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[求助]
每次计算都在这个位置自己停止计算，也不出错已有2人参与
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输入文件：%chk=ts.chk %mem=5500mb %nprocs=12 # b3lyp/genecp opt=(calcfc,ts,noeigen,maxcycle=200) freq=noraman opt 0 2 C 0.00000000 0.00000000 0.00000000 C 1.55403946 0.00000000 0.00000000 C 2.01179457 1.49709871 0.00000000 C 2.28378958 0.56643975 -1.22718965 C 0.73554071 2.24938769 -0.15632848 C -0.35318722 1.47291420 -0.23526170 C -0.71160089 -1.04938450 -0.90871230 C -2.22377893 -1.08299278 -0.59573130 C -0.48265368 -0.86620899 -2.42114356 C 2.20569042 -1.05543925 0.87129850 C 3.64210763 0.11885955 -1.60148147 C 4.04658396 -0.08707375 -2.86605081 C 3.09849196 1.99887787 0.86390333 C 3.00478471 3.07022617 1.66702123 O 0.37662701 3.99255407 -0.73056809 C -0.62353534 4.71664630 -0.80490658 C -0.67816460 6.12185160 -0.25214472 O -1.88182826 4.20924284 -1.23298076 H -0.30270425 -0.26499257 1.02950953 H 1.66381406 0.81754328 -2.08111192 H -1.36797303 1.82052934 -0.38224164 H -0.29863324 -2.03165397 -0.62649032 H -2.71528592 -1.89695533 -1.14209724 H -2.40752372 -1.23514032 0.47487402 H -2.71046076 -0.14498934 -0.89031013 H -1.07893184 -1.59550998 -2.98356493 H 0.56567064 -1.01185887 -2.69647241 H -0.78665615 0.13632146 -2.74734840 H 1.83155710 -0.98511149 1.89997871 H 1.97268356 -2.06191524 0.49836238 H 3.29470838 -0.96859036 0.91146251 H 4.35463675 -0.06303254 -0.79909466 H 5.05178007 -0.42592967 -3.09669420 H 3.38054237 0.06216408 -3.71218545 H 4.02679213 1.43037900 0.85331405 H 3.83198858 3.36906125 2.30398364 H 2.10413926 3.67394664 1.70577387 H -1.21985934 6.09958703 0.70478947 H -1.22759091 6.78733862 -0.92156050 H 0.33346424 6.49460082 -0.07787771 Au 2.13663192 5.77001442 -0.95569932 H 4.62339595 3.39259392 -7.60692283 C 3.93407573 2.70822859 -7.09992398 C 2.86997686 3.48674503 -6.29016301 H 4.52583238 2.05728991 -6.44500941 H 3.45519751 2.07731079 -7.85846973 C 3.51924481 4.43954113 -5.28942018 C 1.87588345 2.51413678 -5.61929906 H 2.30228105 4.10505379 -7.00087100 C 4.29276107 3.98084449 -4.21863558 C 3.41369411 5.81847831 -5.44699108 H 1.40651626 1.86529888 -6.36862910 H 1.08796280 3.05748088 -5.08933259 H 2.38404680 1.87289677 -4.88979551 C 4.96679452 4.84599779 -3.34077886 H 4.40951189 2.91166457 -4.06695284 C 4.03032930 6.74806310 -4.58556400 H 2.84278445 6.20127598 -6.28970720 C 5.90768544 4.10997285 -2.36045833 C 4.81502541 6.26293363 -3.49898719 C 3.73218611 8.20884671 -5.00883529 H 5.52700674 3.07989178 -2.34755447 C 7.35445322 4.01899636 -2.91172621 C 5.91238404 4.55858627 -0.88971147 C 5.66101828 7.20291240 -2.66280709 C 4.66050868 9.35403918 -4.56193851 C 2.24736769 8.54622274 -4.70173686 H 3.81582903 8.19196757 -6.10637058 H 7.94210882 3.32121192 -2.30180640 H 7.36113321 3.65625812 -3.94580841 H 7.85714149 4.99047184 -2.88388324 H 6.44706654 3.81212243 -0.28848152 H 4.89233335 4.62835844 -0.50078859 H 6.41537718 5.51714183 -0.74702581 C 6.95711556 7.44284990 -3.17252370 C 5.30099947 7.85602887 -1.45199563 H 4.34335352 10.27420561 -5.06855112 H 5.70160995 9.16470558 -4.83632082 H 4.63115384 9.54234702 -3.48642786 H 1.57116995 7.88923661 -5.25792685 H 2.02035903 8.41129223 -3.64064606 H 2.02078626 9.58275027 -4.98111952 C 7.87656045 8.27759179 -2.53695002 H 7.23163427 6.95765389 -4.10295388 C 6.23860048 8.70169288 -0.82342089 P 3.61220988 7.69052917 -0.57867833 C 7.51410244 8.91549274 -1.34923533 H 8.86107026 8.42926091 -2.96765903 H 5.97277768 9.20638993 0.09751327 C 4.00768625 7.80905727 1.31524111 C 2.72532942 9.36378351 -1.02690092 H 8.20907086 9.57267454 -0.83656906 C 4.97908019 6.70233255 1.77635492 C 2.69511222 7.76720028 2.13233473 H 4.48515363 8.78326018 1.48160797 C 3.30563161 10.62651773 -0.33407612 C 1.19300414 9.30018174 -0.86101267 H 2.93717584 9.43833912 -2.09785436 C 5.26679963 6.81943455 3.28882212 H 4.53245099 5.72123033 1.56995552 H 5.91772222 6.75094252 1.21402596 C 2.97665863 7.85311287 3.64937072 H 2.03334278 8.59048072 1.84033685 H 2.15726577 6.83649728 1.90535911 C 2.30250002 11.81581568 -0.38731115 H 3.54332936 10.43214533 0.71826500 H 4.24579324 10.90647608 -0.82494555 C 0.52943103 10.47646079 -1.63095395 H 0.93258719 9.35663808 0.20259965 H 0.80135651 8.34295308 -1.22112163 C 3.96791445 6.76975986 4.11411392 H 5.94635134 6.01373388 3.59549695 H 5.79124297 7.76664842 3.48927970 H 2.03016640 7.76538449 4.19781850 H 3.38718106 8.84689306 3.88678409 C 1.41261954 11.75473999 -1.64062964 H 1.66008431 11.79444686 0.50417318 H 2.85702814 12.76144606 -0.34744904 H -0.44250307 10.69636063 -1.17157779 H 0.32312587 10.16758953 -2.66322402 H 3.50328233 5.77924496 4.00008870 H 4.18982073 6.89303751 5.18204287 H 0.77834804 12.64752313 -1.70050402 H 2.04999258 11.76935419 -2.53634372 C H O P 0 6-31G **** Au 0 Lanl2dz **** Au 0 Lanl2dz 输出文件：1644 Defaulting to unpruned grid for atomic number 79. 1645 Defaulting to unpruned grid for atomic number 79. 1646 Defaulting to unpruned grid for atomic number 79. 1647 Defaulting to unpruned grid for atomic number 79. 1648 Defaulting to unpruned grid for atomic number 79. 1649 Defaulting to unpruned grid for atomic number 79. 1650 Defaulting to unpruned grid for atomic number 79. 1651 Defaulting to unpruned grid for atomic number 79. 1652 Defaulting to unpruned grid for atomic number 79. 1653 Defaulting to unpruned grid for atomic number 79. 1654 Defaulting to unpruned grid for atomic number 79. 1655 Defaulting to unpruned grid for atomic number 79. 