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SCOTTxRT
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  1. Entering Link 1 = C:\G03W\l1.exe PID= 15096.
  2.  
  3. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc.
  4. All Rights Reserved.
  5.  
  6. This is the Gaussian(R) 03 program. It is based on the
  7. the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
  8. the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
  9. the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
  10. the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
  11. the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
  12. the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
  13. University), and the Gaussian 82(TM) system (copyright 1983,
  14. Carnegie Mellon University). Gaussian is a federally registered
  15. trademark of Gaussian, Inc.
  16.  
  17. This software contains proprietary and confidential information,
  18. including trade secrets, belonging to Gaussian, Inc.
  19.  
  20. This software is provided under written license and may be
  21. used, copied, transmitted, or stored only in accord with that
  22. written license.
  23.  
  24. The following legend is applicable only to US Government
  25. contracts under FAR:
  26.  
  27. RESTRICTED RIGHTS LEGEND
  28.  
  29. Use, reproduction and disclosure by the US Government is
  30. subject to restrictions as set forth in subparagraphs (a)
  31. and (c) of the Commercial Computer Software - Restricted
  32. Rights clause in FAR 52.227-19.
  33.  
  34. Gaussian, Inc.
  35. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
  36.  
  37.  
  38. ---------------------------------------------------------------
  39. Warning -- This program may not be used in any manner that
  40. competes with the business of Gaussian, Inc. or will provide
  41. assistance to any competitor of Gaussian, Inc. The licensee
  42. of this program is prohibited from giving any competitor of
  43. Gaussian, Inc. access to this program. By using this program,
  44. the user acknowledges that Gaussian, Inc. is engaged in the
  45. business of creating and licensing software in the field of
  46. computational chemistry and represents and warrants to the
  47. licensee that it is not a competitor of Gaussian, Inc. and that
  48. it will not use this program in any manner prohibited above.
  49. ---------------------------------------------------------------
  50.  
  51.  
  52. Cite this work as:
  53. Gaussian 03, Revision C.01,
  54. M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
  55. M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven,
  56. K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi,
  57. V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega,
  58. G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota,
  59. R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao,
  60. H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross,
  61. C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev,
  62. A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala,
  63. K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg,
  64. V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain,
  65. O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari,
  66. J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford,
  67. J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz,
  68. I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham,
  69. C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill,
  70. B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople,
  71. Gaussian, Inc., Wallingford CT, 2004.
  72.  
  73. ******************************************
  74. Gaussian 03: IA32W-G03RevC.01 3-Apr-2004
  75. 22-Aug-2019
  76. ******************************************
  77. %chk=output.chk
  78. %nprocshared=1
  79. Will use up to 1 processors via shared memory.
  80. %mem=1GB
  81. Default route: MaxDisk=2000MB
  82. ------------------------------------------------------------
  83. # opt=redundant mp2/6-31g(d) geom=printinputorient scf=tight
  84. ------------------------------------------------------------
  85. 1/18=20,38=1/1,3;
  86. 2/9=2110,17=6,18=5,40=1/2;
  87. 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1/1,2,3;
  88. 4//1;
  89. 5/5=2,32=2,38=5/2;
  90. 8/6=4,10=2,27=262144000/1;
  91. 9/15=2,16=-3,27=262144000/6;
  92. 10/5=1/2;
  93. 6/7=2,8=2,9=2,10=2/1;
  94. 7/12=2/1,2,3,16;
  95. 1/18=20/3(1);
  96. 99//99;
  97. 2/9=2110/2;
  98. 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1/1,2,3;
  99. 4/5=5,16=3/1;
  100. 5/5=2,32=2,38=5/2;
  101. 8/6=4,10=2,27=262144000/1;
  102. 9/15=2,16=-3,27=262144000/6;
  103. 10/5=1/2;
  104. 7/12=2/1,2,3,16;
  105. 1/18=20/3(-8);
  106. 2/9=2110/2;
  107. 6/7=2,8=2,9=2,10=2/1;
  108. 99//99;
  109. --------------------------------------------------
  110. <qmtool> simtype="Geometry optimization" </qmtool>
  111. --------------------------------------------------
  112. Symbolic Z-matrix:
  113. Charge = 0 Multiplicity = 1
  114. C 0.641 1.949 0.056
  115. C 0.631 0.423 0.169
  116. C -0.797 -0.02 0.433
  117. C -1.18 0.162 1.901
  118. C -0.198 -0.642 2.73
  119. O -0.57 -1.406 3.596
  120. C 1.225 -0.45 2.43
  121. C 1.6 0.032 1.242
  122. C 3.083 0.247 1.002
  123. C 3.459 -0.373 -0.345
  124. C 2.565 0.218 -1.439
  125. H 2.642 1.305 -1.436
  126. C 2.981 -0.329 -2.792
  127. H 2.849 -1.411 -2.82
  128. C 4.391 0.049 -3.259
  129. C 4.303 -0.114 -4.801
  130. C 2.806 0.039 -5.171
  131. H 2.422 -0.893 -5.583
  132. C 2.626 1.161 -6.162
  133. O 3.442 2.049 -6.223
  134. C 1.428 1.173 -7.076
  135. O 1.482 2.328 -7.915
  136. C 2.084 0.354 -3.859
  137. C 2.086 1.842 -3.619
  138. O 2.994 2.354 -3.01
  139. C 0.676 -0.192 -3.715
  140. C 0.161 0.241 -2.333
  141. H -0.838 -0.166 -2.183
  142. O 0.094 1.668 -2.287
  143. C 1.082 -0.152 -1.179
  144. H 1.104 -1.239 -1.097
  145. H 1.553 2.271 -0.446
  146. H -0.226 2.276 -0.518
  147. H 0.601 2.387 1.054
  148. H -1.472 0.57 -0.187
  149. H -0.898 -1.072 0.167
  150. H -1.117 1.216 2.173
  151. H -2.193 -0.204 2.068
  152. H 1.972 -0.711 3.165
  153. H 3.3 1.315 0.986
  154. H 3.655 -0.232 1.797
  155. H 4.503 -0.153 -0.57
  156. H 3.316 -1.453 -0.302
  157. H 4.622 1.08 -2.993
  158. H 5.131 -0.634 -2.84
  159. H 4.891 0.66 -5.293
  160. H 4.661 -1.101 -5.094
  161. H 1.432 0.275 -7.693
  162. H 0.516 1.2 -6.479
  163. H 0.74 2.402 -8.531
  164. H 1.275 2.45 -3.992
  165. H 0.036 0.22 -4.495
  166. H 0.692 -1.28 -3.781
  167. H -0.493 2.056 -2.95
  168.  
  169.  
  170. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
  171. Berny optimization.
  172. Initialization pass.
  173. ----------------------------
  174. ! Initial Parameters !
  175. ! (Angstroms and Degrees) !
  176. -------------------------- --------------------------
  177. ! Name Definition Value Derivative Info. !
  178. --------------------------------------------------------------------------------
  179. ! R1 R(1,2) 1.5302 estimate D2E/DX2 !
  180. ! R2 R(1,32) 1.0897 estimate D2E/DX2 !
  181. ! R3 R(1,33) 1.09 estimate D2E/DX2 !
  182. ! R4 R(1,34) 1.0906 estimate D2E/DX2 !
  183. ! R5 R(2,3) 1.5183 estimate D2E/DX2 !
  184. ! R6 R(2,8) 1.4977 estimate D2E/DX2 !
  185. ! R7 R(2,30) 1.5333 estimate D2E/DX2 !
  186. ! R8 R(3,4) 1.528 estimate D2E/DX2 !
  187. ! R9 R(3,35) 1.09 estimate D2E/DX2 !
  188. ! R10 R(3,36) 1.0898 estimate D2E/DX2 !
  189. ! R11 R(4,5) 1.5159 estimate D2E/DX2 !
  190. ! R12 R(4,37) 1.0904 estimate D2E/DX2 !
  191. ! R13 R(4,38) 1.09 estimate D2E/DX2 !
  192. ! R14 R(5,6) 1.2133 estimate D2E/DX2 !
  193. ! R15 R(5,7) 1.4669 estimate D2E/DX2 !
  194. ! R16 R(7,8) 1.3358 estimate D2E/DX2 !
  195. ! R17 R(7,39) 1.08 estimate D2E/DX2 !
  196. ! R18 R(8,9) 1.5176 estimate D2E/DX2 !
  197. ! R19 R(9,10) 1.5298 estimate D2E/DX2 !
  198. ! R20 R(9,40) 1.0899 estimate D2E/DX2 !
  199. ! R21 R(9,41) 1.0903 estimate D2E/DX2 !
  200. ! R22 R(10,11) 1.5315 estimate D2E/DX2 !
  201. ! R23 R(10,42) 1.0904 estimate D2E/DX2 !
  202. ! R24 R(10,43) 1.0903 estimate D2E/DX2 !
  203. ! R25 R(11,12) 1.0897 estimate D2E/DX2 !
  204. ! R26 R(11,13) 1.5175 estimate D2E/DX2 !
  205. ! R27 R(11,30) 1.5504 estimate D2E/DX2 !
  206. ! R28 R(13,14) 1.0904 estimate D2E/DX2 !
  207. ! R29 R(13,15) 1.5327 estimate D2E/DX2 !
  208. ! R30 R(13,23) 1.5523 estimate D2E/DX2 !
  209. ! R31 R(15,16) 1.5531 estimate D2E/DX2 !
  210. ! R32 R(15,44) 1.0895 estimate D2E/DX2 !
  211. ! R33 R(15,45) 1.0907 estimate D2E/DX2 !
  212. ! R34 R(16,17) 1.5496 estimate D2E/DX2 !
  213. ! R35 R(16,46) 1.0894 estimate D2E/DX2 !
  214. ! R36 R(16,47) 1.09 estimate D2E/DX2 !
  215. ! R37 R(17,18) 1.089 estimate D2E/DX2 !
  216. ! R38 R(17,19) 1.5078 estimate D2E/DX2 !
  217. ! R39 R(17,23) 1.5303 estimate D2E/DX2 !
  218. ! R40 R(19,20) 1.2075 estimate D2E/DX2 !
  219. ! R41 R(19,21) 1.5069 estimate D2E/DX2 !
  220. ! R42 R(21,22) 1.4286 estimate D2E/DX2 !
  221. ! R43 R(21,48) 1.0895 estimate D2E/DX2 !
  222. ! R44 R(21,49) 1.0904 estimate D2E/DX2 !
  223. ! R45 R(22,50) 0.9672 estimate D2E/DX2 !
  224. ! R46 R(23,24) 1.5072 estimate D2E/DX2 !
  225. ! R47 R(23,26) 1.517 estimate D2E/DX2 !
  226. ! R48 R(24,25) 1.2073 estimate D2E/DX2 !
  227. ! R49 R(24,51) 1.0801 estimate D2E/DX2 !
  228. ! R50 R(26,27) 1.5371 estimate D2E/DX2 !
  229. ! R51 R(26,52) 1.0898 estimate D2E/DX2 !
  230. ! R52 R(26,53) 1.0901 estimate D2E/DX2 !
  231. ! R53 R(27,28) 1.0891 estimate D2E/DX2 !
  232. ! R54 R(27,29) 1.4293 estimate D2E/DX2 !
  233. ! R55 R(27,30) 1.5279 estimate D2E/DX2 !
  234. ! R56 R(29,54) 0.9668 estimate D2E/DX2 !
  235. ! R57 R(30,31) 1.0903 estimate D2E/DX2 !
  236. ! A1 A(2,1,32) 109.5222 estimate D2E/DX2 !
  237. ! A2 A(2,1,33) 109.4428 estimate D2E/DX2 !
  238. ! A3 A(2,1,34) 109.432 estimate D2E/DX2 !
  239. ! A4 A(32,1,33) 109.5398 estimate D2E/DX2 !
  240. ! A5 A(32,1,34) 109.4862 estimate D2E/DX2 !
  241. ! A6 A(33,1,34) 109.4042 estimate D2E/DX2 !
  242. ! A7 A(1,2,3) 108.0571 estimate D2E/DX2 !
  243. ! A8 A(1,2,8) 108.0003 estimate D2E/DX2 !
  244. ! A9 A(1,2,30) 107.886 estimate D2E/DX2 !
  245. ! A10 A(3,2,8) 114.0649 estimate D2E/DX2 !
  246. ! A11 A(3,2,30) 108.6684 estimate D2E/DX2 !
  247. ! A12 A(8,2,30) 109.9762 estimate D2E/DX2 !
  248. ! A13 A(2,3,4) 111.5953 estimate D2E/DX2 !
  249. ! A14 A(2,3,35) 109.0021 estimate D2E/DX2 !
  250. ! A15 A(2,3,36) 109.0496 estimate D2E/DX2 !
  251. ! A16 A(4,3,35) 109.0729 estimate D2E/DX2 !
  252. ! A17 A(4,3,36) 109.0409 estimate D2E/DX2 !
  253. ! A18 A(35,3,36) 109.0431 estimate D2E/DX2 !
  254. ! A19 A(3,4,5) 107.4482 estimate D2E/DX2 !
  255. ! A20 A(3,4,37) 109.8962 estimate D2E/DX2 !
  256. ! A21 A(3,4,38) 109.8864 estimate D2E/DX2 !
  257. ! A22 A(5,4,37) 109.8063 estimate D2E/DX2 !
  258. ! A23 A(5,4,38) 109.8873 estimate D2E/DX2 !
  259. ! A24 A(37,4,38) 109.8814 estimate D2E/DX2 !
  260. ! A25 A(4,5,6) 121.715 estimate D2E/DX2 !
  261. ! A26 A(4,5,7) 116.5609 estimate D2E/DX2 !
  262. ! A27 A(6,5,7) 121.724 estimate D2E/DX2 !
