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计算化学公社»论坛首页 › 理论与计算化学 (Theoretical and Computational Chemistry) › 量子化学 (Quantum Chemistry) › G09计算卡住了，求助！
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[Gaussian/gview] G09计算卡住了，求助！

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sunnyyg

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发表于 Post on 2015-10-15 13:49:00 | 只看该作者 Only view this author 回帖奖励 |倒序浏览 Reverse view |阅读模式 Reading model
请教高手：
        本人接触G09不久，我做了个基态优化，同时算了频率，关键词是这样的：
%NProcShared=24
Will use up to   24 processors via shared memory.
%chk=LP4GS4.chk
%mem=24GB
#p opt freq cam-b3lyp/genecp scrf=(iefpcm,solvent=thf) pop=(nbo,savenbo) geom=connectivity



输出log文件里有这样一些结果：
……
Optimization completed.
    -- Stationary point found.
……
OF ALL THE WONDERS OF THE UNIVERSE, THE GREATEST IS MAN.

                                    -- ARISTOTLE
Leave Link 9999 at Wed Oct 14 14:11:39 2015, MaxMem=  3221225472 cpu:         7.2
Job cpu time:       0 days  7 hours 21 minutes 35.6 seconds.
File lengths (MBytes):  RWF=   1176 Int=      0 D2E=      0 Chk=     61 Scr=      1
Normal termination of Gaussian 09 at Wed Oct 14 14:11:39 2015.


……
AX will form    72 AO Fock derivatives at one time.
    279 vectors produced by pass  1 Test12= 1.43D-13 1.00D-09 XBig12= 9.56D+01 1.72D+00.
    279 vectors produced by pass  2 Test12= 1.43D-13 1.00D-09 XBig12= 2.18D+00 1.76D-01.
    276 vectors produced by pass  3 Test12= 1.43D-13 1.00D-09 XBig12= 2.06D-02 1.03D-02.


然后就不动了，但是计算没有停，只是卡在这里了。

请问这是在计算什么？到什么情况下能算完呢？

谢谢指教。

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pwzhou

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发表于 Post on 2015-10-15 13:50:51 | 只看该作者 Only view this author
在算频率，请耐心等待
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sunnyyg

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 楼主 Author| 发表于 Post on 2015-10-15 15:27:09 | 只看该作者 Only view this author
请问，vectors数量一直会减少吗，减到多少就停了？
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发表于 Post on 2015-10-15 16:09:22 | 只看该作者 Only view this author
sunnyyg 发表于 2015-10-15 15:27
请问，vectors数量一直会减少吗，减到多少就停了？

会一直减少，记不清楚了，貌似到个位数或者1差不多就停了。
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发表于 Post on 2015-10-15 16:09:59 | 只看该作者 Only view this author
本帖最后由 liyuanhe211 于 2015-10-15 23:25 编辑

这是随便找了个任务，l502,703,1110,1002的运行时间，比例大概在这个量级（注意l1002是2小时17分钟其他的都是几分几秒），等着吧
  1. L [ 502] End at 01:01:32 in 07'25s
  2. L [ 703] End at    03:08 in 01'34s

