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[求助]
[求助]高斯运行计算频率老是出错
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计算了一个70个原子左右的体系，优化结束后老是不能计算频率 所用的基组为：金属lanl2dz C H N O 6-31+g* 每次最后都是这样，经历很多pass后计算就结束了，请教诸位高手，这是怎么回事，如何解决？ There are 210 degrees of freedom in the 1st order CPHF. 210 vectors were produced by pass 0. AX will form 105 AO Fock derivatives at one time. PrismC: NFx= 2048 NFxT= 4 NFxU= 4. PrismC: NFx= 2048 NFxT= 4 NFxU= 4. 210 vectors were produced by pass 1. PrismC: NFx= 2048 NFxT= 4 NFxU= 4. PrismC: NFx= 2048 NFxT= 4 NFxU= 4. 210 vectors were produced by pass 2. PrismC: NFx= 2048 NFxT= 4 NFxU= 4. PrismC: NFx= 2048 NFxT= 4 NFxU= 4. 210 vectors were produced by pass 3. PrismC: NFx= 2048 NFxT= 4 NFxU= 4. PrismC: NFx= 2048 NFxT= 4 NFxU= 4. 210 vectors were produced by pass 4. PrismC: NFx= 2048 NFxT= 4 NFxU= 4. PrismC: NFx= 2048 NFxT= 4 NFxU= 4. |
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我用 g09 linux下使用%mem=1200MW %nproc=12 错误是一样的，只是错误信息显示的格式和 G03 不一样，如下 There are 210 degrees of freedom in the 1st order CPHF. IDoFFX=5. 210 vectors produced by pass 0 Test12= 9.13D-14 1.00D-09 XBig12= 6.71D+02 5.51D+00. AX will form 72 AO Fock derivatives at one time. 210 vectors produced by pass 1 Test12= 9.13D-14 1.00D-09 XBig12= 1.37D+02 1.98D+00. 210 vectors produced by pass 2 Test12= 9.13D-14 1.00D-09 XBig12= 1.21D+00 1.45D-01. 210 vectors produced by pass 3 Test12= 9.13D-14 1.00D-09 XBig12= 1.14D-02 8.83D-03. 209 vectors produced by pass 4 Test12= 9.13D-14 1.00D-09 XBig12= 3.71D-05 6.06D-04. 209 vectors produced by pass 5 Test12= 9.13D-14 1.00D-09 XBig12= 6.36D-08 2.51D-05. 207 vectors produced by pass 6 Test12= 9.13D-14 1.00D-09 XBig12= 1.69D-10 1.05D-06. 201 vectors produced by pass 7 Test12= 9.13D-14 1.00D-09 XBig12= 9.45D-12 1.57D-07. 201 vectors produced by pass 8 Test12= 9.13D-14 1.00D-09 XBig12= 8.68D-13 3.95D-08. 201 vectors produced by pass 9 Test12= 9.13D-14 1.00D-09 XBig12= 3.52D-13 2.69D-08. 195 vectors produced by pass 10 Test12= 9.13D-14 1.00D-09 XBig12= 3.01D-13 2.15D-08. 168 vectors produced by pass 11 Test12= 9.13D-14 1.00D-09 XBig12= 3.25D-13 2.27D-08. 161 vectors produced by pass 12 Test12= 9.13D-14 1.00D-09 XBig12= 3.16D-13 1.87D-08. 152 vectors produced by pass 13 Test12= 9.13D-14 1.00D-09 XBig12= 1.94D-13 1.61D-08. 149 vectors produced by pass 14 Test12= 9.13D-14 1.00D-09 XBig12= 2.41D-13 1.69D-08. 136 vectors produced by pass 15 Test12= 9.13D-14 1.00D-09 XBig12= 2.49D-13 1.88D-08. 127 vectors produced by pass 16 Test12= 9.13D-14 1.00D-09 XBig12= 1.81D-13 1.32D-08. 