  263. ! A28 A(5,7,8) 120.0961 estimate D2E/DX2 !
  264. ! A29 A(5,7,39) 120.0108 estimate D2E/DX2 !
  265. ! A30 A(8,7,39) 119.8878 estimate D2E/DX2 !
  266. ! A31 A(2,8,7) 123.3489 estimate D2E/DX2 !
  267. ! A32 A(2,8,9) 118.8127 estimate D2E/DX2 !
  268. ! A33 A(7,8,9) 117.7817 estimate D2E/DX2 !
  269. ! A34 A(8,9,10) 108.785 estimate D2E/DX2 !
  270. ! A35 A(8,9,40) 109.6148 estimate D2E/DX2 !
  271. ! A36 A(8,9,41) 109.5803 estimate D2E/DX2 !
  272. ! A37 A(10,9,40) 109.589 estimate D2E/DX2 !
  273. ! A38 A(10,9,41) 109.5758 estimate D2E/DX2 !
  274. ! A39 A(40,9,41) 109.6792 estimate D2E/DX2 !
  275. ! A40 A(9,10,11) 109.2154 estimate D2E/DX2 !
  276. ! A41 A(9,10,42) 109.5879 estimate D2E/DX2 !
  277. ! A42 A(9,10,43) 109.5425 estimate D2E/DX2 !
  278. ! A43 A(11,10,42) 109.4907 estimate D2E/DX2 !
  279. ! A44 A(11,10,43) 109.5044 estimate D2E/DX2 !
  280. ! A45 A(42,10,43) 109.4861 estimate D2E/DX2 !
  281. ! A46 A(10,11,12) 109.9821 estimate D2E/DX2 !
  282. ! A47 A(10,11,13) 109.7415 estimate D2E/DX2 !
  283. ! A48 A(10,11,30) 110.2725 estimate D2E/DX2 !
  284. ! A49 A(12,11,13) 110.0377 estimate D2E/DX2 !
  285. ! A50 A(12,11,30) 107.7686 estimate D2E/DX2 !
  286. ! A51 A(13,11,30) 109.0083 estimate D2E/DX2 !
  287. ! A52 A(11,13,14) 110.328 estimate D2E/DX2 !
  288. ! A53 A(11,13,15) 115.7825 estimate D2E/DX2 !
  289. ! A54 A(11,13,23) 107.2082 estimate D2E/DX2 !
  290. ! A55 A(14,13,15) 110.382 estimate D2E/DX2 !
  291. ! A56 A(14,13,23) 110.4267 estimate D2E/DX2 !
  292. ! A57 A(15,13,23) 102.3364 estimate D2E/DX2 !
  293. ! A58 A(13,15,16) 102.9742 estimate D2E/DX2 !
  294. ! A59 A(13,15,44) 110.7346 estimate D2E/DX2 !
  295. ! A60 A(13,15,45) 110.6505 estimate D2E/DX2 !
  296. ! A61 A(16,15,44) 110.7154 estimate D2E/DX2 !
  297. ! A62 A(16,15,45) 110.7403 estimate D2E/DX2 !
  298. ! A63 A(44,15,45) 110.7888 estimate D2E/DX2 !
  299. ! A64 A(15,16,17) 106.3461 estimate D2E/DX2 !
  300. ! A65 A(15,16,46) 110.0743 estimate D2E/DX2 !
  301. ! A66 A(15,16,47) 110.0781 estimate D2E/DX2 !
  302. ! A67 A(17,16,46) 110.0856 estimate D2E/DX2 !
  303. ! A68 A(17,16,47) 110.0291 estimate D2E/DX2 !
  304. ! A69 A(46,16,47) 110.1602 estimate D2E/DX2 !
  305. ! A70 A(16,17,18) 110.2729 estimate D2E/DX2 !
  306. ! A71 A(16,17,19) 110.2266 estimate D2E/DX2 !
  307. ! A72 A(16,17,23) 105.7474 estimate D2E/DX2 !
  308. ! A73 A(18,17,19) 110.2502 estimate D2E/DX2 !
  309. ! A74 A(18,17,23) 109.5221 estimate D2E/DX2 !
  310. ! A75 A(19,17,23) 110.7321 estimate D2E/DX2 !
  311. ! A76 A(17,19,20) 119.9844 estimate D2E/DX2 !
  312. ! A77 A(17,19,21) 119.9666 estimate D2E/DX2 !
  313. ! A78 A(20,19,21) 120.049 estimate D2E/DX2 !
  314. ! A79 A(19,21,22) 109.427 estimate D2E/DX2 !
  315. ! A80 A(19,21,48) 109.5116 estimate D2E/DX2 !
  316. ! A81 A(19,21,49) 109.4548 estimate D2E/DX2 !
  317. ! A82 A(22,21,48) 109.4898 estimate D2E/DX2 !
  318. ! A83 A(22,21,49) 109.4604 estimate D2E/DX2 !
  319. ! A84 A(48,21,49) 109.4837 estimate D2E/DX2 !
  320. ! A85 A(21,22,50) 114.01 estimate D2E/DX2 !
  321. ! A86 A(13,23,17) 103.0683 estimate D2E/DX2 !
  322. ! A87 A(13,23,24) 108.9149 estimate D2E/DX2 !
  323. ! A88 A(13,23,26) 108.2234 estimate D2E/DX2 !
  324. ! A89 A(17,23,24) 109.8223 estimate D2E/DX2 !
  325. ! A90 A(17,23,26) 116.4357 estimate D2E/DX2 !
  326. ! A91 A(24,23,26) 109.9648 estimate D2E/DX2 !
  327. ! A92 A(23,24,25) 120.0006 estimate D2E/DX2 !
  328. ! A93 A(23,24,51) 119.9844 estimate D2E/DX2 !
  329. ! A94 A(25,24,51) 120.0149 estimate D2E/DX2 !
  330. ! A95 A(23,26,27) 107.1533 estimate D2E/DX2 !
  331. ! A96 A(23,26,52) 109.9406 estimate D2E/DX2 !
  332. ! A97 A(23,26,53) 109.8677 estimate D2E/DX2 !
  333. ! A98 A(27,26,52) 109.8916 estimate D2E/DX2 !
  334. ! A99 A(27,26,53) 109.9078 estimate D2E/DX2 !
  335. ! A100 A(52,26,53) 110.0349 estimate D2E/DX2 !
  336. ! A101 A(26,27,28) 109.0194 estimate D2E/DX2 !
  337. ! A102 A(26,27,29) 109.0194 estimate D2E/DX2 !
  338. ! A103 A(26,27,30) 113.87 estimate D2E/DX2 !
  339. ! A104 A(28,27,29) 109.006 estimate D2E/DX2 !
  340. ! A105 A(28,27,30) 110.6573 estimate D2E/DX2 !
  341. ! A106 A(29,27,30) 105.1147 estimate D2E/DX2 !
  342. ! A107 A(27,29,54) 114.0209 estimate D2E/DX2 !
  343. ! A108 A(2,30,11) 109.8327 estimate D2E/DX2 !
  344. ! A109 A(2,30,27) 112.9697 estimate D2E/DX2 !
  345. ! A110 A(2,30,31) 108.281 estimate D2E/DX2 !
  346. ! A111 A(11,30,27) 112.8638 estimate D2E/DX2 !
  347. ! A112 A(11,30,31) 103.3697 estimate D2E/DX2 !
  348. ! A113 A(27,30,31) 108.9902 estimate D2E/DX2 !
  349. ! D1 D(32,1,2,3) -161.5267 estimate D2E/DX2 !
  350. ! D2 D(32,1,2,8) 74.6316 estimate D2E/DX2 !
  351. ! D3 D(32,1,2,30) -44.2051 estimate D2E/DX2 !
  352. ! D4 D(33,1,2,3) -41.4288 estimate D2E/DX2 !
  353. ! D5 D(33,1,2,8) -165.2706 estimate D2E/DX2 !
  354. ! D6 D(33,1,2,30) 75.8927 estimate D2E/DX2 !
  355. ! D7 D(34,1,2,3) 78.4478 estimate D2E/DX2 !
  356. ! D8 D(34,1,2,8) -45.3939 estimate D2E/DX2 !
  357. ! D9 D(34,1,2,30) -164.2307 estimate D2E/DX2 !
  358. ! D10 D(1,2,3,4) -79.554 estimate D2E/DX2 !
  359. ! D11 D(1,2,3,35) 40.9772 estimate D2E/DX2 !
  360. ! D12 D(1,2,3,36) 159.9233 estimate D2E/DX2 !
  361. ! D13 D(8,2,3,4) 40.5497 estimate D2E/DX2 !
  362. ! D14 D(8,2,3,35) 161.0809 estimate D2E/DX2 !
  363. ! D15 D(8,2,3,36) -79.973 estimate D2E/DX2 !
  364. ! D16 D(30,2,3,4) 163.6301 estimate D2E/DX2 !
  365. ! D17 D(30,2,3,35) -75.8387 estimate D2E/DX2 !
  366. ! D18 D(30,2,3,36) 43.1074 estimate D2E/DX2 !
  367. ! D19 D(1,2,8,7) 108.9107 estimate D2E/DX2 !
  368. ! D20 D(1,2,8,9) -68.288 estimate D2E/DX2 !
  369. ! D21 D(3,2,8,7) -11.2249 estimate D2E/DX2 !
  370. ! D22 D(3,2,8,9) 171.5765 estimate D2E/DX2 !
  371. ! D23 D(30,2,8,7) -133.5916 estimate D2E/DX2 !
  372. ! D24 D(30,2,8,9) 49.2098 estimate D2E/DX2 !
  373. ! D25 D(1,2,30,11) 66.2308 estimate D2E/DX2 !
  374. ! D26 D(1,2,30,27) -60.7451 estimate D2E/DX2 !
  375. ! D27 D(1,2,30,31) 178.4422 estimate D2E/DX2 !
  376. ! D28 D(3,2,30,11) -176.8438 estimate D2E/DX2 !
  377. ! D29 D(3,2,30,27) 56.1804 estimate D2E/DX2 !
  378. ! D30 D(3,2,30,31) -64.6324 estimate D2E/DX2 !
  379. ! D31 D(8,2,30,11) -51.338 estimate D2E/DX2 !
  380. ! D32 D(8,2,30,27) -178.3138 estimate D2E/DX2 !
  381. ! D33 D(8,2,30,31) 60.8734 estimate D2E/DX2 !
  382. ! D34 D(2,3,4,5) -58.0194 estimate D2E/DX2 !
  383. ! D35 D(2,3,4,37) 61.4187 estimate D2E/DX2 !
  384. ! D36 D(2,3,4,38) -177.5496 estimate D2E/DX2 !
  385. ! D37 D(35,3,4,5) -178.5092 estimate D2E/DX2 !
  386. ! D38 D(35,3,4,37) -59.0711 estimate D2E/DX2 !
  387. ! D39 D(35,3,4,38) 61.9606 estimate D2E/DX2 !
  388. ! D40 D(36,3,4,5) 62.5084 estimate D2E/DX2 !
  389. ! D41 D(36,3,4,37) -178.0535 estimate D2E/DX2 !
  390. ! D42 D(36,3,4,38) -57.0218 estimate D2E/DX2 !
  391. ! D43 D(3,4,5,6) -130.7707 estimate D2E/DX2 !
  392. ! D44 D(3,4,5,7) 49.1513 estimate D2E/DX2 !
  393. ! D45 D(37,4,5,6) 109.7337 estimate D2E/DX2 !
  394. ! D46 D(37,4,5,7) -70.3443 estimate D2E/DX2 !
  395. ! D47 D(38,4,5,6) -11.2411 estimate D2E/DX2 !
  396. ! D48 D(38,4,5,7) 168.6809 estimate D2E/DX2 !
  397. ! D49 D(4,5,7,8) -21.4825 estimate D2E/DX2 !
  398. ! D50 D(4,5,7,39) 159.3498 estimate D2E/DX2 !
  399. ! D51 D(6,5,7,8) 158.4395 estimate D2E/DX2 !
  400. ! D52 D(6,5,7,39) -20.7282 estimate D2E/DX2 !
  401. ! D53 D(5,7,8,2) 1.0594 estimate D2E/DX2 !
  402. ! D54 D(5,7,8,9) 178.2851 estimate D2E/DX2 !
  403. ! D55 D(39,7,8,2) -179.7719 estimate D2E/DX2 !
  404. ! D56 D(39,7,8,9) -2.5462 estimate D2E/DX2 !
  405. ! D57 D(2,8,9,10) -51.0748 estimate D2E/DX2 !
  406. ! D58 D(2,8,9,40) 68.7379 estimate D2E/DX2 !
  407. ! D59 D(2,8,9,41) -170.8509 estimate D2E/DX2 !
  408. ! D60 D(7,8,9,10) 131.57 estimate D2E/DX2 !
  409. ! D61 D(7,8,9,40) -108.6173 estimate D2E/DX2 !
  410. ! D62 D(7,8,9,41) 11.794 estimate D2E/DX2 !
  411. ! D63 D(8,9,10,11) 55.311 estimate D2E/DX2 !
  412. ! D64 D(8,9,10,42) 175.2495 estimate D2E/DX2 !
  413. ! D65 D(8,9,10,43) -64.6167 estimate D2E/DX2 !
  414. ! D66 D(40,9,10,11) -64.5178 estimate D2E/DX2 !
  415. ! D67 D(40,9,10,42) 55.4208 estimate D2E/DX2 !
  416. ! D68 D(40,9,10,43) 175.5546 estimate D2E/DX2 !
  417. ! D69 D(41,9,10,11) 175.0898 estimate D2E/DX2 !
  418. ! D70 D(41,9,10,42) -64.9717 estimate D2E/DX2 !
  419. ! D71 D(41,9,10,43) 55.1621 estimate D2E/DX2 !