  4. L [1110] End at    23:51 in 12'02s
  5. L [1002] End at 05:41:25 in 02:17'
复制代码


Vector的问题随便找了个样例，当然最好去睡一觉，要么放个小长假之类的再来看。


  1. Integrals replicated using symmetry in FoFCou.
  2.           There are   144 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
  3.     142 vectors produced by pass  0 Test12= 3.70D-14 1.00D-09 XBig12= 2.38D+02 5.32D+00.
  4. AX will form   142 AO Fock derivatives at one time.
  5.     141 vectors produced by pass  1 Test12= 3.70D-14 1.00D-09 XBig12= 5.28D+01 1.04D+00.
  6.     141 vectors produced by pass  2 Test12= 3.70D-14 1.00D-09 XBig12= 4.10D-01 8.16D-02.
  7.     141 vectors produced by pass  3 Test12= 3.70D-14 1.00D-09 XBig12= 2.49D-03 6.15D-03.
  8.     141 vectors produced by pass  4 Test12= 3.70D-14 1.00D-09 XBig12= 4.80D-06 1.72D-04.
  9.      99 vectors produced by pass  5 Test12= 3.70D-14 1.00D-09 XBig12= 4.81D-09 4.68D-06.
  10.      36 vectors produced by pass  6 Test12= 3.70D-14 1.00D-09 XBig12= 1.62D-11 2.94D-07.
  11.      29 vectors produced by pass  7 Test12= 3.70D-14 1.00D-09 XBig12= 1.42D-12 9.13D-08.
  12.      24 vectors produced by pass  8 Test12= 3.70D-14 1.00D-09 XBig12= 2.85D-14 1.62D-08.
  13.      14 vectors produced by pass  9 Test12= 3.70D-14 1.00D-09 XBig12= 9.81D-15 7.74D-09.
  14.      14 vectors produced by pass 10 Test12= 3.70D-14 1.00D-09 XBig12= 7.41D-14 1.79D-08.
  15.      12 vectors produced by pass 11 Test12= 3.70D-14 1.00D-09 XBig12= 3.19D-14 1.35D-08.
  16.      11 vectors produced by pass 12 Test12= 3.70D-14 1.00D-09 XBig12= 3.78D-14 1.42D-08.
  17.      11 vectors produced by pass 13 Test12= 3.70D-14 1.00D-09 XBig12= 6.32D-14 1.85D-08.
  18.      11 vectors produced by pass 14 Test12= 3.70D-14 1.00D-09 XBig12= 4.66D-14 1.40D-08.
  19.       5 vectors produced by pass 15 Test12= 3.70D-14 1.00D-09 XBig12= 6.36D-15 4.44D-09.
  20.       5 vectors produced by pass 16 Test12= 3.70D-14 1.00D-09 XBig12= 2.59D-14 9.65D-09.
  21.       5 vectors produced by pass 17 Test12= 3.70D-14 1.00D-09 XBig12= 2.03D-14 9.08D-09.
  22.       5 vectors produced by pass 18 Test12= 3.70D-14 1.00D-09 XBig12= 9.49D-14 1.84D-08.
  23.       5 vectors produced by pass 19 Test12= 3.70D-14 1.00D-09 XBig12= 2.87D-14 1.34D-08.
  24.       5 vectors produced by pass 20 Test12= 3.70D-14 1.00D-09 XBig12= 1.65D-14 6.96D-09.
  25.       5 vectors produced by pass 21 Test12= 3.70D-14 1.00D-09 XBig12= 1.80D-14 7.78D-09.
  26.       5 vectors produced by pass 22 Test12= 3.70D-14 1.00D-09 XBig12= 1.63D-14 7.84D-09.
  27.       5 vectors produced by pass 23 Test12= 3.70D-14 1.00D-09 XBig12= 1.71D-14 7.05D-09.
  28.       5 vectors produced by pass 24 Test12= 3.70D-14 1.00D-09 XBig12= 2.31D-14 9.25D-09.
  29.       5 vectors produced by pass 25 Test12= 3.70D-14 1.00D-09 XBig12= 2.92D-14 9.41D-09.
  30.       3 vectors produced by pass 26 Test12= 3.70D-14 1.00D-09 XBig12= 6.41D-15 4.33D-09.
  31.       3 vectors produced by pass 27 Test12= 3.70D-14 1.00D-09 XBig12= 5.13D-14 1.73D-08.
  32.       3 vectors produced by pass 28 Test12= 3.70D-14 1.00D-09 XBig12= 2.68D-14 8.60D-09.
  33.       3 vectors produced by pass 29 Test12= 3.70D-14 1.00D-09 XBig12= 2.56D-14 1.13D-08.
  34.       3 vectors produced by pass 30 Test12= 3.70D-14 1.00D-09 XBig12= 3.32D-14 1.05D-08.
  35.       3 vectors produced by pass 31 Test12= 3.70D-14 1.00D-09 XBig12= 1.71D-14 7.86D-09.
  36.       3 vectors produced by pass 32 Test12= 3.70D-14 1.00D-09 XBig12= 2.17D-14 8.83D-09.
  37.       3 vectors produced by pass 33 Test12= 3.70D-14 1.00D-09 XBig12= 2.59D-14 9.33D-09.
