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aaq2800铁杆木虫 (知名作家)
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[求助]
求助------Error termination in NtrErr 错误已有1人参与
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本人对gaussian不熟悉，偶尔会用一下。 出现error termination in ntrerr: ntrerr called from fileio，自己琢磨好几天了，在网上搜了同类错误。有说是版本bug的，用windows版的高斯b, c, d三个版本测试，都是这样。有说空间不够的，但用单一基组的测试没任何问题，换基组测试也不行。换了几台机器，都是显示这样的错误。这好几天时间全耗在这个上面了，谢谢各位大侠了！！！ 大侠看看输入文件可对？ 输入文件如下： %chk=7ringb1d.chk %mem=128mb %nproc=1 #pbe1pbe/gen scf=(maxcyc=200,xqc) 7ringb1d -2 1 b 5.611418 1.933797 0.376608 b 3.900319 2.459868 0.195193 b 5.115092 -0.901211 0.159315 b 0.080223 -0.088489 -0.059474 b 3.965872 4.280743 0.234774 b 1.190410 -2.699910 -0.346188 b 1.126931 4.420126 0.350967 b 0.611581 2.923667 0.190534 b 5.300782 3.464329 0.213984 b 2.396574 3.317006 0.299670 b 5.950261 0.390480 0.566658 b 1.621448 -1.078498 -0.085864 b 0.031006 1.476387 0.031544 rh 2.204324 1.085763 0.114876 b 4.351614 0.710288 0.045432 b 0.051553 -1.672935 -0.201573 b 3.330649 -0.775687 -0.069755 b 4.300976 -2.188238 -0.225817 b 2.548675 5.007577 0.351019 b 2.771094 -2.488217 -0.343222 b 6-311g(d) **** rh def2tzvp **** rh 0 def2tzvp 输出文件如下： gaussian 09: ia32w-g09revc.01 23-sep-2011 08-jul-2020 ****************************************** %chk=7ringb1d.chk %mem=128mb %nproc=1 will use up to 1 processors via shared memory. --------------------------------- #pbe1pbe/gen scf=(maxcyc=200,xqc) --------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,25=1,30=1,74=-13/1,2,3; 4//1; 5/5=2,7=200,8=3,13=1,38=5/2,8; 6/7=2,8=2,9=2,10=2,28=1/1; 99/5=1,9=1/99; leave link 1 at wed jul 08 13:19:15 2020, maxmem= 16777216 cpu: 0.0 (enter c:\g09w\l101.exe) -------- 7ringb1d -------- charge = -2 multiplicity = 1 symbolic z-matrix: b 5.61142 1.9338 0.37661 b 3.90032 2.45987 0.19519 b 5.11509 -0.90121 0.15932 b 0.08022 -0.08849 -0.05947 b 3.96587 4.28074 0.23477 b 1.19041 -2.69991 -0.34619 b 1.12693 4.42013 0.35097 b 0.61158 2.92367 0.19053 b 5.30078 3.46433 0.21398 b 2.39657 3.31701 0.29967 b 5.95026 0.39048 0.56666 b 1.62145 -1.0785 -0.08586 b 0.03101 1.47639 0.03154 rh 2.20432 1.08576 0.11488 b 4.35161 0.71029 0.04543 b 0.05155 -1.67294 -0.20157 b 3.33065 -0.77569 -0.06976 b 4.30098 -2.18824 -0.22582 b 2.54868 5.00758 0.35102 b 2.77109 -2.48822 -0.34322 natoms= 20 nqm= 0 nqmf= 0 nmmi= 20 nmmif= 0 nmic= 0 nmicf= 0. isotopes and nuclear properties: (nuclear quadrupole moments (nqmom) in fm**2, nuclear magnetic moments (nmagm) in nuclear magnetons) atom 1 2 3 4 5 6 7 8 9 10 iatwgt= 11 11 11 11 11 11 11 11 11 11 atmwgt= 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 nucspn= 3 3 3 3 3 3 3 3 3 3 atzeff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 nqmom= 4.0590000 4.0590000 4.0590000 4.0590000 4.0590000 4.0590000 4.0590000 4.0590000 4.0590000 4.0590000 nmagm= 2.6886370 2.6886370 2.6886370 2.6886370 2.6886370 2.6886370 2.6886370 2.6886370 2.6886370 2.6886370 atom 11 12 13 14 15 16 17 18 19 20 iatwgt= 11 11 11 103 11 11 11 11 11 11 atmwgt= 11.0093053 11.0093053 11.0093053 102.9048000 