Gaussian过渡态优化报错，计算意外停止

-ZQ- · 发表于 Post on 2024-4-11 15:48:09

在gaussian过渡态优化报错，计算意外停止，不知道是什么原因，还望各位老师帮忙解决，下面是输入文件的开头

#b3lyp/def2TZVP em=gd3bj opt=(ts,calcfc,noeigen,recalc=10) freq

Title Card Required

0 2

以下是log输出文件的最后一部分

Stoichiometry C12H18O4PS2(2)
Framework group  C1[X(C12H18O4PS2)]
Deg. of freedom 105
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       6          0    -2.879607 1.088881 -0.888650
   2       6          0    -1.795839 -0.282840 0.791303
   3       6          0    -2.475658 0.405482 1.776337
   4       6          0    -3.360153 1.435166 1.446946
   5       6          0    -3.556412 1.767905 0.104841
   6       6          0    -1.972551 0.040764 -0.579223
   7       6          0    -1.288995 -0.611267 -1.625813
   8       1          0    -3.028185 1.356398 -1.928026
   9       1          0    -1.106357 -1.065144 1.072247
   10       1          0    -2.316292 0.144713 2.815585
   11       1          0    -4.238162 2.567104 -0.159023
   12       1          0    -1.480486 -0.269930 -2.636515
   13       6          0    -0.294243 -1.680583 -1.471906
   14       16          0       1.472130 -1.127557 -1.838144
   15       15          0       2.010412 -0.019210 -0.169454
   16       16          0       3.869057 0.520542 -0.310183
   17       8          0       1.608660 -0.968271 1.037812
   18       8          0       0.974535 1.168537 0.042000
   19       6          0       1.615612 -0.497624 2.420535
   20       6          0       0.882268 2.309439 -0.849061
   21       6          0       0.115754 3.392842 -0.135316
   22       6          0       1.225156 -1.655807 3.299874
   23       1          0       2.617923 -0.135051 2.652405
   24       1          0       0.909185 0.327512 2.502484
   25       1          0       1.890904 2.634615 -1.107477
   26       1          0       0.371228 1.982982 -1.755721
   27       1          0       0.008119 4.254123 -0.798069
   28       1          0    -0.879700 3.046587 0.144594
   29       1          0       0.645217 3.713427 0.763705
   30       1          0       1.227178 -1.330100 4.342253
   31       1          0       0.224044 -2.013883 3.053796
   32       1          0       1.931505 -2.481060 3.195159
   33       1          0    -0.280137 -2.150510 -0.493690
   34       1          0    -0.421614 -2.457266 -2.227765
   35       1          0    -3.887521 1.971481 2.225322
   36       8          0    -2.799286 -1.972145 -1.099478
   37       8          0    -2.920663 -2.524340 -0.041012
---------------------------------------------------------------------
Rotational constants (GHZ):          0.3942314          0.2224682          0.2119664
Standard basis: def2TZVP (5D, 7F)
There are 810 symmetry adapted cartesian basis functions of A symmetry.
There are 715 symmetry adapted basis functions of A symmetry.
715 basis functions,  1167 primitive gaussians, 810 cartesian basis functions
85 alpha electrons    84 beta electrons
   nuclear repulsion energy    2056.9488520158 Hartrees.
NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Nuclear repulsion after empirical dispersion term =    2056.8570815788 Hartrees.
One-electron integrals computed using PRISM.
1 Symmetry operations used in ECPInt.
ECPInt:  NShTT= 41328 NPrTT=  130309 LenC2= 37459 LenP2D= 82813.
LDataN:  DoStor=T MaxTD1= 6 Len=  172
NBasis= 715 RedAO= T EigKep=  6.40D-06  NBF= 715
NBsUse= 715 1.00D-06 EigRej= -1.00D+00 NBFU= 715
ExpMin= 9.04D-02 ExpMax= 6.07D+04 ExpMxC= 2.07D+03 IAcc=3 IRadAn=       5 AccDes= 0.00D+00
Harris functional with IExCor=  402 and IRadAn=    5 diagonalized for initial guess.
HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=       5 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
FoFCou: FMM=F IPFlag=          0 FMFlag=    100000 FMFlg1=          0
      NFxFlg=          0 DoJE=T BraDBF=F KetDBF=T FulRan=T
      wScrn=  0.000000 ICntrl=    500 IOpCl=  0 I1Cent= 200000004 NGrid=          0
      NMat0= 1 NMatS0=    1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on          energy=1.00D-06.
No special actions if energy rises.
Integral accuracy reduced to 1.0D-05 until final iterations.
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Problem detected with inexpensive integrals.
Switching to full accuracy and repeating last cycle.
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.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
>>>>>>>>>> Convergence criterion not met.
SCF Done:  E(UB3LYP) =  -1907.12243816    A.U. after  129 cycles
         NFock=128  Conv=0.11D-03    -V/T= 2.0029
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.9810 S= 0.6095
<L.S>=  0.00000000000
Annihilation of the first spin contaminant:
S**2 before annihilation    0.9810, after    0.7557
Convergence failure -- run terminated.
Error termination via Lnk1e in /mnt/app/g16avx2/g16/l502.exe at Thu Apr 11 11:33:14 2024.
Job cpu time:    0 days  8 hours 24 minutes 49.0 seconds.
Elapsed time:    0 days  1 hours  4 minutes  1.4 seconds.
File lengths (MBytes):  RWF= 488 Int=    0 D2E=    0 Chk=    17 Scr=    1
Error: segmentation violation
rax 0x0000000000000000, rbx 0x0000000041a45b58, rcx 0x0000148bc7328127
rdx 0x000000000000000f, rsp 0x00007ffe55ad5ab8, rbp 0x000000000326cd30
rsi 0x000000000000000b, rdi 0x0000000000004f0d, r8  0x00000000018a23d0
r9  0x00007ffe55ad5294, r10 0x0000148bc72e4468, r11 0x0000000000000206
r12 0x00007ffe55ad5b70, r13 0x00007ffe55ad5be8, r14 0x00007ffe55ad5be0
r15 0x0000000041a45b78
  /lib64/libpthread.so.0(+0x16910) [0x148bc7638910]
  /lib64/libc.so.6(kill+0x9) [0x148bc7328127]