  38.       3 vectors produced by pass 34 Test12= 3.70D-14 1.00D-09 XBig12= 3.90D-14 1.27D-08.
  39.       3 vectors produced by pass 35 Test12= 3.70D-14 1.00D-09 XBig12= 5.30D-14 1.33D-08.
  40.       3 vectors produced by pass 36 Test12= 3.70D-14 1.00D-09 XBig12= 1.79D-14 7.19D-09.
  41.       3 vectors produced by pass 37 Test12= 3.70D-14 1.00D-09 XBig12= 5.42D-14 1.64D-08.
  42.       3 vectors produced by pass 38 Test12= 3.70D-14 1.00D-09 XBig12= 2.70D-14 1.20D-08.
  43.       3 vectors produced by pass 39 Test12= 3.70D-14 1.00D-09 XBig12= 1.68D-14 7.79D-09.
  44.       3 vectors produced by pass 40 Test12= 3.70D-14 1.00D-09 XBig12= 2.80D-14 9.28D-09.
  45.       3 vectors produced by pass 41 Test12= 3.70D-14 1.00D-09 XBig12= 1.61D-14 8.67D-09.
  46.       3 vectors produced by pass 42 Test12= 3.70D-14 1.00D-09 XBig12= 5.29D-14 1.34D-08.
  47.       3 vectors produced by pass 43 Test12= 3.70D-14 1.00D-09 XBig12= 3.43D-14 1.07D-08.
  48.       3 vectors produced by pass 44 Test12= 3.70D-14 1.00D-09 XBig12= 2.76D-14 9.12D-09.
  49.       3 vectors produced by pass 45 Test12= 3.70D-14 1.00D-09 XBig12= 3.96D-14 9.92D-09.
  50.       3 vectors produced by pass 46 Test12= 3.70D-14 1.00D-09 XBig12= 3.19D-14 1.30D-08.
  51.       3 vectors produced by pass 47 Test12= 3.70D-14 1.00D-09 XBig12= 2.72D-14 8.61D-09.
  52.       3 vectors produced by pass 48 Test12= 3.70D-14 1.00D-09 XBig12= 2.61D-14 1.08D-08.
  53.       3 vectors produced by pass 49 Test12= 3.70D-14 1.00D-09 XBig12= 1.63D-14 6.53D-09.
  54.       3 vectors produced by pass 50 Test12= 3.70D-14 1.00D-09 XBig12= 2.11D-14 8.71D-09.
  55.       3 vectors produced by pass 51 Test12= 3.70D-14 1.00D-09 XBig12= 4.27D-14 1.29D-08.
  56.       3 vectors produced by pass 52 Test12= 3.70D-14 1.00D-09 XBig12= 1.22D-14 6.12D-09.
  57.       3 vectors produced by pass 53 Test12= 3.70D-14 1.00D-09 XBig12= 2.58D-14 9.05D-09.
  58.       3 vectors produced by pass 54 Test12= 3.70D-14 1.00D-09 XBig12= 1.45D-14 7.38D-09.
  59.       3 vectors produced by pass 55 Test12= 3.70D-14 1.00D-09 XBig12= 4.08D-14 9.94D-09.
  60.       3 vectors produced by pass 56 Test12= 3.70D-14 1.00D-09 XBig12= 3.08D-14 9.16D-09.
  61.       3 vectors produced by pass 57 Test12= 3.70D-14 1.00D-09 XBig12= 9.38D-15 4.68D-09.
  62.       3 vectors produced by pass 58 Test12= 3.70D-14 1.00D-09 XBig12= 2.77D-14 8.10D-09.
  63.       3 vectors produced by pass 59 Test12= 3.70D-14 1.00D-09 XBig12= 7.97D-15 5.83D-09.
  64.       3 vectors produced by pass 60 Test12= 3.70D-14 1.00D-09 XBig12= 2.78D-14 9.45D-09.
  65.       3 vectors produced by pass 61 Test12= 3.70D-14 1.00D-09 XBig12= 4.04D-14 1.18D-08.
  66.       3 vectors produced by pass 62 Test12= 3.70D-14 1.00D-09 XBig12= 2.29D-14 8.69D-09.
  67.       3 vectors produced by pass 63 Test12= 3.70D-14 1.00D-09 XBig12= 2.19D-14 7.89D-09.
  68.       3 vectors produced by pass 64 Test12= 3.70D-14 1.00D-09 XBig12= 2.59D-14 1.13D-08.
  69.       3 vectors produced by pass 65 Test12= 3.70D-14 1.00D-09 XBig12= 7.01D-15 4.04D-09.
  70.       3 vectors produced by pass 66 Test12= 3.70D-14 1.00D-09 XBig12= 2.59D-14 8.40D-09.
  71.       3 vectors produced by pass 67 Test12= 3.70D-14 1.00D-09 XBig12= 1.20D-14 7.20D-09.
  72.       3 vectors produced by pass 68 Test12= 3.70D-14 1.00D-09 XBig12= 3.53D-14 1.22D-08.
  73.       3 vectors produced by pass 69 Test12= 3.70D-14 1.00D-09 XBig12= 1.62D-14 6.60D-09.
  74.       3 vectors produced by pass 70 Test12= 3.70D-14 1.00D-09 XBig12= 3.22D-14 9.08D-09.
  75.       3 vectors produced by pass 71 Test12= 3.70D-14 1.00D-09 XBig12= 2.83D-14 9.51D-09.
