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crystalzjy铜虫 (小有名气)
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[求助]
频率分析算了20天了
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# freq ub3lyp/gen pseudo=read ----------------------------- 1/10=4,30=1,38=1/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,25=1,30=1,71=2,74=-5,116=2/1,2,3; 4//1; 5/5=2,38=5,98=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; 1/10=4,30=1/3; 99//99; ---------- [No Title] ---------- Charge = -1 Multiplicity = 3 Symbolic Z-Matrix: Y -0.00631 -0.0847 0.00779 N 0.62721 1.61196 -1.61786 N 2.39667 0.16684 -0.1717 N 1.18262 -1.65215 1.41091 N -0.87839 1.48679 1.62722 N -2.43451 -0.10172 0.07769 N -0.94307 -1.76376 -1.44938 C 1.88695 2.09008 -1.51348 C 2.85737 1.32973 -0.72209 C 4.14461 1.87653 -0.50254 C 4.5463 3.06859 -1.07879 C 3.65491 3.7598 -1.91581 C 2.36993 3.29262 -2.12022 C 2.49869 -1.83836 1.1415 C 3.1731 -0.86986 0.28041 C 4.50379 -1.12154 -0.12553 C 5.21694 -2.22046 0.32635 C 4.60672 -3.11088 1.22085 C 3.2915 -2.928 1.61399 C -0.29909 2.33267 -2.50539 C -0.95057 3.54862 -1.82069 C -1.38017 1.39607 -3.05527 C 0.54125 -2.59902 2.33028 C 0.94457 -2.35893 3.79947 C -0.98227 -2.52758 2.20426 C -2.19088 1.80441 1.51843 C -3.04209 0.97965 0.66114 C -4.37057 1.39796 0.41034 C -4.92764 2.50222 1.03273 C -4.15524 3.23037 1.95013 C -2.83181 2.89891 2.17834 C -2.25793 -2.05055 -1.31331 C -3.07533 -1.18332 -0.46315 C -4.4065 -1.57142 -0.17471 C -4.99455 -2.68121 -0.75611 C -4.25505 -3.4496 -1.66895 C -2.93056 -3.15061 -1.93098 C -0.0555 2.32422 2.51414 C 1.18846 1.57125 2.99363 C 0.35999 3.65232 1.85314 C -0.14119 -2.63692 -2.31723 C 1.10319 -1.90696 -2.83381 C 0.269 -3.94224 -1.60874 H 4.81189 1.36585 0.17986 H 5.53078 3.47403 -0.86491 H 3.96116 4.69282 -2.3825 H 1.70263 3.88736 -2.72932 H 4.95633 -0.46303 -0.85555 H 6.2293 -2.39558 -0.02553 H 5.15871 -3.96963 1.59519 H 2.85214 -3.65764 2.28092 H 0.25989 2.69596 -3.37929 H -1.60423 3.23 -1.00503 H -1.55857 4.11564 -2.53534 H -0.20187 4.22385 -1.40151 H -0.9392 0.54897 -3.58397 H -2.0233 1.93809 -3.75709 H -2.01916 0.999 -2.2638 H 0.83045 -3.62874 2.06481 H 2.0267 -2.28511 3.92146 H 0.58447 -3.17427 4.4381 H 0.50344 -1.42892 4.16819 H -1.35453 -1.52324 2.43152 H -1.45754 -3.2166 2.90978 H -1.31754 -2.80033 1.20248 H -4.94958 0.86384 -0.33152 H -5.94205 2.80888 0.79561 H -4.5844 4.08732 2.46364 H -2.26165 3.52058 2.85489 H -4.96158 -1.00766 0.56311 H -6.01017 -2.96119 -0.49238 H -4.71179 -4.3103 -2.15144 H -2.38433 -3.80027 -2.60161 H -0.63316 2.56061 3.41979 H 0.91805 0.648 3.50626 H 1.75855 2.19524 3.69035 H 1.8565 1.31011 2.16912 H 1.03057 3.4675 1.01015 H 0.88884 4.293 2.56865 H -0.50245 4.20528 1.47598 H -0.73073 -2.90099 -3.20736 H 0.83639 -0.98035 -3.3453 H 1.64726 -2.54308 -3.53991 H 1.79814 -1.65555 -2.02873 H 0.93243 -3.72369 -0.76784 H 0.80275 -4.60991 -2.29515 H -0.59929 -4.47971 -1.22072 。。。。。。。 