Error termination in NtrErr:
NtrErr Called from FileIO.
Код: Выделить всё
# opt td=(singlets,nstates=6,root=1) ram1 geom=connectivity
-----------------------------------------------------------
1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3;
2/9=110,12=2,17=6,18=5,40=1/2;
3/5=2,16=1,25=1,41=700000,71=1,116=1/1,2,8,3;
4/35=1/1;
5/5=2,35=1,38=5/2;
8/6=1,10=1,107=1,108=6/1;
9/8=1,15=2,41=6,42=1,48=1,49=10,70=1/14;
10/5=4/2;
6/7=2,8=2,9=2,10=2/1;
7/12=6,13=5,14=1/1,2,3,16;
1/14=-1,18=20,19=15/3(2);
2/9=110/2;
99//99;
2/9=110/2;
3/5=2,16=1,25=1,41=700000,71=1,116=1,135=20/1,2,8,3;
4/5=5,16=3,35=1/1;
5/5=2,35=1,38=5/2;
8/6=1,10=1,107=1,108=6/1;
9/8=1,15=2,41=6,42=1,48=1,49=4,70=1/14;
10/5=4/2;
7/12=6,13=5,14=1/1,2,3,16;
1/14=-1,18=20,19=15/3(-8);
2/9=110/2;
6/7=2,8=2,9=2,10=2/1;
99//99;
-------------------
Title Card Required
-------------------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
C 0.85452 -0.30377 -0.00321
C 1.79153 0.74215 -0.00246
C 3.19576 0.44084 0.00016
C 3.59192 -0.8963 0.00209
C 1.31062 -1.68751 -0.00117
H 3.89294 2.46287 -0.00049
C 4.19735 1.42281 0.001
C 4.92549 -1.26709 0.00479
C 5.52689 1.08297 0.00363
H 5.15319 -2.32309 0.00619
H 6.2704 1.86775 0.00419
O 1.46379 1.99014 -0.00406
C -0.53885 0.04266 -0.00639
O -0.8676 1.2983 -0.00807
C -1.60217 -0.90093 -0.00802
H -1.34472 -1.94916 -0.00694
C -4.02637 -1.32867 -0.01188
H -3.84608 -2.40029 -0.01292
C -5.34185 -0.90491 -0.01183
C -6.42728 -1.8533 -0.01464
H -6.20443 -2.91367 -0.02066
C -7.7204 -1.46068 -0.01484
H -8.54046 -2.16874 -0.01487
C -7.08275 0.80222 -0.01296
H -7.41468 1.83359 -0.01147
C -5.77207 0.47221 -0.01261
H -5.04771 1.27552 -0.01695
C -2.90476 -0.47821 -0.01038
H -3.06104 0.59676 -0.01081
F -0.16702 3.19348 1.1375
F -0.16388 3.19604 -1.14731
B 0.04635 2.47788 -0.00545
O 0.63381 -2.68712 -0.00145
O 2.68073 -1.90102 0.00146
C -9.47529 0.25585 0.08014
H -9.79107 0.34937 1.12396
H -9.6221 1.21338 -0.42087
H -10.10178 -0.48772 -0.41393
N -8.07892 -0.13851 -0.02164
C 5.92547 -0.28116 0.00565
C 8.27361 0.4009 0.00913
H 9.25382 -0.07355 0.01146
H 8.21181 1.04026 -0.87925
H 8.20855 1.04221 0.89587
C 7.63318 -2.02185 0.01042
H 7.25579 -2.54461 0.89729
H 7.25912 -2.54631 -0.87686
H 8.71954 -2.09674 0.01253
N 7.25064 -0.62502 0.00839
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.4042 estimate D2E/DX2 !
! R2 R(1,5) 1.457 estimate D2E/DX2 !
! R3 R(1,13) 1.4358 estimate D2E/DX2 !
! R4 R(2,3) 1.4362 estimate D2E/DX2 !
! R5 R(2,12) 1.2903 estimate D2E/DX2 !
! R6 R(3,4) 1.3946 estimate D2E/DX2 !
! R7 R(3,7) 1.4027 estimate D2E/DX2 !
! R8 R(4,8) 1.3842 estimate D2E/DX2 !
! R9 R(4,34) 1.3564 estimate D2E/DX2 !
! R10 R(5,33) 1.2072 estimate D2E/DX2 !
! R11 R(5,34) 1.3866 estimate D2E/DX2 !
! R12 R(6,7) 1.0837 estimate D2E/DX2 !
! R13 R(7,9) 1.3723 estimate D2E/DX2 !
! R14 R(8,10) 1.0803 estimate D2E/DX2 !
! R15 R(8,40) 1.4043 estimate D2E/DX2 !
! R16 R(9,11) 1.0811 estimate D2E/DX2 !
! R17 R(9,40) 1.4212 estimate D2E/DX2 !
! R18 R(12,32) 1.499 estimate D2E/DX2 !
! R19 R(13,14) 1.298 estimate D2E/DX2 !