118 vectors produced by pass 17 Test12= 9.13D-14 1.00D-09 XBig12= 1.07D-13 1.16D-08. 118 vectors produced by pass 18 Test12= 9.13D-14 1.00D-09 XBig12= 1.35D-13 1.37D-08. 118 vectors produced by pass 19 Test12= 9.13D-14 1.00D-09 XBig12= 1.39D-13 1.29D-08. 88 vectors produced by pass 20 Test12= 9.13D-14 1.00D-09 XBig12= 1.10D-13 1.12D-08. 70 vectors produced by pass 21 Test12= 9.13D-14 1.00D-09 XBig12= 9.03D-14 1.05D-08. 69 vectors produced by pass 22 Test12= 9.13D-14 1.00D-09 XBig12= 7.76D-14 9.39D-09. 69 vectors produced by pass 23 Test12= 9.13D-14 1.00D-09 XBig12= 9.74D-14 9.93D-09. 69 vectors produced by pass 24 Test12= 9.13D-14 1.00D-09 XBig12= 8.42D-14 8.85D-09. 69 vectors produced by pass 25 Test12= 9.13D-14 1.00D-09 XBig12= 7.79D-14 8.54D-09. 69 vectors produced by pass 26 Test12= 9.13D-14 1.00D-09 XBig12= 8.44D-14 9.74D-09. 66 vectors produced by pass 27 Test12= 9.13D-14 1.00D-09 XBig12= 4.59D-14 6.73D-09. 66 vectors produced by pass 28 Test12= 9.13D-14 1.00D-09 XBig12= 6.61D-14 7.52D-09. 66 vectors produced by pass 29 Test12= 9.13D-14 1.00D-09 XBig12= 5.03D-14 6.93D-09. 66 vectors produced by pass 30 Test12= 9.13D-14 1.00D-09 XBig12= 5.06D-14 7.07D-09. 66 vectors produced by pass 31 Test12= 9.13D-14 1.00D-09 XBig12= 4.95D-14 7.01D-09. 64 vectors produced by pass 32 Test12= 9.13D-14 1.00D-09 XBig12= 3.24D-14 6.49D-09. 64 vectors produced by pass 33 Test12= 9.13D-14 1.00D-09 XBig12= 4.24D-14 6.10D-09. 64 vectors produced by pass 34 Test12= 9.13D-14 1.00D-09 XBig12= 6.56D-14 8.07D-09. 64 vectors produced by pass 35 Test12= 9.13D-14 1.00D-09 XBig12= 5.44D-14 6.90D-09. 60 vectors produced by pass 36 Test12= 9.13D-14 1.00D-09 XBig12= 3.53D-14 5.51D-09. 60 vectors produced by pass 37 Test12= 9.13D-14 1.00D-09 XBig12= 6.14D-14 7.35D-09. 54 vectors produced by pass 38 Test12= 9.13D-14 1.00D-09 XBig12= 2.31D-14 4.68D-09. 54 vectors produced by pass 39 Test12= 9.13D-14 1.00D-09 XBig12= 4.22D-14 6.95D-09. 51 vectors produced by pass 40 Test12= 9.13D-14 1.00D-09 XBig12= 2.39D-14 4.68D-09. 37 vectors produced by pass 41 Test12= 9.13D-14 1.00D-09 XBig12= 1.96D-14 4.32D-09. 37 vectors produced by pass 42 Test12= 9.13D-14 1.00D-09 XBig12= 2.86D-14 5.74D-09. 37 vectors produced by pass 43 Test12= 9.13D-14 1.00D-09 XBig12= 4.87D-14 7.77D-09. 28 vectors produced by pass 44 Test12= 9.13D-14 1.00D-09 XBig12= 1.47D-14 3.50D-09. 28 vectors produced by pass 45 Test12= 9.13D-14 1.00D-09 XBig12= 2.06D-14 4.37D-09. 28 vectors produced by pass 46 Test12= 9.13D-14 1.00D-09 XBig12= 3.06D-14 5.19D-09. 28 vectors produced by pass 47 Test12= 9.13D-14 1.00D-09 XBig12= 3.69D-14 5.14D-09. 