  76.       3 vectors produced by pass 72 Test12= 3.70D-14 1.00D-09 XBig12= 2.92D-14 8.47D-09.
  77.       3 vectors produced by pass 73 Test12= 3.70D-14 1.00D-09 XBig12= 1.78D-14 7.46D-09.
  78.       3 vectors produced by pass 74 Test12= 3.70D-14 1.00D-09 XBig12= 2.56D-14 8.18D-09.
  79.       3 vectors produced by pass 75 Test12= 3.70D-14 1.00D-09 XBig12= 1.35D-14 5.91D-09.
  80.       3 vectors produced by pass 76 Test12= 3.70D-14 1.00D-09 XBig12= 8.92D-15 4.83D-09.
  81.       3 vectors produced by pass 77 Test12= 3.70D-14 1.00D-09 XBig12= 9.96D-15 5.41D-09.
  82.       3 vectors produced by pass 78 Test12= 3.70D-14 1.00D-09 XBig12= 2.66D-14 9.27D-09.
  83.       3 vectors produced by pass 79 Test12= 3.70D-14 1.00D-09 XBig12= 1.81D-14 7.16D-09.
  84.       3 vectors produced by pass 80 Test12= 3.70D-14 1.00D-09 XBig12= 9.23D-15 5.63D-09.
  85.       3 vectors produced by pass 81 Test12= 3.70D-14 1.00D-09 XBig12= 1.52D-14 8.85D-09.
  86.       3 vectors produced by pass 82 Test12= 3.70D-14 1.00D-09 XBig12= 1.17D-14 6.60D-09.
  87.       3 vectors produced by pass 83 Test12= 3.70D-14 1.00D-09 XBig12= 2.21D-14 7.48D-09.
  88.       3 vectors produced by pass 84 Test12= 3.70D-14 1.00D-09 XBig12= 2.68D-14 7.73D-09.
  89.       3 vectors produced by pass 85 Test12= 3.70D-14 1.00D-09 XBig12= 1.81D-14 7.10D-09.
  90.       3 vectors produced by pass 86 Test12= 3.70D-14 1.00D-09 XBig12= 1.51D-14 6.12D-09.
  91.       3 vectors produced by pass 87 Test12= 3.70D-14 1.00D-09 XBig12= 4.21D-14 1.15D-08.
  92.       3 vectors produced by pass 88 Test12= 3.70D-14 1.00D-09 XBig12= 1.02D-14 6.12D-09.
  93.       3 vectors produced by pass 89 Test12= 3.70D-14 1.00D-09 XBig12= 8.85D-15 4.82D-09.
  94.       3 vectors produced by pass 90 Test12= 3.70D-14 1.00D-09 XBig12= 3.20D-14 1.01D-08.
  95.       3 vectors produced by pass 91 Test12= 3.70D-14 1.00D-09 XBig12= 8.71D-15 5.44D-09.
  96.       3 vectors produced by pass 92 Test12= 3.70D-14 1.00D-09 XBig12= 9.76D-15 5.54D-09.
  97.       3 vectors produced by pass 93 Test12= 3.70D-14 1.00D-09 XBig12= 1.64D-14 6.19D-09.
  98.       3 vectors produced by pass 94 Test12= 3.70D-14 1.00D-09 XBig12= 2.25D-14 7.61D-09.
  99.       3 vectors produced by pass 95 Test12= 3.70D-14 1.00D-09 XBig12= 3.49D-14 9.52D-09.
  100.       3 vectors produced by pass 96 Test12= 3.70D-14 1.00D-09 XBig12= 1.05D-14 5.43D-09.
  101.       3 vectors produced by pass 97 Test12= 3.70D-14 1.00D-09 XBig12= 1.36D-14 6.99D-09.
  102.       3 vectors produced by pass 98 Test12= 3.70D-14 1.00D-09 XBig12= 3.63D-14 9.10D-09.
  103.       3 vectors produced by pass 99 Test12= 3.70D-14 1.00D-09 XBig12= 1.37D-14 5.86D-09.
  104.       3 vectors produced by pass100 Test12= 3.70D-14 1.00D-09 XBig12= 2.25D-14 7.82D-09.
  105.       3 vectors produced by pass101 Test12= 3.70D-14 1.00D-09 XBig12= 9.06D-15 5.48D-09.
  106.       3 vectors produced by pass102 Test12= 3.70D-14 1.00D-09 XBig12= 1.45D-14 5.77D-09.
  107.       3 vectors produced by pass103 Test12= 3.70D-14 1.00D-09 XBig12= 3.05D-14 8.53D-09.
  108.       3 vectors produced by pass104 Test12= 3.70D-14 1.00D-09 XBig12= 7.30D-15 4.82D-09.
  109.       3 vectors produced by pass105 Test12= 3.70D-14 1.00D-09 XBig12= 2.16D-14 8.65D-09.
  110.       3 vectors produced by pass106 Test12= 3.70D-14 1.00D-09 XBig12= 1.09D-14 4.92D-09.
  111.       3 vectors produced by pass107 Test12= 3.70D-14 1.00D-09 XBig12= 1.82D-14 7.47D-09.
  112.       3 vectors produced by pass108 Test12= 3.70D-14 1.00D-09 XBig12= 2.14D-14 9.01D-09.