! R20 R(13,15) 1.4216 estimate D2E/DX2 !
! R21 R(14,32) 1.4922 estimate D2E/DX2 !
! R22 R(15,16) 1.0794 estimate D2E/DX2 !
! R23 R(15,28) 1.3695 estimate D2E/DX2 !
! R24 R(16,33) 2.1117 estimate D2E/DX2 !
! R25 R(17,18) 1.0867 estimate D2E/DX2 !
! R26 R(17,19) 1.382 estimate D2E/DX2 !
! R27 R(17,28) 1.4076 estimate D2E/DX2 !
! R28 R(19,20) 1.4414 estimate D2E/DX2 !
! R29 R(19,26) 1.4428 estimate D2E/DX2 !
! R30 R(20,21) 1.0836 estimate D2E/DX2 !
! R31 R(20,22) 1.3514 estimate D2E/DX2 !
! R32 R(22,23) 1.0834 estimate D2E/DX2 !
! R33 R(22,39) 1.3699 estimate D2E/DX2 !
! R34 R(24,25) 1.0835 estimate D2E/DX2 !
! R35 R(24,26) 1.3516 estimate D2E/DX2 !
! R36 R(24,39) 1.3702 estimate D2E/DX2 !
! R37 R(26,27) 1.0817 estimate D2E/DX2 !
! R38 R(28,29) 1.0863 estimate D2E/DX2 !
! R39 R(30,32) 1.3653 estimate D2E/DX2 !
! R40 R(31,32) 1.3652 estimate D2E/DX2 !
! R41 R(35,36) 1.0945 estimate D2E/DX2 !
! R42 R(35,37) 1.0906 estimate D2E/DX2 !
! R43 R(35,38) 1.0906 estimate D2E/DX2 !
! R44 R(35,39) 1.4546 estimate D2E/DX2 !
! R45 R(40,49) 1.3691 estimate D2E/DX2 !
! R46 R(41,42) 1.089 estimate D2E/DX2 !
! R47 R(41,43) 1.0963 estimate D2E/DX2 !
! R48 R(41,44) 1.0963 estimate D2E/DX2 !
! R49 R(41,49) 1.4488 estimate D2E/DX2 !
! R50 R(45,46) 1.0965 estimate D2E/DX2 !
! R51 R(45,47) 1.0965 estimate D2E/DX2 !
! R52 R(45,48) 1.0889 estimate D2E/DX2 !
! R53 R(45,49) 1.4483 estimate D2E/DX2 !
! A1 A(2,1,5) 119.9006 estimate D2E/DX2 !
! A2 A(2,1,13) 117.8944 estimate D2E/DX2 !
! A3 A(5,1,13) 122.205 estimate D2E/DX2 !
! A4 A(1,2,3) 119.746 estimate D2E/DX2 !
! A5 A(1,2,12) 123.429 estimate D2E/DX2 !
! A6 A(3,2,12) 116.825 estimate D2E/DX2 !
! A7 A(2,3,4) 118.6139 estimate D2E/DX2 !
! A8 A(2,3,7) 123.4563 estimate D2E/DX2 !
! A9 A(4,3,7) 117.9299 estimate D2E/DX2 !
! A10 A(3,4,8) 122.0418 estimate D2E/DX2 !
! A11 A(3,4,34) 121.2912 estimate D2E/DX2 !
! A12 A(8,4,34) 116.667 estimate D2E/DX2 !
! A13 A(1,5,33) 127.6561 estimate D2E/DX2 !
! A14 A(1,5,34) 117.1002 estimate D2E/DX2 !
! A15 A(33,5,34) 115.2438 estimate D2E/DX2 !
! A16 A(3,7,6) 118.119 estimate D2E/DX2 !
! A17 A(3,7,9) 121.2284 estimate D2E/DX2 !
! A18 A(6,7,9) 120.6526 estimate D2E/DX2 !
! A19 A(4,8,10) 117.7068 estimate D2E/DX2 !
! A20 A(4,8,40) 119.8671 estimate D2E/DX2 !
! A21 A(10,8,40) 122.4261 estimate D2E/DX2 !
! A22 A(7,9,11) 119.115 estimate D2E/DX2 !
! A23 A(7,9,40) 120.6263 estimate D2E/DX2 !
! A24 A(11,9,40) 120.2588 estimate D2E/DX2 !
! A25 A(2,12,32) 123.7301 estimate D2E/DX2 !
! A26 A(1,13,14) 118.634 estimate D2E/DX2 !
! A27 A(1,13,15) 124.4521 estimate D2E/DX2 !
! A28 A(14,13,15) 116.9139 estimate D2E/DX2 !
! A29 A(13,14,32) 127.5589 estimate D2E/DX2 !
! A30 A(13,15,16) 117.7869 estimate D2E/DX2 !
! A31 A(13,15,28) 120.4349 estimate D2E/DX2 !
! A32 A(16,15,28) 121.7782 estimate D2E/DX2 !