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 nucspn= 3 3 3 1 3 3 3 3 3 3 atzeff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 nqmom= 4.0590000 4.0590000 4.0590000 0.0000000 4.0590000 4.0590000 4.0590000 4.0590000 4.0590000 4.0590000 nmagm= 2.6886370 2.6886370 2.6886370 -0.0884000 2.6886370 2.6886370 2.6886370 2.6886370 2.6886370 2.6886370 leave link 101 at wed jul 08 13:19:15 2020, maxmem= 16777216 cpu: 0.0 (enter c:\g09w\l202.exe) input orientation: --------------------------------------------------------------------- center atomic atomic coordinates (angstroms) number number type x y z --------------------------------------------------------------------- 1 5 0 5.611418 1.933797 0.376608 2 5 0 3.900319 2.459868 0.195193 3 5 0 5.115092 -0.901211 0.159315 4 5 0 0.080223 -0.088489 -0.059474 5 5 0 3.965872 4.280743 0.234774 6 5 0 1.190410 -2.699910 -0.346188 7 5 0 1.126931 4.420126 0.350967 8 5 0 0.611581 2.923667 0.190534 9 5 0 5.300782 3.464329 0.213984 10 5 0 2.396574 3.317006 0.299670 11 5 0 5.950261 0.390480 0.566658 12 5 0 1.621448 -1.078498 -0.085864 13 5 0 0.031006 1.476387 0.031544 14 45 0 2.204324 1.085763 0.114876 15 5 0 4.351614 0.710288 0.045432 16 5 0 0.051553 -1.672935 -0.201573 17 5 0 3.330649 -0.775687 -0.069755 18 5 0 4.300976 -2.188238 -0.225817 19 5 0 2.548675 5.007577 0.351019 20 5 0 2.771094 -2.488217 -0.343222 --------------------------------------------------------------------- distance matrix (angstroms): 1 2 3 4 5 1 b 0.000000 2 b 1.799312 0.000000 3 b 2.886317 3.574047 0.000000 4 b 5.905415 4.599143 5.104732 0.000000 5 b 2.869860 1.822484 5.308394 5.854489 0.000000 6 b 6.445075 5.853205 4.346721 2.852059 7.534602 7 b 5.127681 3.399788 6.652728 4.646684 2.844735 8 b 5.100278 3.321284 5.908661 3.068864 3.618685 9 b 1.570181 1.723540 4.369829 6.320722 1.564912 10 b 3.500630 1.734027 5.020298 4.134231 1.842742 11 b 1.591465 2.936429 1.591195 5.922736 4.379737 12 b 5.020723 4.218090 3.506721 1.831990 5.858378 13 b 5.609750 3.995698 5.614021 1.568293 4.836206 14 rh 3.520789 2.184265 3.524572 2.433325 3.650387 15 b 1.787109 1.813043 1.786840 4.346703 3.596220 16 b 6.652436 5.661315 5.134708 1.591064 7.138527 17 b 3.569657 3.295988 1.803459 3.322291 5.105265 18 b 4.367075 4.684300 1.570844 4.717136 6.494009 19 b 4.339259 2.888260 6.444922 5.677292 1.596950 20 b 5.304696 5.103781 2.874971 3.616627 6.897854 6 7 8 9 10 6 b 0.000000 7 b 7.154367 0.000000 8 b 5.678709 1.590822 0.000000 9 b 7.430127 4.284080 4.720325 0.000000 10 b 6.170514 1.682706 1.831072 2.909204 0.000000 11 b 5.748041 6.288806 5.921149 3.161447 4.611348 12 b 1.697804 5.538071 4.136853 5.853604 4.479946 13 b 4.350673 3.157322 1.567471 5.635223 3.009266 14 rh 3.946127 3.512049 2.433197 3.905823 2.247121 15 b 4.666479 4.924919 4.348327 2.917888 3.268302 16 b 1.540320 6.211854 4.647164 7.356533 5.536233 17 b 2.891310 5.659492 4.598511 4.683980 4.214156 18 b 3.154666 7.353755 6.317955 5.757130 5.848982 19 b 7.857247 1.538329 2.849696 3.158241 1.698176 20 b 1.594799 7.135151 5.851229 6.491733 5.852708 11 12 13 14 15 11 b 