.0165162232,0.5133234554\C,-2.7412066748,0.87820 26122,0.9468853735\O,-2.4206753175,2.194176254,0.5924947885\C,-1.09091 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File lengths (MBytes): RWF= 137 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 6 18:37:28 2014. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,7=20,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=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=1,7=20,10=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.6120236578,0.8508625256,0.031425071 C,0,-1.6194030476,0.0165162232,0.5133234554 C,0,-2.7412066748,0.8782026122,0.9468853735 O,0,-2.4206753175,2.194176254,0.5924947885 C,0,-1.0909144876,2.2450299737,0.1574326353 O,0,-3.7748713631,0.604133813,1.49514008 O,0,-0.5339001797,3.2884197858,-0.0552455538 C,0,-2.9929682991,0.2371623816,-1.9628142197 C,0,-1.9790198756,1.0769444922,-2.4478757693 C,0,-0.6541270421,0.7112558782,-2.2322362281 C,0,-2.6278068978,-0.923407921,-1.2880525664 C,0,-1.3935241553,-1.6859684014,-1.7245252241 C,0,-0.2674401097,-0.7533167145,-2.2632007962 H,0,0.4492580924,0.6421806327,0.0199245483 H,0,-1.4918334479,-0.9654994726,0.9484918434 H,0,-3.393994326,-1.493220538,-0.7675691025 H,0,-4.0146952972,0.6026174221,-1.9047630126 H,0,-2.220706783,2.0884508523,-2.7629886399 H,0,0.1329542872,1.4279138833,-2.4548056111 H,0,0.6718704744,-0.9141272978,-1.7236519697 H,0,-0.0556923386,-1.0072758902,-3.3102489643 H,0,-1.0266129151,-2.3208921067,-0.911183101 H,0,-1.7064354483,-2.3744152775,-2.5206215667 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.394 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.4795 calculate D2E/DX2 analytically ! ! R3 R(1,10) 2.2684 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.0817 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4795 calculate D2E/DX2 analytically ! ! R6 R(2,11) 2.2683 calculate D2E/DX2 analytically ! ! R7 R(2,15) 1.0817 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.4 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.2017 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.4 calculate D2E/DX2 analytically ! ! R11 R(5,7) 1.2017 calculate D2E/DX2 analytically ! ! R12 R(8,9) 1.4031 calculate D2E/DX2 analytically ! ! R13 R(8,11) 1.3912 calculate D2E/DX2 analytically ! ! R14 R(8,17) 1.0867 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.3912 calculate D2E/DX2 analytically ! ! R16 R(9,18) 1.0867 calculate D2E/DX2 analytically ! ! R17 R(10,13) 1.5151 calculate D2E/DX2 analytically ! ! R18 R(10,19) 1.0875 calculate D2E/DX2 analytically ! ! R19 R(11,12) 1.5151 calculate D2E/DX2 analytically ! ! R20 R(11,16) 1.0875 calculate D2E/DX2 analytically ! ! R21 R(12,13) 1.5582 calculate D2E/DX2 analytically ! ! R22 R(12,22) 1.0951 calculate D2E/DX2 analytically ! ! R23 R(12,23) 1.098 calculate D2E/DX2 analytically ! ! R24 R(13,20) 1.0951 calculate D2E/DX2 analytically ! ! R25 R(13,21) 1.098 calculate D2E/DX2 analytically ! ! R26 R(15,22) 2.3477 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 107.4971 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 107.1416 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 126.6731 calculate D2E/DX2 analytically ! ! A4 A(5,1,10) 97.8732 calculate D2E/DX2 analytically ! ! A5 A(5,1,14) 120.0192 calculate D2E/DX2 analytically ! ! A6 A(10,1,14) 89.7552 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 107.497 calculate D2E/DX2 analytically ! ! A8 A(1,2,11) 107.1424 calculate D2E/DX2 analytically ! ! A9 A(1,2,15) 126.6729 calculate D2E/DX2 analytically ! ! A10 A(3,2,11) 97.873 calculate D2E/DX2 analytically ! ! A11 A(3,2,15) 120.0191 calculate D2E/DX2 analytically ! ! A12 A(11,2,15) 89.7553 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 107.438 calculate D2E/DX2 analytically ! ! A14 A(2,3,6) 130.7724 calculate D2E/DX2 analytically ! ! A15 A(4,3,6) 121.7878 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 109.284 calculate D2E/DX2 analytically ! ! A17 A(1,5,4) 107.438 calculate D2E/DX2 analytically ! ! A18 A(1,5,7) 130.7726 calculate D2E/DX2 analytically ! ! A19 A(4,5,7) 121.7877 calculate D2E/DX2 analytically ! ! A20 A(9,8,11) 118.5083 calculate D2E/DX2 analytically ! ! A21 A(9,8,17) 119.7788 calculate D2E/DX2 analytically ! ! A22 A(11,8,17) 120.094 calculate D2E/DX2 analytically ! ! A23 A(8,9,10) 118.5084 calculate D2E/DX2 analytically ! ! A24 A(8,9,18) 119.7788 calculate D2E/DX2 analytically ! ! A25 A(10,9,18) 120.0938 calculate D2E/DX2 analytically ! ! A26 A(1,10,9) 98.985 calculate D2E/DX2 analytically ! ! A27 A(1,10,13) 94.3099 calculate D2E/DX2 analytically ! ! A28 A(1,10,19) 98.6413 calculate D2E/DX2 analytically ! ! A29 A(9,10,13) 119.602 calculate D2E/DX2 analytically ! ! A30 A(9,10,19) 118.9666 calculate D2E/DX2 analytically ! ! A31 A(13,10,19) 116.6237 calculate D2E/DX2 analytically ! ! A32 A(2,11,8) 98.9854 calculate D2E/DX2 analytically ! ! A33 A(2,11,12) 94.3111 calculate D2E/DX2 analytically ! ! A34 A(2,11,16) 98.6411 calculate D2E/DX2 analytically ! ! A35 A(8,11,12) 119.6015 calculate D2E/DX2 analytically ! ! A36 A(8,11,16) 118.9665 calculate D2E/DX2 analytically ! ! A37 A(12,11,16) 116.6237 calculate D2E/DX2 analytically ! ! A38 A(11,12,13) 112.7726 calculate D2E/DX2 analytically ! ! A39 A(11,12,22) 110.5361 calculate D2E/DX2 analytically ! ! A40 A(11,12,23) 106.9947 calculate D2E/DX2 analytically ! ! A41 A(13,12,22) 111.201 calculate D2E/DX2 analytically ! ! A42 A(13,12,23) 109.3039 calculate D2E/DX2 analytically ! ! A43 A(22,12,23) 105.6908 calculate D2E/DX2 analytically ! ! A44 A(10,13,12) 112.7725 calculate D2E/DX2 analytically ! ! A45 A(10,13,20) 110.5359 calculate D2E/DX2 analytically ! ! A46 A(10,13,21) 106.9949 calculate D2E/DX2 analytically ! ! A47 A(12,13,20) 111.2011 calculate D2E/DX2 analytically ! ! A48 A(12,13,21) 109.304 calculate D2E/DX2 analytically ! ! A49 A(20,13,21) 105.6907 calculate D2E/DX2 analytically ! ! A50 A(2,15,22) 103.2278 calculate D2E/DX2 analytically ! ! A51 A(12,22,15) 100.7891 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) -0.0002 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,11) 104.3316 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,15) -152.7177 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,3) -104.3319 calculate D2E/DX2 analytically ! ! D5 D(10,1,2,11) -0.0001 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,15) 102.9506 calculate D2E/DX2 analytically ! ! D7 D(14,1,2,3) 152.7181 calculate D2E/DX2 analytically ! ! D8 D(14,1,2,11) -102.9501 calculate D2E/DX2 analytically ! ! D9 D(14,1,2,15) 0.0006 calculate D2E/DX2 analytically ! ! D10 D(2,1,5,4) -5.5396 calculate D2E/DX2 analytically ! ! D11 D(2,1,5,7) 174.9537 calculate D2E/DX2 analytically ! ! D12 D(10,1,5,4) 105.2886 calculate D2E/DX2 analytically ! ! D13 D(10,1,5,7) -74.2182 calculate D2E/DX2 analytically ! ! D14 D(14,1,5,4) -160.4149 calculate D2E/DX2 analytically ! ! D15 D(14,1,5,7) 20.0784 calculate D2E/DX2 analytically ! ! D16 D(2,1,10,9) 56.327 calculate D2E/DX2 analytically ! ! D17 D(2,1,10,13) -64.5665 calculate D2E/DX2 analytically ! ! D18 D(2,1,10,19) 177.6577 calculate D2E/DX2 analytically ! ! D19 D(5,1,10,9) -54.7903 calculate D2E/DX2 analytically ! ! D20 D(5,1,10,13) -175.6838 calculate D2E/DX2 analytically ! ! D21 D(5,1,10,19) 66.5404 calculate D2E/DX2 analytically ! ! D22 D(14,1,10,9) -175.0861 calculate D2E/DX2 analytically ! ! D23 D(14,1,10,13) 64.0204 calculate D2E/DX2 analytically ! ! D24 D(14,1,10,19) -53.7554 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,4) 5.5399 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,6) -174.9537 calculate D2E/DX2 analytically ! ! D27 D(11,2,3,4) -105.289 calculate D2E/DX2 analytically ! ! D28 D(11,2,3,6) 74.2175 calculate D2E/DX2 analytically ! ! D29 D(15,2,3,4) 160.4144 calculate D2E/DX2 analytically ! ! D30 D(15,2,3,6) -20.0792 calculate D2E/DX2 analytically ! ! D31 D(1,2,11,8) -56.3271 calculate D2E/DX2 analytically ! ! D32 D(1,2,11,12) 64.5662 calculate D2E/DX2 analytically ! ! D33 D(1,2,11,16) -177.6577 calculate D2E/DX2 analytically ! ! D34 D(3,2,11,8) 54.7903 calculate D2E/DX2 analytically ! ! D35 D(3,2,11,12) 175.6836 calculate D2E/DX2 analytically ! ! D36 D(3,2,11,16) -66.5403 calculate D2E/DX2 analytically ! ! D37 D(15,2,11,8) 175.0861 calculate D2E/DX2 analytically ! ! D38 D(15,2,11,12) -64.0206 calculate D2E/DX2 analytically ! ! D39 D(15,2,11,16) 53.7555 calculate D2E/DX2 analytically ! ! D40 D(1,2,15,22) -74.5382 calculate D2E/DX2 analytically ! ! D41 D(3,2,15,22) 135.7864 calculate D2E/DX2 analytically ! ! D42 D(2,3,4,5) -9.1549 calculate D2E/DX2 analytically ! ! D43 D(6,3,4,5) 171.2849 calculate D2E/DX2 analytically ! ! D44 D(3,4,5,1) 9.1547 calculate D2E/DX2 analytically ! ! D45 D(3,4,5,7) -171.2847 calculate D2E/DX2 analytically ! ! D46 D(11,8,9,10) -0.0002 calculate D2E/DX2 analytically ! ! D47 D(11,8,9,18) -165.5153 calculate D2E/DX2 analytically ! ! D48 D(17,8,9,10) 165.515 calculate D2E/DX2 analytically ! ! D49 D(17,8,9,18) -0.0001 calculate D2E/DX2 analytically ! ! D50 D(9,8,11,2) 64.8207 calculate D2E/DX2 analytically ! ! D51 D(9,8,11,12) -35.3955 calculate D2E/DX2 analytically ! ! D52 D(9,8,11,16) 169.9733 calculate D2E/DX2 analytically ! ! D53 D(17,8,11,2) -100.6474 calculate D2E/DX2 analytically ! ! D54 D(17,8,11,12) 159.1364 calculate D2E/DX2 analytically ! ! D55 D(17,8,11,16) 4.5051 calculate D2E/DX2 analytically ! ! D56 D(8,9,10,1) -64.8198 calculate D2E/DX2 analytically ! ! D57 D(8,9,10,13) 35.3948 calculate D2E/DX2 analytically ! ! D58 D(8,9,10,19) -169.9723 calculate D2E/DX2 analytically ! ! D59 D(18,9,10,1) 100.6483 calculate D2E/DX2 analytically ! ! D60 D(18,9,10,13) -159.137 calculate D2E/DX2 analytically ! ! D61 D(18,9,10,19) -4.5042 calculate D2E/DX2 analytically ! ! D62 D(1,10,13,12) 69.3785 calculate D2E/DX2 analytically ! ! D63 D(1,10,13,20) -55.7972 calculate D2E/DX2 analytically ! ! D64 