sobereva · 发表于 Post on 2024-4-12 05:40:49

-ZQ- 发表于 2024-4-11 17:32
请问#p是这样添加吗

#P b3lyp/def2TZVP em=gd3bj opt=(ts,calcfc,noeigen,recalc=10) freq

显然是，手册里也都明确说了
这种常识性知识都没有的话建议系统学一遍扫扫盲
北京科音初级量子化学培训班（http://www.keinsci.com/workshop/KEQC_content.html）

另外，opt freq目的用def2TZVP严重浪费，6-311G*足矣，看
谈谈量子化学中基组的选择
http://sobereva.com/336（http://bbs.keinsci.com/thread-3545-1-1.html）
浅谈为什么优化和振动分析不需要用大基组
http://sobereva.com/387（http://bbs.keinsci.com/thread-6600-1-1.html）

-ZQ- · 发表于 Post on 2024-4-11 17:32:18

Kamistry 发表于 2024-4-11 17:19
文章为什么不看？

请问#p是这样添加吗

#P b3lyp/def2TZVP em=gd3bj opt=(ts,calcfc,noeigen,recalc=10) freq

Kamistry · 发表于 Post on 2024-4-11 17:19:15

Gaussian中对应SCF不收敛的错误提示是L502出错，并伴随Convergence criterion not met和Convergence failure -- run terminated.的具体提示（但从G16 B.01开始，仅提示Convergence criterion not met而不报错中断）。

文章为什么不看？

-ZQ- · 发表于 Post on 2024-4-11 17:11:19

Kamistry 发表于 2024-4-11 15:58
SCF不收敛，看http://sobereva.com/61。另外建议用#p输出更详细的信息。

请问会有其他的原因吗，好像不是SCF不收敛，只计算了一步就停住了

我把前面一部分输出补上，如下
# opt=(calcfc,ts,noeigen,recalc=10) freq b3lyp def2tzvp em=gd3bj
----------------------------------------------------------------
1/5=1,10=4,11=1,18=20,26=3,38=1,71=10/1,3;
2/9=110,12=2,17=6,18=5,40=1/2;
3/5=44,7=101,11=2,25=1,30=1,71=2,74=-5,124=41,140=1/1,2,3;
4//1;
5/5=2,38=5/2;
8/6=4,10=90,11=11/1;
11/6=1,8=1,9=11,15=111,16=1/1,2,10;
10/6=1,13=1/2;
6/7=2,8=2,9=2,10=2,28=1/1;
7/10=1,25=1/1,2,3,16;
1/5=1,10=4,11=1,18=20,26=3,71=10/3(3);
2/9=110/2;
7/9=1,25=1,44=-1/16;
99//99;
2/9=110/2;
3/5=44,7=101,11=2,25=1,30=1,71=2,74=-5,124=41,140=1/1,2,3;
4/5=5,16=3,69=1/1;
5/5=2,38=5/2;
8/6=4,10=90,11=11/1;
11/6=1,8=1,9=11,15=111,16=1/1,2,10;
10/6=1,13=1/2;
7/10=1,25=1/1,2,3,16;
1/5=1,11=1,18=20,26=3,71=10/3(-8);
2/9=110/2;
6/7=2,8=2,9=2,10=2,19=2,28=1/1;
7/9=1,25=1,44=-1/16;
99/9=1/99;
-------------------
Title Card Required
-------------------
Symbolic Z-matrix:
Charge =  0 Multiplicity = 2
C                   3.20566  -1.10962  -0.31364
C                   1.91582 0.91737  -0.63923
C                   2.79031 1.59379 0.18779
C                   3.87596 0.93542 0.77003
C                   4.07546  -0.42198 0.50903
C                   2.09271  -0.46364  -0.91454
C                   1.22002  -1.2109 -1.7317
H                   3.35919  -2.16475  -0.50617
H                   1.07564 1.44513  -1.06572
H                   2.62791 2.64575 0.38889
H                   4.91305  -0.94076 0.95895
H                   1.43422  -2.26587  -1.85767
C                   0.00885  -0.70426  -2.38976
S                   -1.59187  -1.33131  -1.61223
P                   -1.76321  -0.2378 0.14208
S                   -3.44481  -0.65566 1.01575
O                   -1.53637 1.25682  -0.34194
O                   -0.46492  -0.45057 1.0352
C                   -1.35901 2.35326 0.60667
C                   -0.15048  -1.7048 1.69263
C                   0.88793  -1.42589 2.7484
C                   -1.20998 3.62451  -0.18629
H                   -2.23278 2.38473 1.25888
H                   -0.47327 2.1449 1.20555
H                   -1.06486  -2.11194 2.12623
H                   0.22021  -2.39462 0.93335
H                   1.16266  -2.36189 3.23938
H                   1.78563  -0.99143 2.30731
H                   0.49758  -0.74168 3.50393
H                   -1.08008 4.46232 0.50207
H                   -0.33704 3.57816  -0.83962
H                   -2.09686 3.8119 -0.79397
H                   -0.0656 0.37763  -2.4335
H                   -0.09182  -1.09983  -3.40178
H                   4.55564 1.47239 1.41912
O                   2.38852  -0.13882  -3.10838
O                   2.43008 1.05453  -3.22748

