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erylingjet

铁杆木虫 (著名写手)

应助: 0 (幼儿园)
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金币: 9933.4
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在线: 241.5小时
虫号: 415302
注册: 2007-06-28
性别: GG
专业: 计算化学

[交流] 【求助】高斯优化出错,请教

Restarting incremental Fock formation.
Matrix for removal  5 Erem= -328.471819560144    Crem= 0.000D+00
Matrix for removal  3 Erem= -334.368718486654    Crem= 0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Restarting incremental Fock formation.
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Restarting incremental Fock formation.
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Matrix for removal 17 Erem= -341.374561622306    Crem= 0.000D+00
Matrix for removal 17 Erem= -341.374838699617    Crem= 0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Matrix for removal 16 Erem= -341.375210015300    Crem= 0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Matrix for removal 18 Erem= -341.375308550729    Crem= 0.000D+00
Matrix for removal 19 Erem= -341.375351916213    Crem= 0.000D+00
Restarting incremental Fock formation.
Rare condition: small coef for last iteration:  0.000D+00
Matrix for removal 19 Erem= -341.375366230529    Crem= 0.000D+00
Matrix for removal 19 Erem= -341.375341165845    Crem= 0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Matrix for removal 19 Erem= -341.375413218694    Crem= 0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Matrix for removal 19 Erem= -341.375336493150    Crem= 0.000D+00
Matrix for removal 19 Erem= -341.375175718442    Crem= 0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Matrix for removal 18 Erem= -341.375536000631    Crem= 0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Matrix for removal 17 Erem= -341.374828221795    Crem= 0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Restarting incremental Fock formation.
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Matrix for removal 18 Erem= -341.374802001906    Crem= 0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Matrix for removal 18 Erem= -341.374879760158    Crem= 0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Matrix for removal 15 Erem= -341.375410078243    Crem= 0.000D+00
Matrix for removal 18 Erem= -341.375532606970    Crem= 0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Matrix for removal 18 Erem= -341.375636593021    Crem= 0.000D+00
Matrix for removal 15 Erem= -341.375780774726    Crem= 0.000D+00
Matrix for removal 15 Erem= -341.375785260097    Crem= 0.000D+00
Matrix for removal 17 Erem= -341.375876472759    Crem= 0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Matrix for removal 15 Erem= -341.375907539223    Crem= 0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Matrix for removal 16 Erem= -341.376052154211    Crem= 0.000D+00
Matrix for removal 19 Erem= -341.375879968584    Crem= 0.000D+00
Restarting incremental Fock formation.
Rare condition: small coef for last iteration:  0.000D+00
Matrix for removal 18 Erem= -341.376139925816    Crem= 0.000D+00
Matrix for removal 18 Erem= -341.375212876222    Crem= 0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Matrix for removal 18 Erem= -341.375412709455    Crem= 0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Matrix for removal 19 Erem= -341.375546497064    Crem= 0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Matrix for removal 19 Erem= -341.375430967221    Crem= 0.000D+00
Matrix for removal 19 Erem= -341.375350416313    Crem= 0.000D+00
Matrix for removal 19 Erem= -341.375627257913    Crem= 0.000D+00
Matrix for removal 18 Erem= -341.375706959684    Crem= 0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Matrix for removal 18 Erem= -341.375818088295    Crem= 0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Matrix for removal 19 Erem= -341.375381290794    Crem= 0.000D+00
Matrix for removal 19 Erem= -341.375275291235    Crem= 0.000D+00

优化过程中出现这些东西,然后就死掉了,大家看有什么好办法吗?