  113.       3 vectors produced by pass109 Test12= 3.70D-14 1.00D-09 XBig12= 1.47D-14 6.45D-09.
  114.       3 vectors produced by pass110 Test12= 3.70D-14 1.00D-09 XBig12= 2.32D-14 7.44D-09.
  115.       3 vectors produced by pass111 Test12= 3.70D-14 1.00D-09 XBig12= 2.40D-14 8.08D-09.
  116.       3 vectors produced by pass112 Test12= 3.70D-14 1.00D-09 XBig12= 1.22D-14 5.04D-09.
  117.       3 vectors produced by pass113 Test12= 3.70D-14 1.00D-09 XBig12= 2.49D-14 9.84D-09.
  118.       3 vectors produced by pass114 Test12= 3.70D-14 1.00D-09 XBig12= 1.39D-14 5.97D-09.
  119.       3 vectors produced by pass115 Test12= 3.70D-14 1.00D-09 XBig12= 3.47D-14 8.30D-09.
  120.       3 vectors produced by pass116 Test12= 3.70D-14 1.00D-09 XBig12= 7.63D-15 6.36D-09.
  121.       3 vectors produced by pass117 Test12= 3.70D-14 1.00D-09 XBig12= 1.76D-14 8.47D-09.
  122.       3 vectors produced by pass118 Test12= 3.70D-14 1.00D-09 XBig12= 1.34D-14 5.71D-09.
  123.       3 vectors produced by pass119 Test12= 3.70D-14 1.00D-09 XBig12= 3.56D-14 1.23D-08.
  124.       3 vectors produced by pass120 Test12= 3.70D-14 1.00D-09 XBig12= 2.18D-14 7.84D-09.
  125.       3 vectors produced by pass121 Test12= 3.70D-14 1.00D-09 XBig12= 1.83D-14 6.63D-09.
  126.       3 vectors produced by pass122 Test12= 3.70D-14 1.00D-09 XBig12= 1.14D-14 5.57D-09.
  127.       3 vectors produced by pass123 Test12= 3.70D-14 1.00D-09 XBig12= 3.41D-14 1.08D-08.
  128.       3 vectors produced by pass124 Test12= 3.70D-14 1.00D-09 XBig12= 1.19D-14 5.25D-09.
  129.       3 vectors produced by pass125 Test12= 3.70D-14 1.00D-09 XBig12= 2.00D-14 8.08D-09.
  130.       3 vectors produced by pass126 Test12= 3.70D-14 1.00D-09 XBig12= 5.44D-15 4.01D-09.
  131.       3 vectors produced by pass127 Test12= 3.70D-14 1.00D-09 XBig12= 1.60D-14 6.42D-09.
  132.       3 vectors produced by pass128 Test12= 3.70D-14 1.00D-09 XBig12= 1.01D-14 5.05D-09.
  133.       3 vectors produced by pass129 Test12= 3.70D-14 1.00D-09 XBig12= 1.76D-14 8.25D-09.
  134.       3 vectors produced by pass130 Test12= 3.70D-14 1.00D-09 XBig12= 4.26D-14 9.47D-09.
  135.       3 vectors produced by pass131 Test12= 3.70D-14 1.00D-09 XBig12= 1.21D-14 6.05D-09.
  136.       3 vectors produced by pass132 Test12= 3.70D-14 1.00D-09 XBig12= 2.56D-14 7.97D-09.
  137.       3 vectors produced by pass133 Test12= 3.70D-14 1.00D-09 XBig12= 2.02D-14 7.29D-09.
  138.       3 vectors produced by pass134 Test12= 3.70D-14 1.00D-09 XBig12= 1.68D-14 6.11D-09.
  139.       3 vectors produced by pass135 Test12= 3.70D-14 1.00D-09 XBig12= 1.19D-14 5.41D-09.
  140.       3 vectors produced by pass136 Test12= 3.70D-14 1.00D-09 XBig12= 1.92D-14 6.84D-09.
  141.       3 vectors produced by pass137 Test12= 3.70D-14 1.00D-09 XBig12= 6.74D-15 4.42D-09.
  142.       3 vectors produced by pass138 Test12= 3.70D-14 1.00D-09 XBig12= 2.17D-14 7.45D-09.
  143.       3 vectors produced by pass139 Test12= 3.70D-14 1.00D-09 XBig12= 1.16D-14 5.70D-09.
  144.       3 vectors produced by pass140 Test12= 3.70D-14 1.00D-09 XBig12= 1.84D-14 6.79D-09.
  145.       3 vectors produced by pass141 Test12= 3.70D-14 1.00D-09 XBig12= 4.78D-15 3.16D-09.
  146.       3 vectors produced by pass142 Test12= 3.70D-14 1.00D-09 XBig12= 2.20D-14 6.68D-09.
  147.       3 vectors produced by pass143 Test12= 3.70D-14 1.00D-09 XBig12= 6.84D-15 4.21D-09.
  148.       3 vectors produced by pass144 Test12= 3.70D-14 1.00D-09 XBig12= 1.53D-14 6.50D-09.
  149.       3 vectors produced by pass145 Test12= 3.70D-14 1.00D-09 XBig12= 8.35D-15 5.24D-09.