Add virtual bond connecting atoms O36       and C6       Dist= 4.23D+00.
Add virtual bond connecting atoms O36       and C7       Dist= 3.97D+00.

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
                        ----------------------------
                        ! Initial Parameters !
                        ! (Angstroms and Degrees)  !
--------------------------                         --------------------------
! Name  Definition             Value       Derivative Info.             !
--------------------------------------------------------------------------------
! R1 R(1,5)                1.3806       calculate D2E/DX2 analytically  !
! R2 R(1,6)                1.4202       calculate D2E/DX2 analytically  !
! R3 R(1,8)                1.0835       calculate D2E/DX2 analytically  !
! R4 R(2,3)                1.3807       calculate D2E/DX2 analytically  !
! R5 R(2,6)                1.4193       calculate D2E/DX2 analytically  !
! R6 R(2,9)                1.08          calculate D2E/DX2 analytically  !
! R7 R(3,4)                1.3968       calculate D2E/DX2 analytically  !
! R8 R(3,10)                1.0833       calculate D2E/DX2 analytically  !
! R9 R(4,5)                1.3966       calculate D2E/DX2 analytically  !
! R10 R(4,35)                1.0824       calculate D2E/DX2 analytically  !
! R11 R(5,11)                1.0831       calculate D2E/DX2 analytically  !
! R12 R(6,7)                1.4099       calculate D2E/DX2 analytically  !
! R13 R(6,36)                2.2374       calculate D2E/DX2 analytically  !
! R14 R(7,12)                1.0838       calculate D2E/DX2 analytically  !
! R15 R(7,13)                1.4686       calculate D2E/DX2 analytically  !
! R16 R(7,36)                2.1          calculate D2E/DX2 analytically  !
! R17 R(13,14)             1.8868       calculate D2E/DX2 analytically  !
! R18 R(13,33)             1.0853       calculate D2E/DX2 analytically  !
! R19 R(13,34)             1.0912       calculate D2E/DX2 analytically  !
! R20 R(14,15)             2.0743       calculate D2E/DX2 analytically  !
! R21 R(15,16)             1.9405       calculate D2E/DX2 analytically  !
! R22 R(15,17)             1.5873       calculate D2E/DX2 analytically  !
! R23 R(15,18)             1.5901       calculate D2E/DX2 analytically  !
! R24 R(17,19)             1.4606       calculate D2E/DX2 analytically  !
! R25 R(18,20)             1.4506       calculate D2E/DX2 analytically  !
! R26 R(19,22)             1.5057       calculate D2E/DX2 analytically  !
! R27 R(19,23)             1.0908       calculate D2E/DX2 analytically  !
! R28 R(19,24)             1.0893       calculate D2E/DX2 analytically  !
! R29 R(20,21)             1.5069       calculate D2E/DX2 analytically  !
! R30 R(20,25)             1.0908       calculate D2E/DX2 analytically  !
! R31 R(20,26)             1.0908       calculate D2E/DX2 analytically  !
! R32 R(21,27)             1.0921       calculate D2E/DX2 analytically  !
! R33 R(21,28)             1.0905       calculate D2E/DX2 analytically  !
! R34 R(21,29)             1.0915       calculate D2E/DX2 analytically  !
! R35 R(22,30)             1.0921       calculate D2E/DX2 analytically  !
! R36 R(22,31)             1.0913       calculate D2E/DX2 analytically  !
! R37 R(22,32)             1.0913       calculate D2E/DX2 analytically  !
! R38 R(36,37)             1.2          calculate D2E/DX2 analytically  !
! A1 A(5,1,6)             121.2829       calculate D2E/DX2 analytically  !
! A2 A(5,1,8)             120.1084       calculate D2E/DX2 analytically  !
! A3 A(6,1,8)             118.6067       calculate D2E/DX2 analytically  !
! A4 A(3,2,6)             120.9289       calculate D2E/DX2 analytically  !
! A5 A(3,2,9)             119.3336       calculate D2E/DX2 analytically  !
! A6 A(6,2,9)             119.727       calculate D2E/DX2 analytically  !
! A7 A(2,3,4)             120.7344       calculate D2E/DX2 analytically  !
! A8 A(2,3,10)          119.4731       calculate D2E/DX2 analytically  !
! A9 A(4,3,10)          119.792       calculate D2E/DX2 analytically  !
! A10 A(3,4,5)             119.4216       calculate D2E/DX2 analytically  !