0.000000 12 b 4.617608 0.000000 13 b 6.041781 3.011765 0.000000 14 rh 3.836609 2.250348 2.209715 0.000000 15 b 1.711615 3.266619 4.388024 2.180976 0.000000 16 b 6.296238 1.682651 3.158005 3.513542 4.922529 17 b 2.937232 1.735892 3.996216 2.183505 1.806588 18 b 3.161953 2.903615 5.632793 3.902705 2.911631 19 b 5.738891 6.171785 4.348566 3.943978 4.670189 20 b 4.384277 1.837179 4.833903 3.647522 3.588806 16 17 18 19 20 16 b 0.000000 17 b 3.402191 0.000000 18 b 4.280622 1.720811 0.000000 19 b 7.153336 5.851041 7.428530 0.000000 20 b 2.842649 1.822264 1.563429 7.531160 0.000000 stoichiometry b19rh(2-) framework group c1[x(b19rh)] deg. of freedom 54 full point group c1 nop 1 largest abelian subgroup c1 nop 1 largest concise abelian subgroup c1 nop 1 standard orientation: --------------------------------------------------------------------- center atomic atomic coordinates (angstroms) number number type x y z --------------------------------------------------------------------- 1 5 0 -1.445530 2.762181 0.074889 2 5 0 -1.649225 0.980400 -0.071001 3 5 0 1.440657 2.768314 0.101643 4 5 0 1.536028 -2.335195 0.043473 5 5 0 -3.450542 0.724339 -0.176540 6 5 0 3.929746 -0.790143 -0.087557 7 5 0 -3.104158 -2.089791 0.054130 8 5 0 -1.532821 -2.337185 0.033930 9 5 0 -2.879545 2.181270 -0.192716 10 5 0 -2.237940 -0.647324 0.032830 11 5 0 -0.006189 3.373923 0.369557 12 5 0 2.242000 -0.644784 0.026119 13 5 0 0.001468 -2.657395 0.014221 14 45 0 0.000300 -0.447746 0.031372 15 5 0 0.001711 1.729045 -0.103665 16 5 0 3.107635 -2.087693 0.026828 17 5 0 1.646733 0.983724 -0.057211 18 5 0 2.877391 2.183259 -0.145447 19 5 0 -3.927431 -0.794862 -0.054659 20 5 0 3.447309 0.727634 -0.171173 --------------------------------------------------------------------- rotational constants (ghz): 0.6274607 0.3985420 0.2445598 leave link 202 at wed jul 08 13:19:15 2020, maxmem= 16777216 cpu: 0.0 (enter c:\g09w\l301.exe) general basis read from cards: (5d, 7f) warning: center 1 has no basis functions! warning: center 2 has no basis functions! warning: center 3 has no basis functions! warning: center 4 has no basis functions! warning: center 5 has no basis functions! warning: center 6 has no basis functions! warning: center 7 has no basis functions! warning: center 8 has no basis functions! warning: center 9 has no basis functions! warning: center 10 has no basis functions! warning: center 11 has no basis functions! warning: center 12 has no basis functions! warning: center 13 has no basis functions! warning: center 14 has no basis functions! warning: center 15 has no basis functions! warning: center 16 has no basis functions! warning: center 17 has no basis functions! warning: center 18 has no basis functions! warning: center 19 has no basis functions! warning: center 20 has no basis functions! ernie: thresh= 0.10000d-02 tol= 0.10000d-05 strict=f. bad length for file. fileio: ioper= 1 ifilno(1)= -582 len= 0 ipos= 0 q= 112787576 dumping /fiocom/, unit = 1 nfiles = 28 sizext = 524288 winblk = 512 defal = t lstwrd = 622080 ftype=2 fmxfil=10000 number 0 501 502 