! A33 A(18,17,19) 117.4056 estimate D2E/DX2 !
! A34 A(18,17,28) 117.621 estimate D2E/DX2 !
! A35 A(19,17,28) 124.9735 estimate D2E/DX2 !
! A36 A(17,19,20) 120.9992 estimate D2E/DX2 !
! A37 A(17,19,26) 125.2047 estimate D2E/DX2 !
! A38 A(20,19,26) 113.7959 estimate D2E/DX2 !
! A39 A(19,20,21) 119.2771 estimate D2E/DX2 !
! A40 A(19,20,22) 121.9654 estimate D2E/DX2 !
! A41 A(21,20,22) 118.7571 estimate D2E/DX2 !
! A42 A(20,22,23) 122.3024 estimate D2E/DX2 !
! A43 A(20,22,39) 122.0603 estimate D2E/DX2 !
! A44 A(23,22,39) 115.6366 estimate D2E/DX2 !
! A45 A(25,24,26) 121.9718 estimate D2E/DX2 !
! A46 A(25,24,39) 115.5207 estimate D2E/DX2 !
! A47 A(26,24,39) 122.5068 estimate D2E/DX2 !
! A48 A(19,26,24) 121.4814 estimate D2E/DX2 !
! A49 A(19,26,27) 120.6093 estimate D2E/DX2 !
! A50 A(24,26,27) 117.9088 estimate D2E/DX2 !
! A51 A(15,28,17) 124.8499 estimate D2E/DX2 !
! A52 A(15,28,29) 116.251 estimate D2E/DX2 !
! A53 A(17,28,29) 118.8991 estimate D2E/DX2 !
! A54 A(12,32,14) 108.7805 estimate D2E/DX2 !
! A55 A(12,32,30) 108.5149 estimate D2E/DX2 !
! A56 A(12,32,31) 108.515 estimate D2E/DX2 !
! A57 A(14,32,30) 108.6674 estimate D2E/DX2 !
! A58 A(14,32,31) 108.6658 estimate D2E/DX2 !
! A59 A(30,32,31) 113.6041 estimate D2E/DX2 !
! A60 A(4,34,5) 123.3482 estimate D2E/DX2 !
! A61 A(36,35,37) 108.9196 estimate D2E/DX2 !
! A62 A(36,35,38) 108.9382 estimate D2E/DX2 !
! A63 A(36,35,39) 111.5216 estimate D2E/DX2 !
! A64 A(37,35,38) 108.2495 estimate D2E/DX2 !
! A65 A(37,35,39) 109.5795 estimate D2E/DX2 !
! A66 A(38,35,39) 109.5675 estimate D2E/DX2 !
! A67 A(22,39,24) 118.186 estimate D2E/DX2 !
! A68 A(22,39,35) 120.8338 estimate D2E/DX2 !
! A69 A(24,39,35) 120.7553 estimate D2E/DX2 !
! A70 A(8,40,9) 118.3066 estimate D2E/DX2 !
! A71 A(8,40,49) 120.8589 estimate D2E/DX2 !
! A72 A(9,40,49) 120.8345 estimate D2E/DX2 !
! A73 A(42,41,43) 107.852 estimate D2E/DX2 !
! A74 A(42,41,44) 107.8518 estimate D2E/DX2 !
! A75 A(42,41,49) 109.0892 estimate D2E/DX2 !
! A76 A(43,41,44) 108.1166 estimate D2E/DX2 !
! A77 A(43,41,49) 111.8869 estimate D2E/DX2 !
! A78 A(44,41,49) 111.8856 estimate D2E/DX2 !
! A79 A(46,45,47) 108.0031 estimate D2E/DX2 !
! A80 A(46,45,48) 107.9995 estimate D2E/DX2 !
! A81 A(46,45,49) 111.7194 estimate D2E/DX2 !
! A82 A(47,45,48) 107.9999 estimate D2E/DX2 !
! A83 A(47,45,49) 111.7208 estimate D2E/DX2 !
! A84 A(48,45,49) 109.2591 estimate D2E/DX2 !
! A85 A(40,49,41) 120.3709 estimate D2E/DX2 !
! A86 A(40,49,45) 119.8621 estimate D2E/DX2 !
! A87 A(41,49,45) 119.7671 estimate D2E/DX2 !
! D1 D(5,1,2,3) 0.0074 estimate D2E/DX2 !
! D2 D(5,1,2,12) -179.9954 estimate D2E/DX2 !
! D3 D(13,1,2,3) -179.9755 estimate D2E/DX2 !
! D4 D(13,1,2,12) 0.0216 estimate D2E/DX2 !
! D5 D(2,1,5,33) 179.9972 estimate D2E/DX2 !
! D6 D(2,1,5,34) -0.0006 estimate D2E/DX2 !
! D7 D(13,1,5,33) -0.0207 estimate D2E/DX2 !
! D8 D(13,1,5,34) 179.9815 estimate D2E/DX2 !
! D9 D(2,1,13,14) -0.0171 estimate D2E/DX2 !