! A11 A(3,4,35)          120.2776       calculate D2E/DX2 analytically  !
! A12 A(5,4,35)          120.3007       calculate D2E/DX2 analytically  !
! A13 A(1,5,4)             120.3611       calculate D2E/DX2 analytically  !
! A14 A(1,5,11)          119.7459       calculate D2E/DX2 analytically  !
! A15 A(4,5,11)          119.8918       calculate D2E/DX2 analytically  !
! A16 A(1,6,2)             117.2698       calculate D2E/DX2 analytically  !
! A17 A(1,6,7)             119.2893       calculate D2E/DX2 analytically  !
! A18 A(1,6,36)          112.166       calculate D2E/DX2 analytically  !
! A19 A(2,6,7)             123.4374       calculate D2E/DX2 analytically  !
! A20 A(2,6,36)             93.7508       calculate D2E/DX2 analytically  !
! A21 A(6,7,12)          117.4471       calculate D2E/DX2 analytically  !
! A22 A(6,7,13)          125.97          calculate D2E/DX2 analytically  !
! A23 A(12,7,13)          116.5337       calculate D2E/DX2 analytically  !
! A24 A(12,7,36)          108.1043       calculate D2E/DX2 analytically  !
! A25 A(13,7,36)          89.3711       calculate D2E/DX2 analytically  !
! A26 A(7,13,14)          113.6013       calculate D2E/DX2 analytically  !
! A27 A(7,13,33)          114.7421       calculate D2E/DX2 analytically  !
! A28 A(7,13,34)          111.506       calculate D2E/DX2 analytically  !
! A29 A(14,13,33)          106.8393       calculate D2E/DX2 analytically  !
! A30 A(14,13,34)          100.57          calculate D2E/DX2 analytically  !
! A31 A(33,13,34)          108.5209       calculate D2E/DX2 analytically  !
! A32 A(13,14,15)          104.0872       calculate D2E/DX2 analytically  !
! A33 A(14,15,16)          109.8055       calculate D2E/DX2 analytically  !
! A34 A(14,15,17)          103.1024       calculate D2E/DX2 analytically  !
! A35 A(14,15,18)          109.6967       calculate D2E/DX2 analytically  !
! A36 A(16,15,17)          117.6376       calculate D2E/DX2 analytically  !
! A37 A(16,15,18)          115.2035       calculate D2E/DX2 analytically  !
! A38 A(17,15,18)          100.4037       calculate D2E/DX2 analytically  !
! A39 A(15,17,19)          121.7445       calculate D2E/DX2 analytically  !
! A40 A(15,18,20)          123.178       calculate D2E/DX2 analytically  !
! A41 A(17,19,22)          107.6842       calculate D2E/DX2 analytically  !
! A42 A(17,19,23)          108.2223       calculate D2E/DX2 analytically  !
! A43 A(17,19,24)          108.1922       calculate D2E/DX2 analytically  !
! A44 A(22,19,23)          111.7045       calculate D2E/DX2 analytically  !
! A45 A(22,19,24)          111.7499       calculate D2E/DX2 analytically  !
! A46 A(23,19,24)          109.155       calculate D2E/DX2 analytically  !
! A47 A(18,20,21)          107.8711       calculate D2E/DX2 analytically  !
! A48 A(18,20,25)          108.734       calculate D2E/DX2 analytically  !
! A49 A(18,20,26)          107.7584       calculate D2E/DX2 analytically  !
! A50 A(21,20,25)          111.6067       calculate D2E/DX2 analytically  !
! A51 A(21,20,26)          111.7505       calculate D2E/DX2 analytically  !
! A52 A(25,20,26)          108.9974       calculate D2E/DX2 analytically  !
! A53 A(20,21,27)          109.251       calculate D2E/DX2 analytically  !
! A54 A(20,21,28)          110.9548       calculate D2E/DX2 analytically  !
! A55 A(20,21,29)          110.766       calculate D2E/DX2 analytically  !
! A56 A(27,21,28)          108.4346       calculate D2E/DX2 analytically  !
! A57 A(27,21,29)          108.423       calculate D2E/DX2 analytically  !
! A58 A(28,21,29)          108.9443       calculate D2E/DX2 analytically  !
! A59 A(19,22,30)          109.1196       calculate D2E/DX2 analytically  !
! A60 A(19,22,31)          111.0132       calculate D2E/DX2 analytically  !
! A61 A(19,22,32)          110.965       calculate D2E/DX2 analytically  !
! A62 A(30,22,31)          108.3474       calculate D2E/DX2 analytically  !
! A63 A(30,22,32)          108.4167       calculate D2E/DX2 analytically  !
! A64 A(31,22,32)          108.9045       calculate D2E/DX2 analytically  !
! A65 A(6,36,37)          104.2566       calculate D2E/DX2 analytically  !
! A66 A(7,36,37)          126.3005       calculate D2E/DX2 analytically  !