  150.       3 vectors produced by pass146 Test12= 3.70D-14 1.00D-09 XBig12= 1.30D-14 5.72D-09.
  151.       3 vectors produced by pass147 Test12= 3.70D-14 1.00D-09 XBig12= 1.41D-14 6.01D-09.
  152.       3 vectors produced by pass148 Test12= 3.70D-14 1.00D-09 XBig12= 1.00D-14 5.56D-09.
  153.       3 vectors produced by pass149 Test12= 3.70D-14 1.00D-09 XBig12= 2.60D-14 8.25D-09.
  154.       3 vectors produced by pass150 Test12= 3.70D-14 1.00D-09 XBig12= 1.20D-14 5.39D-09.
  155.       3 vectors produced by pass151 Test12= 3.70D-14 1.00D-09 XBig12= 1.36D-14 6.60D-09.
  156.       3 vectors produced by pass152 Test12= 3.70D-14 1.00D-09 XBig12= 1.96D-14 8.47D-09.
  157.       3 vectors produced by pass153 Test12= 3.70D-14 1.00D-09 XBig12= 1.05D-14 5.16D-09.
  158.       3 vectors produced by pass154 Test12= 3.70D-14 1.00D-09 XBig12= 1.49D-14 6.19D-09.
  159.       3 vectors produced by pass155 Test12= 3.70D-14 1.00D-09 XBig12= 1.50D-14 6.40D-09.
  160.       3 vectors produced by pass156 Test12= 3.70D-14 1.00D-09 XBig12= 1.99D-14 8.99D-09.
  161.       3 vectors produced by pass157 Test12= 3.70D-14 1.00D-09 XBig12= 1.09D-14 5.62D-09.
  162.       3 vectors produced by pass158 Test12= 3.70D-14 1.00D-09 XBig12= 2.30D-14 7.01D-09.
  163.       3 vectors produced by pass159 Test12= 3.70D-14 1.00D-09 XBig12= 2.20D-14 7.76D-09.
  164.       3 vectors produced by pass160 Test12= 3.70D-14 1.00D-09 XBig12= 1.66D-14 6.52D-09.
  165.       3 vectors produced by pass161 Test12= 3.70D-14 1.00D-09 XBig12= 6.07D-15 4.17D-09.
  166.       3 vectors produced by pass162 Test12= 3.70D-14 1.00D-09 XBig12= 8.16D-15 4.73D-09.
  167.       3 vectors produced by pass163 Test12= 3.70D-14 1.00D-09 XBig12= 1.24D-14 5.64D-09.
  168.       3 vectors produced by pass164 Test12= 3.70D-14 1.00D-09 XBig12= 2.20D-14 1.08D-08.
  169.       3 vectors produced by pass165 Test12= 3.70D-14 1.00D-09 XBig12= 6.60D-15 3.86D-09.
  170.       3 vectors produced by pass166 Test12= 3.70D-14 1.00D-09 XBig12= 4.14D-15 3.70D-09.
  171.       3 vectors produced by pass167 Test12= 3.70D-14 1.00D-09 XBig12= 5.63D-15 4.24D-09.
  172.       3 vectors produced by pass168 Test12= 3.70D-14 1.00D-09 XBig12= 1.04D-14 5.49D-09.
  173.       3 vectors produced by pass169 Test12= 3.70D-14 1.00D-09 XBig12= 7.72D-15 4.40D-09.
  174.       3 vectors produced by pass170 Test12= 3.70D-14 1.00D-09 XBig12= 9.09D-15 4.51D-09.
  175.       3 vectors produced by pass171 Test12= 3.70D-14 1.00D-09 XBig12= 4.50D-15 3.02D-09.
  176.       3 vectors produced by pass172 Test12= 3.70D-14 1.00D-09 XBig12= 6.73D-15 4.98D-09.
  177.       3 vectors produced by pass173 Test12= 3.70D-14 1.00D-09 XBig12= 6.95D-15 4.00D-09.
  178.       3 vectors produced by pass174 Test12= 3.70D-14 1.00D-09 XBig12= 1.48D-14 5.82D-09.
  179.       3 vectors produced by pass175 Test12= 3.70D-14 1.00D-09 XBig12= 6.14D-15 4.33D-09.
  180.       3 vectors produced by pass176 Test12= 3.70D-14 1.00D-09 XBig12= 1.12D-14 4.96D-09.
  181.       3 vectors produced by pass177 Test12= 3.70D-14 1.00D-09 XBig12= 9.56D-15 4.55D-09.
  182.       3 vectors produced by pass178 Test12= 3.70D-14 1.00D-09 XBig12= 9.83D-15 5.57D-09.
  183.       3 vectors produced by pass179 Test12= 3.70D-14 1.00D-09 XBig12= 7.14D-15 4.71D-09.
  184.       3 vectors produced by pass180 Test12= 3.70D-14 1.00D-09 XBig12= 7.27D-15 4.46D-09.
  185.       3 vectors produced by pass181 Test12= 3.70D-14 1.00D-09 XBig12= 1.35D-14 5.67D-09.
  186.       3 vectors produced by pass182 Test12= 3.70D-14 1.00D-09 XBig12= 9.20D-15 4.85D-09.