503 507 521 551 552 base 108544 23552 41472 96256 96768 106496 104448 103424 end 622080 24552 43525 96507 96943 106531 104473 103438 end1 622080 24576 44032 96768 97280 107008 104960 103936 wr pntr 106496 23552 43525 96256 96768 106531 104448 103424 rd pntr 106496 24552 41472 96256 96768 106496 104473 103424 length 513536 1000 2053 251 175 35 25 14 number 559 561 562 579 583 598 670 674 base 107520 104960 97792 103936 108032 44032 107008 97280 end 107521 104961 103355 103946 108043 44035 107024 97436 end1 108032 105472 103424 104448 108544 44544 107520 97792 wr pntr 107521 104960 97792 103936 108043 44032 107024 97280 rd pntr 107520 104960 103355 103936 108032 44032 107008 97280 length 1 1 5563 10 11 3 16 156 number 698 761 989 991 992 993 994 995 base 105984 105472 24576 37888 37376 23040 20480 22528 end 106104 105473 37076 41169 37381 23140 20510 22538 end1 106496 105984 37376 41472 37888 23552 20992 23040 wr pntr 105984 105472 24576 37888 37376 23040 20480 22528 rd pntr 105984 105472 24576 41169 37381 23140 20510 22538 length 120 1 12500 3281 5 100 30 10 number 996 997 998 999 base 21504 22016 20992 44544 end 21604 22341 21192 95796 end1 22016 22528 21504 96256 wr pntr 21504 22016 20992 44544 rd pntr 21604 22329 21192 45796 length 100 325 200 51252 dumping /fiocom/, unit = 2 nfiles = 1 sizext = 0 winblk = 512 defal = f lstwrd = 67072 ftype=2 fmxfil=10000 number 0 base 20480 end 67072 end1 67072 wr pntr 20480 rd pntr 20480 length 46592 dumping /fiocom/, unit = 3 nfiles = 1 sizext = 524288 winblk = 512 defal = t lstwrd = 67072 ftype=2 fmxfil=10000 number 0 base 20480 end 67072 end1 67072 wr pntr 20480 rd pntr 20480 length 46592 error termination in ntrerr: ntrerr called from fileio. |
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3楼2020-07-08 23:37:30
paramecium86
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aaq2800: 金币+50, ★★★★★最佳答案 2020-07-09 09:08:26
感谢参与，应助指数 +1
aaq2800: 金币+50, ★★★★★最佳答案 2020-07-09 09:08:26
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错误不是最后 而是在中间出现的一大段 warning: center 1 has no basis functions! warning: center 2 has no basis functions! warning: center 3 has no basis functions! warning: center 4 has no basis functions! warning: center 5 has no basis functions! warning: center 6 has no basis functions! warning: center 7 has no basis functions! warning: center 8 has no basis functions! warning: center 9 has no basis functions! warning: center 10 has no basis functions! warning: center 11 has no basis functions! warning: center 12 has no basis functions! warning: center 13 has no basis functions! warning: center 14 has no basis functions! warning: center 15 has no basis functions! warning: center 16 has no basis functions! warning: center 17 has no basis functions! warning: center 18 has no basis functions! warning: center 19 has no basis functions! warning: center 20 has no basis functions! 这个提示很明显就是说 高斯没有找到基组。再回到你的输入文件 你最后的基组和分子结构之间只能空一行 而你的输入文件空了两行 格式不对。高斯就读不到基组了。 |
2楼2020-07-08 22:41:46
aaq2800
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4楼2020-07-09 09:08:16