! D1 D(6,1,5,4)             0.0424       calculate D2E/DX2 analytically  !
! D2 D(6,1,5,11)          179.6449       calculate D2E/DX2 analytically  !
! D3 D(8,1,5,4)          -179.4457       calculate D2E/DX2 analytically  !
! D4 D(8,1,5,11)          0.1568       calculate D2E/DX2 analytically  !
! D5 D(5,1,6,2)             0.2755       calculate D2E/DX2 analytically  !
! D6 D(5,1,6,7)          -179.0694       calculate D2E/DX2 analytically  !
! D7 D(5,1,6,36)          107.102       calculate D2E/DX2 analytically  !
! D8 D(8,1,6,2)          179.7712       calculate D2E/DX2 analytically  !
! D9 D(8,1,6,7)             0.4262       calculate D2E/DX2 analytically  !
! D10 D(8,1,6,36)          -73.4024       calculate D2E/DX2 analytically  !
! D11 D(6,2,3,4)             0.2879       calculate D2E/DX2 analytically  !
! D12 D(6,2,3,10)       -179.4576       calculate D2E/DX2 analytically  !
! D13 D(9,2,3,4)          179.1006       calculate D2E/DX2 analytically  !
! D14 D(9,2,3,10)          -0.6449       calculate D2E/DX2 analytically  !
! D15 D(3,2,6,1)          -0.4393       calculate D2E/DX2 analytically  !
! D16 D(3,2,6,7)          178.876       calculate D2E/DX2 analytically  !
! D17 D(3,2,6,36)       -117.773       calculate D2E/DX2 analytically  !
! D18 D(9,2,6,1)          -179.2474       calculate D2E/DX2 analytically  !
! D19 D(9,2,6,7)             0.068       calculate D2E/DX2 analytically  !
! D20 D(9,2,6,36)          63.419       calculate D2E/DX2 analytically  !
! D21 D(2,3,4,5)             0.0433       calculate D2E/DX2 analytically  !
! D22 D(2,3,4,35)       -179.8568       calculate D2E/DX2 analytically  !
! D23 D(10,3,4,5)          179.7879       calculate D2E/DX2 analytically  !
! D24 D(10,3,4,35)          -0.1122       calculate D2E/DX2 analytically  !
! D25 D(3,4,5,1)          -0.2078       calculate D2E/DX2 analytically  !
! D26 D(3,4,5,11)       -179.8098       calculate D2E/DX2 analytically  !
! D27 D(35,4,5,1)          179.6922       calculate D2E/DX2 analytically  !
! D28 D(35,4,5,11)          0.0903       calculate D2E/DX2 analytically  !
! D29 D(1,6,7,12)          0.7227       calculate D2E/DX2 analytically  !
! D30 D(1,6,7,13)          178.0718       calculate D2E/DX2 analytically  !
! D31 D(2,6,7,12)       -178.5795       calculate D2E/DX2 analytically  !
! D32 D(2,6,7,13)          -1.2304       calculate D2E/DX2 analytically  !
! D33 D(1,6,36,37)       -114.6432       calculate D2E/DX2 analytically  !
! D34 D(2,6,36,37)          6.858       calculate D2E/DX2 analytically  !
! D35 D(6,7,13,14)       -107.8448       calculate D2E/DX2 analytically  !
! D36 D(6,7,13,33)          15.4833       calculate D2E/DX2 analytically  !
! D37 D(6,7,13,34)       139.3674       calculate D2E/DX2 analytically  !
! D38 D(12,7,13,14)       69.5258       calculate D2E/DX2 analytically  !
! D39 D(12,7,13,33)       -167.1461       calculate D2E/DX2 analytically  !
! D40 D(12,7,13,34)       -43.262       calculate D2E/DX2 analytically  !
! D41 D(36,7,13,14)       179.5167       calculate D2E/DX2 analytically  !
! D42 D(36,7,13,33)       -57.1552       calculate D2E/DX2 analytically  !
! D43 D(36,7,13,34)       66.7289       calculate D2E/DX2 analytically  !
! D44 D(12,7,36,37)       -178.1354       calculate D2E/DX2 analytically  !
! D45 D(13,7,36,37)       64.0617       calculate D2E/DX2 analytically  !
! D46 D(7,13,14,15)       75.2408       calculate D2E/DX2 analytically  !
! D47 D(33,13,14,15)       -52.3083       calculate D2E/DX2 analytically  !
! D48 D(34,13,14,15)    -165.5173       calculate D2E/DX2 analytically  !
! D49 D(13,14,15,16)       175.5421       calculate D2E/DX2 analytically  !
! D50 D(13,14,15,17)       49.3821       calculate D2E/DX2 analytically  !
! D51 D(13,14,15,18)       -56.8933       calculate D2E/DX2 analytically  !
! D52 D(14,15,17,19)    -169.9995       calculate D2E/DX2 analytically  !
! D53 D(16,15,17,19)       69.032       calculate D2E/DX2 analytically  !
! D54 D(18,15,17,19)       -56.7605       calculate D2E/DX2 analytically  !
! D55 D(14,15,18,20)       -69.5858       calculate D2E/DX2 analytically  !
! D56 D(16,15,18,20)       54.9022       calculate D2E/DX2 analytically  !