27 vectors produced by pass 48 Test12= 9.13D-14 1.00D-09 XBig12= 1.85D-14 3.52D-09. 27 vectors produced by pass 49 Test12= 9.13D-14 1.00D-09 XBig12= 2.01D-14 5.37D-09. 21 vectors produced by pass 50 Test12= 9.13D-14 1.00D-09 XBig12= 1.21D-14 3.73D-09. 21 vectors produced by pass 51 Test12= 9.13D-14 1.00D-09 XBig12= 3.96D-14 6.12D-09. 12 vectors produced by pass 52 Test12= 9.13D-14 1.00D-09 XBig12= 9.41D-15 3.04D-09. 12 vectors produced by pass 53 Test12= 9.13D-14 1.00D-09 XBig12= 3.09D-14 5.67D-09. 12 vectors produced by pass 54 Test12= 9.13D-14 1.00D-09 XBig12= 2.72D-14 4.66D-09. 12 vectors produced by pass 55 Test12= 9.13D-14 1.00D-09 XBig12= 2.72D-14 5.46D-09. 12 vectors produced by pass 56 Test12= 9.13D-14 1.00D-09 XBig12= 2.57D-14 4.61D-09. 12 vectors produced by pass 57 Test12= 9.13D-14 1.00D-09 XBig12= 2.74D-14 5.67D-09. 12 vectors produced by pass 58 Test12= 9.13D-14 1.00D-09 XBig12= 2.16D-14 4.92D-09. 12 vectors produced by pass 59 Test12= 9.13D-14 1.00D-09 XBig12= 1.62D-14 4.06D-09. 12 vectors produced by pass 60 Test12= 9.13D-14 1.00D-09 XBig12= 3.01D-14 5.55D-09. 12 vectors produced by pass 61 Test12= 9.13D-14 1.00D-09 XBig12= 2.14D-14 4.10D-09. 12 vectors produced by pass 62 Test12= 9.13D-14 1.00D-09 XBig12= 3.04D-14 5.40D-09. 12 vectors produced by pass 63 Test12= 9.13D-14 1.00D-09 XBig12= 2.42D-14 4.60D-09. 12 vectors produced by pass 64 Test12= 9.13D-14 1.00D-09 XBig12= 3.14D-14 5.72D-09. 12 vectors produced by pass 65 Test12= 9.13D-14 1.00D-09 XBig12= 2.38D-14 5.34D-09. 12 vectors produced by pass 66 Test12= 9.13D-14 1.00D-09 XBig12= 2.53D-14 4.99D-09. 7 vectors produced by pass 67 Test12= 9.13D-14 1.00D-09 XBig12= 9.33D-15 3.01D-09. 7 vectors produced by pass 68 Test12= 9.13D-14 1.00D-09 XBig12= 3.60D-14 5.77D-09. 7 vectors produced by pass 69 Test12= 9.13D-14 1.00D-09 XBig12= 3.20D-14 5.84D-09. 7 vectors produced by pass 70 Test12= 9.13D-14 1.00D-09 XBig12= 2.23D-14 5.11D-09. 7 vectors produced by pass 71 Test12= 9.13D-14 1.00D-09 XBig12= 2.91D-14 5.27D-09. 7 vectors produced by pass 72 Test12= 9.13D-14 1.00D-09 XBig12= 1.85D-14 3.87D-09. 7 vectors produced by pass 73 Test12= 9.13D-14 1.00D-09 XBig12= 2.08D-14 5.06D-09. 7 vectors produced by pass 74 Test12= 9.13D-14 1.00D-09 XBig12= 1.84D-14 4.16D-09. 7 vectors produced by pass 75 Test12= 9.13D-14 1.00D-09 XBig12= 3.12D-14 4.88D-09. 6 vectors produced by pass 76 Test12= 9.13D-14 1.00D-09 XBig12= 8.72D-15 2.36D-09. Applied DIIS recursively to reduced A of dimension 5446. |
3楼2011-05-12 10:08:06
ybyygu
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2楼2011-05-11 22:23:50