D(1,10,13,21) -170.4094 calculate D2E/DX2 analytically ! ! D65 D(9,10,13,12) -33.5036 calculate D2E/DX2 analytically ! ! D66 D(9,10,13,20) -158.6794 calculate D2E/DX2 analytically ! ! D67 D(9,10,13,21) 86.7085 calculate D2E/DX2 analytically ! ! D68 D(19,10,13,12) 171.2855 calculate D2E/DX2 analytically ! ! D69 D(19,10,13,20) 46.1098 calculate D2E/DX2 analytically ! ! D70 D(19,10,13,21) -68.5024 calculate D2E/DX2 analytically ! ! D71 D(2,11,12,13) -69.3767 calculate D2E/DX2 analytically ! ! D72 D(2,11,12,22) 55.7992 calculate D2E/DX2 analytically ! ! D73 D(2,11,12,23) 170.4114 calculate D2E/DX2 analytically ! ! D74 D(8,11,12,13) 33.5065 calculate D2E/DX2 analytically ! ! D75 D(8,11,12,22) 158.6824 calculate D2E/DX2 analytically ! ! D76 D(8,11,12,23) -86.7054 calculate D2E/DX2 analytically ! ! D77 D(16,11,12,13) -171.2842 calculate D2E/DX2 analytically ! ! D78 D(16,11,12,22) -46.1083 calculate D2E/DX2 analytically ! ! D79 D(16,11,12,23) 68.5039 calculate D2E/DX2 analytically ! ! D80 D(11,12,13,10) -0.0019 calculate D2E/DX2 analytically ! ! D81 D(11,12,13,20) 124.8116 calculate D2E/DX2 analytically ! ! D82 D(11,12,13,21) -118.8784 calculate D2E/DX2 analytically ! ! D83 D(22,12,13,10) -124.8157 calculate D2E/DX2 analytically ! ! D84 D(22,12,13,20) -0.0022 calculate D2E/DX2 analytically ! ! D85 D(22,12,13,21) 116.3078 calculate D2E/DX2 analytically ! ! D86 D(23,12,13,10) 118.8744 calculate D2E/DX2 analytically ! ! D87 D(23,12,13,20) -116.3122 calculate D2E/DX2 analytically ! ! D88 D(23,12,13,21) -0.0022 calculate D2E/DX2 analytically ! ! D89 D(11,12,22,15) -35.8244 calculate D2E/DX2 analytically ! ! D90 D(13,12,22,15) 90.2372 calculate D2E/DX2 analytically ! ! D91 D(23,12,22,15) -151.2557 calculate D2E/DX2 analytically ! ! D92 D(2,15,22,12) -18.3733 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.612024 0.850863 0.031425 2 6 0 -1.619403 0.016516 0.513323 3 6 0 -2.741207 0.878203 0.946885 4 8 0 -2.420675 2.194176 0.592495 5 6 0 -1.090914 2.245030 0.157433 6 8 0 -3.774871 0.604134 1.495140 7 8 0 -0.533900 3.288420 -0.055246 8 6 0 -2.992968 0.237162 -1.962814 9 6 0 -1.979020 1.076944 -2.447876 10 6 0 -0.654127 0.711256 -2.232236 11 6 0 -2.627807 -0.923408 -1.288053 12 6 0 -1.393524 -1.685968 -1.724525 13 6 0 -0.267440 -0.753317 -2.263201 14 1 0 0.449258 0.642181 0.019925 15 1 0 -1.491833 -0.965499 0.948492 16 1 0 -3.393994 -1.493221 -0.767569 17 1 0 -4.014695 0.602617 -1.904763 18 1 0 -2.220707 2.088451 -2.762989 19 1 0 0.132954 1.427914 -2.454806 20 1 0 0.671870 -0.914127 -1.723652 21 1 0 -0.055692 -1.007276 -3.310249 22 1 0 -1.026613 -2.320892 -0.911183 23 1 0 -1.706435 -2.374415 -2.520622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393977 0.000000 3 C 2.317808 1.479501 0.000000 4 O 2.321748 2.321747 1.400043 0.000000 5 C 1.479499 2.317808 2.283619 1.400046 0.000000 6 O 3.493843 2.440349 1.201732 2.275269 3.418424 7 O 2.440348 3.493843 3.418423 2.275271 1.201732 8 C 3.165836 2.840180 2.990095 3.269102 3.484937 9 C 2.840198 3.165838 3.484943 3.269116 2.990115 10 C 2.268353 2.992076 3.806650 3.646759 2.872936 11 C 2.992063 2.268323 2.872909 3.646737 3.806634 12 C 3.182706 2.820894 3.940515 4.634560 4.368763 13 C 2.820893 3.182693 4.368756 4.634559 3.940515 14 H 1.081665 2.216812 3.330770 3.312559 2.227143 15 H 2.216810 1.081666 2.227145 3.312557 3.330767 16 H 3.724578 2.658790 2.998188 4.048953 4.487128 17 H 3.922834 3.453706 3.135222 3.363072 3.936834 18 H 3.453728 3.922843 3.936850 3.363099 3.135252 19 H 2.658820 3.724593 4.487147 4.048978 2.998220 20 H 2.800691 3.334680 4.689703 4.958823 4.077519 21 H 3.863802 4.255943 5.374961 5.574392 4.865593 22 H 3.334730 2.800731 4.077555 4.958861 4.689746 23 H 4.255948 3.863800 4.865581 5.574375 5.374953 6 7 8 9 10 6 O 0.000000 7 O 4.484750 0.000000 8 C 3.564195 4.358441 0.000000 9 C 4.358441 3.564221 1.403072 0.000000 10 C 4.862495 3.375725 2.401569 1.391247 0.000000 11 C 3.375693 4.862484 1.391247 2.401567 2.731121 12 C 4.613201 5.316953 2.512655 2.915429 2.559524 13 C 5.316942 4.613209 2.915439 2.512661 1.515077 14 H 4.474481 2.823975 3.993021 3.489354 2.508876 15 H 2.823975 4.474478 3.489342 3.993024 3.691922 16 H 3.108668 5.617084 2.140948 3.381025 3.809441 17 H 3.408351 4.769715 1.086671 2.159614 3.378233 18 H 4.769726 3.408389 2.159615 1.086671 2.152333 19 H 5.617098 3.108708 3.381026 2.140949 1.087489 20 H 5.695547 4.679622 3.848858 3.393536 2.158425 21 H 6.286549 5.410798 3.462917 2.964262 2.115086 22 H 4.679647 5.695593 3.393542 3.848870 3.328340 23 H 5.410778 6.286543 2.964229 3.462871 3.272902 11 12 13 14 15 11 C 0.000000 12 C 1.515078 0.000000 13 C 2.559527 1.558228 0.000000 14 H 3.691910 3.443723 2.770150 0.000000 15 H 2.508852 2.770155 3.443709 2.686021 0.000000 16 H 1.087489 2.225937 3.543969 4.466618 2.615640 17 H 2.152335 3.484343 4.001119 4.861365 4.118845 18 H 3.378233 4.001110 3.484348 4.118861 4.861374 19 H 3.809439 3.543968 2.225937 2.615667 4.466631 20 H 3.328318 2.204902 1.095115 2.347703 3.438693 21 H 3.272932 2.182874 1.098017 3.750432 4.494566 22 H 2.158429 1.095115 2.204901 3.438743 2.347746 23 H 2.115083 1.098017 2.182873 4.494579 3.750446 16 17 18 19 20 16 H 0.000000 17 H 2.463943 0.000000 18 H 4.264584 2.482468 0.000000 19 H 4.880488 4.264582 2.463941 0.000000 20 H 4.216717 4.929220 4.296824 2.512006 0.000000 21 H 4.224408 4.498983 3.817107 2.587957 1.747946 22 H 2.512003 4.296830 4.929234 4.216742 2.350306 23 H 2.587963 3.817076 4.498932 4.224381 2.902403 21 22 23 21 H 0.000000 22 H 2.902377 0.000000 23 H 2.284192 1.747946 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 -0.381792 -0.696992 -1.056051 2 6 0 -0.381788 0.696985 -1.056049 3 6 0 -1.508552 1.141808 -0.206663 4 8 0 -2.069644 0.000001 0.377778 5 6 0 -1.508555 -1.141811 -0.206664 6 8 0 -1.936779 2.242375 0.015899 7 8 0 -1.936790 -2.242374 0.015899 8 6 0 0.933943 0.701540 1.460984 9 6 0 0.933957 -0.701532 1.460992 10 6 0 1.310847 -1.365561 0.297984 11 6 0 1.310825 1.365559 0.297967 12 6 0 2.397434 0.779115 -0.579999 13 6 0 2.397430 -0.779114 -0.580010 14 1 0 -0.005459 -1.343016 -1.837733 15 1 0 -0.005457 1.343005 -1.837736 16 1 0 1.158048 2.440242 0.232021 17 1 0 0.427998 1.241237 2.256973 18 1 0 0.428023 -1.241231 2.256989 19 1 0 1.158076 -2.440246 0.232047 20 1 0 2.323968 -1.175146 -1.598361 21 1 0 3.357005 -1.142101 -0.188731 22 1 0 2.324013 1.175160 -1.598349 23 1 0 3.356995 1.142091 -0.188679 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240539 0.8477407 0.6467121 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.3688158425 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.24D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -612.683396769 A.U. after 1 cycles NFock= 1 Conv=0.29D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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. 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=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.76D+02 8.45D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.25D+01 6.82D-01. 69 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 6.44D-01 1.30D-01. 69 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.67D-03 1.59D-02. 69 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.18D-05 5.88D-04. 50 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.06D-08 1.65D-05. 11 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 8.01D-12 3.42D-07. 3 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 7.59D-15 1.17D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 409 with 72 vectors. Isotropic polarizability for W= 0.000000 110.24 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20128 -19.14544 -19.14544 -10.32361 -10.32359 Alpha occ. eigenvalues -- -10.23150 -10.23148 -10.22562 -10.22505 -10.21707 Alpha occ. eigenvalues -- -10.21690 -10.20981 -10.20929 -1.12094 -1.05653 Alpha occ. eigenvalues -- -1.01835 -0.87275 -0.81556 -0.77179 -0.77020 Alpha occ. eigenvalues -- -0.68414 -0.64120 -0.62294 -0.61480 -0.57389 Alpha occ. eigenvalues -- -0.53480 -0.50385 -0.49400 -0.48969 -0.47056 Alpha occ. eigenvalues -- -0.46069 -0.44484 -0.43822 -0.43492 -0.42617 Alpha occ. eigenvalues -- -0.42026 -0.39956 -0.38854 -0.38175 -0.36456 Alpha occ. eigenvalues -- -0.35777 -0.34491 -0.31580 -0.29678 -0.27217 Alpha occ. eigenvalues -- -0.26655 -0.24229 Alpha virt. eigenvalues -- -0.06773 -0.05260 0.01825 0.05337 0.05760 Alpha virt. eigenvalues -- 0.09716 0.10259 0.10575 0.12022 0.13758 Alpha virt. eigenvalues -- 0.14171 0.15264 0.16666 0.17508 0.17706 Alpha virt. eigenvalues -- 0.19838 0.21243 0.22065 0.22443 0.25425 Alpha virt. eigenvalues -- 0.27491 0.27658 0.30572 0.32446 0.38985 Alpha virt. eigenvalues -- 0.39925 0.42227 0.44300 0.45561 0.46120 Alpha virt. eigenvalues -- 0.48479 0.49903 0.52377 0.54085 0.54211 Alpha virt. eigenvalues -- 0.55883 0.56251 0.57122 0.59322 0.61788 Alpha virt. eigenvalues -- 0.62011 0.63279 0.64374 0.65598 0.67824 Alpha virt. eigenvalues -- 0.70069 0.71690 0.72985 0.75264 0.77415 Alpha virt. eigenvalues -- 0.77519 0.78678 0.81831 0.82096 0.82294 Alpha virt. eigenvalues -- 0.82948 0.83576 0.84459 0.85551 0.86019 Alpha virt. eigenvalues -- 0.86573 0.87610 0.89303 0.90772 0.92058 Alpha virt. eigenvalues -- 0.94368 0.94390 0.97258 0.99761 1.03103 Alpha virt. eigenvalues -- 1.04347 1.04431 1.07565 1.07801 1.08165 Alpha virt. eigenvalues -- 1.14948 1.15945 1.18249 1.19679 1.23766 Alpha virt. eigenvalues -- 1.24276 1.31787 1.35072 1.35628 1.37409 Alpha virt. eigenvalues -- 1.38494 1.40377 1.43687 1.45295 1.48598 Alpha virt. eigenvalues -- 1.50208 1.51624 1.52384 1.61584 1.63366 Alpha virt. eigenvalues -- 1.69145 1.71425 1.72023 1.73008 1.76304 Alpha virt. eigenvalues -- 1.77755 1.77918 1.79645 1.80456 1.82033 Alpha virt. eigenvalues -- 1.82443 1.84876 1.85991 1.86527 1.89842 Alpha virt. eigenvalues -- 1.92884 1.95318 1.96029 1.98631 2.01078 Alpha virt. eigenvalues -- 2.04059 2.05344 2.07178 