! D57 D(17,15,18,20)    -177.677       calculate D2E/DX2 analytically  !
! D58 D(15,17,19,22)    -178.3929       calculate D2E/DX2 analytically  !
! D59 D(15,17,19,23)       -57.4875       calculate D2E/DX2 analytically  !
! D60 D(15,17,19,24)       60.6646       calculate D2E/DX2 analytically  !
! D61 D(15,18,20,21)    -163.4154       calculate D2E/DX2 analytically  !
! D62 D(15,18,20,25)       -42.2241       calculate D2E/DX2 analytically  !
! D63 D(15,18,20,26)       75.781       calculate D2E/DX2 analytically  !
! D64 D(17,19,22,30)       179.7509       calculate D2E/DX2 analytically  !
! D65 D(17,19,22,31)       -60.905       calculate D2E/DX2 analytically  !
! D66 D(17,19,22,32)       60.3509       calculate D2E/DX2 analytically  !
! D67 D(23,19,22,30)       61.0546       calculate D2E/DX2 analytically  !
! D68 D(23,19,22,31)    -179.6014       calculate D2E/DX2 analytically  !
! D69 D(23,19,22,32)       -58.3455       calculate D2E/DX2 analytically  !
! D70 D(24,19,22,30)       -61.5631       calculate D2E/DX2 analytically  !
! D71 D(24,19,22,31)       57.781       calculate D2E/DX2 analytically  !
! D72 D(24,19,22,32)       179.0369       calculate D2E/DX2 analytically  !
! D73 D(18,20,21,27)    -178.3995       calculate D2E/DX2 analytically  !
! D74 D(18,20,21,28)       -58.8999       calculate D2E/DX2 analytically  !
! D75 D(18,20,21,29)       62.2317       calculate D2E/DX2 analytically  !
! D76 D(25,20,21,27)       62.2162       calculate D2E/DX2 analytically  !
! D77 D(25,20,21,28)    -178.2843       calculate D2E/DX2 analytically  !
! D78 D(25,20,21,29)       -57.1527       calculate D2E/DX2 analytically  !
! D79 D(26,20,21,27)       -60.1265       calculate D2E/DX2 analytically  !
! D80 D(26,20,21,28)       59.373       calculate D2E/DX2 analytically  !
! D81 D(26,20,21,29)    -179.4954       calculate D2E/DX2 analytically  !
--------------------------------------------------------------------------------
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04
Number of steps in this run= 195 maximum allowed number of steps= 222.
Search for a saddle point of order  1.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                        Input orientation:
---------------------------------------------------------------------
Center    Atomic    Atomic          Coordinates (Angstroms)
Number    Number    Type          X          Y          Z
---------------------------------------------------------------------
   1       6          0       3.205661 -1.109621 -0.313638
   2       6          0       1.915820 0.917375 -0.639233
   3       6          0       2.790308 1.593787 0.187791
   4       6          0       3.875955 0.935423 0.770034
   5       6          0       4.075455 -0.421984 0.509026
   6       6          0       2.092705 -0.463641 -0.914541
   7       6          0       1.220015 -1.210903 -1.731704
   8       1          0       3.359190 -2.164752 -0.506175
   9       1          0       1.075640 1.445128 -1.065716
   10       1          0       2.627914 2.645748 0.388890
   11       1          0       4.913046 -0.940762 0.958954
   12       1          0       1.434224 -2.265865 -1.857674
   13       6          0       0.008849 -0.704258 -2.389764
   14       16          0    -1.591867 -1.331308 -1.612229
   15       15          0    -1.763207 -0.237797 0.142076
   16       16          0    -3.444810 -0.655659 1.015747
   17       8          0    -1.536366 1.256822 -0.341939
   18       8          0    -0.464919 -0.450572 1.035201
   19       6          0    -1.359008 2.353259 0.606666
   20       6          0    -0.150482 -1.704796 1.692628
   21       6          0       0.887932 -1.425886 2.748395
   22       6          0    -1.209982 3.624512 -0.186295
   23       1          0    -2.232781 2.384726 1.258879
   24       1          0    -0.473273 2.144902 1.205553
   25       1          0    -1.064862 -2.111938 2.126229
   26       1          0       0.220206 -2.394622 0.933354
   27       1          0       1.162659 -2.361885 3.239376
   28       1          0       1.785633 -0.991431 2.307314
   29       1          0       0.497580 -0.741680 3.503930
   30       1          0    -1.080079 4.462323 0.502065