  187.       3 vectors produced by pass183 Test12= 3.70D-14 1.00D-09 XBig12= 7.70D-15 4.49D-09.
  188.       3 vectors produced by pass184 Test12= 3.70D-14 1.00D-09 XBig12= 9.71D-15 4.45D-09.
  189.       3 vectors produced by pass185 Test12= 3.70D-14 1.00D-09 XBig12= 1.30D-14 6.49D-09.
  190.       3 vectors produced by pass186 Test12= 3.70D-14 1.00D-09 XBig12= 8.72D-15 4.21D-09.
  191.       3 vectors produced by pass187 Test12= 3.70D-14 1.00D-09 XBig12= 1.41D-14 6.33D-09.
  192.       3 vectors produced by pass188 Test12= 3.70D-14 1.00D-09 XBig12= 1.38D-14 5.34D-09.
  193.       3 vectors produced by pass189 Test12= 3.70D-14 1.00D-09 XBig12= 1.05D-14 5.35D-09.
  194.       3 vectors produced by pass190 Test12= 3.70D-14 1.00D-09 XBig12= 1.26D-14 5.26D-09.
  195.       3 vectors produced by pass191 Test12= 3.70D-14 1.00D-09 XBig12= 9.52D-15 5.49D-09.
  196.       3 vectors produced by pass192 Test12= 3.70D-14 1.00D-09 XBig12= 1.07D-14 5.61D-09.
  197.       3 vectors produced by pass193 Test12= 3.70D-14 1.00D-09 XBig12= 8.35D-15 4.39D-09.
  198.       3 vectors produced by pass194 Test12= 3.70D-14 1.00D-09 XBig12= 1.04D-14 4.84D-09.
  199.       3 vectors produced by pass195 Test12= 3.70D-14 1.00D-09 XBig12= 6.14D-15 4.37D-09.
  200.       3 vectors produced by pass196 Test12= 3.70D-14 1.00D-09 XBig12= 1.03D-14 4.93D-09.
  201.       3 vectors produced by pass197 Test12= 3.70D-14 1.00D-09 XBig12= 1.02D-14 5.66D-09.
  202.       3 vectors produced by pass198 Test12= 3.70D-14 1.00D-09 XBig12= 1.01D-14 4.81D-09.
  203.       3 vectors produced by pass199 Test12= 3.70D-14 1.00D-09 XBig12= 8.94D-15 4.30D-09.
  204.       3 vectors produced by pass200 Test12= 3.70D-14 1.00D-09 XBig12= 9.64D-15 5.57D-09.
  205.       3 vectors produced by pass201 Test12= 3.70D-14 1.00D-09 XBig12= 8.60D-15 5.42D-09.
  206.       3 vectors produced by pass202 Test12= 3.70D-14 1.00D-09 XBig12= 9.31D-15 4.98D-09.
  207.       3 vectors produced by pass203 Test12= 3.70D-14 1.00D-09 XBig12= 8.82D-15 4.99D-09.
  208.       3 vectors produced by pass204 Test12= 3.70D-14 1.00D-09 XBig12= 1.73D-14 7.47D-09.
  209.       3 vectors produced by pass205 Test12= 3.70D-14 1.00D-09 XBig12= 1.02D-14 5.22D-09.
  210.       3 vectors produced by pass206 Test12= 3.70D-14 1.00D-09 XBig12= 9.78D-15 4.74D-09.
  211.       3 vectors produced by pass207 Test12= 3.70D-14 1.00D-09 XBig12= 6.87D-15 4.66D-09.
  212.       3 vectors produced by pass208 Test12= 3.70D-14 1.00D-09 XBig12= 8.28D-15 4.81D-09.
  213.       3 vectors produced by pass209 Test12= 3.70D-14 1.00D-09 XBig12= 1.10D-14 5.98D-09.
  214.       3 vectors produced by pass210 Test12= 3.70D-14 1.00D-09 XBig12= 1.20D-14 5.41D-09.
  215.       3 vectors produced by pass211 Test12= 3.70D-14 1.00D-09 XBig12= 6.14D-15 4.08D-09.
  216.       2 vectors produced by pass212 Test12= 3.70D-14 1.00D-09 XBig12= 4.02D-15 3.04D-09.
  217. InvSVY:  IOpt=1 It=  1 EMax= 1.78D-14
  218. Solved reduced A of dimension  1582 with   144 vectors.
  219. FullF1:  Do perturbations    1 to     3.
  220. Isotropic polarizability for W=    0.000000      233.63 Bohr**3.
  221. End of Minotr F.D. properties file   721 does not exist.
  222. End of Minotr F.D. properties file   722 does not exist.
  223. End of Minotr F.D. properties file   788 does not exist.
  224. Leave Link 1002 at Thu Oct 15 05:41:25 2015, MaxMem=   393216000 cpu:     33021.8
  225. (Enter /home/gauuser/g09/l601.exe)
  226. Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.
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sunnyyg