There are 264 degrees of freedom in the 1st order CPHF. IDoFFX=5. 264 vectors produced by pass 0 Test12= 2.86D-13 1.00D-09 XBig12= 5.41D+03 4.76D+01. AX will form 27 AO Fock derivatives at one time. 264 vectors produced by pass 1 Test12= 2.86D-13 1.00D-09 XBig12= 7.64D+02 3.05D+00. 264 vectors produced by pass 2 Test12= 2.86D-13 1.00D-09 XBig12= 1.65D+01 3.80D-01. 264 vectors produced by pass 3 Test12= 2.86D-13 1.00D-09 XBig12= 1.42D-01 2.98D-02. 263 vectors produced by pass 4 Test12= 2.86D-13 1.00D-09 XBig12= 9.10D-04 2.21D-03. 263 vectors produced by pass 5 Test12= 2.86D-13 1.00D-09 XBig12= 8.29D-06 1.41D-04. 263 vectors produced by pass 6 Test12= 2.86D-13 1.00D-09 XBig12= 6.51D-08 1.46D-05. 263 vectors produced by pass 7 Test12= 2.86D-13 1.00D-09 XBig12= 6.55D-10 9.94D-07. 263 vectors produced by pass 8 Test12= 2.86D-13 1.00D-09 XBig12= 6.06D-11 2.49D-07. 261 vectors produced by pass 9 Test12= 2.86D-13 1.00D-09 XBig12= 4.58D-12 5.24D-08. 261 vectors produced by pass 10 Test12= 2.86D-13 1.00D-09 XBig12= 7.98D-13 2.09D-08. 258 vectors produced by pass 11 Test12= 2.86D-13 1.00D-09 XBig12= 1.13D-12 2.29D-08. 255 vectors produced by pass 12 Test12= 2.86D-13 1.00D-09 XBig12= 7.99D-13 2.34D-08. 252 vectors produced by pass 13 Test12= 2.86D-13 1.00D-09 XBig12= 7.42D-13 1.98D-08. 243 vectors produced by pass 14 Test12= 2.86D-13 1.00D-09 XBig12= 5.13D-13 1.75D-08. 237 vectors produced by pass 15 Test12= 2.86D-13 1.00D-09 XBig12= 4.97D-13 1.41D-08. 230 vectors produced by pass 16 Test12= 2.86D-13 1.00D-09 XBig12= 5.08D-13 1.45D-08. 225 vectors produced by pass 17 Test12= 2.86D-13 1.00D-09 XBig12= 3.15D-13 1.39D-08. 212 vectors produced by pass 18 Test12= 2.86D-13 1.00D-09 XBig12= 3.41D-13 1.29D-08. 208 vectors produced by pass 19 Test12= 2.86D-13 1.00D-09 XBig12= 2.96D-13 1.07D-08. 203 vectors produced by pass 20 Test12= 2.86D-13 1.00D-09 XBig12= 2.84D-13 1.23D-08. 189 vectors produced by pass 21 Test12= 2.86D-13 1.00D-09 XBig12= 3.40D-13 1.10D-08. 183 vectors produced by pass 22 Test12= 2.86D-13 1.00D-09 XBig12= 2.05D-13 1.17D-08. 176 vectors produced by pass 23 Test12= 2.86D-13 1.00D-09 XBig12= 1.89D-13 8.42D-09. 171 vectors produced by pass 24 Test12= 2.86D-13 1.00D-09 XBig12= 2.11D-13 1.02D-08. 153 vectors produced by pass 25 Test12= 2.86D-13 1.00D-09 XBig12= 1.80D-13 8.07D-09. 