! D10 D(2,1,13,15) 179.9752 estimate D2E/DX2 !
! D11 D(5,1,13,14) -179.9996 estimate D2E/DX2 !
! D12 D(5,1,13,15) -0.0073 estimate D2E/DX2 !
! D13 D(1,2,3,4) -0.0088 estimate D2E/DX2 !
! D14 D(1,2,3,7) 179.9962 estimate D2E/DX2 !
! D15 D(12,2,3,4) 179.9939 estimate D2E/DX2 !
! D16 D(12,2,3,7) -0.0011 estimate D2E/DX2 !
! D17 D(1,2,12,32) 0.0674 estimate D2E/DX2 !
! D18 D(3,2,12,32) -179.9354 estimate D2E/DX2 !
! D19 D(2,3,4,8) -179.9937 estimate D2E/DX2 !
! D20 D(2,3,4,34) 0.0034 estimate D2E/DX2 !
! D21 D(7,3,4,8) 0.0015 estimate D2E/DX2 !
! D22 D(7,3,4,34) 179.9986 estimate D2E/DX2 !
! D23 D(2,3,7,6) -0.0047 estimate D2E/DX2 !
! D24 D(2,3,7,9) 179.995 estimate D2E/DX2 !
! D25 D(4,3,7,6) -179.9997 estimate D2E/DX2 !
! D26 D(4,3,7,9) 0.0 estimate D2E/DX2 !
! D27 D(3,4,8,10) 179.9983 estimate D2E/DX2 !
! D28 D(3,4,8,40) -0.0002 estimate D2E/DX2 !
! D29 D(34,4,8,10) 0.001 estimate D2E/DX2 !
! D30 D(34,4,8,40) -179.9974 estimate D2E/DX2 !
! D31 D(3,4,34,5) 0.0037 estimate D2E/DX2 !
! D32 D(8,4,34,5) -179.999 estimate D2E/DX2 !
! D33 D(1,5,34,4) -0.0051 estimate D2E/DX2 !
! D34 D(33,5,34,4) 179.9968 estimate D2E/DX2 !
! D35 D(3,7,9,11) 179.9994 estimate D2E/DX2 !
! D36 D(3,7,9,40) -0.0028 estimate D2E/DX2 !
! D37 D(6,7,9,11) -0.0009 estimate D2E/DX2 !
! D38 D(6,7,9,40) 179.9969 estimate D2E/DX2 !
! D39 D(4,8,40,9) -0.0025 estimate D2E/DX2 !
! D40 D(4,8,40,49) 179.9955 estimate D2E/DX2 !
! D41 D(10,8,40,9) 179.9991 estimate D2E/DX2 !
! D42 D(10,8,40,49) -0.0029 estimate D2E/DX2 !
! D43 D(7,9,40,8) 0.004 estimate D2E/DX2 !
! D44 D(7,9,40,49) -179.994 estimate D2E/DX2 !
! D45 D(11,9,40,8) -179.9982 estimate D2E/DX2 !
! D46 D(11,9,40,49) 0.0037 estimate D2E/DX2 !
! D47 D(2,12,32,14) -0.1382 estimate D2E/DX2 !
! D48 D(2,12,32,30) 117.9222 estimate D2E/DX2 !
! D49 D(2,12,32,31) -118.1968 estimate D2E/DX2 !
! D50 D(1,13,14,32) -0.0798 estimate D2E/DX2 !
! D51 D(15,13,14,32) 179.9273 estimate D2E/DX2 !
! D52 D(1,13,15,16) -0.0097 estimate D2E/DX2 !
! D53 D(1,13,15,28) 179.9673 estimate D2E/DX2 !
! D54 D(14,13,15,16) 179.9828 estimate D2E/DX2 !
! D55 D(14,13,15,28) -0.0403 estimate D2E/DX2 !
! D56 D(13,14,32,12) 0.1489 estimate D2E/DX2 !
! D57 D(13,14,32,30) -117.8152 estimate D2E/DX2 !
! D58 D(13,14,32,31) 118.1121 estimate D2E/DX2 !
! D59 D(13,15,28,17) -179.9874 estimate D2E/DX2 !
! D60 D(13,15,28,29) -0.0054 estimate D2E/DX2 !
! D61 D(16,15,28,17) -0.0115 estimate D2E/DX2 !
! D62 D(16,15,28,29) 179.9706 estimate D2E/DX2 !
! D63 D(18,17,19,20) -0.0706 estimate D2E/DX2 !
! D64 D(18,17,19,26) -179.9004 estimate D2E/DX2 !
! D65 D(28,17,19,20) 179.9442 estimate D2E/DX2 !
! D66 D(28,17,19,26) 0.1144 estimate D2E/DX2 !
! D67 D(18,17,28,15) -0.1081 estimate D2E/DX2 !
! D68 D(18,17,28,29) 179.9103 estimate D2E/DX2 !
! D69 D(19,17,28,15) 179.8771 estimate D2E/DX2 !