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 楼主 Author| 发表于 Post on 2015-10-15 16:15:49 | 只看该作者 Only view this author
非常感谢
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sunnyyg

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 楼主 Author| 发表于 Post on 2015-10-15 16:16:10 | 只看该作者 Only view this author
sunnyyg 发表于 2015-10-15 15:27
请问，vectors数量一直会减少吗，减到多少就停了？

谢谢
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songweiwei

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发表于 Post on 2019-10-26 18:30:23 | 只看该作者 Only view this author
也遇到这个问题了，非常感谢
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元直

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发表于 Post on 2021-5-20 10:06:25 | 只看该作者 Only view this author
liyuanhe211 发表于 2015-10-15 16:09
这是随便找了个任务，l502,703,1110,1002的运行时间，比例大概在这个量级（注意l1002是2小时17分钟其他的都 ...

老师，高斯算freq，断电中止了，log文件中停在vector，是重算还是可以继续算？
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北大-陶豫

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发表于 Post on 2021-5-20 10:26:25 | 只看该作者 Only view this author
元直 发表于 2021-5-20 10:06
老师，高斯算freq，断电中止了，log文件中停在vector，是重算还是可以继续算？

高斯手册搜索restart关键词
现代化学以狄拉克的一句“一切化学问题业已解决”为嚆矢。滥觞于经验主义传统的期望正失去它们的借鉴意义。但面对看似不可达的通往天堂之阶梯，我想循伍德沃德“最好的模型是你底物的对映异构体”的信仰好过过早地振翮。
我们怀揣热忱的灵魂天然被赋予对第一性的追求，不屑于单一坐标的约束，钟情于势能面彼端的芬芳。但
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