  420. ! D72 D(9,10,11,12) 55.5666 estimate D2E/DX2 !
  421. ! D73 D(9,10,11,13) 176.7543 estimate D2E/DX2 !
  422. ! D74 D(9,10,11,30) -63.1497 estimate D2E/DX2 !
  423. ! D75 D(42,10,11,12) -64.4318 estimate D2E/DX2 !
  424. ! D76 D(42,10,11,13) 56.7559 estimate D2E/DX2 !
  425. ! D77 D(42,10,11,30) 176.8519 estimate D2E/DX2 !
  426. ! D78 D(43,10,11,12) 175.5177 estimate D2E/DX2 !
  427. ! D79 D(43,10,11,13) -63.2946 estimate D2E/DX2 !
  428. ! D80 D(43,10,11,30) 56.8014 estimate D2E/DX2 !
  429. ! D81 D(10,11,13,14) 62.2268 estimate D2E/DX2 !
  430. ! D82 D(10,11,13,15) -64.0312 estimate D2E/DX2 !
  431. ! D83 D(10,11,13,23) -177.4839 estimate D2E/DX2 !
  432. ! D84 D(12,11,13,14) -176.6189 estimate D2E/DX2 !
  433. ! D85 D(12,11,13,15) 57.1231 estimate D2E/DX2 !
  434. ! D86 D(12,11,13,23) -56.3296 estimate D2E/DX2 !
  435. ! D87 D(30,11,13,14) -58.6357 estimate D2E/DX2 !
  436. ! D88 D(30,11,13,15) 175.1063 estimate D2E/DX2 !
  437. ! D89 D(30,11,13,23) 61.6536 estimate D2E/DX2 !
  438. ! D90 D(10,11,30,2) 60.9003 estimate D2E/DX2 !
  439. ! D91 D(10,11,30,27) -172.0644 estimate D2E/DX2 !
  440. ! D92 D(10,11,30,31) -54.4699 estimate D2E/DX2 !
  441. ! D93 D(12,11,30,2) -59.1598 estimate D2E/DX2 !
  442. ! D94 D(12,11,30,27) 67.8755 estimate D2E/DX2 !
  443. ! D95 D(12,11,30,31) -174.53 estimate D2E/DX2 !
  444. ! D96 D(13,11,30,2) -178.5628 estimate D2E/DX2 !
  445. ! D97 D(13,11,30,27) -51.5275 estimate D2E/DX2 !
  446. ! D98 D(13,11,30,31) 66.067 estimate D2E/DX2 !
  447. ! D99 D(11,13,15,16) -157.3629 estimate D2E/DX2 !
  448. ! D100 D(11,13,15,44) -38.9808 estimate D2E/DX2 !
  449. ! D101 D(11,13,15,45) 84.2651 estimate D2E/DX2 !
  450. ! D102 D(14,13,15,16) 76.4065 estimate D2E/DX2 !
  451. ! D103 D(14,13,15,44) -165.2114 estimate D2E/DX2 !
  452. ! D104 D(14,13,15,45) -41.9655 estimate D2E/DX2 !
  453. ! D105 D(23,13,15,16) -41.1341 estimate D2E/DX2 !
  454. ! D106 D(23,13,15,44) 77.248 estimate D2E/DX2 !
  455. ! D107 D(23,13,15,45) -159.506 estimate D2E/DX2 !
  456. ! D108 D(11,13,23,17) 165.5424 estimate D2E/DX2 !
  457. ! D109 D(11,13,23,24) 48.9569 estimate D2E/DX2 !
  458. ! D110 D(11,13,23,26) -70.5686 estimate D2E/DX2 !
  459. ! D111 D(14,13,23,17) -74.2311 estimate D2E/DX2 !
  460. ! D112 D(14,13,23,24) 169.1834 estimate D2E/DX2 !
  461. ! D113 D(14,13,23,26) 49.6579 estimate D2E/DX2 !
  462. ! D114 D(15,13,23,17) 43.2775 estimate D2E/DX2 !
  463. ! D115 D(15,13,23,24) -73.308 estimate D2E/DX2 !
  464. ! D116 D(15,13,23,26) 167.1665 estimate D2E/DX2 !
  465. ! D117 D(13,15,16,17) 23.9141 estimate D2E/DX2 !
  466. ! D118 D(13,15,16,46) 143.1377 estimate D2E/DX2 !
  467. ! D119 D(13,15,16,47) -95.2442 estimate D2E/DX2 !
  468. ! D120 D(44,15,16,17) -94.4814 estimate D2E/DX2 !
  469. ! D121 D(44,15,16,46) 24.7422 estimate D2E/DX2 !
  470. ! D122 D(44,15,16,47) 146.3603 estimate D2E/DX2 !
  471. ! D123 D(45,15,16,17) 142.2232 estimate D2E/DX2 !
  472. ! D124 D(45,15,16,46) -98.5532 estimate D2E/DX2 !
  473. ! D125 D(45,15,16,47) 23.0649 estimate D2E/DX2 !
  474. ! D126 D(15,16,17,18) -115.5292 estimate D2E/DX2 !
  475. ! D127 D(15,16,17,19) 122.511 estimate D2E/DX2 !
  476. ! D128 D(15,16,17,23) 2.7837 estimate D2E/DX2 !
  477. ! D129 D(46,16,17,18) 125.2545 estimate D2E/DX2 !
  478. ! D130 D(46,16,17,19) 3.2948 estimate D2E/DX2 !
  479. ! D131 D(46,16,17,23) -116.4326 estimate D2E/DX2 !
  480. ! D132 D(47,16,17,18) 3.6611 estimate D2E/DX2 !
  481. ! D133 D(47,16,17,19) -118.2987 estimate D2E/DX2 !
  482. ! D134 D(47,16,17,23) 121.974 estimate D2E/DX2 !
  483. ! D135 D(16,17,19,20) -24.2672 estimate D2E/DX2 !
  484. ! D136 D(16,17,19,21) 155.71 estimate D2E/DX2 !
  485. ! D137 D(18,17,19,20) -146.2404 estimate D2E/DX2 !
  486. ! D138 D(18,17,19,21) 33.7369 estimate D2E/DX2 !
  487. ! D139 D(23,17,19,20) 92.3945 estimate D2E/DX2 !
  488. ! D140 D(23,17,19,21) -87.6282 estimate D2E/DX2 !
  489. ! D141 D(16,17,23,13) -28.0821 estimate D2E/DX2 !
  490. ! D142 D(16,17,23,24) 87.8569 estimate D2E/DX2 !
  491. ! D143 D(16,17,23,26) -146.3721 estimate D2E/DX2 !
  492. ! D144 D(18,17,23,13) 90.73 estimate D2E/DX2 !
  493. ! D145 D(18,17,23,24) -153.331 estimate D2E/DX2 !
  494. ! D146 D(18,17,23,26) -27.5601 estimate D2E/DX2 !
  495. ! D147 D(19,17,23,13) -147.4765 estimate D2E/DX2 !
  496. ! D148 D(19,17,23,24) -31.5376 estimate D2E/DX2 !
  497. ! D149 D(19,17,23,26) 94.2334 estimate D2E/DX2 !
  498. ! D150 D(17,19,21,22) 179.9882 estimate D2E/DX2 !
  499. ! D151 D(17,19,21,48) -59.9914 estimate D2E/DX2 !
  500. ! D152 D(17,19,21,49) 60.0386 estimate D2E/DX2 !
  501. ! D153 D(20,19,21,22) -0.0345 estimate D2E/DX2 !
  502. ! D154 D(20,19,21,48) 119.9858 estimate D2E/DX2 !
  503. ! D155 D(20,19,21,49) -119.9842 estimate D2E/DX2 !
  504. ! D156 D(19,21,22,50) -179.9644 estimate D2E/DX2 !
  505. ! D157 D(48,21,22,50) 60.0019 estimate D2E/DX2 !
  506. ! D158 D(49,21,22,50) -60.0182 estimate D2E/DX2 !
  507. ! D159 D(13,23,24,25) 22.5097 estimate D2E/DX2 !
  508. ! D160 D(13,23,24,51) -157.493 estimate D2E/DX2 !
  509. ! D161 D(17,23,24,25) -89.6749 estimate D2E/DX2 !
  510. ! D162 D(17,23,24,51) 90.3224 estimate D2E/DX2 !
  511. ! D163 D(26,23,24,25) 140.9468 estimate D2E/DX2 !
  512. ! D164 D(26,23,24,51) -39.0559 estimate D2E/DX2 !
  513. ! D165 D(13,23,26,27) 64.3626 estimate D2E/DX2 !
  514. ! D166 D(13,23,26,52) -176.2462 estimate D2E/DX2 !
  515. ! D167 D(13,23,26,53) -55.0074 estimate D2E/DX2 !
  516. ! D168 D(17,23,26,27) 179.801 estimate D2E/DX2 !
  517. ! D169 D(17,23,26,52) -60.8077 estimate D2E/DX2 !
  518. ! D170 D(17,23,26,53) 60.431 estimate D2E/DX2 !
  519. ! D171 D(24,23,26,27) -54.4997 estimate D2E/DX2 !
  520. ! D172 D(24,23,26,52) 64.8916 estimate D2E/DX2 !
  521. ! D173 D(24,23,26,53) -173.8697 estimate D2E/DX2 !
  522. ! D174 D(23,26,27,28) -178.019 estimate D2E/DX2 !
  523. ! D175 D(23,26,27,29) 63.0873 estimate D2E/DX2 !
  524. ! D176 D(23,26,27,30) -53.9226 estimate D2E/DX2 !
  525. ! D177 D(52,26,27,28) 62.5582 estimate D2E/DX2 !
  526. ! D178 D(52,26,27,29) -56.3355 estimate D2E/DX2 !
  527. ! D179 D(52,26,27,30) -173.3453 estimate D2E/DX2 !
  528. ! D180 D(53,26,27,28) -58.6748 estimate D2E/DX2 !
  529. ! D181 D(53,26,27,29) -177.5684 estimate D2E/DX2 !
  530. ! D182 D(53,26,27,30) 65.4217 estimate D2E/DX2 !
  531. ! D183 D(26,27,29,54) 59.9241 estimate D2E/DX2 !
  532. ! D184 D(28,27,29,54) -58.9779 estimate D2E/DX2 !
  533. ! D185 D(30,27,29,54) -177.6321 estimate D2E/DX2 !
  534. ! D186 D(26,27,30,2) 173.5888 estimate D2E/DX2 !
  535. ! D187 D(26,27,30,11) 48.234 estimate D2E/DX2 !
  536. ! D188 D(26,27,30,31) -66.0026 estimate D2E/DX2 !
  537. ! D189 D(28,27,30,2) -63.2023 estimate D2E/DX2 !
  538. ! D190 D(28,27,30,11) 171.4428 estimate D2E/DX2 !
  539. ! D191 D(28,27,30,31) 57.2062 estimate D2E/DX2 !
  540. ! D192 D(29,27,30,2) 54.3363 estimate D2E/DX2 !
  541. ! D193 D(29,27,30,11) -71.0186 estimate D2E/DX2 !
  542. ! D194 D(29,27,30,31) 174.7448 estimate D2E/DX2 !
  543. --------------------------------------------------------------------------------
  544. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07
  545. Number of steps in this run= 324 maximum allowed number of steps= 324.
  546. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
  547.  