148 vectors produced by pass 26 Test12= 2.86D-13 1.00D-09 XBig12= 2.13D-13 8.51D-09. 141 vectors produced by pass 27 Test12= 2.86D-13 1.00D-09 XBig12= 1.93D-13 8.83D-09. 131 vectors produced by pass 28 Test12= 2.86D-13 1.00D-09 XBig12= 1.57D-13 8.02D-09. 116 vectors produced by pass 29 Test12= 2.86D-13 1.00D-09 XBig12= 1.58D-13 7.65D-09. 112 vectors produced by pass 30 Test12= 2.86D-13 1.00D-09 XBig12= 1.02D-13 5.83D-09. 108 vectors produced by pass 31 Test12= 2.86D-13 1.00D-09 XBig12= 1.31D-13 7.57D-09. 99 vectors produced by pass 32 Test12= 2.86D-13 1.00D-09 XBig12= 1.19D-13 6.39D-09. 95 vectors produced by pass 33 Test12= 2.86D-13 1.00D-09 XBig12= 1.34D-13 6.14D-09. 87 vectors produced by pass 34 Test12= 2.86D-13 1.00D-09 XBig12= 1.18D-13 6.24D-09. 84 vectors produced by pass 35 Test12= 2.86D-13 1.00D-09 XBig12= 1.61D-13 7.36D-09. 81 vectors produced by pass 36 Test12= 2.86D-13 1.00D-09 XBig12= 1.07D-13 6.40D-09. 74 vectors produced by pass 37 Test12= 2.86D-13 1.00D-09 XBig12= 5.69D-14 4.60D-09. 70 vectors produced by pass 38 Test12= 2.86D-13 1.00D-09 XBig12= 1.01D-13 5.86D-09. 63 vectors produced by pass 39 Test12= 2.86D-13 1.00D-09 XBig12= 1.41D-13 6.08D-09. 54 vectors produced by pass 40 Test12= 2.86D-13 1.00D-09 XBig12= 7.57D-14 5.15D-09. 51 vectors produced by pass 41 Test12= 2.86D-13 1.00D-09 XBig12= 1.07D-13 5.68D-09. 45 vectors produced by pass 42 Test12= 2.86D-13 1.00D-09 XBig12= 5.28D-14 4.68D-09. 42 vectors produced by pass 43 Test12= 2.86D-13 1.00D-09 XBig12= 6.25D-14 5.06D-09. 39 vectors produced by pass 44 Test12= 2.86D-13 1.00D-09 XBig12= 8.76D-14 5.48D-09. 36 vectors produced by pass 45 Test12= 2.86D-13 1.00D-09 XBig12= 1.17D-13 6.93D-09. 33 vectors produced by pass 46 Test12= 2.86D-13 1.00D-09 XBig12= 5.21D-14 4.31D-09. 30 vectors produced by pass 47 Test12= 2.86D-13 1.00D-09 XBig12= 5.39D-14 4.19D-09. 27 vectors produced by pass 48 Test12= 2.86D-13 1.00D-09 XBig12= 5.88D-14 4.91D-09. 23 vectors produced by pass 49 Test12= 2.86D-13 1.00D-09 XBig12= 1.57D-14 2.58D-09. 23 vectors produced by pass 50 Test12= 2.86D-13 1.00D-09 XBig12= 2.38D-14 3.30D-09. 23 vectors produced by pass 51 Test12= 2.86D-13 1.00D-09 XBig12= 5.12D-14 4.36D-09. 23 vectors produced by pass 52 Test12= 2.86D-13 1.00D-09 XBig12= 4.96D-14 4.39D-09. 23 vectors produced by pass 53 Test12= 2.86D-13 1.00D-09 XBig12= 3.62D-14 3.65D-09. 23 vectors produced by pass 54 Test12= 2.86D-13 1.00D-09 XBig12= 3.18D-14 3.45D-09. 23 vectors produced by pass 55 Test12= 2.86D-13 1.00D-09 XBig12= 4.41D-14 3.75D-09. 23 vectors produced by pass 56 Test12= 2.86D-13 1.00D-09 XBig12= 3.44D-14 3.69D-09. 