   31       1          0    -0.337043 3.578158 -0.839616
   32       1          0    -2.096856 3.811899 -0.793975
   33       1          0    -0.065604 0.377629 -2.433498
   34       1          0    -0.091825 -1.099827 -3.401778
   35       1          0       4.555640 1.472395 1.419118
   36       8          0       2.388517 -0.138825 -3.108385
   37       8          0       2.430081 1.054527 -3.227480
---------------------------------------------------------------------
                  Distance matrix (angstroms):
                  1       2       3       4       5
   1  C 0.000000
   2  C 2.424544 0.000000
   3  C 2.780713 1.380663 0.000000
   4  C 2.409532 2.414226 1.396810 0.000000
   5  C 1.380638 2.788621 2.412079 1.396596 0.000000
   6  C 1.420227 1.419256 2.436144 2.824031 2.441224
   7  C 2.442122 2.491426 3.743871 4.233134 3.714405
   8  H 1.083487 3.405955 3.864173 3.392173 2.140306
   9  H 3.410184 1.079960 2.129194 3.386966 3.868438
10  H 3.863953 2.133398 1.083252 2.151299 3.394229
11  H 2.136157 3.871723 3.394797 2.152050 1.083109
12  H 2.618957 3.442318 4.573817 4.807821 3.997157
13  C 3.833305 3.054602 4.434108 5.256176 5.001994
14  S 4.975114 4.278687 5.567738 6.380464 6.119243
15  P 5.065314 3.934477 4.908288 5.794042 5.853080
16  S 6.797213 5.826641 6.679986 7.495700 7.540939
17  O 5.299781 3.481551 4.371987 5.534709 5.919043
18  O 3.965712 3.216042 3.936243 4.564481 4.570850
19  C 5.802991 3.786625 4.238995 5.426029 6.102860
20  C 3.955127 4.072218 4.668343 4.902462 4.572206
21  C 3.853302 4.245403 4.392511 4.291617 4.022797
22  C 6.475039 4.159854 4.501789 5.832025 6.692791
23  H 6.652813 4.792373 5.196560 6.297309 6.945052
24  H 5.141441 3.258500 3.462734 4.535229 5.269249
25  H 5.019458 5.070403 5.687906 5.961321 5.647490
26  H 3.481258 4.039488 4.802988 4.947765 4.351356
27  H 4.285549 5.134628 5.254403 4.932734 4.438739
28  H 2.983260 3.513208 3.490717 3.231941 2.966714
29  H 4.694988 4.682912 4.659161 4.658356 4.676841
30  H 7.076687 4.779605 4.827749 6.088769 7.101833
31  H 5.899379 3.492179 3.843646 5.227272 6.106563
32  H 7.250432 4.950130 5.456029 6.811366 7.597434
33  H 4.172157 2.727041 4.062811 5.109759 5.142587
34  H 4.517756 3.966283 5.333597 6.106516 5.755005
35  H 3.389940 3.393156 2.155760 1.082414 2.155810
36  O 3.069329 2.726850 3.745418 4.290526 4.001450
37  O 3.711542 2.642404 3.476298 4.252630 4.341523
                  6       7       8       9       10
   6  C 0.000000
   7  C 1.409874 0.000000
   8  H 2.159751 2.643448 0.000000
   9  H 2.168104 2.742059 4.308007 0.000000
10  H 3.413749 4.620915 4.947405 2.442728 0.000000
11  H 3.419350 4.577237 2.461549 4.951509 4.290671
12  H 2.138015 1.083835 2.354202 3.811463 5.531355
13  C 2.564495 1.468555 4.111658 2.740622 5.079661
14  S 3.849115 2.816993 5.141104 3.888813 6.134167
15  P 4.004435 3.654805 5.511110 3.514264 5.259058
16  S 5.867449 5.442185 7.133584 5.401876 6.940477
17  O 4.056849 3.952056 5.974999 2.716963 4.450220
18  O 3.216070 3.327592 4.465206 3.221933 4.423859
19  C 4.707793 4.982227 6.626630 3.090158 4.003564
20  C 3.656458 3.721323 4.167024 4.362781 5.324138
21  C 3.974229 4.497531 4.152742 4.777593 5.017271
22  C 5.305759 5.628003 7.382089 3.278287 4.002282
23  H 5.616652 5.813255 7.421813 4.151173 4.944833
24  H 4.228893 4.770339 6.015888 2.836808 3.245789
25  H 4.683310 4.573420 5.148260 5.236696 6.268215
26  H 3.263381 3.082749 3.460969 4.412678 5.612382
27  H 4.660831 5.102910 4.346581 5.747585 5.945471
28  H 3.279208 4.084331 3.430522 4.221166 4.197482
29  H 4.705807 5.306029 5.127854 5.098818 5.071140
30  H 6.028138 6.516567 8.040011 4.025982 4.130613
31  H 4.716506 5.114231 6.837714 2.568387 3.342093
32  H 5.987253 6.091757 8.097631 3.967389 5.008246
33  H 2.770066 2.160733 4.680544 2.076733 4.512790
34  H 3.370942 2.126596 4.629048 3.646499 5.982932
35  H 3.906437 5.315464 4.285684 4.276160 2.480777
36  O 2.237401 2.100000 3.437744 2.899146 4.476839
37  O 2.787176 2.972168 4.316539 2.580757 3.955914
               11       12       13       14       15
11  H 0.000000
12  H 4.668136 0.000000
13  C 5.943147 2.180236 0.000000
14  S 7.005526 3.176612 1.886808 0.000000