! D70 D(19,17,28,29) -0.1045 estimate D2E/DX2 !
! D71 D(17,19,20,21) -0.2328 estimate D2E/DX2 !
! D72 D(17,19,20,22) -179.9909 estimate D2E/DX2 !
! D73 D(26,19,20,21) 179.6152 estimate D2E/DX2 !
! D74 D(26,19,20,22) -0.1428 estimate D2E/DX2 !
! D75 D(17,19,26,24) 179.9775 estimate D2E/DX2 !
! D76 D(17,19,26,27) 0.2255 estimate D2E/DX2 !
! D77 D(20,19,26,24) 0.1369 estimate D2E/DX2 !
! D78 D(20,19,26,27) -179.6151 estimate D2E/DX2 !
! D79 D(19,20,22,23) -179.8704 estimate D2E/DX2 !
! D80 D(19,20,22,39) 0.4571 estimate D2E/DX2 !
! D81 D(21,20,22,23) 0.3703 estimate D2E/DX2 !
! D82 D(21,20,22,39) -179.3022 estimate D2E/DX2 !
! D83 D(20,22,39,24) -0.7328 estimate D2E/DX2 !
! D84 D(20,22,39,35) -175.3242 estimate D2E/DX2 !
! D85 D(23,22,39,24) 179.5743 estimate D2E/DX2 !
! D86 D(23,22,39,35) 4.9829 estimate D2E/DX2 !
! D87 D(25,24,26,19) 179.871 estimate D2E/DX2 !
! D88 D(25,24,26,27) -0.3706 estimate D2E/DX2 !
! D89 D(39,24,26,19) -0.4477 estimate D2E/DX2 !
! D90 D(39,24,26,27) 179.3107 estimate D2E/DX2 !
! D91 D(25,24,39,22) -179.5687 estimate D2E/DX2 !
! D92 D(25,24,39,35) -4.9729 estimate D2E/DX2 !
! D93 D(26,24,39,22) 0.7309 estimate D2E/DX2 !
! D94 D(26,24,39,35) 175.3266 estimate D2E/DX2 !
! D95 D(36,35,39,22) 87.5033 estimate D2E/DX2 !
! D96 D(36,35,39,24) -86.9488 estimate D2E/DX2 !
! D97 D(37,35,39,22) -151.82 estimate D2E/DX2 !
! D98 D(37,35,39,24) 33.7279 estimate D2E/DX2 !
! D99 D(38,35,39,22) -33.1888 estimate D2E/DX2 !
! D100 D(38,35,39,24) 152.3591 estimate D2E/DX2 !
! D101 D(8,40,49,41) 179.9942 estimate D2E/DX2 !
! D102 D(8,40,49,45) 0.0015 estimate D2E/DX2 !
! D103 D(9,40,49,41) -0.0078 estimate D2E/DX2 !
! D104 D(9,40,49,45) 179.9995 estimate D2E/DX2 !
! D105 D(42,41,49,40) 179.9969 estimate D2E/DX2 !
! D106 D(42,41,49,45) -0.0104 estimate D2E/DX2 !
! D107 D(43,41,49,40) -60.7531 estimate D2E/DX2 !
! D108 D(43,41,49,45) 119.2397 estimate D2E/DX2 !
! D109 D(44,41,49,40) 60.7478 estimate D2E/DX2 !
! D110 D(44,41,49,45) -119.2595 estimate D2E/DX2 !
! D111 D(46,45,49,40) -60.5566 estimate D2E/DX2 !
! D112 D(46,45,49,41) 119.4507 estimate D2E/DX2 !
! D113 D(47,45,49,40) 60.5612 estimate D2E/DX2 !
! D114 D(47,45,49,41) -119.4315 estimate D2E/DX2 !
! D115 D(48,45,49,40) -179.9969 estimate D2E/DX2 !
! D116 D(48,45,49,41) 0.0103 estimate D2E/DX2 !
