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262413748新蟲 (小有名氣)
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[求助]
新手求助,輸入文件出錯(cuò),麻煩看下 已有2人參與
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gaus新手剛接觸學(xué)習(xí)了,在實(shí)際操作結(jié)構(gòu)優(yōu)化時(shí)有兩個(gè)問題請(qǐng)教: 1,想做結(jié)構(gòu)優(yōu)化,看看取代基對(duì)分子構(gòu)型的影響,這樣可以嗎?是直接OPT+FREQ還是先算能量最低再優(yōu)化? 2,輸入文件出錯(cuò)(輸入文件是在view里構(gòu)型然后Cal選擇輸入信息的),出錯(cuò)信息是:severe error message #2070 The processing of the last link ended abnormally. All processing has been aborted. 下面是輸入文件內(nèi)容,請(qǐng)大家指正下,謝謝。。 %chk=C:\Users\lenovo\Desktop\pdic12br.chk %mem=500MB #p b3lyp/3-21g** opt freq=norama pdic12br 0 1 C -7.55839842 -5.96516455 -1.84073548 C -5.45055842 -4.73291355 -1.84073548 C -6.18698542 -3.50813255 -1.84055948 C -7.59543342 -3.53314455 -1.84067248 C -8.26381342 -4.79196955 -1.84073248 C -4.02166642 -4.70753955 -1.84068748 C -5.49450842 -2.25799055 -1.84019148 C -4.06561142 -2.23260555 -1.83979748 C -3.32919042 -3.45738455 -1.84008748 C -6.22040142 -1.05074355 -1.83998048 C -7.64476442 -1.10132655 -1.84029048 C -8.30807842 -2.29883955 -1.84059648 H -8.20090142 -0.15138955 -1.84022148 H -8.08046542 -6.93424555 -1.84074148 C -3.29578642 -5.91477755 -1.84111348 C -1.87142042 -5.86419155 -1.84108048 C -1.20810542 -4.66667955 -1.84023648 C -1.92075342 -3.43238155 -1.83967948 H -1.31528842 -6.81412255 -1.84157748 C -1.95779942 -1.00034455 -1.83826348 H -1.43573542 -0.03124355 -1.83725648 C -1.25237642 -2.17354455 -1.83867148 C -9.80378528 -4.80127875 -1.84072968 O -10.30145913 -6.14188334 -1.84098907 O -10.39236151 -1.02211533 -1.83802613 C -9.84741008 -2.34420466 -1.84080774 Br -4.16482387 -7.42002354 -1.84129031 Br -5.35137278 0.45450740 -1.83932683 C 0.33122605 -4.62130881 -1.83988672 C 0.28759507 -2.16419481 -1.83804611 O 1.01260134 -5.72996076 -1.84039622 O 0.92914974 -1.03203385 -1.83712327 N 1.05891287 -3.26407965 -1.83893521 C 1.57399399 -3.62838252 -1.12514957 C 3.08071199 -3.62837254 -1.12514612 H 1.17948717 -4.27980764 -1.94217740 H 1.17955930 -4.01044578 -0.15251671 C 3.63831174 -5.02052858 -0.91553627 H 3.45790550 -3.21869896 -2.09936400 H 3.45429873 -2.96749974 -0.29876978 H 3.26113722 -5.43019099 0.05866172 H 3.26107908 -5.69885670 -1.72592104 C 5.17831173 -5.02049996 -0.91560271 C 5.70267828 -6.43302920 -0.91566771 H 5.53101462 -4.46878988 -0.01075937 H 5.53083807 -4.46885534 -1.82057737 C 7.21657322 -6.46580482 -0.91591200 H 5.31833417 -6.97809461 -0.01323148 H 5.33523947 -6.96789417 -1.83115991 C 7.74091909 -7.87835880 -0.91591200 H 7.60091082 -5.92076208 -1.81833023 H 7.38823054 -8.42993137 -0.01095733 H 7.38790750 -8.43005335 -1.82066633 C 9.28091904 -7.87862368 -0.91618393 C 9.80501907 -9.29117083 -0.90105663 H 9.63384842 -7.31723619 -0.01740156 H 9.63342701 -7.33685638 -1.82711316 C 11.31890776 -9.32423498 -0.90114849 H 9.42069423 -9.82638068 0.00726747 H 9.43735552 -9.83582644 -1.81066729 C 11.84298712 -10.73680617 -0.88595592 H 11.70322609 -8.78904761 -1.80945434 H 11.70371427 -8.76947247 -0.00486756 H 11.49031694 -11.27850160 0.02495257 H 11.48974905 -11.29817710 -1.78464941 C 13.38298694 -10.73736673 -0.88643016 H 13.74010764 -10.22362319 -0.01842533 H 13.73928944 -11.74624264 -0.87557010 H 13.73956318 -10.24262384 -1.76562459 N -10.73953351 -3.42495964 -1.84334104 C -11.62808949 -3.62330649 -2.99747569 C -13.07025626 -3.53571554 -2.57006257 H -11.40886977 -4.62355110 -3.44354545 H -11.39468488 -2.84176945 -3.76055359 C -14.01147458 -3.73613263 -3.73920467 H -13.27916711 -4.31119639 -1.78635755 H -13.26706677 -2.52488612 -2.12429662 C -15.45364907 -3.64860011 -3.31174923 H -13.80257801 -2.96066608 -4.52288795 H -13.81675543 -4.73741247 -4.20683712 H -15.68689808 -4.43010365 -2.54859028 H -15.67267051 -2.64840321 -2.86543073 C -16.38474941 -3.85615684 -4.52070430 C -17.82684299 -3.76982145 -4.09278909 H -16.16500435 -4.85594182 -4.96754532 H -16.15209545 -3.07392843 -5.28330287 C -18.76828613 -3.97003831 -5.26178448 H -18.03500089 -4.54599198 -3.30956662 H -18.02418594 -2.75943661 -3.64625127 C -20.21038738 -3.88376138 -4.83382698 H -18.56014249 -3.19388210 -6.04498521 H -18.57304754 -4.97085956 -5.73018143 H -20.44288573 -4.66595625 -4.07114738 H -20.42993405 -2.88402415 -4.38673732 C -21.14171998 -4.09108315 -6.04264345 C -22.58373699 -4.00564156 -5.61429100 H -20.92163864 -5.09052305 -6.49009053 H -20.90963034 -3.30833158 -6.80487708 C -23.52540494 -4.20565005 -6.78314098 H -22.79132777 -4.78233532 -4.83143679 H -22.78142116 -2.99559140 -5.16714738 C -24.96742957 -4.12026694 -6.35474627 H -23.31782841 -3.42897063 -7.56597346 H -23.32983542 -5.20612564 -7.25213793 H -25.64291618 -4.27042770 -7.23116996 H -25.19936360 -4.90298494 -5.59243164 H -25.18731244 -3.12087484 -5.90705063 H 7.58329133 -5.94600660 -0.05554717 C -6.13313642 -5.96516455 -1.84073548 H -5.52792830 -6.84756079 -1.84085735 C -3.38306142 -1.00034955 -1.83905648 H -3.98828433 -0.11796345 -1.83914707 1 5 2.0 14 1.0 109 1.0 2 3 1.0 6 1.0 109 2.0 3 4 2.0 7 1.0 4 5 1.0 12 1.0 5 23 1.0 6 9 1.0 15 2.0 7 8 1.0 10 2.0 8 9 1.0 111 2.0 9 18 2.0 10 11 1.0 28 1.0 11 12 2.0 13 1.0 12 26 1.0 13 14 15 16 1.0 27 1.0 16 17 2.0 19 1.0 17 18 1.0 29 1.0 18 22 1.0 19 20 21 1.0 22 2.0 111 1.0 21 22 30 1.0 23 24 2.0 70 1.0 24 25 26 2.0 26 70 1.0 27 28 29 31 2.0 33 1.0 30 32 2.0 33 1.0 31 32 33 34 1.0 34 35 1.0 36 1.0 37 1.0 35 38 1.0 39 1.0 40 1.0 36 37 38 41 1.0 42 1.0 43 1.0 39 40 41 42 43 44 1.0 45 1.0 46 1.0 44 47 1.0 48 1.0 49 1.0 45 46 47 50 1.0 51 1.0 108 1.0 48 49 50 52 1.0 53 1.0 54 1.0 51 52 53 54 55 1.0 56 1.0 57 1.0 55 58 1.0 59 1.0 60 1.0 56 57 58 61 1.0 62 1.0 63 1.0 59 60 61 64 1.0 65 1.0 66 1.0 62 63 64 65 66 67 1.0 68 1.0 69 1.0 67 68 69 70 71 1.0 71 72 1.0 73 1.0 74 1.0 72 75 1.0 76 1.0 77 1.0 73 74 75 78 1.0 79 1.0 80 1.0 76 77 78 81 1.0 82 1.0 83 1.0 79 80 81 82 83 84 1.0 85 1.0 86 1.0 84 87 1.0 88 1.0 89 1.0 85 86 87 90 1.0 91 1.0 92 1.0 88 89 90 93 1.0 94 1.0 95 1.0 91 92 93 94 95 96 1.0 97 1.0 98 1.0 96 99 1.0 100 1.0 101 1.0 97 98 99 102 1.0 103 1.0 104 1.0 100 101 102 105 1.0 106 1.0 107 1.0 103 104 105 106 107 108 109 110 1.0 110 111 112 1.0 112 |
新蟲 (小有名氣)
木蟲 (著名寫手)
至尊木蟲 (著名寫手)

新蟲 (小有名氣)
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