  548. Input orientation:
  549. ---------------------------------------------------------------------
  550. Center Atomic Atomic Coordinates (Angstroms)
  551. Number Number Type X Y Z
  552. ---------------------------------------------------------------------
  553. 1 6 0 0.641000 1.949000 0.056000
  554. 2 6 0 0.631000 0.423000 0.169000
  555. 3 6 0 -0.797000 -0.020000 0.433000
  556. 4 6 0 -1.180000 0.162000 1.901000
  557. 5 6 0 -0.198000 -0.642000 2.730000
  558. 6 8 0 -0.570000 -1.406000 3.596000
  559. 7 6 0 1.225000 -0.450000 2.430000
  560. 8 6 0 1.600000 0.032000 1.242000
  561. 9 6 0 3.083000 0.247000 1.002000
  562. 10 6 0 3.459000 -0.373000 -0.345000
  563. 11 6 0 2.565000 0.218000 -1.439000
  564. 12 1 0 2.642000 1.305000 -1.436000
  565. 13 6 0 2.981000 -0.329000 -2.792000
  566. 14 1 0 2.849000 -1.411000 -2.820000
  567. 15 6 0 4.391000 0.049000 -3.259000
  568. 16 6 0 4.303000 -0.114000 -4.801000
  569. 17 6 0 2.806000 0.039000 -5.171000
  570. 18 1 0 2.422000 -0.893000 -5.583000
  571. 19 6 0 2.626000 1.161000 -6.162000
  572. 20 8 0 3.442000 2.049000 -6.223000
  573. 21 6 0 1.428000 1.173000 -7.076000
  574. 22 8 0 1.482000 2.328000 -7.915000
  575. 23 6 0 2.084000 0.354000 -3.859000
  576. 24 6 0 2.086000 1.842000 -3.619000
  577. 25 8 0 2.994000 2.354000 -3.010000
  578. 26 6 0 0.676000 -0.192000 -3.715000
  579. 27 6 0 0.161000 0.241000 -2.333000
  580. 28 1 0 -0.838000 -0.166000 -2.183000
  581. 29 8 0 0.094000 1.668000 -2.287000
  582. 30 6 0 1.082000 -0.152000 -1.179000
  583. 31 1 0 1.104000 -1.239000 -1.097000
  584. 32 1 0 1.553000 2.271000 -0.446000
  585. 33 1 0 -0.226000 2.276000 -0.518000
  586. 34 1 0 0.601000 2.387000 1.054000
  587. 35 1 0 -1.472000 0.570000 -0.187000
  588. 36 1 0 -0.898000 -1.072000 0.167000
  589. 37 1 0 -1.117000 1.216000 2.173000
  590. 38 1 0 -2.193000 -0.204000 2.068000
  591. 39 1 0 1.972000 -0.711000 3.165000
  592. 40 1 0 3.300000 1.315000 0.986000
  593. 41 1 0 3.655000 -0.232000 1.797000
  594. 42 1 0 4.503000 -0.153000 -0.570000
  595. 43 1 0 3.316000 -1.453000 -0.302000
  596. 44 1 0 4.622000 1.080000 -2.993000
  597. 45 1 0 5.131000 -0.634000 -2.840000
  598. 46 1 0 4.891000 0.660000 -5.293000
  599. 47 1 0 4.661000 -1.101000 -5.094000
  600. 48 1 0 1.432000 0.275000 -7.693000
  601. 49 1 0 0.516000 1.200000 -6.479000
  602. 50 1 0 0.740000 2.402000 -8.531000
  603. 51 1 0 1.275000 2.450000 -3.992000
  604. 52 1 0 0.036000 0.220000 -4.495000
  605. 53 1 0 0.692000 -1.280000 -3.781000
  606. 54 1 0 -0.493000 2.056000 -2.950000
  607. ---------------------------------------------------------------------
  608. Stoichiometry C21H28O5
  609. Framework group C1[X(C21H28O5)]
  610. Deg. of freedom 156
  611. Full point group C1 NOp 1
  612. Largest Abelian subgroup C1 NOp 1
  613. Largest concise Abelian subgroup C1 NOp 1
  614. Standard orientation:
  615. ---------------------------------------------------------------------
  616. Center Atomic Atomic Coordinates (Angstroms)
  617. Number Number Type X Y Z
  618. ---------------------------------------------------------------------
  619. 1 6 0 2.014714 -0.828823 1.662917
  620. 2 6 0 2.395351 -0.443187 0.231852
  621. 3 6 0 3.102361 -1.627621 -0.402485
  622. 4 6 0 4.562877 -1.712875 0.038493
  623. 5 6 0 5.231299 -0.408375 -0.348123
  624. 6 8 0 6.286241 -0.385223 -0.946953
  625. 7 6 0 4.536048 0.824385 0.037520
  626. 8 6 0 3.225171 0.802124 0.293255
  627. 9 6 0 2.566817 2.099126 0.726232
  628. 10 6 0 1.300592 2.310526 -0.105734
  629. 11 6 0 0.395504 1.082967 0.033077
  630. 12 1 0 0.185001 0.892566 1.085190
  631. 13 6 0 -0.899959 1.313142 -0.723011
  632. 14 1 0 -0.699474 1.444881 -1.786676
  633. 15 6 0 -1.783072 2.451963 -0.201214
  634. 16 6 0 -3.192375 2.071266 -0.731320
  635. 17 6 0 -3.173810 0.538363 -0.957556
  636. 18 1 0 -3.297184 0.311574 -2.015464
  637. 19 6 0 -4.264605 -0.120728 -0.151870
  638. 20 8 0 -4.696137 0.421644 0.836934
  639. 21 6 0 -4.815803 -1.455730 -0.581632
  640. 22 8 0 -5.830352 -1.868438 0.335551
  641. 23 6 0 -1.794993 0.066321 -0.490767
  642. 24 6 0 -1.832184 -0.240487 0.984440
  643. 25 8 0 -1.586294 0.626565 1.787714
  644. 26 6 0 -1.188733 -1.100443 -1.247357
  645. 27 6 0 0.180669 -1.390179 -0.612198
  646. 28 1 0 0.659634 -2.202803 -1.156609
  647. 29 8 0 -0.011300 -1.789804 0.746619
  648. 30 6 0 1.100329 -0.172042 -0.543086
  649. 31 1 0 1.365181 0.130509 -1.556541
  650. 32 1 0 1.240243 -0.154744 2.027942
  651. 33 1 0 1.642207 -1.853112 1.675775
  652. 34 1 0 2.893482 -0.754772 2.304580
  653. 35 1 0 2.588725 -2.544331 -0.112753
  654. 36 1 0 3.063730 -1.525891 -1.486837
  655. 37 1 0 4.616903 -1.849694 1.118877
  656. 38 1 0 5.054384 -2.544967 -0.465549
  657. 39 1 0 5.081215 1.754432 0.102017
  658. 40 1 0 2.304605 2.041504 1.782591
  659. 41 1 0 3.253894 2.929801 0.563274
  660. 42 1 0 0.771819 3.194674 0.251534
  661. 43 1 0 1.570930 2.446904 -1.153120
  662. 44 1 0 -1.775138 2.478200 0.887972
  663. 45 1 0 -1.460652 3.408742 -0.613852
  664. 46 1 0 -3.951806 2.331595 0.005143
  665. 47 1 0 -3.389683 2.585138 -1.672163
  666. 48 1 0 -5.242261 -1.368868 -1.580480
  667. 49 1 0 -4.013241 -2.193749 -0.591765
  668. 50 1 0 -6.230858 -2.722357 0.121278
  669. 51 1 0 -2.078890 -1.236111 1.322645
  670. 52 1 0 -1.831692 -1.975847 -1.157822
  671. 53 1 0 -1.062392 -0.835673 -2.297257
  672. 54 1 0 -0.553138 -2.583713 0.850551
  673. ---------------------------------------------------------------------
  674. Rotational constants (GHZ): 0.5443327 0.1185614 0.1077713
  675. Standard basis: 6-31G(d) (6D, 7F)
  676. There are 446 symmetry adapted basis functions of A symmetry.
  677. Integral buffers will be 262144 words long.
  678. Raffenetti 1 integral format.
  679. Two-electron integral symmetry is turned on.
  680. 446 basis functions, 840 primitive gaussians, 446 cartesian basis functions
  681. 97 alpha electrons 97 beta electrons
  682. nuclear repulsion energy 2628.7240803035 Hartrees.
  683. NAtoms= 54 NActive= 54 NUniq= 54 SFac= 1.00D+00 NAtFMM= 60 Big=F
  684. One-electron integrals computed using PRISM.
  685. NBasis= 446 RedAO= T NBF= 446
  686. NBsUse= 446 1.00D-06 NBFU= 446
  687. Harris functional with IExCor= 205 diagonalized for initial guess.
  688. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06
  689. HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1
  690. ScaDFX= 1.000000 1.000000 1.000000 1.000000
  691. Initial guess orbital symmetries:
  692. Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
  693. (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
  694. (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
  695. (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
  696. (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
  697. (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
  698. (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
  699. (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
  700. (A)
  701. Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
  702. (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
  703. (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
  704. (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
  705. (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
  706. (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
  707. (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
  708. (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
  709. (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
  710. (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
  711. (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
  712. (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
  713. (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
  714. (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
  715. (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
  716. (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
  717. (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
  718. (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
  719. (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
  720. (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
  721. (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
  722. (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
  723. (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
  724. (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
  725. (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
  726. (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
  727. (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
  728. (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
  729. (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
  730. (A)
  731. The electronic state of the initial guess is 1-A.
  732. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
  733. Requested convergence on MAX density matrix=1.00D-06.
  734. Requested convergence on energy=1.00D-06.
  735. No special actions if energy rises.
  736. Integral accuracy reduced to 1.0D-05 until final iterations.
  737. Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
  738. SCF Done: E(RHF) = -1185.73879639 A.U. after 16 cycles
  739. Convg = 0.4909D-08 -V/T = 2.0008
  740. S**2 = 0.0000
  741. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06
  742. HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1
  743. ScaDFX= 1.000000 1.000000 1.000000 1.000000
  744. Range of M.O.s used for correlation: 27 446
  745. NBasis= 446 NAE= 97 NBE= 97 NFC= 26 NFV= 0
  746. NROrb= 420 NOA= 71 NOB= 71 NVA= 349 NVB= 349
  747. Fully direct method using O(ONN) memory.
  748. JobTyp=1 Pass 1: I= 27 to 28 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T.
  749. JobTyp=1 Pass 2: I= 29 to 30 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T.
  750. JobTyp=1 Pass 3: I= 31 to 32 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T.
  751. JobTyp=1 Pass 4: I= 33 to 34 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T.
  752. JobTyp=1 Pass 5: I= 35 to 36 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T.
  753. JobTyp=1 Pass 6: I= 37 to 38 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T.
  754. JobTyp=1 Pass 7: I= 39 to 40 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T.
  755. JobTyp=1 Pass 8: I= 41 to 42 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T.
  756. JobTyp=1 Pass 9: I= 43 to 44 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T.
  757. JobTyp=1 Pass 10: I= 45 to 46 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T.
  758. JobTyp=1 Pass 11: I= 47 to 48 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T.
  759. JobTyp=1 Pass 12: I= 49 to 50 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T.
  760. JobTyp=1 Pass 13: I= 51 to 52 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T.
  761. JobTyp=1 Pass 14: I= 53 to 54 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T.
  762. JobTyp=1 Pass 15: I= 55 to 56 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T.
  763. JobTyp=1 Pass 16: I= 57 to 58 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T.
  764. JobTyp=1 Pass 17: I= 59 to 60 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T.
  765. JobTyp=1 Pass 18: I= 61 to 62 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T.
  766. JobTyp=1 Pass 19: I= 63 to 64 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T.
  767. JobTyp=1 Pass 20: I= 65 to 66 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T.
  768. JobTyp=1 Pass 21: I= 67 to 68 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T.
  769. JobTyp=1 Pass 22: I= 69 to 70 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T.
  770. JobTyp=1 Pass 23: I= 71 to 72 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T.
  771. JobTyp=1 Pass 24: I= 73 to 74 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T.
  772. JobTyp=1 Pass 25: I= 75 to 76 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T.
  773. JobTyp=1 Pass 26: I= 77 to 78 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T.
  774. JobTyp=1 Pass 27: I= 79 to 80 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T.
  775. JobTyp=1 Pass 28: I= 81 to 82 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T.
  776. JobTyp=1 Pass 29: I= 83 to 84 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T.
  777. JobTyp=1 Pass 30: I= 85 to 86 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T.
  778. JobTyp=1 Pass 31: I= 87 to 88 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T.
  779. JobTyp=1 Pass 32: I= 89 to 90 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T.
  780. JobTyp=1 Pass 33: I= 91 to 92 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T.
  781. JobTyp=1 Pass 34: I= 93 to 94 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T.
  782. JobTyp=1 Pass 35: I= 95 to 96 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T.
  783. JobTyp=1 Pass 36: I= 97 to 97 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T.
  784. Spin components of T(2) and E(2):
  785. alpha-alpha T2 = 0.1590334404D+00 E2= -0.4822631842D+00
  786. alpha-beta T2 = 0.8603412894D+00 E2= -0.2670975625D+01
  787. beta-beta T2 = 0.1590334404D+00 E2= -0.4822631842D+00
  788. ANorm= 0.1475943146D+01
  789. E2 = -0.3635501994D+01 EUMP2 = -0.11893742983798D+04
  790. DoAtom=TTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTT
  791. DoAtom=TTTT
  792. Differentiating once with respect to electric field.
  793. with respect to dipole field.
  794. Differentiating once with respect to nuclear coordinates.
  795. There are 1 degrees of freedom in the 1st order CPHF.
  796. Petite list used in FoFDir.
  797. MinBra= 0 MaxBra= 2 Meth= 1.
  798. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1.
  799. 1 vectors were produced by pass 0.
  800. AX will form 1 AO Fock derivatives at one time.
  801. 1 vectors were produced by pass 1.
  802. 1 vectors were produced by pass 2.
  803. 1 vectors were produced by pass 3.
  804. 1 vectors were produced by pass 4.
  805. 1 vectors were produced by pass 5.
  806. 1 vectors were produced by pass 6.
  807. 1 vectors were produced by pass 7.
  808. 1 vectors were produced by pass 8.
  809. 1 vectors were produced by pass 9.
  810. 1 vectors were produced by pass 10.
  811. 1 vectors were produced by pass 11.
  812. 1 vectors were produced by pass 12.
  813. 1 vectors were produced by pass 13.
  814. 1 vectors were produced by pass 14.
  815. 1 vectors were produced by pass 15.
  816. 1 vectors were produced by pass 16.
  817. 1 vectors were produced by pass 17.
  818. Inv2: IOpt= 1 Iter= 1 AM= 6.78D-16 Conv= 1.00D-12.
  819. Inverted reduced A of dimension 18 with in-core refinement.
  820. End of Minotr Frequency-dependent properties file 721 does not exist.
  821.  
  822. **********************************************************************
  823.  
  824. Population analysis using the SCF density.
  825.  
  826. **********************************************************************
  827.  