1656 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1657 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1658 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1659 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1660 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1661 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1662 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1663 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1664 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1665 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1666 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1667 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1668 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1669 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1670 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1671 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1672 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1673 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1674 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1675 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1676 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1677 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1678 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1679 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1680 There are 375 degrees of freedom in the 1st order CPHF. 1681 372 vectors were produced by pass 0. 1682 AX will form 124 AO Fock derivatives at one time. 1683 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1684 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1685 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1686 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1687 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1688 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1689 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1690 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1691 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1692 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1693 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1694 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1695 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1696 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1697 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1698 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1699 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1700 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1701 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1702 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1703 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1704 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1705 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1706 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1707 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1708 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1709 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1710 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1711 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1712 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1713 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1714 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1715 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1716 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1717 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1718 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1719 372 vectors were produced by pass 1. 1720 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1721 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1722 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1723 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1724 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1725 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1726 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1727 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1728 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1729 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1730 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1731 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1732 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1733 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1734 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1735 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1736 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1737 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1738 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1739 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1740 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1741 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1742 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1743 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1744 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1745 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1746 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1747 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1748 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1749 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1750 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1751 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1752 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1753 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1754 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1755 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1756 372 vectors were produced by pass 2. 计算了一晚上只有一个E（SCF Done），这该怎么处理啊，求指点啊 |
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2楼2014-01-06 08:36:29
3楼2014-01-06 09:06:57
hairan
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4楼2014-01-06 09:26:33