--------------------------------------------------------------------------------
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07
Number of steps in this run= 266 maximum allowed number of steps= 294.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.854523 -0.303766 -0.003210
2 6 0 1.791531 0.742146 -0.002456
3 6 0 3.195760 0.440838 0.000163
4 6 0 3.591925 -0.896300 0.002090
5 6 0 1.310624 -1.687515 -0.001169
6 1 0 3.892939 2.462866 -0.000486
7 6 0 4.197353 1.422812 0.001000
8 6 0 4.925488 -1.267091 0.004787
9 6 0 5.526887 1.082971 0.003630
10 1 0 5.153192 -2.323086 0.006186
11 1 0 6.270403 1.867754 0.004190
12 8 0 1.463789 1.990136 -0.004062
13 6 0 -0.538851 0.042661 -0.006390
14 8 0 -0.867602 1.298301 -0.008072
15 6 0 -1.602171 -0.900930 -0.008016
16 1 0 -1.344722 -1.949163 -0.006937
17 6 0 -4.026372 -1.328667 -0.011876
18 1 0 -3.846081 -2.400294 -0.012916
19 6 0 -5.341846 -0.904908 -0.011833
20 6 0 -6.427277 -1.853297 -0.014643
21 1 0 -6.204435 -2.913670 -0.020657
22 6 0 -7.720403 -1.460677 -0.014835
23 1 0 -8.540461 -2.168737 -0.014869
24 6 0 -7.082752 0.802216 -0.012957
25 1 0 -7.414678 1.833593 -0.011467
26 6 0 -5.772067 0.472210 -0.012606
27 1 0 -5.047709 1.275524 -0.016951
28 6 0 -2.904761 -0.478215 -0.010380
29 1 0 -3.061043 0.596758 -0.010813
30 9 0 -0.167023 3.193479 1.137501
31 9 0 -0.163878 3.196041 -1.147311
32 5 0 0.046352 2.477882 -0.005454
33 8 0 0.633815 -2.687122 -0.001450
34 8 0 2.680730 -1.901019 0.001460
35 6 0 -9.475293 0.255845 0.080136
36 1 0 -9.791070 0.349369 1.123961
37 1 0 -9.622097 1.213377 -0.420870
38 1 0 -10.101783 -0.487717 -0.413932
39 7 0 -8.078918 -0.138506 -0.021637
40 6 0 5.925473 -0.281157 0.005645
41 6 0 8.273607 0.400900 0.009129
42 1 0 9.253817 -0.073548 0.011455
43 1 0 8.211811 1.040261 -0.879249
44 1 0 8.208547 1.042211 0.895865
45 6 0 7.633177 -2.021849 0.010421
46 1 0 7.255793 -2.544613 0.897294
47 1 0 7.259116 -2.546305 -0.876863
48 1 0 8.719545 -2.096739 0.012532
49 7 0 7.250643 -0.625018 0.008394
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.404249 0.000000
3 C 2.456794 1.436194 0.000000
4 C 2.800802 2.434326 1.394593 0.000000
5 C 1.456981 2.476797 2.843172 2.414614 0.000000
6 H 4.109286 2.716026 2.138845 3.372628 4.888150
7 C 3.762393 2.500260 1.402663 2.396837 4.243506
8 C 4.183397 3.722736 2.430843 1.384154 3.639235
9 C 4.873815 3.750878 2.417954 2.767959 5.045046
10 H 4.749346 4.549338 3.386864 2.115015 3.894782
11 H 5.835007 4.618152 3.389621 3.848928 6.102407
12 O 2.373434 1.290309 2.323805 3.586156 3.680840
13 C 1.435797 2.433100 3.755783 4.236157 2.532607
14 O 2.352097 2.716677 4.152858 4.970288 3.695919
15 C 2.528235 3.770536 4.982023 5.194107 3.017141
16 H 2.746638 4.132704 5.131094 5.047680 2.668212
17 C 4.987347 6.175463 7.435757 7.630568 5.349057
18 H 5.146961 6.454278 7.593400 7.588554 5.205747
19 C 6.225466 7.321061 8.643026 8.933785 6.698354
20 C 7.444850 8.618891 9.892731 10.064816 7.739688
21 H 7.526008 8.792087 9.980823 10.001948 7.614457
22 C 8.652626 9.763682 11.080551 11.326410 9.033886
23 H 9.578308 10.734219 12.022853 12.198941 9.862842
24 C 8.013965 8.874493 10.284872 10.808974 8.754866
25 H 8.540964 9.270687 10.701463 11.340097 9.408996
26 C 6.671875 7.568420 8.967891 9.463476 7.404664
27 H 6.109884 6.860022 8.285637 8.908448 7.014859
28 C 3.763337 4.852268 6.169371 6.510137 4.385427
29 H 4.017792 4.854758 6.258755 6.818458 4.932491
30 F 3.817787 3.338334 4.492091 5.669668 5.225333
31 F 3.820309 3.340048 4.493886 5.672251 5.228472
32 B 2.896673 2.461390 3.750780 4.894512 4.353038
33 O 2.393554 3.619418 4.043229 3.457958 1.207181
34 O 2.426164 2.788729 2.397822 1.356368 1.386644
35 C 10.345299 11.277616 12.672656 13.118144 10.959893
36 H 10.725006 11.643871 13.035684 13.487581 11.342946