  828. Orbital symmetries:
  829. Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
  830. (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
  831. (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
  832. (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
  833. (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
  834. (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
  835. (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
  836. (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
  837. (A)
  838. Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
  839. (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
  840. (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
  841. (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
  842. (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
  843. (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
  844. (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
  845. (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
  846. (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
  847. (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
  848. (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
  849. (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
  850. (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
  851. (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
  852. (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
  853. (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
  854. (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
  855. (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
  856. (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
  857. (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
  858. (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
  859. (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
  860. (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
  861. (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
  862. (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
  863. (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
  864. (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
  865. (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
  866. (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
  867. (A)
  868. The electronic state is 1-A.
  869. Alpha occ. eigenvalues -- -20.59089 -20.57562 -20.56389 -20.55327 -20.53047
  870. Alpha occ. eigenvalues -- -11.33901 -11.33353 -11.31145 -11.31018 -11.30886
  871. Alpha occ. eigenvalues -- -11.25695 -11.25548 -11.25501 -11.25314 -11.24191
  872. Alpha occ. eigenvalues -- -11.23836 -11.23168 -11.22986 -11.22895 -11.22496
  873. Alpha occ. eigenvalues -- -11.22159 -11.22129 -11.21711 -11.21599 -11.20903
  874. Alpha occ. eigenvalues -- -11.19846 -1.40864 -1.40330 -1.39182 -1.36484
  875. Alpha occ. eigenvalues -- -1.36008 -1.18747 -1.16543 -1.09590 -1.08254
  876. Alpha occ. eigenvalues -- -1.05777 -1.03647 -1.01294 -0.99054 -0.98092
  877. Alpha occ. eigenvalues -- -0.95239 -0.91273 -0.88170 -0.87075 -0.85686
  878. Alpha occ. eigenvalues -- -0.82074 -0.80842 -0.79288 -0.77696 -0.75431
  879. Alpha occ. eigenvalues -- -0.73770 -0.73224 -0.71904 -0.68756 -0.68228
  880. Alpha occ. eigenvalues -- -0.67204 -0.67069 -0.66369 -0.65373 -0.65151
  881. Alpha occ. eigenvalues -- -0.64417 -0.63408 -0.62610 -0.62414 -0.60999
  882. Alpha occ. eigenvalues -- -0.60250 -0.59476 -0.58243 -0.58034 -0.57176
  883. Alpha occ. eigenvalues -- -0.56456 -0.55289 -0.54462 -0.54187 -0.53615
  884. Alpha occ. eigenvalues -- -0.53014 -0.52543 -0.52384 -0.51931 -0.51321
  885. Alpha occ. eigenvalues -- -0.50300 -0.49401 -0.48652 -0.48543 -0.47344
  886. Alpha occ. eigenvalues -- -0.47003 -0.46639 -0.46542 -0.45753 -0.45581
  887. Alpha occ. eigenvalues -- -0.43843 -0.42648 -0.41289 -0.40551 -0.39857
  888. Alpha occ. eigenvalues -- -0.38560 -0.35002
  889. Alpha virt. eigenvalues -- 0.12141 0.14087 0.15513 0.16937 0.20617
  890. Alpha virt. eigenvalues -- 0.21415 0.21884 0.22943 0.23811 0.24532
  891. Alpha virt. eigenvalues -- 0.25946 0.26730 0.26826 0.27591 0.28142
  892. Alpha virt. eigenvalues -- 0.28307 0.28549 0.29012 0.30019 0.30732
  893. Alpha virt. eigenvalues -- 0.30907 0.32396 0.32603 0.32782 0.33133
  894. Alpha virt. eigenvalues -- 0.34556 0.34723 0.35672 0.35872 0.36452
  895. Alpha virt. eigenvalues -- 0.37434 0.37938 0.38591 0.38863 0.39341
  896. Alpha virt. eigenvalues -- 0.39546 0.40057 0.40631 0.40853 0.41397
  897. Alpha virt. eigenvalues -- 0.42785 0.43363 0.44020 0.44858 0.45582
  898. Alpha virt. eigenvalues -- 0.46830 0.47046 0.47304 0.48920 0.49973
  899. Alpha virt. eigenvalues -- 0.50903 0.52318 0.53011 0.53276 0.54163
  900. Alpha virt. eigenvalues -- 0.55747 0.55853 0.56303 0.59243 0.61056
  901. Alpha virt. eigenvalues -- 0.65381 0.70423 0.71951 0.72796 0.73389
  902. Alpha virt. eigenvalues -- 0.74554 0.75630 0.76038 0.76220 0.76850
  903. Alpha virt. eigenvalues -- 0.78072 0.78757 0.79963 0.80690 0.81507
  904. Alpha virt. eigenvalues -- 0.82346 0.84734 0.85316 0.86162 0.86901
  905. Alpha virt. eigenvalues -- 0.88145 0.89103 0.89299 0.90038 0.90796
  906. Alpha virt. eigenvalues -- 0.90985 0.92102 0.92615 0.93161 0.93614
  907. Alpha virt. eigenvalues -- 0.94067 0.94626 0.94903 0.95981 0.96475
  908. Alpha virt. eigenvalues -- 0.96813 0.97960 0.99198 0.99426 1.00262
  909. Alpha virt. eigenvalues -- 1.01564 1.02542 1.02968 1.03178 1.04937
  910. Alpha virt. eigenvalues -- 1.05681 1.06020 1.07396 1.07634 1.08135
  911. Alpha virt. eigenvalues -- 1.09494 1.10146 1.10759 1.10970 1.10994
  912. Alpha virt. eigenvalues -- 1.11767 1.12540 1.12920 1.13253 1.13731
  913. Alpha virt. eigenvalues -- 1.14310 1.14793 1.15223 1.15776 1.16058
  914. Alpha virt. eigenvalues -- 1.16452 1.16828 1.17169 1.17788 1.18447
  915. Alpha virt. eigenvalues -- 1.18855 1.19662 1.19869 1.20214 1.21120
  916. Alpha virt. eigenvalues -- 1.21790 1.22527 1.23600 1.24303 1.24595
  917. Alpha virt. eigenvalues -- 1.25586 1.25677 1.26856 1.27523 1.28461
  918. Alpha virt. eigenvalues -- 1.28967 1.29927 1.30633 1.31128 1.33625
  919. Alpha virt. eigenvalues -- 1.33857 1.35316 1.35840 1.36907 1.39472
  920. Alpha virt. eigenvalues -- 1.40387 1.40584 1.41325 1.42083 1.43319
  921. Alpha virt. eigenvalues -- 1.44218 1.44530 1.47040 1.48233 1.49400
  922. Alpha virt. eigenvalues -- 1.50287 1.51725 1.54169 1.55795 1.56652
  923. Alpha virt. eigenvalues -- 1.58639 1.61060 1.63784 1.64592 1.66795
  924. Alpha virt. eigenvalues -- 1.67521 1.69880 1.70566 1.70869 1.72962
  925. Alpha virt. eigenvalues -- 1.74316 1.75971 1.77209 1.78728 1.79051
  926. Alpha virt. eigenvalues -- 1.80341 1.81303 1.82983 1.85937 1.86943
  927. Alpha virt. eigenvalues -- 1.88414 1.89168 1.90607 1.91481 1.92597
  928. Alpha virt. eigenvalues -- 1.94159 1.96841 1.98604 1.99453 2.01324
  929. Alpha virt. eigenvalues -- 2.02207 2.03029 2.03316 2.04471 2.05784
  930. Alpha virt. eigenvalues -- 2.06599 2.07094 2.08196 2.09204 2.09845
  931. Alpha virt. eigenvalues -- 2.10852 2.11235 2.12692 2.13975 2.14366
  932. Alpha virt. eigenvalues -- 2.14821 2.16534 2.17353 2.18871 2.19548
  933. Alpha virt. eigenvalues -- 2.20277 2.21157 2.21704 2.22340 2.22982
  934. Alpha virt. eigenvalues -- 2.24065 2.24777 2.25183 2.25872 2.26185
  935. Alpha virt. eigenvalues -- 2.28160 2.28870 2.29381 2.30913 2.31748
  936. Alpha virt. eigenvalues -- 2.33633 2.33864 2.34485 2.34903 2.35737
  937. Alpha virt. eigenvalues -- 2.37105 2.37859 2.38535 2.38694 2.39548
  938. Alpha virt. eigenvalues -- 2.41158 2.41245 2.44291 2.46269 2.46507
  939. Alpha virt. eigenvalues -- 2.47256 2.47615 2.49320 2.49733 2.50199
  940. Alpha virt. eigenvalues -- 2.52325 2.53171 2.53790 2.55640 2.56626
  941. Alpha virt. eigenvalues -- 2.58118 2.58957 2.60607 2.62476 2.63178
  942. Alpha virt. eigenvalues -- 2.64970 2.65671 2.66784 2.67116 2.68087
  943. Alpha virt. eigenvalues -- 2.68953 2.70092 2.71396 2.72104 2.74096
  944. Alpha virt. eigenvalues -- 2.74788 2.75554 2.76704 2.78672 2.79128
  945. Alpha virt. eigenvalues -- 2.82590 2.82835 2.84081 2.84688 2.87075
  946. Alpha virt. eigenvalues -- 2.88112 2.89256 2.90974 2.92085 2.93133
  947. Alpha virt. eigenvalues -- 2.93409 2.95416 2.96826 2.97200 2.98220
  948. Alpha virt. eigenvalues -- 3.00351 3.00754 3.01818 3.04377 3.06053
  949. Alpha virt. eigenvalues -- 3.07457 3.09765 3.10444 3.12387 3.13341
  950. Alpha virt. eigenvalues -- 3.17467 3.18521 3.19820 3.20567 3.24055
  951. Alpha virt. eigenvalues -- 3.25091 3.27317 3.27982 3.29780 3.31696
  952. Alpha virt. eigenvalues -- 3.34826 3.36778 3.38529 3.39827 3.40531
  953. Alpha virt. eigenvalues -- 3.45921 3.47696 3.56477 4.18643 4.42177
  954. Alpha virt. eigenvalues -- 4.44077 4.54802 4.57465 4.60539 4.62677
  955. Alpha virt. eigenvalues -- 4.64076 4.69926 4.70892 4.73448 4.75565
  956. Alpha virt. eigenvalues -- 4.80230 4.81407 4.90282 4.92758 4.96937
  957. Alpha virt. eigenvalues -- 4.99313 5.02441 5.05351 5.10117 5.12406
  958. Alpha virt. eigenvalues -- 5.20507 5.25948 5.33005 5.45675
  959. Condensed to atoms (all electrons):
  960. Mulliken atomic charges:
  961. 1
  962. 1 C -0.463099
  963. 2 C -0.061654
  964. 3 C -0.347149
  965. 4 C -0.400558
  966. 5 C 0.529992
  967. 6 O -0.571017
  968. 7 C -0.330127
  969. 8 C 0.109783
  970. 9 C -0.345297
  971. 10 C -0.315189
  972. 11 C -0.232129
  973. 12 H 0.261811
  974. 13 C -0.129739
  975. 14 H 0.166449
  976. 15 C -0.336646
  977. 16 C -0.336061
  978. 17 C -0.231642
  979. 18 H 0.188587
  980. 19 C 0.485714
  981. 20 O -0.499844
  982. 21 C -0.046666
  983. 22 O -0.732396
  984. 23 C -0.187563
  985. 24 C 0.402238
  986. 25 O -0.529301
  987. 26 C -0.317415
  988. 27 C 0.143021
  989. 28 H 0.182531
  990. 29 O -0.779352
  991. 30 C -0.172560
  992. 31 H 0.169695
  993. 32 H 0.180747
  994. 33 H 0.203374
  995. 34 H 0.150706
  996. 35 H 0.176383
  997. 36 H 0.171821
  998. 37 H 0.193592
  999. 38 H 0.200488
  1000. 39 H 0.212530
  1001. 40 H 0.192426
  1002. 41 H 0.182974
  1003. 42 H 0.184479
  1004. 43 H 0.156787
  1005. 44 H 0.240473