23 vectors produced by pass 57 Test12= 2.86D-13 1.00D-09 XBig12= 4.82D-14 3.97D-09. 23 vectors produced by pass 58 Test12= 2.86D-13 1.00D-09 XBig12= 5.06D-14 3.93D-09. 23 vectors produced by pass 59 Test12= 2.86D-13 1.00D-09 XBig12= 3.16D-14 3.12D-09. 23 vectors produced by pass 60 Test12= 2.86D-13 1.00D-09 XBig12= 3.19D-14 3.52D-09. 23 vectors produced by pass 61 Test12= 2.86D-13 1.00D-09 XBig12= 4.06D-14 3.51D-09. 23 vectors produced by pass 62 Test12= 2.86D-13 1.00D-09 XBig12= 5.17D-14 4.00D-09. 23 vectors produced by pass 63 Test12= 2.86D-13 1.00D-09 XBig12= 4.02D-14 3.68D-09. 23 vectors produced by pass 64 Test12= 2.86D-13 1.00D-09 XBig12= 3.89D-14 3.54D-09. 23 vectors produced by pass 65 Test12= 2.86D-13 1.00D-09 XBig12= 5.48D-14 4.28D-09. 23 vectors produced by pass 66 Test12= 2.86D-13 1.00D-09 XBig12= 4.99D-14 4.66D-09. 23 vectors produced by pass 67 Test12= 2.86D-13 1.00D-09 XBig12= 5.12D-14 4.55D-09. 23 vectors produced by pass 68 Test12= 2.86D-13 1.00D-09 XBig12= 4.52D-14 4.11D-09. 23 vectors produced by pass 69 Test12= 2.86D-13 1.00D-09 XBig12= 3.76D-14 4.01D-09. 23 vectors produced by pass 70 Test12= 2.86D-13 1.00D-09 XBig12= 3.43D-14 3.70D-09. 23 vectors produced by pass 71 Test12= 2.86D-13 1.00D-09 XBig12= 3.47D-14 3.57D-09. 23 vectors produced by pass 72 Test12= 2.86D-13 1.00D-09 XBig12= 6.02D-14 4.52D-09. 23 vectors produced by pass 73 Test12= 2.86D-13 1.00D-09 XBig12= 2.81D-14 3.02D-09. 23 vectors produced by pass 74 Test12= 2.86D-13 1.00D-09 XBig12= 3.11D-14 3.55D-09. 23 vectors produced by pass 75 Test12= 2.86D-13 1.00D-09 XBig12= 2.85D-14 3.06D-09. 23 vectors produced by pass 76 Test12= 2.86D-13 1.00D-09 XBig12= 7.57D-14 5.82D-09. 23 vectors produced by pass 77 Test12= 2.86D-13 1.00D-09 XBig12= 2.77D-14 2.79D-09. 23 vectors produced by pass 78 Test12= 2.86D-13 1.00D-09 XBig12= 5.24D-14 4.28D-09. 22 vectors produced by pass 79 Test12= 2.86D-13 1.00D-09 XBig12= 2.06D-14 2.67D-09. 22 vectors produced by pass 80 Test12= 2.86D-13 1.00D-09 XBig12= 2.85D-14 2.85D-09. 22 vectors produced by pass 81 Test12= 2.86D-13 1.00D-09 XBig12= 3.89D-14 3.83D-09. 22 vectors produced by pass 82 Test12= 2.86D-13 1.00D-09 XBig12= 5.21D-14 4.01D-09. 21 vectors produced by pass 83 Test12= 2.86D-13 1.00D-09 XBig12= 3.16D-14 3.35D-09. 21 vectors produced by pass 84 Test12= 2.86D-13 1.00D-09 XBig12= 6.03D-14 4.29D-09. 21 vectors produced by pass 85 Test12= 2.86D-13 1.00D-09 XBig12= 3.30D-14 3.16D-09. 21 vectors produced by pass 86 Test12= 2.86D-13 1.00D-09 XBig12= 2.65D-14 2.78D-09. 21 vectors produced by pass 87 Test12= 2.86D-13 1.00D-09 XBig12= 5.39D-14 4.05D-09. 