37 H 10.594137 11.431012 12.848018 13.388055 11.318822
38 H 10.965545 11.963812 13.336354 13.706117 11.482723
39 N 8.934988 9.909676 11.289574 11.695442 9.516478
40 C 5.071008 4.258719 2.823586 2.413268 4.824388
41 C 7.452483 6.491062 5.078011 4.858078 7.269436
42 H 8.402462 7.506748 6.079866 5.721367 8.105514
43 H 7.530175 6.486727 5.127713 5.086293 7.472494
44 H 7.530051 6.486534 5.127569 5.086243 7.472444
45 C 6.993007 6.462558 5.074998 4.195075 6.331397
46 H 6.841678 6.439759 5.118753 4.116097 6.073457
47 H 6.841861 6.439952 5.118892 4.116232 6.073625
48 H 8.066819 7.487113 6.078786 5.266275 7.420226
49 N 6.404193 5.627713 4.192635 3.668767 6.034303
6 7 8 9 10
6 H 0.000000
7 C 1.083690 0.000000
8 C 3.870241 2.786713 0.000000
9 C 2.138671 1.372283 2.425793 0.000000
10 H 4.949103 3.865929 1.080267 3.426496 0.000000
11 H 2.450819 2.120264 3.411165 1.081064 4.337199
12 O 2.474724 2.791820 4.753205 4.163145 5.675886
13 C 5.049573 4.933204 5.619125 6.154310 6.164111
14 O 4.900921 5.066494 6.335716 6.398125 7.025995
15 C 6.442936 6.247747 6.537933 7.399964 6.903452
16 H 6.848294 6.487285 6.307209 7.510856 6.508676
17 C 8.780167 8.671820 8.952086 9.852969 9.233286
18 H 9.140181 8.905794 8.844483 9.999297 8.999624
19 C 9.829714 9.819102 10.273733 11.049039 10.590437
20 C 11.186435 11.118269 11.367905 12.309510 11.590012
21 H 11.439603 11.269550 11.251091 12.393452 11.373003
22 C 12.258227 12.261635 12.647388 13.489300 12.902466
23 H 13.268059 13.234477 13.496115 14.438291 13.694539
24 C 11.100618 11.297173 12.185244 12.612776 12.628785
25 H 11.325119 11.619302 12.723765 12.963325 13.237433
26 C 9.867887 10.014648 10.838041 11.315461 11.277203
27 H 9.019159 9.246252 10.292230 10.576369 10.817065
28 C 7.406672 7.352147 7.869902 8.574975 8.266464
29 H 7.200023 7.305259 8.201149 8.601695 8.717765
30 F 4.279264 4.845067 6.863919 6.177421 7.747067
31 F 4.279079 4.845957 6.866478 6.178555 7.750003
32 B 3.846620 4.282992 6.150682 5.655274 7.009225
33 O 6.094611 5.439704 4.520507 6.177038 4.534022
34 O 4.529122 3.653491 2.332555 4.123689 2.508232
35 C 13.549430 13.722584 14.481280 15.025159 14.854255
36 H 13.891845 14.074420 14.847308 15.376382 15.222430
37 H 13.579181 13.827475 14.763676 15.155492 15.198622
38 H 14.308359 14.432172 15.053292 15.712949 15.370729
39 N 12.251242 12.375179 13.053312 13.660548 13.411259
40 C 3.414805 2.426918 1.404292 1.421169 2.183092
41 C 4.841699 4.202406 3.740603 2.830145 4.142112
42 H 5.930646 5.273237 4.489880 3.902256 4.677133
43 H 4.631272 4.127597 4.111607 2.826679 4.631549
44 H 4.631002 4.127387 4.111615 2.826490 4.631625
45 C 5.839706 4.865251 2.810921 3.751854 2.498217
46 H 6.098332 5.088994 2.803383 4.116688 2.294358
47 H 6.098441 5.089099 2.803483 4.116738 2.294454
48 H 6.639751 5.730409 3.883716 4.505962 3.573534
49 N 4.561719 3.676444 2.412181 2.426640 2.698655
11 12 13 14 15
11 H 0.000000
12 O 4.808179 0.000000
13 C 7.049611 2.793426 0.000000
14 O 7.160695 2.431879 1.297964 0.000000
15 C 8.345249 4.214070 1.421625 2.318665 0.000000
16 H 8.518163 4.837956 2.148672 3.282327 1.079386
17 C 10.781509 6.415323 3.747449 4.108382 2.461651
18 H 10.979971 6.889896 4.111672 4.748786 2.698750
19 C 11.938686 7.395809 4.895577 4.987284 3.739679
20 C 13.231691 8.777300 6.186137 6.390821 4.918200
21 H 13.359799 9.102156 6.390536 6.798724 5.023158
22 C 14.381289 9.811096 7.337220 7.387347 6.143788
23 H 15.351069 10.834268 8.301573 8.419808 7.053173
24 C 13.395612 8.628708 6.587838 6.234919 5.739121
25 H 13.685133 8.879850 7.105242 6.568923 6.423618
26 C 12.123073 7.393360 5.250819 4.973552 4.390167
27 H 11.333615 6.550606 4.674383 4.180178 4.075385
28 C 9.470344 5.017671 2.422573 2.702967 1.369466
29 H 9.417618 4.734516 2.582343 2.302900 2.090786