  1006. 45 H 0.159633
  1007. 46 H 0.232743
  1008. 47 H 0.163746
  1009. 48 H 0.177271
  1010. 49 H 0.157216
  1011. 50 H 0.444915
  1012. 51 H 0.159616
  1013. 52 H 0.153356
  1014. 53 H 0.184994
  1015. 54 H 0.445311
  1016. Sum of Mulliken charges= 0.00000
  1017. Atomic charges with hydrogens summed into heavy atoms:
  1018. 1
  1019. 1 C 0.071728
  1020. 2 C -0.061654
  1021. 3 C 0.001055
  1022. 4 C -0.006478
  1023. 5 C 0.529992
  1024. 6 O -0.571017
  1025. 7 C -0.117597
  1026. 8 C 0.109783
  1027. 9 C 0.030103
  1028. 10 C 0.026077
  1029. 11 C 0.029682
  1030. 12 H 0.000000
  1031. 13 C 0.036710
  1032. 14 H 0.000000
  1033. 15 C 0.063460
  1034. 16 C 0.060428
  1035. 17 C -0.043055
  1036. 18 H 0.000000
  1037. 19 C 0.485714
  1038. 20 O -0.499844
  1039. 21 C 0.287821
  1040. 22 O -0.287481
  1041. 23 C -0.187563
  1042. 24 C 0.561854
  1043. 25 O -0.529301
  1044. 26 C 0.020935
  1045. 27 C 0.325551
  1046. 28 H 0.000000
  1047. 29 O -0.334040
  1048. 30 C -0.002865
  1049. 31 H 0.000000
  1050. 32 H 0.000000
  1051. 33 H 0.000000
  1052. 34 H 0.000000
  1053. 35 H 0.000000
  1054. 36 H 0.000000
  1055. 37 H 0.000000
  1056. 38 H 0.000000
  1057. 39 H 0.000000
  1058. 40 H 0.000000
  1059. 41 H 0.000000
  1060. 42 H 0.000000
  1061. 43 H 0.000000
  1062. 44 H 0.000000
  1063. 45 H 0.000000
  1064. 46 H 0.000000
  1065. 47 H 0.000000
  1066. 48 H 0.000000
  1067. 49 H 0.000000
  1068. 50 H 0.000000
  1069. 51 H 0.000000
  1070. 52 H 0.000000
  1071. 53 H 0.000000
  1072. 54 H 0.000000
  1073. Sum of Mulliken charges= 0.00000
  1074. Electronic spatial extent (au): <R**2>= 9953.8230
  1075. Charge= 0.0000 electrons
  1076. Dipole moment (field-independent basis, Debye):
  1077. X= -4.2491 Y= -4.3877 Z= -4.2693 Tot= 7.4521
  1078. Quadrupole moment (field-independent basis, Debye-Ang):
  1079. XX= -207.4148 YY= -137.6544 ZZ= -161.6286
  1080. XY= 18.4258 XZ= 30.9434 YZ= -0.6712
  1081. Traceless Quadrupole moment (field-independent basis, Debye-Ang):
  1082. XX= -38.5155 YY= 31.2449 ZZ= 7.2707
  1083. XY= 18.4258 XZ= 30.9434 YZ= -0.6712
  1084. Octapole moment (field-independent basis, Debye-Ang**2):
  1085. XXX= -304.2534 YYY= -58.5636 ZZZ= -7.4221 XYY= -47.3828
  1086. XXY= -66.6615 XXZ= -13.3521 XZZ= -13.8021 YZZ= -8.8278
  1087. YYZ= 5.6957 XYZ= -4.3582
  1088. Hexadecapole moment (field-independent basis, Debye-Ang**3):
  1089. XXXX=-12664.2752 YYYY= -1858.9267 ZZZZ= -861.2420 XXXY= 618.4778
  1090. XXXZ= 917.1938 YYYX= 211.5126 YYYZ= -7.0914 ZZZX= -6.7726
  1091. ZZZY= -9.2706 XXYY= -1674.1425 XXZZ= -1933.1829 YYZZ= -474.6767
  1092. XXYZ= 25.3276 YYXZ= -3.7581 ZZXY= 17.9068
  1093. N-N= 2.628724080303D+03 E-N=-8.033872922163D+03 KE= 1.184849558310D+03
  1094. ***** Axes restored to original set *****
  1095. -------------------------------------------------------------------
  1096. Center Atomic Forces (Hartrees/Bohr)
  1097. Number Number X Y Z
  1098. -------------------------------------------------------------------
  1099. 1 6 -0.000449841 0.011874607 0.021474075
  1100. 2 6 -0.005793400 0.010881211 -0.013784250
  1101. 3 6 -0.000285700 0.000851725 0.012363680
  1102. 4 6 0.006060174 -0.007605277 -0.008187534
  1103. 5 6 -0.000087536 0.014653654 -0.009360068
  1104. 6 8 -0.010431165 -0.021464703 0.026993908
  1105. 7 6 -0.012654672 -0.000480518 -0.000000955
  1106. 8 6 0.020262375 0.003736691 -0.001359227
  1107. 9 6 -0.012305172 -0.011175593 -0.011296465
  1108. 10 6 -0.008375593 0.016725140 0.001592504
  1109. 11 6 -0.002704378 -0.020272619 0.008172240
  1110. 12 1 0.008497104 -0.010154976 0.002786656
  1111. 13 6 0.001831150 0.039023586 -0.003198675
  1112. 14 1 -0.002353905 -0.006305951 -0.002485418
  1113. 15 6 -0.000491812 -0.016437491 -0.008510537
  1114. 16 6 0.000510536 0.003282187 0.012338020
  1115. 17 6 0.007927996 -0.000759551 -0.008700900
  1116. 18 1 -0.005201963 -0.005638760 -0.001598709
  1117. 19 6 -0.006578737 -0.010952338 -0.009196354
  1118. 20 8 0.018757198 0.028485443 -0.003228923
  1119. 21 6 -0.013541531 0.015042876 -0.020164400
  1120. 22 8 0.017425161 0.005478663 0.010399158
  1121. 23 6 -0.005386138 -0.022849164 0.009756343
  1122. 24 6 0.005574288 -0.009614913 -0.007470682
  1123. 25 8 0.015496929 0.039756073 0.004517159
  1124. 26 6 0.005170597 0.007164090 0.010226087
  1125. 27 6 -0.004434156 -0.001748869 -0.009770805
  1126. 28 1 -0.005539459 -0.004951040 0.002358055
  1127. 29 8 0.000075088 -0.000572492 -0.009625486
  1128. 30 6 0.020920853 -0.000288216 -0.002110038
  1129. 31 1 -0.008286306 -0.009862078 -0.001098545
  1130. 32 1 -0.004990962 0.009327641 0.004085456
  1131. 33 1 0.007295938 0.004451115 0.011691743
  1132. 34 1 0.002948171 0.002666808 0.004749369
  1133. 35 1 -0.002630786 -0.001728775 -0.004013527
  1134. 36 1 -0.003537998 -0.006172443 -0.001175712
  1135. 37 1 -0.001042884 0.003504801 0.002307386
  1136. 38 1 -0.001586461 0.000189446 0.005660635
  1137. 39 1 -0.000326917 -0.004191060 0.006511225
  1138. 40 1 0.003173457 0.004476821 0.000987456
  1139. 41 1 0.001297033 0.002887874 0.005405097
  1140. 42 1 0.003927814 -0.002413642 -0.001225744
  1141. 43 1 0.002190437 -0.006094723 -0.000037995
  1142. 44 1 0.002454335 -0.005730466 0.001757594
  1143. 45 1 0.005027701 0.000745642 0.001114077
  1144. 46 1 0.001932506 -0.002897998 -0.003184552
  1145. 47 1 0.001167132 -0.001577678 -0.003152895
  1146. 48 1 -0.001373348 -0.010208386 0.001651227
  1147. 49 1 -0.005729611 -0.006433912 0.005174086
  1148. 50 1 -0.006261481 -0.010749965 0.003017589
  1149. 51 1 -0.007631514 0.007136516 -0.016985057
  1150. 52 1 -0.009000730 -0.001711661 -0.002967180
  1151. 53 1 -0.002173363 -0.004276413 -0.004265186
  1152. 54 1 -0.008736454 -0.007020939 -0.008935006
  1153. -------------------------------------------------------------------
  1154. Cartesian Forces: Max 0.039756073 RMS 0.009780020
  1155.  
  1156. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
  1157. Berny optimization.
  1158. Internal Forces: Max 0.056747881 RMS 0.010387615
  1159. Search for a local minimum.
  1160. Step number 1 out of a maximum of 324
  1161. All quantities printed in internal units (Hartrees-Bohrs-Radians)
  1162. Second derivative matrix not updated -- first step.
  1163. Eigenvalues --- 0.00301 0.00366 0.00529 0.00611 0.00651
  1164. Eigenvalues --- 0.00663 0.00669 0.00670 0.00670 0.00673
  1165. Eigenvalues --- 0.00675 0.00695 0.00791 0.00945 0.01239
  1166. Eigenvalues --- 0.01304 0.01314 0.01481 0.01669 0.01738
  1167. Eigenvalues --- 0.02086 0.02287 0.02411 0.02958 0.03375
  1168. Eigenvalues --- 0.03523 0.03741 0.03855 0.04054 0.04137
  1169. Eigenvalues --- 0.04341 0.04430 0.04548 0.04673 0.04724
  1170. Eigenvalues --- 0.04751 0.04792 0.04950 0.05014 0.05095
  1171. Eigenvalues --- 0.05116 0.05199 0.05365 0.05366 0.05540
  1172. Eigenvalues --- 0.05653 0.05798 0.05813 0.05844 0.06016
  1173. Eigenvalues --- 0.06100 0.06229 0.06453 0.06546 0.06644
  1174. Eigenvalues --- 0.06938 0.07132 0.07141 0.07371 0.07374
  1175. Eigenvalues --- 0.07461 0.07680 0.07686 0.07732 0.08119
  1176. Eigenvalues --- 0.08122 0.08539 0.08653 0.08711 0.09964
  1177. Eigenvalues --- 0.10887 0.11004 0.11362 0.11816 0.12107
  1178. Eigenvalues --- 0.12835 0.13540 0.13897 0.14430 0.15109
  1179. Eigenvalues --- 0.15629 0.15998 0.16000 0.16000 0.16000
  1180. Eigenvalues --- 0.16000 0.16000 0.16000 0.16092 0.17050
  1181. Eigenvalues --- 0.18150 0.18813 0.19491 0.21090 0.22000
  1182. Eigenvalues --- 0.22077 0.22115 0.22547 0.25000 0.25000
  1183. Eigenvalues --- 0.25000 0.25434 0.26405 0.26802 0.27237
  1184. Eigenvalues --- 0.27622 0.28170 0.28492 0.28759 0.28845
  1185. Eigenvalues --- 0.28998 0.29285 0.29404 0.29691 0.29781
  1186. Eigenvalues --- 0.29906 0.29964 0.31381 0.31576 0.31630
  1187. Eigenvalues --- 0.31664 0.34731 0.34741 0.34767 0.34769
  1188. Eigenvalues --- 0.34771 0.34772 0.34777 0.34781 0.34783
  1189. Eigenvalues --- 0.34799 0.34808 0.34811 0.34813 0.34817
  1190. Eigenvalues --- 0.34820 0.34832 0.34836 0.34844 0.34848
  1191. Eigenvalues --- 0.34865 0.34867 0.34877 0.34916 0.34934
  1192. Eigenvalues --- 0.35050 0.35988 0.35997 0.41088 0.41193
  1193. Eigenvalues --- 0.53951 0.54038 0.55910 0.98426 1.01130
  1194. Eigenvalues --- 1.012561000.000001000.000001000.000001000.00000
  1195. Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
  1196. Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
  1197. Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
  1198. Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
  1199. Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
  1200. Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
  1201. Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
  1202. Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
  1203. Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
  1204. Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
  1205. Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
  1206. Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
  1207. Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
  1208. Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
  1209. Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
  1210. Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
  1211. Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
  1212. Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
  1213. Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
  1214. Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
  1215. Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
  1216. Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
  1217. Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
  1218. Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
  1219. Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
  1220. Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
  1221. Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
  1222. Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
  1223. Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
  1224. Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