19 vectors produced by pass 88 Test12= 2.86D-13 1.00D-09 XBig12= 1.89D-14 2.51D-09. 19 vectors produced by pass 89 Test12= 2.86D-13 1.00D-09 XBig12= 2.79D-14 2.90D-09. 19 vectors produced by pass 90 Test12= 2.86D-13 1.00D-09 XBig12= 4.76D-14 4.54D-09. 19 vectors produced by pass 91 Test12= 2.86D-13 1.00D-09 XBig12= 3.55D-14 3.29D-09. 19 vectors produced by pass 92 Test12= 2.86D-13 1.00D-09 XBig12= 3.59D-14 3.68D-09. 19 vectors produced by pass 93 Test12= 2.86D-13 1.00D-09 XBig12= 2.61D-14 2.87D-09. 19 vectors produced by pass 94 Test12= 2.86D-13 1.00D-09 XBig12= 5.59D-14 5.53D-09. 19 vectors produced by pass 95 Test12= 2.86D-13 1.00D-09 XBig12= 3.53D-14 3.43D-09. 19 vectors produced by pass 96 Test12= 2.86D-13 1.00D-09 XBig12= 4.27D-14 3.74D-09. 19 vectors produced by pass 97 Test12= 2.86D-13 1.00D-09 XBig12= 2.24D-14 2.59D-09. 19 vectors produced by pass 98 Test12= 2.86D-13 1.00D-09 XBig12= 4.39D-14 4.31D-09. 19 vectors produced by pass 99 Test12= 2.86D-13 1.00D-09 XBig12= 7.48D-14 4.72D-09. 19 vectors produced by pass100 Test12= 2.86D-13 1.00D-09 XBig12= 3.48D-14 3.29D-09. 19 vectors produced by pass101 Test12= 2.86D-13 1.00D-09 XBig12= 6.06D-14 4.52D-09. 18 vectors produced by pass102 Test12= 2.86D-13 1.00D-09 XBig12= 2.22D-14 3.06D-09. 18 vectors produced by pass103 Test12= 2.86D-13 1.00D-09 XBig12= 2.66D-14 2.84D-09. 18 vectors produced by pass104 Test12= 2.86D-13 1.00D-09 XBig12= 4.33D-14 3.86D-09. 18 vectors produced by pass105 Test12= 2.86D-13 1.00D-09 XBig12= 5.02D-14 4.06D-09. 18 vectors produced by pass106 Test12= 2.86D-13 1.00D-09 XBig12= 4.69D-14 3.71D-09. 18 vectors produced by pass107 Test12= 2.86D-13 1.00D-09 XBig12= 3.33D-14 3.02D-09. 15 vectors produced by pass108 Test12= 2.86D-13 1.00D-09 XBig12= 1.57D-14 2.50D-09. 15 vectors produced by pass109 Test12= 2.86D-13 1.00D-09 XBig12= 6.74D-14 4.14D-09. 15 vectors produced by pass110 Test12= 2.86D-13 1.00D-09 XBig12= 2.31D-14 3.12D-09. 15 vectors produced by pass111 Test12= 2.86D-13 1.00D-09 XBig12= 2.12D-14 3.08D-09. 15 vectors produced by pass112 Test12= 2.86D-13 1.00D-09 XBig12= 2.50D-14 2.90D-09. 15 vectors produced by pass113 Test12= 2.86D-13 1.00D-09 XBig12= 2.34D-14 2.92D-09. 15 vectors produced by pass114 Test12= 2.86D-13 1.00D-09 XBig12= 3.49D-14 3.48D-09. 15 vectors produced by pass115 Test12= 2.86D-13 1.00D-09 XBig12= 3.38D-14 3.76D-09. 15 vectors produced by pass116 Test12= 2.86D-13 1.00D-09 XBig12= 2.97D-14 3.31D-09. 15 vectors produced by pass117 Test12= 2.86D-13 1.00D-09 XBig12= 4.54D-14 3.67D-09. 15 vectors produced by pass118 Test12= 2.86D-13 1.00D-09 XBig12= 4.72D-14 4.59D-09. 