2.08685 2.08813 Alpha virt. eigenvalues -- 2.13517 2.14459 2.22479 2.22562 2.26000 Alpha virt. eigenvalues -- 2.26700 2.29474 2.29540 2.31463 2.37115 Alpha virt. eigenvalues -- 2.37561 2.38760 2.41450 2.42271 2.46731 Alpha virt. eigenvalues -- 2.52135 2.57991 2.58156 2.62351 2.64350 Alpha virt. eigenvalues -- 2.65796 2.67078 2.67365 2.69212 2.69764 Alpha virt. eigenvalues -- 2.72640 2.81356 2.83419 2.89750 2.92083 Alpha virt. eigenvalues -- 2.99340 3.03256 3.08486 3.14578 3.23702 Alpha virt. eigenvalues -- 4.03890 4.09581 4.10947 4.17762 4.30263 Alpha virt. eigenvalues -- 4.34171 4.40754 4.41730 4.50917 4.54858 Alpha virt. eigenvalues -- 4.55468 4.74084 4.93953 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.397108 0.368477 -0.030439 -0.099416 0.325401 0.003664 2 C 0.368477 5.397112 0.325398 -0.099416 -0.030439 -0.074189 3 C -0.030439 0.325398 4.305760 0.215545 -0.025546 0.610137 4 O -0.099416 -0.099416 0.215545 8.360694 0.215543 -0.065070 5 C 0.325401 -0.030439 -0.025546 0.215543 4.305760 0.000059 6 O 0.003664 -0.074189 0.610137 -0.065070 0.000059 7.984612 7 O -0.074189 0.003664 0.000059 -0.065070 0.610138 -0.000027 8 C -0.030023 -0.003740 -0.002570 0.003592 -0.000913 -0.002276 9 C -0.003738 -0.030022 -0.000912 0.003591 -0.002570 0.000144 10 C 0.100676 -0.018695 0.000234 -0.002027 -0.005499 0.000023 11 C -0.018696 0.100678 -0.005500 -0.002028 0.000234 -0.002597 12 C -0.010361 -0.012749 0.000742 -0.000007 0.000133 0.000089 13 C -0.012748 -0.010361 0.000133 -0.000007 0.000742 0.000000 14 H 0.356128 -0.030382 0.003712 0.002655 -0.026620 -0.000034 15 H -0.030382 0.356128 -0.026620 0.002655 0.003712 0.000418 16 H 0.001416 -0.013643 -0.000207 0.000070 -0.000021 0.002778 17 H -0.000076 0.000664 0.001552 -0.000306 -0.000066 0.000300 18 H 0.000664 -0.000076 -0.000066 -0.000306 0.001552 0.000002 19 H -0.013642 0.001416 -0.000021 0.000070 -0.000207 0.000000 20 H -0.005207 0.001199 -0.000019 0.000000 0.000255 0.000000 21 H 0.002101 0.000187 0.000002 0.000000 -0.000028 0.000000 22 H 0.001199 -0.005207 0.000255 0.000000 -0.000019 0.000004 23 H 0.000187 0.002101 -0.000028 0.000000 0.000002 -0.000001 7 8 9 10 11 12 1 C -0.074189 -0.030023 -0.003738 0.100676 -0.018696 -0.010361 2 C 0.003664 -0.003740 -0.030022 -0.018695 0.100678 -0.012749 3 C 0.000059 -0.002570 -0.000912 0.000234 -0.005500 0.000742 4 O -0.065070 0.003592 0.003591 -0.002027 -0.002028 -0.000007 5 C 0.610138 -0.000913 -0.002570 -0.005499 0.000234 0.000133 6 O -0.000027 -0.002276 0.000144 0.000023 -0.002597 0.000089 7 O 7.984610 0.000144 -0.002276 -0.002597 0.000023 0.000000 8 C 0.000144 4.895990 0.512288 -0.042801 0.546448 -0.031222 9 C -0.002276 0.512288 4.895983 0.546452 -0.042802 -0.028368 10 C -0.002597 -0.042801 0.546452 4.989201 -0.021651 -0.031955 11 C 0.000023 0.546448 -0.042802 -0.021651 4.989209 0.372818 12 C 0.000000 -0.031222 -0.028368 -0.031955 0.372818 5.061507 13 C 0.000089 -0.028368 -0.031222 0.372818 -0.031954 0.327555 14 H 0.000418 0.000618 0.000292 -0.009884 0.000943 -0.000388 15 H -0.000034 0.000292 0.000618 0.000943 -0.009885 -0.003140 16 H 0.000000 -0.038225 0.006671 0.000227 0.364727 -0.045641 17 H 0.000002 0.372197 -0.045388 0.005500 -0.047015 0.005056 18 H 0.000300 -0.045388 0.372197 -0.047015 0.005500 -0.000087 19 H 0.002777 0.006671 -0.038225 0.364728 0.000227 0.004711 20 H 0.000004 0.000743 0.003594 -0.033835 0.001400 -0.029468 21 H -0.000001 0.001668 -0.005806 -0.035599 0.001682 -0.032128 22 H 0.000000 0.003594 0.000743 0.001401 -0.033834 0.364448 23 H 0.000000 -0.005806 0.001668 0.001682 -0.035599 0.375139 13 14 15 16 17 18 1 C -0.012748 0.356128 -0.030382 0.001416 -0.000076 0.000664 2 C -0.010361 -0.030382 0.356128 -0.013643 0.000664 -0.000076 3 C 0.000133 0.003712 -0.026620 -0.000207 0.001552 -0.000066 4 O -0.000007 0.002655 0.002655 0.000070 -0.000306 -0.000306 5 C 0.000742 -0.026620 0.003712 -0.000021 -0.000066 0.001552 6 O 0.000000 -0.000034 0.000418 0.002778 0.000300 0.000002 7 O 0.000089 0.000418 -0.000034 0.000000 0.000002 0.000300 8 C -0.028368 0.000618 0.000292 -0.038225 0.372197 -0.045388 9 C -0.031222 0.000292 0.000618 0.006671 -0.045388 0.372197 10 C 0.372818 -0.009884 0.000943 0.000227 0.005500 -0.047015 11 C -0.031954 0.000943 -0.009885 0.364727 -0.047015 0.005500 12 C 0.327555 -0.000388 -0.003140 -0.045641 0.005056 -0.000087 13 C 5.061507 -0.003140 -0.000388 0.004711 -0.000087 0.005056 14 H -0.003140 0.527680 -0.002602 -0.000042 0.000007 -0.000073 15 H -0.000388 -0.002602 0.527679 -0.000242 -0.000073 0.000007 16 H 0.004711 -0.000042 -0.000242 0.559471 -0.006575 -0.000121 17 H -0.000087 0.000007 -0.000073 -0.006575 0.557648 -0.006169 18 H 0.005056 -0.000073 0.000007 -0.000121 -0.006169 0.557649 19 H -0.045641 -0.000242 -0.000042 -0.000004 -0.000121 -0.006575 20 H 0.364448 0.004557 -0.000242 -0.000143 0.000012 -0.000151 21 H 0.375138 0.000061 0.000014 -0.000094 -0.000002 -0.000088 22 H -0.029468 -0.000242 0.004557 -0.001301 -0.000151 0.000012 23 H -0.032128 0.000014 0.000061 -0.000718 -0.000088 -0.000002 19 20 21 22 23 1 C -0.013642 -0.005207 0.002101 0.001199 0.000187 2 C 0.001416 0.001199 0.000187 -0.005207 0.002101 3 C -0.000021 -0.000019 0.000002 0.000255 -0.000028 4 O 0.000070 0.000000 0.000000 0.000000 0.000000 5 C -0.000207 0.000255 -0.000028 -0.000019 0.000002 6 O 0.000000 0.000000 0.000000 0.000004 -0.000001 7 O 0.002777 0.000004 -0.000001 0.000000 0.000000 8 C 0.006671 0.000743 0.001668 0.003594 -0.005806 9 C -0.038225 0.003594 -0.005806 0.000743 0.001668 10 C 0.364728 -0.033835 -0.035599 0.001401 0.001682 11 C 0.000227 0.001400 0.001682 -0.033834 -0.035599 12 C 0.004711 -0.029468 -0.032128 0.364448 0.375139 13 C -0.045641 0.364448 0.375138 -0.029468 -0.032128 14 H -0.000242 0.004557 0.000061 -0.000242 0.000014 15 H -0.000042 -0.000242 0.000014 0.004557 0.000061 16 H -0.000004 -0.000143 -0.000094 -0.001301 -0.000718 17 H -0.000121 0.000012 -0.000002 -0.000151 -0.000088 18 H -0.006575 -0.000151 -0.000088 0.000012 -0.000002 19 H 0.559471 -0.001301 -0.000719 -0.000143 -0.000094 20 H -0.001301 0.587031 -0.037924 -0.009550 0.004233 21 H -0.000719 -0.037924 0.570711 0.004233 -0.011444 22 H -0.000143 -0.009550 0.004233 0.587030 -0.037924 23 H -0.000094 0.004233 -0.011444 -0.037924 0.570711 Mulliken charges: 1 1 C -0.228104 2 C -0.228106 3 C 0.628397 4 O -0.470765 5 C 0.628395 6 O -0.458034 7 O -0.458033 8 C -0.112912 9 C -0.112913 10 C -0.132326 11 C -0.132329 12 C -0.286685 13 C -0.286685 14 H 0.176566 15 H 0.176567 16 H 0.166905 17 H 0.163181 18 H 0.163180 19 H 0.166904 20 H 0.150363 21 H 0.168036 22 H 0.150363 23 H 0.168036 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.051538 2 C -0.051539 3 C 0.628397 4 O -0.470765 5 C 0.628395 6 O -0.458034 7 O -0.458033 8 C 0.050268 9 C 0.050267 10 C 0.034578 11 C 0.034575 12 C 0.031714 13 C 0.031714 APT charges: 1 1 C -0.140905 2 C -0.140889 3 C 1.079634 4 O -0.752023 5 C 1.079639 6 O -0.706657 7 O -0.706660 8 C -0.096312 9 C -0.096313 10 C 0.114594 11 C 0.114585 12 C 0.074764 13 C 0.074761 14 H 0.043498 15 H 0.043497 16 H 0.003849 17 H 0.048043 18 H 0.048042 19 H 0.003847 20 H -0.020086 21 H -0.024410 22 H -0.020087 23 H -0.024410 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.097407 2 C -0.097392 3 C 1.079634 4 O -0.752023 5 C 1.079639 6 O -0.706657 7 O -0.706660 8 C -0.048270 9 C -0.048272 10 C 0.118441 11 C 0.118434 12 C 0.030266 13 C 0.030265 Electronic spatial extent (au): = 1919.9140 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.9142 Y= 0.0000 Z= -1.5516 Tot= 6.1143 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.1741 YY= -82.0841 ZZ= -69.1610 XY= -0.0001 XZ= 0.6970 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7010 YY= -4.6111 ZZ= 8.3121 XY= -0.0001 XZ= 0.6970 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.7880 YYY= -0.0001 ZZZ= 1.7515 XYY= 27.6194 XXY= 0.0000 XXZ= -9.5772 XZZ= -7.9237 YZZ= 0.0000 YYZ= -1.0036 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1271.7361 YYYY= -846.9418 ZZZZ= -371.7370 XXXY= -0.0006 XXXZ= 3.5580 YYYX= -0.0004 YYYZ= -0.0002 ZZZX= -14.3656 ZZZY= -0.0002 XXYY= -393.4703 XXZZ= -282.7924 YYZZ= -183.2089 XXYZ= 0.0000 YYXZ= -1.2254 ZZXY= 0.0000 N-N= 8.133688158425D+02 E-N=-3.054108692056D+03 KE= 6.071004824425D+02 Exact polarizability: 116.716 0.000 120.936 1.898 0.000 93.072 Approx polarizability: 182.088 0.000 232.691 16.761 0.001 170.736 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 --- -447.0439 -14.2594 -0.0011 -0.0009 -0.0009 4.5119 Low frequencies --- 11.2916 59.6510 118.3555 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 16.2476470 23.7352866 7.2772113 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 -- -447.0433 59.6375 118.3340 Red. masses -- 7.5737 4.5306 6.0166 Frc consts -- 0.8918 0.0095 0.0496 IR Inten -- 1.4405 1.2845 0.2314 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 -0.08 0.25 0.01 0.05 -0.04 0.04 0.15 -0.02 2 6 0.27 0.08 0.25 -0.01 0.05 0.04 -0.04 0.15 0.02 3 6 0.04 0.01 0.02 -0.01 -0.03 0.10 -0.10 0.05 -0.02 4 8 0.01 0.00 -0.03 0.00 -0.07 0.00 0.00 0.00 0.00 5 6 0.04 -0.01 0.02 0.01 -0.03 -0.10 0.10 0.05 0.02 6 8 -0.01 0.00 -0.01 0.00 -0.04 0.20 -0.28 0.00 -0.10 7 8 -0.01 0.00 -0.01 0.00 -0.04 -0.20 0.28 0.00 0.10 8 6 -0.01 -0.06 0.02 0.04 0.16 -0.07 0.10 -0.04 0.04 9 6 -0.01 0.06 0.02 -0.04 0.16 0.07 -0.10 -0.04 -0.04 10 6 -0.28 0.09 -0.24 -0.05 0.02 0.15 -0.18 -0.02 -0.08 11 6 -0.28 -0.09 -0.24 0.05 0.02 -0.15 0.18 -0.02 0.08 12 6 -0.01 0.00 -0.01 -0.01 -0.11 -0.12 0.04 -0.12 -0.03 13 6 -0.01 0.00 -0.01 0.01 -0.11 0.12 -0.04 -0.12 0.03 14 1 -0.13 0.07 -0.08 0.08 0.10 -0.04 0.03 0.20 -0.07 15 1 -0.13 -0.07 -0.08 -0.08 0.10 0.04 -0.03 0.20 0.07 16 1 -0.16 -0.07 -0.14 0.12 0.03 -0.23 0.32 0.00 0.14 17 1 0.23 0.01 0.12 0.09 0.27 -0.11 0.19 -0.01 0.08 18 1 0.23 -0.01 0.12 -0.09 0.27 0.11 -0.19 -0.01 -0.08 19 1 -0.16 0.07 -0.14 -0.12 0.03 0.23 -0.32 0.00 -0.14 20 1 0.13 0.01 -0.02 0.08 -0.27 0.18 