  1225. Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
  1226. Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
  1227. Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
  1228. Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
  1229. Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
  1230. Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
  1231. Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
  1232. Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
  1233. Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
  1234. Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
  1235. Eigenvalues --- 1000.000001000.000001000.000001000.00000
  1236. RFO step: Lambda=-1.34617249D-01.
  1237. Linear search not attempted -- first point.
  1238. Maximum step size ( 0.300) exceeded in Quadratic search.
  1239. -- Step size scaled by 0.402
  1240. Iteration 1 RMS(Cart)= 0.09256230 RMS(Int)= 0.00192133
  1241. Iteration 2 RMS(Cart)= 0.00387617 RMS(Int)= 0.00014499
  1242. Iteration 3 RMS(Cart)= 0.00001107 RMS(Int)= 0.00014491
  1243. Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014491
  1244. Variable Old X -DE/DX Delta X Delta X Delta X New X
  1245. (Linear) (Quad) (Total)
  1246. R1 2.89168 0.02517 0.00000 0.02358 0.02358 2.91526
  1247. R2 2.05922 -0.00330 0.00000 -0.00275 -0.00275 2.05648
  1248. R3 2.05980 -0.01062 0.00000 -0.00884 -0.00884 2.05096
  1249. R4 2.06097 0.00531 0.00000 0.00442 0.00442 2.06539
  1250. R5 2.86911 0.01389 0.00000 0.01380 0.01389 2.88300
  1251. R6 2.83028 0.00676 0.00000 0.00718 0.00719 2.83748
  1252. R7 2.89759 0.05675 0.00000 0.05464 0.05465 2.95224
  1253. R8 2.88753 0.00698 0.00000 0.00572 0.00574 2.89328
  1254. R9 2.05982 0.00298 0.00000 0.00248 0.00248 2.06230
  1255. R10 2.05942 0.00657 0.00000 0.00547 0.00547 2.06489
  1256. R11 2.86465 -0.00063 0.00000 -0.00214 -0.00224 2.86241
  1257. R12 2.06047 0.00390 0.00000 0.00325 0.00325 2.06372
  1258. R13 2.05973 0.00228 0.00000 0.00190 0.00190 2.06162
  1259. R14 2.29276 0.03598 0.00000 0.01292 0.01292 2.30567
  1260. R15 2.77204 0.00749 0.00000 0.00506 0.00496 2.77699
  1261. R16 2.52425 0.02456 0.00000 0.01418 0.01417 2.53841
  1262. R17 2.04086 0.00522 0.00000 0.00424 0.00424 2.04510
  1263. R18 2.86785 -0.00438 0.00000 -0.00392 -0.00416 2.86369
  1264. R19 2.89084 0.00035 0.00000 -0.00083 -0.00083 2.89001
  1265. R20 2.05969 0.00500 0.00000 0.00416 0.00416 2.06385
  1266. R21 2.06028 0.00335 0.00000 0.00279 0.00279 2.06307
  1267. R22 2.89403 -0.00255 0.00000 -0.00172 -0.00167 2.89235
  1268. R23 2.06055 0.00353 0.00000 0.00294 0.00294 2.06348
  1269. R24 2.06032 0.00575 0.00000 0.00479 0.00479 2.06511
  1270. R25 2.05929 -0.00952 0.00000 -0.00792 -0.00792 2.05137
  1271. R26 2.86770 0.01724 0.00000 0.01592 0.01602 2.88372
  1272. R27 2.92986 0.01407 0.00000 0.01226 0.01259 2.94245
  1273. R28 2.06052 0.00661 0.00000 0.00550 0.00550 2.06602
  1274. R29 2.89632 0.00906 0.00000 0.00684 0.00696 2.90329
  1275. R30 2.93339 0.00906 0.00000 0.00856 0.00889 2.94228
  1276. R31 2.93491 -0.00077 0.00000 0.00017 0.00010 2.93500
  1277. R32 2.05892 -0.00447 0.00000 -0.00372 -0.00372 2.05520
  1278. R33 2.06115 0.00337 0.00000 0.00281 0.00281 2.06396
  1279. R34 2.92835 0.00071 0.00000 0.00233 0.00212 2.93047
  1280. R35 2.05875 0.00042 0.00000 0.00035 0.00035 2.05910
  1281. R36 2.05987 0.00266 0.00000 0.00221 0.00221 2.06208
  1282. R37 2.05783 0.00727 0.00000 0.00603 0.00603 2.06386
  1283. R38 2.84927 0.01573 0.00000 0.01402 0.01402 2.86329
  1284. R39 2.89187 0.01658 0.00000 0.01545 0.01539 2.90726
  1285. R40 2.28189 0.03379 0.00000 0.01184 0.01184 2.29374
  1286. R41 2.84763 0.00744 0.00000 0.00662 0.00662 2.85424
  1287. R42 2.69964 -0.01172 0.00000 -0.00861 -0.00861 2.69103
  1288. R43 2.05894 0.00747 0.00000 0.00621 0.00621 2.06515
  1289. R44 2.06048 0.00747 0.00000 0.00622 0.00622 2.06670
  1290. R45 1.82776 0.00206 0.00000 0.00123 0.00123 1.82899
  1291. R46 2.84826 0.03364 0.00000 0.02997 0.02997 2.87822
  1292. R47 2.86673 0.01412 0.00000 0.01406 0.01398 2.88071
  1293. R48 2.28140 0.03079 0.00000 0.01078 0.01078 2.29218
  1294. R49 2.04100 0.01561 0.00000 0.01268 0.01268 2.05368
  1295. R50 2.90467 0.00922 0.00000 0.00867 0.00857 2.91324
  1296. R51 2.05949 0.00676 0.00000 0.00562 0.00562 2.06512
  1297. R52 2.06002 0.00449 0.00000 0.00374 0.00374 2.06376
  1298. R53 2.05811 0.00726 0.00000 0.00602 0.00602 2.06413
  1299. R54 2.70101 -0.00777 0.00000 -0.00572 -0.00572 2.69529
  1300. R55 2.88727 0.03554 0.00000 0.03255 0.03245 2.91972
  1301. R56 1.82697 0.00861 0.00000 0.00513 0.00513 1.83209
  1302. R57 2.06039 0.00958 0.00000 0.00798 0.00798 2.06837
  1303. A1 1.91152 0.01477 0.00000 0.02090 0.02079 1.93231
  1304. A2 1.91014 0.00950 0.00000 0.01358 0.01346 1.92360
  1305. A3 1.90995 -0.00484 0.00000 -0.00799 -0.00795 1.90200
  1306. A4 1.91183 -0.00731 0.00000 -0.00717 -0.00743 1.90440
  1307. A5 1.91090 -0.00716 0.00000 -0.01103 -0.01097 1.89992
  1308. A6 1.90946 -0.00498 0.00000 -0.00832 -0.00828 1.90119
  1309. A7 1.88595 -0.00334 0.00000 -0.00337 -0.00386 1.88209
  1310. A8 1.88496 -0.01659 0.00000 -0.02889 -0.02884 1.85612
  1311. A9 1.88297 0.03450 0.00000 0.06121 0.06135 1.94432
  1312. A10 1.99081 0.00164 0.00000 -0.00482 -0.00511 1.98570
  1313. A11 1.89662 -0.00808 0.00000 -0.01006 -0.01043 1.88620
  1314. A12 1.91945 -0.00571 0.00000 -0.00948 -0.00930 1.91015
  1315. A13 1.94771 0.00056 0.00000 0.00354 0.00365 1.95136
  1316. A14 1.90245 -0.00006 0.00000 -0.00049 -0.00054 1.90191
  1317. A15 1.90327 0.00149 0.00000 0.00207 0.00206 1.90533
  1318. A16 1.90368 0.00032 0.00000 -0.00063 -0.00070 1.90298
  1319. A17 1.90312 -0.00087 0.00000 -0.00150 -0.00151 1.90162
  1320. A18 1.90316 -0.00150 0.00000 -0.00315 -0.00313 1.90003
  1321. A19 1.87532 0.00771 0.00000 0.00812 0.00815 1.88348
  1322. A20 1.91805 -0.00245 0.00000 -0.00262 -0.00264 1.91541
  1323. A21 1.91788 0.00286 0.00000 0.00691 0.00694 1.92482
  1324. A22 1.91648 -0.00228 0.00000 -0.00295 -0.00295 1.91353
  1325. A23 1.91790 -0.00520 0.00000 -0.00667 -0.00675 1.91114
  1326. A24 1.91779 -0.00051 0.00000 -0.00260 -0.00261 1.91518
  1327. A25 2.12433 0.00421 0.00000 0.00542 0.00545 2.12978
  1328. A26 2.03437 -0.00715 0.00000 -0.00951 -0.00957 2.02480
  1329. A27 2.12448 0.00294 0.00000 0.00409 0.00412 2.12861
  1330. A28 2.09607 0.00995 0.00000 0.01241 0.01240 2.10847
  1331. A29 2.09458 -0.01067 0.00000 -0.01396 -0.01396 2.08062
  1332. A30 2.09244 0.00070 0.00000 0.00151 0.00151 2.09395
  1333. A31 2.15284 -0.01010 0.00000 -0.00561 -0.00539 2.14745
  1334. A32 2.07367 0.00040 0.00000 -0.00285 -0.00302 2.07066
  1335. A33 2.05568 0.00972 0.00000 0.00850 0.00845 2.06413
  1336. A34 1.89866 -0.00080 0.00000 -0.00196 -0.00202 1.89664
  1337. A35 1.91314 0.00173 0.00000 0.00512 0.00509 1.91823
  1338. A36 1.91254 -0.00164 0.00000 -0.00442 -0.00439 1.90815
  1339. A37 1.91269 0.00443 0.00000 0.00802 0.00801 1.92070
  1340. A38 1.91246 -0.00143 0.00000 -0.00237 -0.00236 1.91010
  1341. A39 1.91426 -0.00227 0.00000 -0.00436 -0.00435 1.90991
  1342. A40 1.90617 0.01721 0.00000 0.02109 0.02106 1.92723
  1343. A41 1.91267 0.00007 0.00000 0.00527 0.00510 1.91777
  1344. A42 1.91188 -0.00913 0.00000 -0.01458 -0.01441 1.89746
  1345. A43 1.91097 -0.00562 0.00000 -0.00556 -0.00566 1.90531
  1346. A44 1.91121 -0.00355 0.00000 -0.00392 -0.00387 1.90734
  1347. A45 1.91089 0.00104 0.00000 -0.00227 -0.00230 1.90860
  1348. A46 1.91955 -0.00046 0.00000 -0.00056 -0.00060 1.91895
  1349. A47 1.91535 -0.00599 0.00000 -0.01169 -0.01186 1.90349
  1350. A48 1.92462 -0.00227 0.00000 -0.00347 -0.00343 1.92119
  1351. A49 1.92052 0.00368 0.00000 0.00791 0.00787 1.92839
  1352. A50 1.88092 0.00197 0.00000 0.00326 0.00327 1.88419
  1353. A51 1.90255 0.00328 0.00000 0.00496 0.00505 1.90761
  1354. A52 1.92559 -0.01456 0.00000 -0.02588 -0.02560 1.89999
  1355. A53 2.02079 0.00925 0.00000 0.01937 0.01879 2.03958
  1356. A54 1.87114 0.01727 0.00000 0.03015 0.03007 1.90121
  1357. A55 1.92653 0.00029 0.00000 -0.00541 -0.00537 1.92116
  1358. A56 1.92731 -0.00700 0.00000 -0.01721 -0.01704 1.91027
  1359. A57 1.78611 -0.00435 0.00000 0.00085 0.00030 1.78641
  1360. A58 1.79724 0.00578 0.00000 0.00411 0.00437 1.80161
  1361. A59 1.93268 -0.00356 0.00000 -0.00360 -0.00365 1.92904
  1362. A60 1.93122 0.00215 0.00000 0.00538 0.00527 1.93649
  1363. A61 1.93235 0.00285 0.00000 0.00710 0.00707 1.93942
  1364. A62 1.93278 -0.00555 0.00000 -0.00792 -0.00805 1.92473
  1365. A63 1.93363 -0.00127 0.00000 -0.00444 -0.00439 1.92924
  1366. A64 1.85609 0.00415 0.00000 0.00601 0.00590 1.86199
  1367. A65 1.92116 0.00406 0.00000 0.00882 0.00877 1.92993
  1368. A66 1.92123 -0.00396 0.00000 -0.00696 -0.00693 1.91430
  1369. A67 1.92136 0.00121 0.00000 0.00455 0.00444 1.92580
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  1372. A70 1.92462 -0.00499 0.00000 -0.00789 -0.00778 1.91685
  1373. A71 1.92382 0.01211 0.00000 0.01753 0.01745 1.94126
  1374. A72 1.84564 -0.00388 0.00000 -0.00384 -0.00392 1.84172
  1375. A73 1.92423 -0.00388 0.00000 -0.00636 -0.00634 1.91788
  1376. A74 1.91152 0.00214 0.00000 0.00012 0.00010 1.91162
  1377. A75 1.93264 -0.00150 0.00000 0.00050 0.00050 1.93314
  1378. A76 2.09412 0.01497 0.00000 0.01563 0.01563 2.10975
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  1380. A78 2.09525 0.00392 0.00000 0.00409 0.00409 2.09934
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  1384. A82 1.91096 0.00706 0.00000 0.01053 0.01051 1.92147
  1385. A83 1.91044 0.00572 0.00000 0.00866 0.00865 1.91909
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  1388. A86 1.79888 0.00239 0.00000 0.00077 0.00099 1.79987
  1389. A87 1.90092 0.02348 0.00000 0.04311 0.04324 1.94416
  1390. A88 1.88886 -0.01715 0.00000 -0.02490 -0.02493 1.86392
  1391. A89 1.91676 -0.01834 0.00000 -0.02872 -0.02875 1.88801
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  1393. A91 1.91925 0.00441 0.00000 0.00829 0.00833 1.92758
  1394. A92 2.09441 0.04591 0.00000 0.05200 0.05180 2.14621
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  1537. D122 2.55447 -0.00164 0.00000 -0.00455 -0.00459 2.54988