15 vectors produced by pass119 Test12= 2.86D-13 1.00D-09 XBig12= 2.06D-14 2.26D-09. 15 vectors produced by pass120 Test12= 2.86D-13 1.00D-09 XBig12= 3.68D-14 3.37D-09. 15 vectors produced by pass121 Test12= 2.86D-13 1.00D-09 XBig12= 2.48D-14 2.87D-09. 15 vectors produced by pass122 Test12= 2.86D-13 1.00D-09 XBig12= 5.63D-14 4.33D-09. 15 vectors produced by pass123 Test12= 2.86D-13 1.00D-09 XBig12= 3.43D-14 3.07D-09. 15 vectors produced by pass124 Test12= 2.86D-13 1.00D-09 XBig12= 2.49D-14 2.57D-09. 9 vectors produced by pass125 Test12= 2.86D-13 1.00D-09 XBig12= 8.27D-15 1.80D-09. 9 vectors produced by pass126 Test12= 2.86D-13 1.00D-09 XBig12= 1.49D-14 2.24D-09. 9 vectors produced by pass127 Test12= 2.86D-13 1.00D-09 XBig12= 3.54D-14 3.18D-09. 9 vectors produced by pass128 Test12= 2.86D-13 1.00D-09 XBig12= 1.58D-14 2.14D-09. 9 vectors produced by pass129 Test12= 2.86D-13 1.00D-09 XBig12= 3.37D-14 3.90D-09. 9 vectors produced by pass130 Test12= 2.86D-13 1.00D-09 XBig12= 2.55D-14 2.91D-09. 9 vectors produced by pass131 Test12= 2.86D-13 1.00D-09 XBig12= 2.34D-14 3.19D-09. 9 vectors produced by pass132 Test12= 2.86D-13 1.00D-09 XBig12= 3.22D-14 3.22D-09. 9 vectors produced by pass133 Test12= 2.86D-13 1.00D-09 XBig12= 7.10D-15 1.44D-09. 9 vectors produced by pass134 Test12= 2.86D-13 1.00D-09 XBig12= 4.08D-14 3.81D-09. 9 vectors produced by pass135 Test12= 2.86D-13 1.00D-09 XBig12= 1.29D-14 2.01D-09. 9 vectors produced by pass136 Test12= 2.86D-13 1.00D-09 XBig12= 2.79D-14 3.16D-09. 9 vectors produced by pass137 Test12= 2.86D-13 1.00D-09 XBig12= 1.25D-14 2.09D-09. 9 vectors produced by pass138 Test12= 2.86D-13 1.00D-09 XBig12= 1.98D-14 2.61D-09. 9 vectors produced by pass139 Test12= 2.86D-13 1.00D-09 XBig12= 3.96D-14 3.56D-09. 9 vectors produced by pass140 Test12= 2.86D-13 1.00D-09 XBig12= 2.29D-14 2.61D-09. 9 vectors produced by pass141 Test12= 2.86D-13 1.00D-09 XBig12= 2.75D-14 3.04D-09. 9 vectors produced by pass142 Test12= 2.86D-13 1.00D-09 XBig12= 1.61D-14 2.09D-09. 9 vectors produced by pass143 Test12= 2.86D-13 1.00D-09 XBig12= 3.96D-14 3.67D-09. 9 vectors produced by pass144 Test12= 2.86D-13 1.00D-09 XBig12= 1.68D-14 2.25D-09. 9 vectors produced by pass145 Test12= 2.86D-13 1.00D-09 XBig12= 2.40D-14 2.76D-09. 3 vectors produced by pass146 Test12= 2.86D-13 1.00D-09 XBig12= 4.59D-15 1.19D-09. Applied DIIS recursively to reduced A of dimension 9558. |
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agent99
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lishijunzong
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5楼2013-10-09 09:17:05