0.07 -0.15 0.03 21 1 -0.10 -0.02 0.17 -0.02 -0.04 0.25 -0.11 -0.16 0.17 22 1 0.13 -0.01 -0.02 -0.08 -0.27 -0.18 -0.07 -0.15 -0.03 23 1 -0.10 0.02 0.17 0.02 -0.04 -0.25 0.11 -0.16 -0.17 4 5 6 A A A Frequencies -- 126.1290 164.5502 175.4827 Red. masses -- 6.9820 4.9134 15.1602 Frc consts -- 0.0654 0.0784 0.2751 IR Inten -- 4.0319 0.0021 2.3968 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.17 -0.05 0.10 -0.08 0.00 0.00 -0.03 2 6 -0.03 0.00 -0.17 0.05 0.10 0.08 0.00 0.00 -0.03 3 6 0.12 0.01 0.01 -0.04 0.07 0.02 0.08 -0.02 0.06 4 8 0.20 0.00 0.08 0.00 0.07 0.00 0.53 0.00 0.55 5 6 0.12 -0.01 0.01 0.04 0.07 -0.02 0.08 0.02 0.06 6 8 0.21 0.01 0.15 -0.08 0.07 -0.03 -0.26 -0.08 -0.31 7 8 0.21 -0.01 0.15 0.08 0.07 0.03 -0.26 0.08 -0.31 8 6 -0.26 0.00 -0.09 -0.07 -0.11 -0.04 -0.05 0.00 -0.01 9 6 -0.26 0.00 -0.09 0.07 -0.11 0.04 -0.05 0.00 -0.01 10 6 -0.14 0.00 -0.05 0.23 -0.13 0.12 -0.01 0.00 0.00 11 6 -0.14 0.00 -0.05 -0.23 -0.13 -0.12 -0.01 0.00 0.00 12 6 -0.04 0.00 0.06 -0.14 -0.05 -0.08 0.00 0.00 0.02 13 6 -0.04 0.00 0.06 0.14 -0.05 0.08 0.00 0.00 0.02 14 1 -0.06 -0.01 -0.17 0.02 0.13 -0.06 -0.09 0.02 -0.09 15 1 -0.06 0.01 -0.17 -0.02 0.13 0.06 -0.09 -0.02 -0.09 16 1 -0.15 -0.01 -0.08 -0.25 -0.14 -0.09 0.01 0.01 0.01 17 1 -0.36 0.00 -0.15 -0.11 -0.13 -0.05 -0.07 0.00 -0.02 18 1 -0.36 0.00 -0.15 0.11 -0.13 0.05 -0.07 0.00 -0.02 19 1 -0.15 0.01 -0.08 0.25 -0.14 0.09 0.01 -0.01 0.01 20 1 0.06 0.00 0.06 0.23 -0.18 0.13 0.02 0.00 0.02 21 1 -0.09 0.00 0.17 0.19 0.16 0.15 -0.01 0.00 0.04 22 1 0.06 0.00 0.06 -0.23 -0.18 -0.13 0.02 0.00 0.02 23 1 -0.09 0.00 0.17 -0.19 0.16 -0.15 -0.01 0.00 0.04 7 8 9 A A A Frequencies -- 208.6092 242.3415 365.1846 Red. masses -- 1.9732 3.9025 3.2798 Frc consts -- 0.0506 0.1350 0.2577 IR Inten -- 1.0722 2.7889 0.1419 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.03 -0.03 -0.01 0.04 -0.09 -0.01 -0.15 2 6 0.02 0.03 0.03 -0.03 0.01 0.04 -0.09 0.01 -0.15 3 6 -0.02 0.01 0.02 -0.06 0.00 0.04 -0.03 0.00 -0.05 4 8 0.00 0.00 0.00 -0.07 0.00 0.02 0.05 0.00 -0.02 5 6 0.02 0.01 -0.02 -0.06 0.00 0.04 -0.03 0.00 -0.05 6 8 -0.05 0.00 0.00 -0.10 -0.02 0.06 -0.04 -0.02 0.06 7 8 0.05 0.00 0.00 -0.10 0.02 0.06 -0.04 0.02 0.06 8 6 -0.05 0.04 -0.04 -0.07 0.00 -0.15 0.17 0.00 0.06 9 6 0.05 0.04 0.04 -0.07 0.00 -0.15 0.17 0.00 0.06 10 6 0.05 -0.02 0.07 0.08 0.01 -0.10 -0.10 0.02 -0.05 11 6 -0.05 -0.02 -0.07 0.08 -0.01 -0.10 -0.10 -0.02 -0.05 12 6 0.09 -0.05 0.11 0.23 0.00 0.08 0.03 0.00 0.11 13 6 -0.09 -0.05 -0.11 0.23 0.00 0.08 0.03 0.00 0.11 14 1 0.01 0.04 -0.02 -0.07 0.01 0.00 -0.11 0.00 -0.18 15 1 -0.01 0.04 0.02 -0.07 -0.01 0.00 -0.11 0.00 -0.18 16 1 -0.03 -0.02 -0.13 0.10 0.00 -0.12 -0.17 -0.03 -0.08 17 1 -0.11 0.05 -0.08 -0.20 0.00 -0.23 0.36 -0.01 0.19 18 1 0.11 0.05 0.08 -0.20 0.00 -0.23 0.36 0.01 0.19 19 1 0.03 -0.02 0.13 0.10 0.00 -0.12 -0.17 0.03 -0.08 20 1 -0.40 0.09 -0.14 0.40 0.00 0.06 0.23 0.00 0.09 21 1 -0.03 -0.22 -0.42 0.15 -0.02 0.25 -0.04 0.01 0.31 22 1 0.40 0.09 0.14 0.40 0.00 0.06 0.23 0.00 0.09 23 1 0.03 -0.22 0.42 0.15 0.02 0.25 -0.04 -0.01 0.31 10 11 12 A A A Frequencies -- 409.0529 414.8536 537.5406 Red. masses -- 9.1848 6.2821 4.5705 Frc consts -- 0.9055 0.6370 0.7781 IR Inten -- 7.9880 1.0990 0.4757 Atom AN X Y Z X Y Z X Y Z 1 6 -0.18 0.02 0.07 0.25 -0.03 0.29 0.02 0.02 -0.01 2 6 -0.18 -0.02 0.07 -0.25 -0.03 -0.29 -0.02 0.02 0.01 3 6 -0.08 0.02 0.09 -0.12 0.07 -0.13 -0.01 -0.02 0.00 4 8 -0.20 0.00 0.24 0.00 0.06 0.00 0.00 -0.03 0.00 5 6 -0.08 -0.02 0.09 0.12 0.07 0.13 0.01 -0.02 0.00 6 8 0.25 0.22 -0.24 -0.03 0.06 0.14 0.03 0.00 -0.02 7 8 0.25 -0.22 -0.24 0.03 0.06 -0.14 -0.03 0.00 0.02 8 6 0.06 0.00 -0.02 -0.11 -0.02 -0.03 0.06 0.16 0.20 9 6 0.06 0.00 -0.02 0.11 -0.02 0.03 -0.06 0.16 -0.20 10 6 -0.05 0.00 -0.06 0.02 -0.02 -0.03 0.13 0.03 -0.09 11 6 -0.05 0.00 -0.06 -0.02 -0.02 0.03 -0.13 0.03 0.09 12 6 0.05 0.00 0.07 -0.04 -0.08 0.02 -0.15 -0.16 0.11 13 6 0.05 0.00 0.07 0.04 -0.08 -0.02 0.15 -0.16 -0.11 14 1 -0.26 -0.01 0.06 0.20 -0.14 0.36 0.04 0.04 -0.02 15 1 -0.26 0.01 0.06 -0.20 -0.14 -0.36 -0.04 0.04 0.02 16 1 -0.12 -0.02 -0.11 -0.04 -0.03 -0.04 0.06 0.05 -0.08 17 1 0.10 -0.02 0.01 -0.23 -0.07 -0.07 0.23 0.06 0.38 18 1 0.10 0.02 0.01 0.23 -0.07 0.07 -0.23 0.06 -0.38 19 1 -0.12 0.02 -0.11 0.04 -0.03 0.04 -0.06 0.05 0.08 20 1 0.20 0.00 0.05 0.02 -0.06 -0.03 0.11 -0.10 -0.13 21 1 -0.02 0.00 0.23 0.04 -0.07 -0.03 0.21 -0.10 -0.18 22 1 0.20 0.00 0.05 -0.02 -0.06 0.03 -0.11 -0.10 0.13 23 1 -0.02 0.00 0.23 -0.04 -0.07 0.03 -0.21 -0.10 0.18 13 14 15 A A A Frequencies -- 552.2467 593.1918 600.6152 Red. masses -- 3.0961 6.0100 4.7772 Frc consts -- 0.5563 1.2460 1.0154 IR Inten -- 0.4126 0.1649 5.9010 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 0.06 -0.05 -0.03 -0.05 0.20 0.12 -0.02 2 6 0.02 -0.04 -0.06 -0.05 0.03 -0.05 -0.20 0.12 0.02 3 6 -0.01 0.03 -0.05 -0.05 0.08 -0.05 -0.15 -0.11 0.08 4 8 0.00 0.04 0.00 0.05 0.00 0.01 0.00 -0.13 0.00 5 6 0.01 0.03 0.05 -0.05 -0.08 -0.05 0.15 -0.11 -0.08 6 8 -0.04 0.00 0.05 -0.01 0.09 0.02 0.15 0.06 -0.10 7 8 0.04 0.00 -0.05 -0.01 -0.09 0.02 -0.15 0.06 0.10 8 6 0.23 -0.04 0.03 -0.10 -0.03 0.21 0.08 -0.05 -0.03 9 6 -0.23 -0.04 -0.03 -0.10 0.03 0.21 -0.08 -0.05 0.03 10 6 0.07 -0.05 0.10 0.02 0.31 0.01 0.01 -0.02 0.06 11 6 -0.07 -0.05 -0.10 0.02 -0.31 0.01 -0.01 -0.02 -0.06 12 6 0.02 0.08 -0.02 0.16 -0.06 -0.13 0.03 0.04 -0.01 13 6 -0.02 0.08 0.02 0.16 0.06 -0.13 -0.03 0.04 0.01 14 1 0.00 -0.15 0.16 -0.11 0.04 -0.14 0.40 0.33 -0.10 15 1 0.00 -0.15 -0.16 -0.11 -0.04 -0.14 -0.40 0.33 0.10 16 1 -0.05 -0.04 0.02 0.12 -0.30 0.01 0.00 -0.01 0.04 17 1 0.48 0.04 0.13 -0.06 0.21 0.07 0.17 0.01 -0.01 18 1 -0.48 0.04 -0.13 -0.06 -0.21 0.07 -0.17 0.01 0.01 19 1 0.05 -0.04 -0.02 0.12 0.30 0.01 0.00 -0.01 -0.04 20 1 -0.21 0.09 0.03 -0.08 -0.04 -0.07 -0.15 0.05 0.02 21 1 0.06 0.06 -0.19 0.13 -0.11 -0.21 0.01 0.00 -0.12 22 1 0.21 0.09 -0.03 -0.08 0.04 -0.07 0.15 0.05 -0.02 23 1 -0.06 0.06 0.19 0.13 0.11 -0.21 -0.01 0.00 0.12 16 17 18 A A A Frequencies -- 625.2109 717.7786 730.7798 Red. masses -- 9.3284 8.0406 4.1074 Frc consts -- 2.1484 2.4407 1.2924 IR Inten -- 3.6274 22.4925 17.3997 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.07 -0.14 0.35 0.14 -0.04 -0.01 -0.06 2 6 0.01 0.05 0.07 0.14 0.35 -0.14 -0.04 0.01 -0.06 3 6 -0.04 0.33 -0.08 0.12 -0.04 -0.27 0.21 0.06 0.23 4 8 0.22 0.00 -0.09 0.00 -0.10 0.00 -0.06 0.00 -0.15 5 6 -0.04 -0.33 -0.08 -0.12 -0.04 0.27 0.21 -0.06 0.23 6 8 -0.10 0.35 0.07 0.10 -0.18 0.00 -0.07 0.02 -0.05 7 8 -0.10 -0.35 0.07 -0.10 -0.18 0.00 -0.07 -0.02 -0.05 8 6 0.02 0.00 -0.08 -0.02 -0.03 -0.02 -0.03 0.00 0.00 9 6 0.02 0.00 -0.08 0.02 -0.03 0.02 -0.03 0.00 0.00 10 6 0.02 -0.14 0.01 0.02 0.00 0.02 0.00 0.00 0.00 11 6 0.02 0.14 0.01 -0.02 0.00 -0.02 0.00 0.00 0.00 12 6 -0.05 0.02 0.04 -0.01 0.00 -0.01 0.00 -0.01 0.00 13 6 -0.05 -0.02 0.04 0.01 0.00 0.01 0.00 0.01 0.00 14 1 0.26 0.22 -0.04 0.01 0.29 0.28 -0.44 0.04 -0.30 15 1 0.26 -0.22 -0.04 -0.01 0.29 -0.28 -0.44 -0.04 -0.30 16 1 0.11 0.16 0.09 0.12 0.03 0.11 0.15 0.03 0.09 17 1 0.06 -0.09 0.00 -0.03 -0.03 -0.03 0.19 0.04 0.11 18 1 0.06 0.09 0.00 0.03 -0.03 0.03 0.19 -0.04 0.11 19 1 0.11 -0.16 0.09 -0.12 0.03 -0.11 0.15 -0.03 0.09 20 1 0.00 0.03 0.02 -0.04 -0.02 0.03 0.01 -0.01 0.01 21 1 -0.02 0.04 0.02 0.02 0.00 -0.02 -0.01 0.02 0.03 22 1 0.00 -0.03 0.02 0.04 -0.02 -0.03 0.01 0.01 0.01 23 1 -0.02 -0.04 0.02 -0.02 0.00 0.02 -0.01 -0.02 0.03 19 20 21 A A A Frequencies -- 746.9441 759.7858 814.3273 Red. masses -- 1.2785 8.4071 1.2311 Frc consts -- 0.4203 2.8594 0.4810 IR Inten -- 15.5464 1.8920 30.7562 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 0.13 0.05 0.21 0.02 -0.02 0.01 2 6 -0.01 -0.02 0.00 -0.13 0.05 -0.21 0.02 0.02 0.01 3 6 0.04 0.02 0.04 0.38 0.05 0.32 -0.02 -0.01 -0.02 4 8 0.01 0.00 -0.04 0.00 -0.01 0.00 0.00 0.00 0.01 5 6 0.04 -0.02 0.04 -0.38 0.05 -0.32 -0.02 0.01 -0.02 6 8 -0.02 0.01 -0.01 -0.08 -0.06 -0.09 0.01 0.00 0.00 7 8 -0.02 -0.01 -0.01 0.08 -0.06 0.09 0.01 0.00 0.00 8 6 0.06 0.01 0.02 0.01 -0.02 -0.02 0.02 0.00 0.01 9 6 0.06 -0.01 0.02 -0.01 -0.02 0.02 0.02 0.00 0.01 10 6 -0.01 0.03 0.00 0.02 0.00 0.02 -0.01 -0.05 0.01 11 6 -0.01 -0.03 0.00 -0.02 0.00 -0.02 -0.01 0.05 0.01 12 6 -0.01 0.02 0.00 -0.04 0.00 0.00 0.05 0.03 0.04 13 6 -0.01 -0.02 0.00 0.04 0.00 0.00 0.05 -0.03 0.04 14 1 0.14 -0.01 0.11 0.28 0.11 0.23 -0.34 0.10 -0.28 15 1 0.14 0.01 0.11 -0.28 0.11 -0.23 -0.34 -0.10 -0.28 16 1 -0.40 -0.11 -0.25 0.00 0.00 0.01 -0.10 0.04 -0.02 17 1 -0.41 -0.06 -0.23 0.07 0.00 0.01 -0.13 -0.08 -0.03 18 1 -0.41 0.06 -0.23 -0.07 0.00 -0.01 -0.13 0.08 -0.03 19 1 -0.40 0.11 -0.25 0.00 0.00 -0.01 -0.10 -0.04 -0.02 20 1 -0.03 -0.01 0.00 -0.06 0.01 0.00 -0.27 0.20 -0.02 21 1 0.01 -0.01 -0.02 0.08 0.01 -0.10 0.11 -0.21 -0.29 22 1 -0.03 0.01 0.00 0.06 0.01 0.00 -0.27 -0.20 -0.02 23 1 0.01 0.01 -0.02 -0.08 0.01 0.10 0.11 0.21 -0.29 22 23 24 A A A Frequencies -- 838.6486 847.2378 863.6659 Red. masses -- 2.7126 1.5549 1.3079 Frc consts -- 1.1241 0.6576 0.5748 IR Inten -- 0.6754 0.5539 20.6851 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.01 0.03 0.02 -0.02 0.01 -0.03 2 6 0.01 0.00 0.00 -0.01 0.03 -0.02 -0.02 -0.01 -0.03 3 6 -0.01 0.00 -0.01 0.01 0.00 0.00 0.02 0.01 0.03 4 8 0.00 0.00 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 5 6 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.02 -0.01 0.03 6 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 8 6 -0.04 0.01 0.07 0.05 0.04 0.09 -0.04 0.01 -0.01 9 6 -0.04 -0.01 0.07 -0.05 0.04 -0.09 -0.04 -0.01 -0.01 10 6 -0.05 -0.11 0.05 -0.02 -0.07 -0.02 -0.05 -0.02 -0.01 11 6 -0.05 0.11 0.05 0.02 -0.07 0.02 -0.05 0.02 -0.01 12 6 0.08 0.16 -0.14 0.07 0.02 0.00 0.07 0.03 0.01 13 6 0.08 -0.16 -0.14 -0.07 0.02 0.00 0.07 -0.03 0.01 14 1 -0.08 0.04 -0.08 0.00 0.04 0.00 0.34 -0.13 0.27 15 1 -0.08 -0.04 -0.08 0.00 0.04 0.00 0.34 0.13 0.27 16 1 -0.26 0.09 0.12 -0.46 -0.16 -0.33 -0.14 0.01 -0.03 17 1 -0.05 -0.04 0.10 -0.26 -0.02 -0.06 0.27 0.03 0.17 18 1 -0.05 0.04 0.10 0.26 -0.02 0.06 0.27 -0.03 0.17 19 1 -0.26 -0.09 0.12 0.46 -0.16 0.33 -0.14 -0.01 -0.03 20 1 0.32 -0.40 -0.07 0.11 0.01 -0.01 -0.14 0.17 -0.06 21 1 0.06 0.09 0.14 -0.14 0.02 0.16 0.07 -0.25 -0.20 22 1 0.32 0.40 -0.07 -0.11 0.01 0.01 -0.14 -0.17 -0.06 23 1 0.06 -0.09 0.14 0.14 0.02 -0.16 0.07 0.25 -0.20 25 26 27 A A A Frequencies -- 893.8351 902.4642 915.4806 Red. masses -- 8.3366 3.5733 2.5865 Frc consts -- 3.9242 1.7147 1.2772 IR Inten -- 4.5945 135.7866 13.2079 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 -0.04 -0.28 -0.01 0.02 -0.03 0.06 0.01 -0.01 2 6 0.31 0.04 -0.28 0.01 0.02 0.03 -0.06 0.01 0.01 3 6 -0.01 0.08 0.04 -0.04 -0.12 0.04 0.01 -0.05 -0.02 4 8 -0.33 0.00 0.29 0.00 0.33 0.00 0.00 0.17 0.00 5 6 -0.01 -0.08 0.04 0.04 -0.12 -0.04 -0.01 -0.05 0.02 6 8 -0.07 0.08 0.03 0.01 -0.09 0.00 0.01 -0.06 0.01 7 8 -0.07 -0.08 0.03 -0.01 -0.09 0.00 -0.01 -0.06 -0.01 8 6 0.03 -0.01 0.01 -0.02 -0.01 0.04 0.03 0.03 -0.05 9 6 0.03 0.01 0.01 0.02 -0.01 -0.04 -0.03 0.03 0.05 10 6 0.00 0.00 0.00 0.04 0.06 -0.01 -0.08 -0.10 0.01 11 6 0.00 0.00 0.00 -0.04 0.06 0.01 0.08 -0.10 -0.01 12 6 -0.03 -0.01 0.00 0.07 -0.01 -0.02 -0.11 0.03 0.07 13 6 -0.03 0.01 0.00 -0.07 -0.01 0.02 0.11 0.03 -0.07 14 1 0.29 -0.15 -0.22 0.49 -0.02 0.25 -0.18 0.19 -0.29 15 1 0.29 0.15 -0.22 -0.49 -0.02 -0.25 0.18 0.19 0.29 16 1 0.06 0.01 0.05 -0.01 0.07 0.09 0.09 -0.11 -0.11 17 1 -0.17 -0.04 -0.08 -0.01 -0.12 0.12 -0.02 0.21 -0.21 18 1 -0.17 0.04 -0.08 0.01 -0.12 -0.12 0.02 0.21 0.21 19 1 0.06 -0.01 0.05 0.01 0.07 -0.09 -0.09 -0.11 0.11 20 1 -0.01 -0.02 0.01 -0.01 -0.12 0.06 0.14 0.21 -0.14 21 1 0.00 0.08 0.00 -0.14 -0.10 0.13 0.18 0.16 -0.14 22 1 -0.01 0.02 0.01 0.01 -0.12 -0.06 -0.14 0.21 0.14 23 1 0.00 -0.08 0.00 0.14 -0.10 -0.13 -0.18 0.16 0.14 28 29 30 A A A Frequencies -- 939.0468 983.4948 988.9944 Red. masses -- 1.4660 1.7896 1.2803 Frc consts -- 0.7617 1.0199 0.7378 IR Inten -- 0.3002 5.7648 4.2293 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.01 -0.01 -0.02 0.00 -0.02 -0.02 -0.02 -0.01 2 6 0.07 0.01 0.01 0.02 0.00 0.02 -0.02 0.02 -0.01 3 6 -0.02 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.01 4 8 0.00 -0.04 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 5 6 0.02 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 6 8 0.00 0.03 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 8 0.00 0.03 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 6 -0.01 0.03 0.00 0.13 -0.04 -0.02 0.05 -0.03 0.00 9 6 0.01 0.03 0.00 -0.13 -0.04 0.02 0.05 0.03 0.00 10 6 -0.03 -0.08 0.01 0.00 0.09 0.00 -0.07 0.02 -0.01 11 6 0.03 -0.08 -0.01 0.00 0.09 0.00 -0.07 -0.02 -0.01 12 6 -0.02 0.03 0.05 -0.07 -0.04 0.02 0.02 0.04 0.00 13 6 0.02 0.03 -0.05 0.07 -0.04 -0.02 0.02 -0.04 0.00 14 1 0.39 -0.19 0.38 0.10 -0.06 0.09 0.03 -0.18 0.14 15 1 -0.39 -0.19 -0.38 -0.10 -0.06 -0.09 0.03 0.18 0.14 16 1 0.24 -0.05 0.01 -0.05 0.08 0.03 0.35 0.07 0.41 17 1 -0.04 0.09 -0.06 -0.51 -0.12 -0.37 -0.27 -0.11 -0.16 18 1 0.04 0.09 0.06 0.51 -0.12 0.37 -0.27 0.11 -0.16 19 1 -0.24 -0.05 -0.01 0.05 0.08 -0.03 0.35 -0.07 0.41 20 1 0.20 0.12 -0.10 -0.04 -0.04 -0.01 -0.01 0.01 -0.02 21 1 0.01 0.11 0.04 0.09 -0.07 -0.08 -0.04 -0.17 0.01 22 1 -0.20 0.12 0.10 0.04 -0.04 0.01 -0.01 -0.01 -0.02 23 1 -0.01 0.11 -0.04 -0.09 -0.07 0.08 -0.04 0.17 0.01 31 32 33 A A A Frequencies -- 1024.4573 1029.0872 1053.0649 Red. masses -- 1.6597 2.6730 1.8127 Frc consts -- 1.0263 1.6678 1.1844 IR Inten -- 1.7064 2.4741 7.7564 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.01 0.01 0.02 0.01 -0.01 0.00 -0.04 2 6 0.03 0.01 0.01 0.01 -0.02 0.01 0.01 0.00 0.04 3 6 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 -0.02 4 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 5 6 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 0.02 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 -0.05 -0.10 0.01 -0.10 -0.13 -0.05 0.00 0.03 9 6 0.00 -0.05 0.10 0.01 0.10 -0.13 0.05 0.00 -0.03 10 6 -0.04 0.07 -0.02 0.05 0.13 0.04 -0.08 -0.02 -0.05 11 6 0.04 0.07 0.02 0.05 -0.13 0.04 0.08 -0.02 0.05 12 6 -0.04 -0.03 0.08 -0.04 0.15 0.05 -0.07 0.01 -0.13 13 6 0.04 -0.03 -0.08 -0.04 -0.15 0.05 0.07 0.01 0.13 14 1 0.10 -0.05 0.11 -0.01 0.15 -0.11 0.26 -0.02 0.10 15 1 -0.10 -0.05 -0.11 -0.01 -0.15 -0.11 -0.26 -0.02 -0.10 16 1 -0.44 -0.02 -0.26 -0.25 -0.17 0.24 -0.21 -0.07 -0.16 17 1 0.37 0.05 0.07 0.23 -0.06 -0.04 0.02 0.01 0.07 18 1 -0.37 0.05 -0.07 0.23 0.06 -0.04 -0.02 0.01 -0.07 19 1 0.44 -0.02 0.26 -0.25 0.17 0.24 0.21 -0.07 0.16 20 1 0.16 -0.02 -0.10 -0.21 -0.31 0.13 -0.35 0.13 0.11 21 1 -0.02 -0.03 0.07 -0.04 -0.17 0.03 0.22 -0.07 -0.32 22 1 -0.16 -0.02 0.10 -0.21 0.31 0.13 0.35 0.13 -0.11 23 1 0.02 -0.03 -0.07 -0.04 0.17 0.03 -0.22 -0.07 0.32 34 35 36 A A A Frequencies -- 1063.0488 1084.0496 1114.5844 Red. masses -- 1.2494 2.4698 1.7506 Frc consts -- 0.8319 1.7100 1.2813 IR Inten -- 6.4597 35.3660 0.7820 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.07 0.02 0.09 -0.07 -0.11 0.00 0.00 0.00 2 6 -0.03 -0.07 0.02 -0.09 -0.07 0.11 0.00 0.00 0.00 3 6 0.03 0.01 -0.01 0.11 0.09 -0.13 0.00 0.00 0.00 4 8 -0.03 0.00 0.02 0.00 -0.03 0.00 0.00 0.00 0.00 5 6 0.03 -0.01 -0.01 -0.11 0.09 0.13 0.00 0.00 0.00 6 8 0.00 -0.02 0.00 -0.01 -0.02 0.02 0.00 0.00 0.00 7 8 0.00 0.02 0.00 0.01 -0.02 -0.02 0.00 0.00 0.00 8 6 0.01 0.02 0.01 0.01 0.00 -0.01 -0.01 0.10 0.05 9 6 0.01 -0.02 0.01 -0.01 0.00 0.01 -0.01 -0.10 0.05 10 6 -0.04 0.00 -0.01 0.03 0.00 0.02 0.04 -0.01 -0.07 11 6 -0.04 0.00 -0.01 -0.03 0.00 -0.02 0.04 0.01 -0.07 12 6 0.01 -0.01 -0.01 0.04 0.00 0.03 -0.04 0.11 0.03 13 6 0.01 0.01 -0.01 -0.04 0.00 -0.03 -0.04 -0.11 0.03 14 1 0.31 0.56 -0.21 0.54 0.28 -0.18 0.00 -0.02 0.01 15 1 0.31 -0.56 -0.21 -0.54 0.28 0.18 0.00 0.02 0.01 16 1 0.12 0.03 0.08 0.05 0.02 0.04 0.26 0.03 -0.24 17 1 -0.05 0.02 -0.03 0.01 -0.01 -0.01 0.03 0.44 -0.14 18 1 -0.05 -0.02 -0.03 -0.01 -0.01 0.01 0.03 -0.44 -0.14 19 1 0.12 -0.03 0.08 -0.05 0.02 -0.04 0.26 -0.03 -0.24 20 1 0.03 0.07 -0.03 0.10 -0.04 -0.03 -0.11 -0.16 0.05 21 1 -0.03 -0.08 0.01 -0.07 0.02 0.08 -0.10 -0.27 0.06 22 1 0.03 -0.07 -0.03 -0.10 -0.04 0.03 -0.11 0.16 0.05 23 1 -0.03 0.08 0.01 0.07 0.02 -0.08 -0.10 0.27 0.06 37 38 39 A A A Frequencies -- 1187.0396 1192.3958 1236.3672 Red. masses -- 1.1897 1.0423 1.1243 Frc consts -- 0.9877 0.8731 1.0126 IR Inten -- 1.0506 2.0903 19.0497 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 2 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 3 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 0.02 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 5 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 0.02 6 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 6 0.01 0.04 -0.03 -0.01 -0.02 0.01 0.01 0.02 0.00 9 6 -0.01 0.04 0.03 -0.01 0.02 0.01 0.01 -0.02 0.00 10 6 0.03 -0.04 -0.06 0.00 0.00 -0.02 -0.04 -0.01 -0.03 11 6 -0.03 -0.04 0.06 0.00 0.00 -0.02 -0.04 0.01 -0.03 12 6 0.00 -0.01 -0.01 0.01 0.01 0.01 0.02 0.00 0.04 13 6 0.00 -0.01 0.01 0.01 -0.01 0.01 0.02 0.00 0.04 14 1 0.03 -0.01 0.03 0.06 0.02 0.01 0.08 0.04 0.00 15 1 -0.03 -0.01 -0.03 0.06 -0.02 0.01 0.08 -0.04 0.00 16 1 -0.28 -0.05 0.47 0.25 0.02 -0.32 0.02 0.03 0.12 17 1 0.07 0.36 -0.21 -0.08 -0.41 0.23 0.02 0.18 -0.10 18 1 -0.07 0.36 0.21 -0.08 0.41 0.23 0.02 -0.18 -0.10 19 1 0.28 -0.05 -0.47 0.25 -0.02 -0.32 0.02 -0.03 0.12 20 1 -0.03 -0.05 0.03 -0.15 -0.27 0.12 -0.18 -0.23 0.14 21 1 -0.04 -0.11 0.01 0.03 0.00 -0.03 0.29 0.43 -0.24 22 1 0.03 -0.05 -0.03 -0.15 0.27 0.12 -0.18 0.23 0.14 23 1 0.04 -0.11 -0.01 0.03 0.00 -0.03 0.29 -0.43 -0.24 40 41 42 A A A Frequencies -- 1266.9079 1291.2302 1318.7709 Red. masses -- 7.5846 1.0896 1.9935 Frc consts -- 7.1726 1.0703 2.0427 IR Inten -- 254.4423 1.4086 3.5684 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.07 0.10 0.00 0.00 0.01 -0.02 -0.04 -0.01 2 6 -0.14 0.07 0.10 0.00 0.00 -0.01 -0.02 0.04 -0.01 3 6 0.31 0.18 -0.28 0.00 0.00 0.00 -0.01 -0.01 0.02 4 8 -0.19 0.00 0.17 0.00 0.00 0.00 0.00 0.00 -0.01 5 6 0.31 -0.18 -0.28 0.00 0.00 0.00 -0.01 0.01 0.02 6 8 -0.03 -0.08 0.03 0.00 0.00 0.00 0.01 -0.01 -0.01 7 8 -0.03 0.08 0.03 0.00 0.00 0.00 0.01 0.01 -0.01 8 6 0.00 -0.01 0.01 0.00 0.00 -0.01 -0.03 -0.06 0.06 9 6 0.00 0.01 0.01 0.00 0.00 0.01 -0.03 0.06 0.06 10 6 0.01 -0.01 -0.03 0.02 0.00 0.02 0.07 0.02 -0.08 11 6 0.01 0.01 -0.03 -0.02 0.00 -0.02 0.07 -0.02 -0.08 12 6 0.00 0.01 0.02 -0.04 0.01 -0.04 -0.06 0.13 0.04 13 6 0.00 -0.01 0.02 0.04 0.01 0.04 -0.06 -0.13 0.04 14 1 -0.20 -0.24 0.22 0.00 0.04 -0.03 0.13 0.06 -0.02 15 1 -0.20 0.24 0.22 0.00 0.04 0.03 0.13 -0.06 -0.02 16 1 -0.03 0.01 0.08 0.03 0.01 -0.02 0.04 -0.01 0.03 17 1 0.02 0.09 -0.04 0.01 -0.03 0.02 -0.05 -0.15 0.12 18 1 0.02 -0.09 -0.04 -0.01 -0.03 -0.02 -0.05 0.15 0.12 19 1 -0.03 -0.01 0.08 -0.03 0.01 0.02 0.04 0.01 0.03 20 1 -0.03 -0.02 0.03 0.11 0.42 -0.13 0.24 0.42 -0.19 21 1 0.11 0.18 -0.09 -0.18 -0.49 0.13 0.16 0.29 -0.13 22 1 -0.03 0.02 0.03 -0.11 0.42 0.13 0.24 -0.42 -0.19 23 1 0.11 -0.18 -0.09 0.18 -0.49 -0.13 0.16 -0.29 -0.13 43 44 45 A A A Frequencies -- 1340.4112 1371.5973 1407.2418 Red. masses -- 1.8404 1.3197 1.5851 Frc consts -- 1.9483 1.4628 1.8494 IR Inten -- 0.5790 0.4874 2.6842 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.07 0.12 0.01 0.00 -0.01 0.01 0.00 -0.01 2 6 0.12 -0.07 -0.12 -0.01 0.00 0.01 -0.01 0.00 0.01 3 6 -0.04 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.04 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 8 -0.01 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.01 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 -0.01 -0.03 0.02 0.00 0.06 -0.01 9 6 0.00 0.00 0.00 0.01 -0.03 -0.02 0.00 0.06 0.01 10 6 -0.01 0.00 0.00 0.02 -0.01 -0.03 -0.07 -0.04 0.08 11 6 0.01 0.00 0.00 -0.02 -0.01 0.03 0.07 -0.04 -0.08 12 6 -0.01 0.01 0.01 -0.05 0.08 0.04 -0.07 0.05 0.06 13 6 0.01 0.01 -0.01 0.05 0.08 -0.04 0.07 0.05 -0.06 14 1 0.26 0.58 -0.23 0.00 -0.02 0.01 -0.02 -0.03 0.01 15 1 -0.26 0.58 0.23 0.00 -0.02 -0.01 0.02 -0.03 -0.01 16 1 -0.01 0.00 0.00 0.18 -0.01 -0.27 -0.18 -0.05 0.32 17 1 -0.01 -0.01 0.01 0.04 0.24 -0.13 -0.06 -0.39 0.25 18 1 0.01 -0.01 -0.01 -0.04 0.24 0.13 0.06 -0.39 -0.25 19 1 0.01 0.00 0.00 -0.18 -0.01 0.27 0.18 -0.05 -0.32 20 1 -0.03 -0.08 0.03 -0.19 -0.35 0.15 -0.12 -0.24 0.06 21 1 0.02 0.02 -0.01 -0.15 -0.29 0.11 -0.08 -0.19 0.09 22 1 0.03 -0.08 -0.03 0.19 -0.35 -0.15 0.12 -0.24 -0.06 23 1 -0.02 0.02 0.01 0.15 -0.29 -0.11 0.08 -0.19 -0.09 46 47 48 A A A Frequencies -- 1436.7006 1482.4173 1516.1167 Red. masses -- 3.0453 1.9541 1.1118 Frc consts -- 3.7035 2.5301 1.5058 IR Inten -- 26.2550 3.3223 3.4188 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.26 0.00 -0.01 -0.08 0.00 0.00 0.00 0.00 2 6 0.05 -0.26 0.00 -0.01 0.08 0.00 0.00 0.00 0.00 3 6 0.01 0.02 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 4 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.02 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 6 8 -0.02 0.03 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 7 8 -0.02 -0.03 0.02 0.01 0.01 0.00 0.00 0.00 0.00 8 6 0.01 0.07 -0.04 0.02 -0.09 -0.05 0.01 0.01 -0.03 9 6 0.01 -0.07 -0.04 0.02 0.09 -0.05 -0.01 0.01 0.03 10 6 -0.06 0.06 0.05 -0.08 0.01 0.13 0.00 -0.01 -0.02 11 6 -0.06 -0.06 0.05 -0.08 -0.01 0.13 0.00 -0.01 0.02 12 6 0.00 0.07 0.00 0.01 0.04 -0.02 0.03 0.04 -0.03 13 6 0.00 -0.07 0.00 0.01 -0.04 -0.02 -0.03 0.04 0.03 14 1 -0.35 -0.15 0.18 0.06 0.03 -0.07 -0.01 0.00 0.00 15 1 -0.35 0.15 0.18 0.06 -0.03 -0.07 0.01 0.00 0.00 16 1 0.22 -0.03 -0.14 0.27 0.00 -0.46 0.02 -0.01 -0.03 17 1 0.01 -0.09 0.06 0.08 0.21 -0.23 -0.01 -0.07 0.02 18 1 0.01 0.09 0.06 0.08 -0.21 -0.23 0.01 -0.07 -0.02 19 1 0.22 0.03 -0.14 0.27 0.00 -0.46 -0.02 -0.01 0.03 20 1 0.09 0.22 -0.12 0.12 0.14 -0.10 0.44 -0.22 0.07 21 1 0.14 0.24 -0.06 0.08 0.10 -0.05 0.07 -0.23 -0.42 22 1 0.09 -0.22 -0.12 0.12 -0.14 -0.10 -0.44 -0.22 -0.07 23 1 0.14 -0.24 -0.06 0.08 -0.10 -0.05 -0.07 -0.23 0.42 49 50 51 A A A Frequencies -- 1535.5156 1558.3344 1589.4437 Red. masses -- 1.3475 2.6247 3.3582 Frc consts -- 1.8719 3.7554 4.9986 IR Inten -- 7.8778 3.2422 9.4532 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.00 0.00 -0.11 0.01 0.01 0.00 0.00 2 6 0.00 -0.05 0.00 0.00 0.11 0.01 -0.01 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 6 8 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 7 8 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 8 6 0.00 -0.08 0.03 0.02 0.21 -0.07 -0.08 -0.11 0.20 9 6 0.00 0.08 0.03 0.02 -0.21 -0.07 0.08 -0.11 -0.20 10 6 0.00 -0.02 -0.02 -0.03 0.08 0.05 -0.09 0.08 0.19 11 6 0.00 0.02 -0.02 -0.03 -0.08 0.05 0.09 0.08 -0.19 12 6 -0.04 -0.04 0.03 -0.03 0.01 0.02 -0.01 0.00 0.02 13 6 -0.04 0.04 0.03 -0.03 -0.01 0.02 0.01 0.00 -0.02 14 1 -0.05 -0.02 0.05 0.03 0.03 -0.10 -0.03 0.00 -0.02 15 1 -0.05 0.02 0.05 0.03 -0.03 -0.10 0.03 0.00 0.02 16 1 -0.01 0.02 -0.03 -0.01 -0.08 0.08 -0.17 0.09 0.23 17 1 0.02 0.08 -0.07 -0.03 -0.21 0.19 0.00 0.44 -0.11 18 1 0.02 -0.08 -0.07 -0.03 0.21 0.19 0.00 0.44 0.11 19 1 -0.01 -0.02 -0.03 -0.01 0.08 0.08 0.17 0.09 -0.23 20 1 0.42 -0.23 0.08 0.42 -0.07 0.00 0.25 -0.02 -0.04 21 1 0.05 -0.25 -0.41 0.10 -0.10 -0.35 0.04 -0.08 -0.15 22 1 0.42 0.23 0.08 0.42 0.07 0.00 -0.25 -0.02 0.04 23 1 0.05 0.25 -0.41 0.10 0.10 -0.35 -0.04 -0.08 0.15 52 53 54 A A A Frequencies -- 1853.8638 1913.3648 3034.4563 Red. masses -- 12.7585 12.5316 1.0701 Frc consts -- 25.8349 27.0304 5.8054 IR Inten -- 570.0253 271.4887 16.8432 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 0.03 0.04 0.05 -0.02 0.00 0.00 0.00 2 6 0.03 -0.05 -0.03 0.04 -0.05 -0.02 0.00 0.00 0.00 3 6 -0.26 0.50 0.15 -0.23 0.53 0.13 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.03 0.00 -0.02 0.00 0.00 0.00 5 6 0.26 0.50 -0.15 -0.23 -0.53 0.13 0.00 0.00 0.00 6 8 0.14 -0.34 -0.08 0.13 -0.32 -0.07 0.00 0.00 0.00 7 8 -0.14 -0.34 0.08 0.13 0.32 -0.07 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 10 6 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 11 6 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.02 0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.02 -0.01 14 1 0.05 0.11 -0.04 -0.06 -0.12 0.03 0.00 0.00 0.00 15 1 -0.05 0.11 0.04 -0.06 0.12 0.03 0.00 0.00 0.00 16 1 -0.04 -0.01 -0.01 -0.04 0.00 0.00 0.00 0.01 0.00 17 1 -0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 18 1 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 19 1 0.04 -0.01 0.01 -0.04 0.00 0.00 0.00 0.01 0.00 20 1 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.03 -0.06 -0.18 21 1 0.01 0.01 0.00 -0.01 -0.02 0.00 0.59 -0.21 0.25 22 1 0.01 0.00 0.00 0.00 0.01 0.00 0.03 -0.06 0.18 23 1 -0.01 0.01 0.00 -0.01 0.02 0.00 -0.59 -0.21 -0.25 55 56 57 A A A Frequencies -- 3050.6134 3076.2745 3095.5045 Red. masses -- 1.0665 1.0947 1.0976 Frc consts -- 5.8476 6.1040 6.1969 IR Inten -- 35.8540 9.0373 30.9180 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.04 0.03 0.00 0.02 -0.01 0.06 0.02 -0.01 0.06 13 6 0.04 -0.03 0.00 -0.02 -0.01 -0.06 0.02 0.01 0.06 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 20 1 0.03 0.09 0.25 0.05 0.24 0.63 -0.05 -0.23 -0.61 21 1 -0.57 0.20 -0.25 0.16 -0.06 0.05 -0.23 0.09 -0.08 22 1 0.03 -0.09 0.25 -0.05 0.24 -0.63 -0.05 0.23 -0.61 23 1 -0.57 -0.20 -0.25 -0.16 -0.06 -0.05 -0.23 -0.09 -0.08 58 59 60 A A A Frequencies -- 3185.4248 3189.8660 3200.6279 Red. masses -- 1.0860 1.0886 1.0923 Frc consts -- 6.4926 6.5264 6.5929 IR Inten -- 1.6077 1.0671 10.2784 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.02 0.02 0.03 -0.01 0.01 0.02 0.02 -0.02 -0.04 9 6 0.02 0.02 -0.03 -0.01 -0.01 0.02 -0.02 -0.02 0.04 10 6 -0.01 -0.05 0.00 0.01 0.06 0.00 -0.01 -0.04 0.00 11 6 0.01 -0.05 0.00 0.01 -0.06 0.00 0.01 -0.04 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 -0.01 -0.01 0.00 0.01 0.01 0.01 -0.01 -0.01 15 1 -0.01 -0.01 0.01 0.00 -0.01 0.01 -0.01 -0.01 0.01 16 1 -0.08 0.53 -0.03 -0.10 0.64 -0.04 -0.07 0.45 -0.03 17 1 0.21 -0.23 -0.34 0.13 -0.14 -0.20 -0.25 0.26 0.40 18 1 -0.21 -0.23 0.34 0.13 0.14 -0.20 0.25 0.26 -0.40 19 1 0.08 0.53 0.03 -0.10 -0.64 -0.04 0.07 0.45 0.03 20 1 0.00 0.01 0.02 0.00 -0.01 -0.02 0.00 0.00 0.01 21 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 22 1 0.00 0.01 -0.02 0.00 0.01 -0.02 0.00 0.00 -0.01 23 1 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 61 62 63 A A A Frequencies -- 3212.0461 3250.6569 3265.0264 Red. masses -- 1.0972 1.0894 1.0989 Frc consts -- 6.6697 6.7824 6.9023 IR Inten -- 5.6832 0.8539 0.6251 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 -0.04 -0.04 0.02 -0.04 -0.04 2 6 0.00 0.00 0.00 -0.02 -0.04 0.04 0.02 0.04 -0.04 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 -0.25 0.42 0.51 -0.25 0.42 0.50 15 1 0.00 0.00 0.00 0.25 0.42 -0.51 -0.25 -0.42 0.50 16 1 -0.04 0.27 -0.02 0.00 0.02 0.00 0.00 -0.01 0.00 17 1 -0.30 0.32 0.48 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.30 -0.32 0.48 0.00 0.00 0.00 0.00 0.00 0.00 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 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 21 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 23 1 0.01 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 8 and mass 15.99491 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1474.396842128.883442790.64074 X 0.99985 0.00000 -0.01721 Y 0.00000 1.00000 0.00000 Z 0.01721 0.00000 0.99985 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05875 0.04069 0.03104 Rotational constants (GHZ): 1.22405 0.84774 0.64671 1 imaginary frequencies ignored. Zero-point vibrational energy 475886.3 (Joules/Mol) 113.73955 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 85.80 170.26 181.47 236.75 252.48 (Kelvin) 300.14 348.67 525.42 588.54 596.88 773.40 794.56 853.47 864.15 899.54 1032.72 1051.43 1074.68 1093.16 1171.63 1206.63 1218.98 1242.62 1286.03 1298.44 1317.17 1351.08 1415.03 1422.94 1473.96 1480.63 1515.12 1529.49 1559.70 1603.64 1707.88 1715.59 1778.85 1822.80 1857.79 1897.41 1928.55 1973.42 2024.70 2067.09 2132.87 2181.35 2209.26 2242.09 2286.85 2667.29 2752.90 4365.90 4389.15 4426.07 4453.74 4583.11 4589.50 4604.98 4621.41 4676.96 4697.64 Zero-point correction= 0.181256 (Hartree/Particle) Thermal correction to Energy= 0.191610 Thermal correction to Enthalpy= 0.192554 Thermal correction to Gibbs Free Energy= 0.145068 Sum of electronic and zero-point Energies= -612.502141 Sum of electronic and thermal Energies= -612.491787 Sum of electronic and thermal Enthalpies= -612.490843 Sum of electronic and thermal Free Energies= -612.538329 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 120.237 40.809 99.943 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.550 Vibrational 118.459 34.847 27.955 Vibration 1 0.597 1.974 4.469 Vibration 2 0.608 1.934 3.127 Vibration 3 0.611 1.927 3.004 Vibration 4 0.623 1.886 2.497 Vibration 5 0.627 1.873 2.376 Vibration 6 0.642 1.828 2.056 Vibration 7 0.659 1.775 1.786 Vibration 8 0.738 1.544 1.100 Vibration 9 0.773 1.451 0.930 Vibration 10 0.778 1.438 0.910 Vibration 11 0.893 1.167 0.571 Vibration 12 0.908 1.135 0.540 Vibration 13 0.951 1.046 0.462 Vibration 14 0.959 1.030 0.449 Q Log10(Q) Ln(Q) Total Bot 0.187782D-66 -66.726345 -153.643088 Total V=0 0.441797D+17 16.645223 38.327043 Vib (Bot) 0.189783D-80 -80.721743 -185.868681 Vib (Bot) 1 0.346278D+01 0.539425 1.242072 Vib (Bot) 2 0.172762D+01 0.237448 0.546744 Vib (Bot) 3 0.161787D+01 0.208944 0.481111 Vib (Bot) 4 0.122685D+01 0.088793 0.204453 Vib (Bot) 5 0.114632D+01 0.059308 0.136561 Vib (Bot) 6 0.952627D+00 -0.021077 -0.048532 Vib (Bot) 7 0.808243D+00 -0.092458 -0.212892 Vib (Bot) 8 0.500171D+00 -0.300881 -0.692805 Vib (Bot) 9 0.432823D+00 -0.363690 -0.837426 Vib (Bot) 10 0.424915D+00 -0.371698 -0.855866 Vib (Bot) 11 0.295426D+00 -0.529552 -1.219339 Vib (Bot) 12 0.283558D+00 -0.547358 -1.260339 Vib (Bot) 13 0.253484D+00 -0.596050 -1.372456 Vib (Bot) 14 0.248454D+00 -0.604754 -1.392497 Vib (V=0) 0.446505D+03 2.649826 6.101450 Vib (V=0) 1 0.399869D+01 0.601918 1.385968 Vib (V=0) 2 0.229852D+01 0.361448 0.832264 Vib (V=0) 3 0.219337D+01 0.341112 0.785440 Vib (V=0) 4 0.182483D+01 0.261222 0.601486 Vib (V=0) 5 0.175062D+01 0.243193 0.559972 Vib (V=0) 6 0.157587D+01 0.197521 0.454808 Vib (V=0) 7 0.145040D+01 0.161487 0.371838 Vib (V=0) 8 0.120723D+01 0.081789 0.188327 Vib (V=0) 9 0.116131D+01 0.064950 0.149552 Vib (V=0) 10 0.115617D+01 0.063020 0.145109 Vib (V=0) 11 0.108075D+01 0.033727 0.077660 Vib (V=0) 12 0.107481D+01 0.031331 0.072143 Vib (V=0) 13 0.106058D+01 0.025545 0.058819 Vib (V=0) 14 0.105833D+01 0.024620 0.056690 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.105945D+07 6.025082 13.873263 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003501 0.000004521 0.000000277 2 6 -0.000003007 0.000003717 0.000000328 3 6 -0.000005603 0.000003626 -0.000004608 4 8 -0.000006054 0.000003510 -0.000007628 5 6 -0.000005396 0.000003876 -0.000004505 6 8 -0.000006160 0.000003995 -0.000006149 7 8 -0.000006331 0.000003935 -0.000006281 8 6 0.000002082 -0.000004071 -0.000003844 9 6 0.000002560 -0.000004368 -0.000003295 10 6 0.000001841 -0.000002059 0.000000918 11 6 0.000002018 -0.000002535 0.000000453 12 6 0.000004179 -0.000001894 0.000005494 13 6 0.000003893 -0.000001578 0.000005439 14 1 -0.000002940 0.000005411 0.000003219 15 1 -0.000002992 0.000005551 0.000003336 16 1 0.000001628 -0.000001744 0.000000483 17 1 0.000001379 -0.000005724 -0.000006734 18 1 0.000001369 -0.000005686 -0.000006707 19 1 0.000001569 -0.000001731 0.000000338 20 1 0.000003042 0.000000808 0.000007912 21 1 0.000006703 -0.000004300 0.000006656 22 1 0.000002966 0.000001126 0.000008239 23 1 0.000006755 -0.000004384 0.000006657 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008239 RMS 0.000004352 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000394 RMS 0.000000067 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 --- -0.02220 0.00109 0.00242 0.00555 0.00927 Eigenvalues --- 0.01012 0.01213 0.01371 0.01500 0.01666 Eigenvalues --- 0.01739 0.01917 0.02060 0.02486 0.02620 Eigenvalues --- 0.02811 0.03369 0.03540 0.03868 0.04103 Eigenvalues --- 0.04214 0.04319 0.04357 0.04662 0.05175 Eigenvalues --- 0.05668 0.05826 0.06248 0.07142 0.07425 Eigenvalues --- 0.08835 0.09351 0.11541 0.11705 0.11952 Eigenvalues --- 0.13486 0.13565 0.16035 0.17908 0.22134 Eigenvalues --- 0.23083 0.24189 0.25669 0.26268 0.27302 Eigenvalues --- 0.29099 0.30449 0.32654 0.33001 0.33584 Eigenvalues --- 0.33833 0.33988 0.35711 0.35912 0.35946 Eigenvalues --- 0.36077 0.36177 0.37360 0.40679 0.42022 Eigenvalues --- 0.43903 0.90871 0.91778 Eigenvectors required to have negative eigenvalues: R3 R6 D3 D57 D7 1 0.56189 0.52312 -0.14462 -0.14414 0.14228 D51 D74 D65 D60 D54 1 0.14147 -0.13897 0.13217 -0.13038 0.13027 Angle between quadratic step and forces= 68.44 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000972 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63424 0.00000 0.00000 0.00000 0.00000 2.63424 R2 2.79585 0.00000 0.00000 0.00000 0.00000 2.79585 R3 4.28657 0.00000 0.00000 -0.00003 -0.00003 4.28654 R4 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R5 2.79585 0.00000 0.00000 0.00000 0.00000 2.79585 R6 4.28651 0.00000 0.00000 0.00003 0.00003 4.28654 R7 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R8 2.64570 0.00000 0.00000 0.00000 0.00000 2.64570 R9 2.27094 0.00000 0.00000 0.00000 0.00000 2.27094 R10 2.64570 0.00000 0.00000 0.00000 0.00000 2.64570 R11 2.27094 0.00000 0.00000 0.00000 0.00000 2.27094 R12 2.65142 0.00000 0.00000 0.00000 0.00000 2.65142 R13 2.62908 0.00000 0.00000 0.00000 0.00000 2.62908 R14 2.05351 0.00000 0.00000 0.00000 0.00000 2.05351 R15 2.62908 0.00000 0.00000 0.00000 0.00000 2.62908 R16 2.05351 0.00000 0.00000 0.00000 0.00000 2.05351 R17 2.86308 0.00000 0.00000 0.00000 0.00000 2.86308 R18 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R19 2.86308 0.00000 0.00000 0.00000 0.00000 2.86308 R20 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R21 2.94462 0.00000 0.00000 0.00000 0.00000 2.94462 R22 2.06947 0.00000 0.00000 0.00000 0.00000 2.06947 R23 2.07495 0.00000 0.00000 0.00000 0.00000 2.07495 R24 2.06947 0.00000 0.00000 0.00000 0.00000 2.06947 R25 2.07495 0.00000 0.00000 0.00000 0.00000 2.07495 R26 4.43660 0.00000 0.00000 -0.00004 -0.00004 4.43656 A1 1.87618 0.00000 0.00000 0.00000 0.00000 1.87618 A2 1.86997 0.00000 0.00000 0.00001 0.00001 1.86998 A3 2.21086 0.00000 0.00000 0.00000 0.00000 2.21086 A4 1.70821 0.00000 0.00000 0.00000 0.00000 1.70821 A5 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A6 1.56652 0.00000 0.00000 0.00000 0.00000 1.56653 A7 1.87618 0.00000 0.00000 0.00000 0.00000 1.87618 A8 1.86999 0.00000 0.00000 -0.00001 -0.00001 1.86998 A9 2.21086 0.00000 0.00000 0.00000 0.00000 2.21086 A10 1.70821 0.00000 0.00000 0.00000 0.00000 1.70821 A11 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A12 1.56653 0.00000 0.00000 0.00000 0.00000 1.56653 A13 1.87515 0.00000 0.00000 0.00000 0.00000 1.87515 A14 2.28241 0.00000 0.00000 0.00000 0.00000 2.28241 A15 2.12560 0.00000 0.00000 0.00000 0.00000 2.12560 A16 1.90737 0.00000 0.00000 0.00000 0.00000 1.90737 A17 1.87515 0.00000 0.00000 0.00000 0.00000 1.87515 A18 2.28241 0.00000 0.00000 0.00000 0.00000 2.28241 A19 2.12560 0.00000 0.00000 0.00000 0.00000 2.12560 A20 2.06836 0.00000 0.00000 0.00000 0.00000 2.06836 A21 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A22 2.09604 0.00000 0.00000 0.00000 0.00000 2.09603 A23 2.06836 0.00000 0.00000 0.00000 0.00000 2.06836 A24 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A25 2.09603 0.00000 0.00000 0.00000 0.00000 2.09603 A26 1.72761 0.00000 0.00000 0.00000 0.00000 1.72762 A27 1.64602 0.00000 0.00000 0.00001 0.00001 1.64603 A28 1.72162 0.00000 0.00000 0.00000 0.00000 1.72161 A29 2.08745 0.00000 0.00000 0.00000 0.00000 2.08744 A30 2.07636 0.00000 0.00000 0.00000 0.00000 2.07636 A31 2.03547 0.00000 0.00000 0.00000 0.00000 2.03547 A32 1.72762 0.00000 0.00000 0.00000 0.00000 1.72762 A33 1.64604 0.00000 0.00000 -0.00001 -0.00001 1.64603 A34 1.72161 0.00000 0.00000 0.00000 0.00000 1.72161 A35 2.08744 0.00000 0.00000 0.00000 0.00000 2.08744 A36 2.07636 0.00000 0.00000 0.00000 0.00000 2.07636 A37 2.03547 0.00000 0.00000 0.00000 0.00000 2.03547 A38 1.96825 0.00000 0.00000 0.00000 0.00000 1.96825 A39 1.92922 0.00000 0.00000 0.00000 0.00000 1.92922 A40 1.86741 0.00000 0.00000 0.00000 0.00000 1.86741 A41 1.94082 0.00000 0.00000 0.00000 0.00000 1.94082 A42 1.90771 0.00000 0.00000 0.00000 0.00000 1.90771 A43 1.84465 0.00000 0.00000 0.00000 0.00000 1.84465 A44 1.96825 0.00000 0.00000 0.00000 0.00000 1.96825 A45 1.92921 0.00000 0.00000 0.00000 0.00000 1.92922 A46 1.86741 0.00000 0.00000 0.00000 0.00000 1.86741 A47 1.94083 0.00000 0.00000 0.00000 0.00000 1.94082 A48 1.90771 0.00000 0.00000 0.00000 0.00000 1.90771 A49 1.84465 0.00000 0.00000 0.00000 0.00000 1.84465 A50 1.80167 0.00000 0.00000 0.00000 0.00000 1.80167 A51 1.75910 0.00000 0.00000 0.00002 0.00002 1.75912 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 1.82093 0.00000 0.00000 0.00000 0.00000 1.82093 D3 -2.66543 0.00000 0.00000 0.00000 0.00000 -2.66543 D4 -1.82093 0.00000 0.00000 0.00000 0.00000 -1.82093 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 1.79683 0.00000 0.00000 0.00000 0.00000 1.79682 D7 2.66543 0.00000 0.00000 0.00000 0.00000 2.66543 D8 -1.79682 0.00000 0.00000 0.00000 0.00000 -1.79682 D9 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D10 -0.09668 0.00000 0.00000 0.00000 0.00000 -0.09669 D11 3.05352 0.00000 0.00000 0.00000 0.00000 3.05352 D12 1.83763 0.00000 0.00000 0.00000 0.00000 1.83764 D13 -1.29535 0.00000 0.00000 0.00001 0.00001 -1.29535 D14 -2.79977 0.00000 0.00000 0.00000 0.00000 -2.79976 D15 0.35043 0.00000 0.00000 0.00001 0.00001 0.35044 D16 0.98309 0.00000 0.00000 0.00000 0.00000 0.98309 D17 -1.12690 0.00000 0.00000 0.00000 0.00000 -1.12690 D18 3.10071 0.00000 0.00000 0.00000 0.00000 3.10071 D19 -0.95627 0.00000 0.00000 0.00000 0.00000 -0.95627 D20 -3.06626 0.00000 0.00000 0.00000 0.00000 -3.06626 D21 1.16135 0.00000 0.00000 0.00000 0.00000 1.16135 D22 -3.05583 0.00000 0.00000 0.00000 0.00000 -3.05583 D23 1.11737 0.00000 0.00000 0.00000 0.00000 1.11737 D24 -0.93821 0.00000 0.00000 0.00000 0.00000 -0.93821 D25 0.09669 0.00000 0.00000 0.00000 0.00000 0.09669 D26 -3.05352 0.00000 0.00000 0.00000 0.00000 -3.05352 D27 -1.83764 0.00000 0.00000 0.00000 0.00000 -1.83764 D28 1.29534 0.00000 0.00000 0.00001 0.00001 1.29535 D29 2.79976 0.00000 0.00000 0.00000 0.00000 2.79976 D30 -0.35045 0.00000 0.00000 0.00001 0.00001 -0.35044 D31 -0.98309 0.00000 0.00000 0.00000 0.00000 -0.98309 D32 1.12689 0.00000 0.00000 0.00000 0.00000 1.12690 D33 -3.10071 0.00000 0.00000 0.00000 0.00000 -3.10071 D34 0.95627 0.00000 0.00000 0.00000 0.00000 0.95627 D35 3.06626 0.00000 0.00000 0.00000 0.00000 3.06626 D36 -1.16135 0.00000 0.00000 0.00000 0.00000 -1.16135 D37 3.05583 0.00000 0.00000 0.00000 0.00000 3.05583 D38 -1.11737 0.00000 0.00000 0.00000 0.00000 -1.11737 D39 0.93821 0.00000 0.00000 0.00000 0.00000 0.93821 D40 -1.30094 0.00000 0.00000 0.00001 0.00001 -1.30092 D41 2.36992 0.00000 0.00000 0.00000 0.00000 2.36992 D42 -0.15978 0.00000 0.00000 0.00000 0.00000 -0.15978 D43 2.98949 0.00000 0.00000 0.00000 0.00000 2.98948 D44 0.15978 0.00000 0.00000 0.00000 0.00000 0.15978 D45 -2.98948 0.00000 0.00000 0.00000 0.00000 -2.98948 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 -2.88879 0.00000 0.00000 0.00000 0.00000 -2.88878 D48 2.88878 0.00000 0.00000 0.00000 0.00000 2.88878 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 1.13134 0.00000 0.00000 -0.00001 -0.00001 1.13133 D51 -0.61777 0.00000 0.00000 0.00001 0.00001 -0.61776 D52 2.96659 0.00000 0.00000 -0.00001 -0.00001 2.96659 D53 -1.75663 0.00000 0.00000 -0.00001 -0.00001 -1.75664 D54 2.77745 0.00000 0.00000 0.00001 0.00001 2.77746 D55 0.07863 0.00000 0.00000 -0.00001 -0.00001 0.07862 D56 -1.13132 0.00000 0.00000 -0.00001 -0.00001 -1.13133 D57 0.61776 0.00000 0.00000 0.00001 0.00001 0.61776 D58 -2.96658 0.00000 0.00000 -0.00001 -0.00001 -2.96659 D59 1.75664 0.00000 0.00000 -0.00001 -0.00001 1.75664 D60 -2.77746 0.00000 0.00000 0.00001 0.00001 -2.77746 D61 -0.07861 0.00000 0.00000 -0.00001 -0.00001 -0.07862 D62 1.21088 0.00000 0.00000 -0.00002 -0.00002 1.21087 D63 -0.97385 0.00000 0.00000 -0.00002 -0.00002 -0.97386 D64 -2.97421 0.00000 0.00000 -0.00002 -0.00002 -2.97422 D65 -0.58475 0.00000 0.00000 -0.00003 -0.00003 -0.58477 D66 -2.76948 0.00000 0.00000 -0.00003 -0.00003 -2.76950 D67 1.51335 0.00000 0.00000 -0.00003 -0.00003 1.51332 D68 2.98950 0.00000 0.00000 -0.00001 -0.00001 2.98948 D69 0.80477 0.00000 0.00000 -0.00001 -0.00001 0.80476 D70 -1.19559 0.00000 0.00000 -0.00001 -0.00001 -1.19560 D71 -1.21085 0.00000 0.00000 -0.00002 -0.00002 -1.21087 D72 0.97388 0.00000 0.00000 -0.00002 -0.00002 0.97386 D73 2.97424 0.00000 0.00000 -0.00002 -0.00002 2.97422 D74 0.58480 0.00000 0.00000 -0.00003 -0.00003 0.58477 D75 2.76953 0.00000 0.00000 -0.00003 -0.00003 2.76950 D76 -1.51329 0.00000 0.00000 -0.00003 -0.00003 -1.51332 D77 -2.98947 0.00000 0.00000 -0.00001 -0.00001 -2.98948 D78 -0.80474 0.00000 0.00000 -0.00001 -0.00001 -0.80475 D79 1.19562 0.00000 0.00000 -0.00001 -0.00001 1.19561 D80 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D81 2.17837 0.00000 0.00000 0.00004 0.00004 2.17841 D82 -2.07482 0.00000 0.00000 0.00004 0.00004 -2.07479 D83 -2.17844 0.00000 0.00000 0.00004 0.00004 -2.17841 D84 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D85 2.02995 0.00000 0.00000 0.00004 0.00004 2.02999 D86 2.07475 0.00000 0.00000 0.00004 0.00004 2.07478 D87 -2.03003 0.00000 0.00000 0.00004 0.00004 -2.02999 D88 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D89 -0.62525 0.00000 0.00000 0.00001 0.00001 -0.62525 D90 1.57494 0.00000 0.00000 0.00000 0.00000 1.57494 D91 -2.63991 0.00000 0.00000 0.00000 0.00000 -2.63991 D92 -0.32068 0.00000 0.00000 -0.00001 -0.00001 -0.32069 Item Value Threshold Converged? Maximum Force 0.000000 0.000030 YES RMS Force 0.000000 0.000020 YES Maximum Displacement 0.000044 0.000120 YES RMS Displacement 0.000010 0.000080 YES Predicted change in Energy=-2.482039D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.394 -DE/DX = 0.0 ! ! R2 R(1,5) 1.4795 -DE/DX = 0.0 ! ! R3 R(1,10) 2.2684 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0817 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4795 -DE/DX = 0.0 ! ! R6 R(2,11) 2.2683 -DE/DX = 0.0 ! ! R7 R(2,15) 1.0817 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4 -DE/DX = 0.0 ! ! R9 R(3,6) 1.2017 -DE/DX = 0.0 ! ! R10 R(4,5) 1.4 -DE/DX = 0.0 ! ! R11 R(5,7) 1.2017 -DE/DX = 0.0 ! ! R12 R(8,9) 1.4031 -DE/DX = 0.0 ! ! R13 R(8,11) 1.3912 -DE/DX = 0.0 ! ! R14 R(8,17) 1.0867 -DE/DX = 0.0 ! ! R15 R(9,10) 1.3912 -DE/DX = 0.0 ! ! R16 R(9,18) 1.0867 -DE/DX = 0.0 ! ! R17 R(10,13) 1.5151 -DE/DX = 0.0 ! ! R18 R(10,19) 1.0875 -DE/DX = 0.0 ! ! R19 R(11,12) 1.5151 -DE/DX = 0.0 ! ! R20 R(11,16) 1.0875 -DE/DX = 0.0 ! ! R21 R(12,13) 1.5582 -DE/DX = 0.0 ! ! R22 R(12,22) 1.0951 -DE/DX = 0.0 ! ! R23 R(12,23) 1.098 -DE/DX = 0.0 ! ! R24 R(13,20) 1.0951 -DE/DX = 0.0 ! ! R25 R(13,21) 1.098 -DE/DX = 0.0 ! ! R26 R(15,22) 2.3477 -DE/DX = 0.0 ! ! A1 A(2,1,5) 107.4971 -DE/DX = 0.0 ! ! A2 A(2,1,10) 107.1416 -DE/DX = 0.0 ! ! A3 A(2,1,14) 126.6731 -DE/DX = 0.0 ! ! A4 A(5,1,10) 97.8732 -DE/DX = 0.0 ! ! A5 A(5,1,14) 120.0192 -DE/DX = 0.0 ! ! A6 A(10,1,14) 89.7552 -DE/DX = 0.0 ! ! A7 A(1,2,3) 107.497 -DE/DX = 0.0 ! ! A8 A(1,2,11) 107.1424 -DE/DX = 0.0 ! ! A9 A(1,2,15) 126.6729 -DE/DX = 0.0 ! ! A10 A(3,2,11) 97.873 -DE/DX = 0.0 ! ! A11 A(3,2,15) 120.0191 -DE/DX = 0.0 ! ! A12 A(11,2,15) 89.7553 -DE/DX = 0.0 ! ! A13 A(2,3,4) 107.438 -DE/DX = 0.0 ! ! A14 A(2,3,6) 130.7724 -DE/DX = 0.0 ! ! A15 A(4,3,6) 121.7878 -DE/DX = 0.0 ! ! A16 A(3,4,5) 109.284 -DE/DX = 0.0 ! ! A17 A(1,5,4) 107.438 -DE/DX = 0.0 ! ! A18 A(1,5,7) 130.7726 -DE/DX = 0.0 ! ! A19 A(4,5,7) 121.7877 -DE/DX = 0.0 ! ! A20 A(9,8,11) 118.5083 -DE/DX = 0.0 ! ! A21 A(9,8,17) 119.7788 -DE/DX = 0.0 ! ! A22 A(11,8,17) 120.094 -DE/DX = 0.0 ! ! A23 A(8,9,10) 118.5084 -DE/DX = 0.0 ! ! A24 A(8,9,18) 119.7788 -DE/DX = 0.0 ! ! A25 A(10,9,18) 120.0938 -DE/DX = 0.0 ! ! A26 A(1,10,9) 98.985 -DE/DX = 0.0 ! ! A27 A(1,10,13) 94.3099 -DE/DX = 0.0 ! ! A28 A(1,10,19) 98.6413 -DE/DX = 0.0 ! ! A29 A(9,10,13) 119.602 -DE/DX = 0.0 ! ! A30 A(9,10,19) 118.9666 -DE/DX = 0.0 ! ! A31 A(13,10,19) 116.6237 -DE/DX = 0.0 ! ! A32 A(2,11,8) 98.9854 -DE/DX = 0.0 ! ! A33 A(2,11,12) 94.3111 -DE/DX = 0.0 ! ! A34 A(2,11,16) 98.6411 -DE/DX = 0.0 ! ! A35 A(8,11,12) 119.6015 -DE/DX = 0.0 ! ! A36 A(8,11,16) 118.9665 -DE/DX = 0.0 ! ! A37 A(12,11,16) 116.6237 -DE/DX = 0.0 ! ! A38 A(11,12,13) 112.7726 -DE/DX = 0.0 ! ! A39 A(11,12,22) 110.5361 -DE/DX = 0.0 ! ! A40 A(11,12,23) 106.9947 -DE/DX = 0.0 ! ! A41 A(13,12,22) 111.201 -DE/DX = 0.0 ! ! A42 A(13,12,23) 109.3039 -DE/DX = 0.0 ! ! A43 A(22,12,23) 105.6908 -DE/DX = 0.0 ! ! A44 A(10,13,12) 112.7725 -DE/DX = 0.0 ! ! A45 A(10,13,20) 110.5359 -DE/DX = 0.0 ! ! A46 A(10,13,21) 106.9949 -DE/DX = 0.0 ! ! A47 A(12,13,20) 111.2011 -DE/DX = 0.0 ! ! A48 A(12,13,21) 109.304 -DE/DX = 0.0 ! ! A49 A(20,13,21) 105.6907 -DE/DX = 0.0 ! ! A50 A(2,15,22) 103.2278 -DE/DX = 0.0 ! ! A51 A(12,22,15) 100.7891 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -0.0002 -DE/DX = 0.0 ! ! D2 D(5,1,2,11) 104.3316 -DE/DX = 0.0 ! ! D3 D(5,1,2,15) -152.7177 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) -104.3319 -DE/DX = 0.0 ! ! D5 D(10,1,2,11) -0.0001 -DE/DX = 0.0 ! ! D6 D(10,1,2,15) 102.9506 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) 152.7181 -DE/DX = 0.0 ! ! D8 D(14,1,2,11) -102.9501 -DE/DX = 0.0 ! ! D9 D(14,1,2,15) 0.0006 -DE/DX = 0.0 ! ! D10 D(2,1,5,4) -5.5396 -DE/DX = 0.0 ! ! D11 D(2,1,5,7) 174.9537 -DE/DX = 0.0 ! ! D12 D(10,1,5,4) 105.2886 -DE/DX = 0.0 ! ! D13 D(10,1,5,7) -74.2182 -DE/DX = 0.0 ! ! D14 D(14,1,5,4) -160.4149 -DE/DX = 0.0 ! ! D15 D(14,1,5,7) 20.0784 -DE/DX = 0.0 ! ! D16 D(2,1,10,9) 56.327 -DE/DX = 0.0 ! ! D17 D(2,1,10,13) -64.5665 -DE/DX = 0.0 ! ! D18 D(2,1,10,19) 177.6577 -DE/DX = 0.0 ! ! D19 D(5,1,10,9) -54.7903 -DE/DX = 0.0 ! ! D20 D(5,1,10,13) -175.6838 -DE/DX = 0.0 ! ! D21 D(5,1,10,19) 66.5404 -DE/DX = 0.0 ! ! D22 D(14,1,10,9) -175.0861 -DE/DX = 0.0 ! ! D23 D(14,1,10,13) 64.0204 -DE/DX = 0.0 ! ! D24 D(14,1,10,19) -53.7554 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) 5.5399 -DE/DX = 0.0 ! ! D26 D(1,2,3,6) -174.9537 -DE/DX = 0.0 ! ! D27 D(11,2,3,4) -105.289 -DE/DX = 0.0 ! ! D28 D(11,2,3,6) 74.2175 -DE/DX = 0.0 ! ! D29 D(15,2,3,4) 160.4144 -DE/DX = 0.0 ! ! D30 D(15,2,3,6) -20.0792 -DE/DX = 0.0 ! ! D31 D(1,2,11,8) -56.3271 -DE/DX = 0.0 ! ! D32 D(1,2,11,12) 64.5662 -DE/DX = 0.0 ! ! D33 D(1,2,11,16) -177.6577 -DE/DX = 0.0 ! ! D34 D(3,2,11,8) 54.7903 -DE/DX = 0.0 ! ! D35 D(3,2,11,12) 175.6836 -DE/DX = 0.0 ! ! D36 D(3,2,11,16) -66.5403 -DE/DX = 0.0 ! ! D37 D(15,2,11,8) 175.0861 -DE/DX = 0.0 ! ! D38 D(15,2,11,12) -64.0206 -DE/DX = 0.0 ! ! D39 D(15,2,11,16) 53.7555 -DE/DX = 0.0 ! ! D40 D(1,2,15,22) -74.5382 -DE/DX = 0.0 ! ! D41 D(3,2,15,22) 135.7864 -DE/DX = 0.0 ! ! D42 D(2,3,4,5) -9.1549 -DE/DX = 0.0 ! ! D43 D(6,3,4,5) 171.2849 -DE/DX = 0.0 ! ! D44 D(3,4,5,1) 9.1547 -DE/DX = 0.0 ! ! D45 D(3,4,5,7) -171.2847 -DE/DX = 0.0 ! ! D46 D(11,8,9,10) -0.0002 -DE/DX = 0.0 ! ! D47 D(11,8,9,18) -165.5153 -DE/DX = 0.0 ! ! D48 D(17,8,9,10) 165.515 -DE/DX = 0.0 ! ! D49 D(17,8,9,18) -0.0001 -DE/DX = 0.0 ! ! D50 D(9,8,11,2) 64.8207 -DE/DX = 0.0 ! ! D51 D(9,8,11,12) -35.3955 -DE/DX = 0.0 ! ! D52 D(9,8,11,16) 169.9733 -DE/DX = 0.0 ! ! D53 D(17,8,11,2) -100.6474 -DE/DX = 0.0 ! ! D54 D(17,8,11,12) 159.1364 -DE/DX = 0.0 ! ! D55 D(17,8,11,16) 4.5051 -DE/DX = 0.0 ! ! D56 D(8,9,10,1) -64.8198 -DE/DX = 0.0 ! ! D57 D(8,9,10,13) 35.3948 -DE/DX = 0.0 ! ! D58 D(8,9,10,19) -169.9723 -DE/DX = 0.0 ! ! D59 D(18,9,10,1) 100.6483 -DE/DX = 0.0 ! ! D60 D(18,9,10,13) -159.137 -DE/DX = 0.0 ! ! D61 D(18,9,10,19) -4.5042 -DE/DX = 0.0 ! ! D62 D(1,10,13,12) 69.3785 -DE/DX = 0.0 ! ! D63 D(1,10,13,20) -55.7972 -DE/DX = 0.0 ! ! D64 D(1,10,13,21) -170.4094 -DE/DX = 0.0 ! ! D65 D(9,10,13,12) -33.5036 -DE/DX = 0.0 ! ! D66 D(9,10,13,20) -158.6794 -DE/DX = 0.0 ! ! D67 D(9,10,13,21) 86.7085 -DE/DX = 0.0 ! ! D68 D(19,10,13,12) 171.2855 -DE/DX = 0.0 ! ! D69 D(19,10,13,20) 46.1098 -DE/DX = 0.0 ! ! D70 D(19,10,13,21) -68.5024 -DE/DX = 0.0 ! ! D71 D(2,11,12,13) -69.3767 -DE/DX = 0.0 ! ! D72 D(2,11,12,22) 55.7992 -DE/DX = 0.0 ! ! D73 D(2,11,12,23) 170.4114 -DE/DX = 0.0 ! ! D74 D(8,11,12,13) 33.5065 -DE/DX = 0.0 ! ! D75 D(8,11,12,22) 158.6824 -DE/DX = 0.0 ! ! D76 D(8,11,12,23) -86.7054 -DE/DX = 0.0 ! ! D77 D(16,11,12,13) -171.2842 -DE/DX = 0.0 ! ! D78 D(16,11,12,22) -46.1083 -DE/DX = 0.0 ! ! D79 D(16,11,12,23) 68.5039 -DE/DX = 0.0 ! ! D80 D(11,12,13,10) -0.0019 -DE/DX = 0.0 ! ! D81 D(11,12,13,20) 124.8116 -DE/DX = 0.0 ! ! D82 D(11,12,13,21) -118.8784 -DE/DX = 0.0 ! ! D83 D(22,12,13,10) -124.8157 -DE/DX = 0.0 ! ! D84 D(22,12,13,20) -0.0022 -DE/DX = 0.0 ! ! D85 D(22,12,13,21) 116.3078 -DE/DX = 0.0 ! ! D86 D(23,12,13,10) 118.8744 -DE/DX = 0.0 ! ! D87 D(23,12,13,20) -116.3122 -DE/DX = 0.0 ! ! D88 D(23,12,13,21) -0.0022 -DE/DX = 0.0 ! ! D89 D(11,12,22,15) -35.8244 -DE/DX = 0.0 ! ! D90 D(13,12,22,15) 90.2372 -DE/DX = 0.0 ! ! D91 D(23,12,22,15) -151.2557 -DE/DX = 0.0 ! ! 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through the sea searching for a suitable rock or hunk of coral to cling to and make its home for life. For this task it has a rudimentary nervous system. When it finds its spot and takes root, it doesn't need its brain any more so it eats it. It's rather like getting tenure. -- source unknown Job cpu time: 0 days 0 hours 26 minutes 2.5 seconds. File lengths (MBytes): RWF= 137 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 6 18:40:45 2014.