  1538. D123 2.48226 -0.00286 0.00000 -0.00895 -0.00890 2.47337
  1539. D124 -1.72008 0.00319 0.00000 0.00475 0.00479 -1.71529
  1540. D125 0.40256 0.00187 0.00000 0.00171 0.00172 0.40428
  1541. D126 -2.01637 0.00760 0.00000 0.01721 0.01716 -1.99920
  1542. D127 2.13822 0.00774 0.00000 0.01879 0.01878 2.15700
  1543. D128 0.04858 0.00532 0.00000 0.01107 0.01108 0.05967
  1544. D129 2.18610 -0.00032 0.00000 0.00072 0.00069 2.18679
  1545. D130 0.05750 -0.00018 0.00000 0.00230 0.00230 0.05981
  1546. D131 -2.03213 -0.00260 0.00000 -0.00542 -0.00539 -2.03752
  1547. D132 0.06390 0.00302 0.00000 0.00769 0.00766 0.07156
  1548. D133 -2.06470 0.00316 0.00000 0.00927 0.00928 -2.05542
  1549. D134 2.12885 0.00074 0.00000 0.00155 0.00158 2.13043
  1550. D135 -0.42354 -0.00236 0.00000 -0.00724 -0.00723 -0.43077
  1551. D136 2.71765 -0.00107 0.00000 -0.00358 -0.00356 2.71409
  1552. D137 -2.55238 -0.00156 0.00000 -0.00476 -0.00478 -2.55716
  1553. D138 0.58882 -0.00027 0.00000 -0.00110 -0.00111 0.58771
  1554. D139 1.61259 -0.00066 0.00000 -0.00099 -0.00101 1.61158
  1555. D140 -1.52940 0.00063 0.00000 0.00267 0.00266 -1.52674
  1556. D141 -0.49012 -0.00251 0.00000 -0.00361 -0.00375 -0.49388
  1557. D142 1.53339 0.01772 0.00000 0.03383 0.03367 1.56706
  1558. D143 -2.55468 0.01336 0.00000 0.02407 0.02392 -2.53076
  1559. D144 1.58354 -0.00947 0.00000 -0.01500 -0.01504 1.56850
  1560. D145 -2.67613 0.01076 0.00000 0.02244 0.02238 -2.65375
  1561. D146 -0.48101 0.00640 0.00000 0.01268 0.01263 -0.46838
  1562. D147 -2.57395 -0.01389 0.00000 -0.02256 -0.02259 -2.59654
  1563. D148 -0.55043 0.00634 0.00000 0.01487 0.01483 -0.53560
  1564. D149 1.64468 0.00197 0.00000 0.00511 0.00508 1.64977
  1565. D150 3.14139 -0.00099 0.00000 -0.00259 -0.00259 3.13880
  1566. D151 -1.04705 0.00203 0.00000 0.00312 0.00312 -1.04393
  1567. D152 1.04787 -0.00365 0.00000 -0.00794 -0.00793 1.03994
  1568. D153 -0.00060 0.00030 0.00000 0.00107 0.00106 0.00046
  1569. D154 2.09415 0.00332 0.00000 0.00678 0.00677 2.10092
  1570. D155 -2.09412 -0.00236 0.00000 -0.00428 -0.00428 -2.09840
  1571. D156 -3.14097 -0.00075 0.00000 -0.00136 -0.00137 3.14085
  1572. D157 1.04723 0.00182 0.00000 0.00203 0.00208 1.04931
  1573. D158 -1.04751 -0.00158 0.00000 -0.00206 -0.00210 -1.04961
  1574. D159 0.39287 0.00944 0.00000 0.02022 0.01980 0.41267
  1575. D160 -2.74877 -0.00360 0.00000 -0.01684 -0.01726 -2.76603
  1576. D161 -1.56512 0.00368 0.00000 0.01135 0.01147 -1.55366
  1577. D162 1.57642 -0.00936 0.00000 -0.02571 -0.02559 1.55083
  1578. D163 2.45999 0.00525 0.00000 0.02064 0.02094 2.48093
  1579. D164 -0.68165 -0.00779 0.00000 -0.01642 -0.01612 -0.69777
  1580. D165 1.12334 0.00102 0.00000 -0.00258 -0.00257 1.12077
  1581. D166 -3.07608 0.00738 0.00000 0.01280 0.01278 -3.06330
  1582. D167 -0.96006 0.00371 0.00000 0.00474 0.00465 -0.95541
  1583. D168 3.13812 -0.00390 0.00000 -0.01629 -0.01606 3.12206
  1584. D169 -1.06130 0.00247 0.00000 -0.00091 -0.00071 -1.06201
  1585. D170 1.05472 -0.00120 0.00000 -0.00897 -0.00884 1.04588
  1586. D171 -0.95120 -0.01970 0.00000 -0.04467 -0.04463 -0.99583
  1587. D172 1.13257 -0.01334 0.00000 -0.02929 -0.02928 1.10329
  1588. D173 -3.03460 -0.01700 0.00000 -0.03735 -0.03741 -3.07201
  1589. D174 -3.10702 0.00130 0.00000 0.00612 0.00608 -3.10094
  1590. D175 1.10108 0.01281 0.00000 0.02343 0.02337 1.12445
  1591. D176 -0.94113 -0.01201 0.00000 -0.01806 -0.01817 -0.95930
  1592. D177 1.09185 -0.00495 0.00000 -0.00995 -0.00996 1.08188
  1593. D178 -0.98324 0.00656 0.00000 0.00736 0.00733 -0.97591
  1594. D179 -3.02545 -0.01826 0.00000 -0.03414 -0.03421 -3.05966
  1595. D180 -1.02407 0.00189 0.00000 0.00430 0.00428 -1.01979
  1596. D181 -3.09915 0.01340 0.00000 0.02161 0.02158 -3.07757
  1597. D182 1.14182 -0.01142 0.00000 -0.01989 -0.01997 1.12186
  1598. D183 1.04587 -0.00074 0.00000 -0.00408 -0.00412 1.04175
  1599. D184 -1.02936 0.00414 0.00000 0.00891 0.00893 -1.02043
  1600. D185 -3.10026 -0.00119 0.00000 0.00118 0.00120 -3.09907
  1601. D186 3.02970 0.00927 0.00000 0.03261 0.03289 3.06259
  1602. D187 0.84184 -0.00405 0.00000 -0.00679 -0.00693 0.83492
  1603. D188 -1.15196 0.00070 0.00000 0.00911 0.00888 -1.14308
  1604. D189 -1.10309 0.00377 0.00000 0.01553 0.01591 -1.08718
  1605. D190 2.99224 -0.00954 0.00000 -0.02387 -0.02391 2.96833
  1606. D191 0.99844 -0.00479 0.00000 -0.00797 -0.00810 0.99034
  1607. D192 0.94835 0.01275 0.00000 0.02901 0.02928 0.97763
  1608. D193 -1.23951 -0.00057 0.00000 -0.01038 -0.01053 -1.25004
  1609. D194 3.04987 0.00418 0.00000 0.00552 0.00527 3.05515
  1610. Item Value Threshold Converged?
  1611. Maximum Force 0.056748 0.000450 NO
  1612. RMS Force 0.010388 0.000300 NO
  1613. Maximum Displacement 0.525507 0.001800 NO
  1614. RMS Displacement 0.094126 0.001200 NO
  1615. Predicted change in Energy=-4.926193D-02
  1616. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
  1617.  
  1618. Input orientation:
  1619. ---------------------------------------------------------------------
  1620. Center Atomic Atomic Coordinates (Angstroms)
  1621. Number Number Type X Y Z
  1622. ---------------------------------------------------------------------
  1623. 1 6 0 0.643336 2.009250 0.274298
  1624. 2 6 0 0.621747 0.467468 0.225972
  1625. 3 6 0 -0.812593 0.012140 0.476678
  1626. 4 6 0 -1.184349 0.094275 1.959643
  1627. 5 6 0 -0.206860 -0.766083 2.733391
  1628. 6 8 0 -0.577885 -1.584861 3.558382
  1629. 7 6 0 1.215696 -0.558232 2.429040
  1630. 8 6 0 1.596484 -0.001705 1.267294
  1631. 9 6 0 3.076853 0.215144 1.026624
  1632. 10 6 0 3.436592 -0.346848 -0.349454
  1633. 11 6 0 2.556879 0.284874 -1.430967
  1634. 12 1 0 2.656795 1.365496 -1.405162
  1635. 13 6 0 2.975979 -0.257886 -2.794214
  1636. 14 1 0 2.814658 -1.339110 -2.808966
  1637. 15 6 0 4.402128 0.068949 -3.262889
  1638. 16 6 0 4.323872 -0.126059 -4.801747
  1639. 17 6 0 2.833358 0.039719 -5.196303
  1640. 18 1 0 2.443301 -0.906910 -5.576477
  1641. 19 6 0 2.659412 1.124915 -6.239324
  1642. 20 8 0 3.471010 2.020979 -6.347357
  1643. 21 6 0 1.451896 1.077640 -7.145403
  1644. 22 8 0 1.495440 2.189213 -8.034432
  1645. 23 6 0 2.101904 0.411796 -3.895002
  1646. 24 6 0 2.108925 1.929159 -3.763244
  1647. 25 8 0 3.000749 2.539798 -3.212730
  1648. 26 6 0 0.687521 -0.130843 -3.725060
  1649. 27 6 0 0.146030 0.327754 -2.356458
  1650. 28 1 0 -0.851702 -0.091671 -2.209089
  1651. 29 8 0 0.044518 1.750271 -2.377088
  1652. 30 6 0 1.061340 -0.065162 -1.175356
  1653. 31 1 0 1.060008 -1.158004 -1.114571
  1654. 32 1 0 1.546978 2.396352 -0.192447
  1655. 33 1 0 -0.223098 2.412731 -0.239914
  1656. 34 1 0 0.618556 2.332503 1.318066
  1657. 35 1 0 -1.491383 0.646346 -0.096044
  1658. 36 1 0 -0.925190 -1.021025 0.139238
  1659. 37 1 0 -1.112638 1.129076 2.301208
  1660. 38 1 0 -2.198556 -0.275888 2.116377
  1661. 39 1 0 1.961133 -0.874987 3.146809
  1662. 40 1 0 3.307912 1.281782 1.067499
  1663. 41 1 0 3.648483 -0.309953 1.794338
  1664. 42 1 0 4.484893 -0.138567 -0.573140
  1665. 43 1 0 3.276199 -1.427776 -0.339653
  1666. 44 1 0 4.660787 1.094715 -3.010509
  1667. 45 1 0 5.124590 -0.626112 -2.829489
  1668. 46 1 0 4.935920 0.616134 -5.313446
  1669. 47 1 0 4.660765 -1.130676 -5.062485
  1670. 48 1 0 1.462602 0.143176 -7.711922
  1671. 49 1 0 0.541986 1.119228 -6.540093
  1672. 50 1 0 0.739858 2.203825 -8.639109
  1673. 51 1 0 1.292406 2.486967 -4.214022
  1674. 52 1 0 0.044359 0.245883 -4.524222
  1675. 53 1 0 0.710429 -1.222380 -3.751447
  1676. 54 1 0 -0.549037 2.068181 -3.074626
  1677. ---------------------------------------------------------------------
  1678. Stoichiometry C21H28O5
  1679. Framework group C1[X(C21H28O5)]
  1680. Deg. of freedom 156
  1681. Full point group C1 NOp 1
  1682. Largest Abelian subgroup C1 NOp 1
  1683. Largest concise Abelian subgroup C1 NOp 1
  1684. Standard orientation:
  1685. ---------------------------------------------------------------------
  1686. Center Atomic Atomic Coordinates (Angstroms)
  1687. Number Number Type X Y Z
  1688. ---------------------------------------------------------------------
  1689. 1 6 0 2.225411 -0.781402 1.782452
  1690. 2 6 0 2.462162 -0.446443 0.295292
  1691. 3 6 0 3.160833 -1.640822 -0.347224
  1692. 4 6 0 4.649560 -1.687097 0.007298
  1693. 5 6 0 5.278652 -0.388212 -0.452624
  1694. 6 8 0 6.305498 -0.364156 -1.111165
  1695. 7 6 0 4.576703 0.842001 -0.061040
  1696. 8 6 0 3.275278 0.815626 0.270581
  1697. 9 6 0 2.616760 2.112374 0.696302
  1698. 10 6 0 1.318650 2.284611 -0.093686
  1699. 11 6 0 0.413134 1.065074 0.094487
  1700. 12 1 0 0.217130 0.908773 1.150682
  1701. 13 6 0 -0.891973 1.291735 -0.663139
  1702. 14 1 0 -0.669147 1.392489 -1.728730
  1703. 15 6 0 -1.771938 2.461088 -0.195536
  1704. 16 6 0 -3.174335 2.096028 -0.754329
  1705. 17 6 0 -3.183731 0.559622 -0.964467
  1706. 18 1 0 -3.270821 0.331865 -2.029044
  1707. 19 6 0 -4.320864 -0.091206 -0.203447
  1708. 20 8 0 -4.798776 0.440482 0.777471
  1709. 21 6 0 -4.851536 -1.421335 -0.683503
  1710. 22 8 0 -5.905018 -1.838846 0.178891
  1711. 23 6 0 -1.824059 0.064299 -0.442165
  1712. 24 6 0 -1.973519 -0.260364 1.038395
  1713. 25 8 0 -1.797410 0.559342 1.914959
  1714. 26 6 0 -1.191516 -1.108170 -1.183126
  1715. 27 6 0 0.166147 -1.429505 -0.527313
  1716. 28 1 0 0.644980 -2.241864 -1.078580
  1717. 29 8 0 -0.081968 -1.867766 0.807098
  1718. 30 6 0 1.113733 -0.211140 -0.457723
  1719. 31 1 0 1.367904 0.060337 -1.487139
  1720. 32 1 0 1.474650 -0.120416 2.211081
  1721. 33 1 0 1.894897 -1.809851 1.887207
  1722. 34 1 0 3.162923 -0.652810 2.329348
  1723. 35 1 0 2.683822 -2.559283 -0.000996
  1724. 36 1 0 3.056388 -1.576093 -1.432984
  1725. 37 1 0 4.768433 -1.790004 1.087993
  1726. 38 1 0 5.132779 -2.524688 -0.497817
  1727. 39 1 0 5.116523 1.779971 -0.058084
  1728. 40 1 0 2.402861 2.086805 1.766989
  1729. 41 1 0 3.287283 2.946261 0.479729
  1730. 42 1 0 0.792041 3.178220 0.247631
  1731. 43 1 0 1.564441 2.391554 -1.153109
  1732. 44 1 0 -1.785392 2.517699 0.890471
  1733. 45 1 0 -1.427563 3.404787 -0.624178
  1734. 46 1 0 -3.954325 2.386916 -0.051273
  1735. 47 1 0 -3.330114 2.596175 -1.711576
  1736. 48 1 0 -5.223375 -1.313555 -1.705463
  1737. 49 1 0 -4.044795 -2.159643 -0.671789
  1738. 50 1 0 -6.280746 -2.689908 -0.088080
  1739. 51 1 0 -2.284838 -1.264304 1.314506
  1740. 52 1 0 -1.846276 -1.981425 -1.128791
  1741. 53 1 0 -1.026588 -0.833169 -2.227084
  1742. 54 1 0 -0.642997 -2.657840 0.838135
  1743. ---------------------------------------------------------------------
  1744. Rotational constants (GHZ): 0.5343139 0.1149860 0.1051261
  1745. Standard basis: 6-31G(d) (6D, 7F)
  1746. There are 446 symmetry adapted basis functions of A symmetry.
  1747. Integral buffers will be 262144 words long.
  1748. Raffenetti 1 integral format.
  1749. Two-electron integral symmetry is turned on.
  1750. 446 basis functions, 840 primitive gaussians, 446 cartesian basis functions
  1751. 97 alpha electrons 97 beta electrons
  1752. nuclear repulsion energy 2599.6299229991 Hartrees.
  1753. NAtoms= 54 NActive= 54 NUniq= 54 SFac= 1.00D+00 NAtFMM= 60 Big=F
  1754. One-electron integrals computed using PRISM.
  1755. NBasis= 446 RedAO= T NBF= 446
  1756. NBsUse= 446 1.00D-06 NBFU= 446
  1757. Initial guess read from the read-write file:
  1758. Initial guess orbital symmetries:
  1759. Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
  1760. (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
  1761. (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
  1762. (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
  1763. (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
  1764. (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
  1765. (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
  1766. (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
  1767. (A)
  1768. Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
  1769. (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
  1770. (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
  1771. (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
  1772. (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
  1773. (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
  1774. (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
  1775. (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
  1776. (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
  1777. (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
  1778. (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
  1779. (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
  1780. (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
  1781. (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
  1782. (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
  1783. (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
  1784. (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
  1785. (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
  1786. (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
  1787. (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
  1788. (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
  1789. (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
  1790. (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
  1791. (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
  1792. (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
  1793. (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
  1794. (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
  1795. (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
  1796. (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
  1797. (A)
  1798. Harris functional with IExCor= 205 diagonalized for initial guess.
  1799. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06
  1800. HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1
  1801. ScaDFX= 1.000000 1.000000 1.000000 1.000000
  1802. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
  1803. Requested convergence on MAX density matrix=1.00D-06.
  1804. Requested convergence on energy=1.00D-06.
  1805. No special actions if energy rises.
  1806. Integral accuracy reduced to 1.0D-05 until final iterations.
  1807. Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
  1808. SCF Done: E(RHF) = -1185.77556517 A.U. after 15 cycles
  1809. Convg = 0.3214D-08 -V/T = 2.0013
  1810. S**2 = 0.0000
  1811. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06
  1812. HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1
  1813. ScaDFX= 1.000000 1.000000 1.000000 1.000000
  1814. Range of M.O.s used for correlation: 27 446
  1815. NBasis= 446 NAE= 97 NBE= 97 NFC= 26 NFV= 0
  1816. NROrb= 420 NOA= 71 NOB= 71 NVA= 349 NVB= 349
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