15  P 6.762677 4.282012 3.125377 2.074297 0.000000
16  S 8.362910 5.886789 4.850529 3.285751 1.940541
17  O 6.936614 4.850895 3.229104 2.883597 1.587329
18  O 5.400797 3.907782 3.466871 3.009085 1.590125
19  C 7.093190 5.933921 4.494222 4.307407 2.663230
20  C 5.173137 3.928198 4.206232 3.624798 2.675291
21  C 4.431590 4.713796 5.262529 5.017309 3.902947
22  C 7.723004 6.669473 5.007901 5.171003 3.915522
23  H 7.887437 6.692371 5.280087 4.739508 2.888836
24  H 6.212452 5.698839 4.612641 4.612503 2.910699
25  H 6.202384 4.705381 4.850630 3.855280 2.817260
26  H 4.912953 3.046351 3.734316 3.300642 3.035118
27  H 4.613601 5.105182 5.980487 5.673409 4.760852
28  H 3.406076 4.369759 5.030107 5.185156 4.224983
29  H 5.100282 5.652189 5.914042 5.557745 4.082538
30  H 8.082056 7.560331 6.020133 6.188564 4.763128
31  H 7.156740 6.190835 4.567460 5.125853 4.190367
32  H 8.648657 7.109093 5.232228 5.232316 4.169838
33  H 6.167158 3.093399 1.085327 2.434015 3.145503
34  H 6.640032 2.464290 1.091230 2.346528 4.011922
35  H 2.482502 5.869854 6.318125 7.405515 6.669589
36  O 4.853823 2.645610 2.549304 4.416328 5.273718
37  O 5.260469 3.727346 3.107645 4.947455 5.532421
               16       17       18       19       20
16  S 0.000000
17  O 3.023748 0.000000
18  O 2.987003 2.441251 0.000000
19  C 3.683952 1.460644 2.973971 0.000000
20  C 3.522989 3.851145 1.450572 4.371231 0.000000
21  C 4.729479 4.756502 2.390915 4.890570 1.506897
22  C 4.975864 2.395142 4.318968 1.505683 5.749297
23  H 3.282083 2.078408 3.348773 1.090803 4.609588
24  H 4.087689 2.076917 2.601072 1.089314 3.893791
25  H 3.003010 4.202703 2.076153 4.725841 1.090809
26  H 4.057477 4.247936 2.063759 5.014281 1.090764
27  H 5.393005 5.762429 3.340736 5.960080 2.132729
28  H 5.398002 4.807168 2.641171 4.895704 2.152968
29  H 4.662713 4.787657 2.665665 4.628143 2.151370
30  H 5.661233 3.346009 4.979879 2.129999 6.349405
31  H 5.570080 2.659823 4.445442 2.153258 5.861456
32  H 5.005112 2.654601 4.917089 2.152637 6.356531
33  H 4.938017 2.703838 3.588487 3.849494 4.622620
34  H 5.563661 4.123482 4.499724 5.440329 5.130536
35  H 8.288457 6.345103 5.389917 6.034821 5.684799
36  O 7.162631 5.000576 5.040693 5.835754 5.652301
37  O 7.446077 4.909173 5.368128 5.544779 6.203277
               21       22       23       24       25
21  C 0.000000
22  C 6.206462 0.000000
23  H 5.145704 2.161415 0.000000
24  H 4.121137 2.160839 1.776578 0.000000
25  H 2.161287 6.186735 4.726131 4.395260 0.000000
26  H 2.163026 6.287211 5.381940 4.600248 1.776024
27  H 1.092077 7.293942 6.162929 5.208055 2.502682
28  H 1.090491 6.041417 5.352131 4.019094 3.068167
29  H 1.091488 5.966336 4.719061 3.815422 2.493370
30  H 6.602278 1.092081 2.493571 2.496708 6.771931
31  H 6.278124 1.091329 3.069492 2.501099 6.457798
32  H 6.992263 1.091299 2.503899 3.068063 6.684643
33  H 5.569014 4.111176 4.728503 4.065973 5.290328
34  H 6.236254 5.823142 6.200607 5.648121 5.703510
35  H 4.859948 6.360138 6.851327 5.078173 6.703543
36  O 6.181436 5.970804 6.840884 5.658207 6.574206
37  O 6.651448 5.394784 6.605992 5.410191 7.134657
               26       27       28       29       30
26  H 0.000000
27  H 2.491391 0.000000
28  H 2.511428 1.770588 0.000000
29  H 3.068715 1.771266 1.775766 0.000000
30  H 6.992456 7.687169 6.419865 6.211429 0.000000
31  H 6.255242 7.360122 5.940544 6.182555 1.770299
32  H 6.846411 8.062752 6.911128 6.777770 1.771047
33  H 4.370670 6.418338 5.270361 6.068202 5.131414
34  H 4.535110 6.875423 6.010851 6.940063 6.866888
35  H 5.829732 5.433909 3.812121 5.071136 6.445307
36  O 5.111345 6.836578 5.515451 6.903752 6.799784
37  O 5.838897 7.422834 5.935925 7.229994 6.151732
               31       32       33       34       35
31  H 0.000000
32  H 1.775855 0.000000
33  H 3.585739 4.313726 0.000000
34  H 5.339321 5.911500 1.766672 0.000000
35  H 5.785712 7.390992 6.115313 7.173304 0.000000
36  O 5.137309 6.409624 2.597096 2.676136 5.271692
37  O 4.441574 5.832513 2.705003 3.321390 5.126743
               36       37
36  O 0.000000
37  O 1.200000 0.000000

Kamistry · 发表于 Post on 2024-4-11 15:58:35

SCF不收敛，看http://sobereva.com/61。另外建议用#p输出更详细的信息。

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