30 F 6.669513 2.326101 3.372594 2.322680 4.487320
31 F 6.670103 2.326054 3.374331 2.322609 4.489082
32 B 6.253892 1.499008 2.504549 1.492224 3.759522
33 O 7.246934 4.750327 2.971008 4.258861 2.861845
34 O 5.204748 4.077016 3.760805 4.777699 4.398126
35 C 15.828169 11.076026 8.939403 8.671034 7.958137
36 H 16.171898 11.429628 9.326056 9.044902 8.360783
37 H 15.911645 11.120879 9.167755 8.764633 8.304214
38 H 16.546043 11.835125 9.586295 9.414068 8.519326
39 N 14.488918 9.777252 7.542258 7.353072 6.521482
40 C 2.176418 5.006545 6.472440 6.974292 7.553127
41 C 2.482843 6.992815 8.819750 9.185169 9.961227
42 H 3.559419 8.058758 9.793374 10.213985 10.887489
43 H 2.287854 6.870518 8.850490 9.124762 10.041987
44 H 2.287577 6.870240 8.850432 9.124647 10.042061
45 C 4.121432 7.359184 8.428792 9.126171 9.303142
46 H 4.608428 7.411053 8.262391 9.032012 9.054546
47 H 4.608440 7.411268 8.262491 9.032129 9.054533
48 H 4.659996 8.327594 9.502383 10.170551 10.390774
49 N 2.678581 6.350344 7.818070 8.342981 8.857127
16 17 18 19 20
16 H 0.000000
17 C 2.752506 0.000000
18 H 2.541723 1.086688 0.000000
19 C 4.131283 1.382044 2.115064 0.000000
20 C 5.083465 2.457558 2.638519 1.441392 0.000000
21 H 4.954521 2.693747 2.413597 2.186153 1.083552
22 C 6.394372 3.696391 3.986635 2.442627 1.351417
23 H 7.199093 4.591594 4.700088 3.439246 2.136598
24 C 6.363578 3.725873 4.553253 2.438243 2.735215
25 H 7.152177 4.634707 5.537210 3.434533 3.816822
26 C 5.046233 2.508109 3.458425 1.442755 2.416048
27 H 4.910277 2.797314 3.867242 2.200187 3.419464
28 C 2.144161 1.407580 2.140205 2.474156 3.781400
29 H 3.070421 2.153863 3.098163 2.730763 4.163450
30 F 5.398470 6.055199 6.793322 6.700487 8.123309
31 F 5.400738 6.056489 6.794442 6.702123 8.124588
32 B 4.640455 5.574669 6.240809 6.362074 7.788907
33 O 2.111686 4.854157 4.489083 6.235777 7.110165
34 O 4.025748 6.731492 6.545895 8.084191 9.108146
35 C 8.424715 5.675375 6.225091 4.294320 3.707812
36 H 8.826267 6.110457 6.648010 4.760130 4.178907
37 H 8.870623 6.159660 6.825498 4.793224 4.447066
38 H 8.887496 6.146500 6.553821 4.795074 3.940335
39 N 6.973385 4.223708 4.799236 2.842363 2.380856
40 C 7.459097 10.006837 9.998717 11.284584 12.452408
41 C 9.901277 12.421003 12.439212 13.677943 14.872725
42 H 10.763238 13.339389 13.304949 14.619339 15.781790
43 H 10.051114 12.495490 12.569038 13.719975 14.947345
44 H 10.051285 12.495531 12.569439 13.719634 14.947252
45 C 8.978210 11.680157 11.485518 13.023029 14.061487
46 H 8.668394 11.383864 11.140059 12.736391 13.730839
47 H 8.668297 11.383896 11.139709 12.736825 13.731024
48 H 10.065367 12.769061 12.569317 14.111830 15.148802
49 N 8.696774 11.298964 11.237853 12.595615 13.732978
21 22 23 24 25
21 H 0.000000
22 C 2.099853 0.000000
23 H 2.451934 1.083440 0.000000
24 C 3.818286 2.351018 3.309301 0.000000
25 H 4.899110 3.308428 4.157649 1.083474 0.000000
26 C 3.413384 2.744462 3.826044 1.351592 2.133433
27 H 4.345961 3.824931 4.905329 2.089364 2.431875
28 C 4.101146 4.914841 5.883791 4.369796 5.067919
29 H 4.712125 5.093398 6.137753 4.026955 4.525915
30 F 8.665387 8.946653 10.009784 7.407361 7.463104
31 F 8.665233 8.948107 10.011515 7.408643 7.464618
32 B 8.254781 8.708320 9.763428 7.323390 7.488800
33 O 6.842028 8.443773 9.188919 8.468826 9.231208
34 O 8.942713 10.410463 11.224397 10.130808 10.764050
35 C 4.555711 2.456645 2.600295 2.455898 2.596885
36 H 4.982121 2.976707 3.033449 2.971975 3.023137
37 H 5.373370 3.306338 3.573999 2.604557 2.329158
38 H 4.607519 2.603247 2.328691 3.307454 3.573652
39 N 3.348914 1.369933 2.082044 1.370174 2.080983
40 C 12.412312 13.696774 14.588579 13.053274 13.506742
41 C 14.852641 16.102000 17.009306 15.361618 15.753581
42 H 15.717025 17.030825 17.917222 16.360045 16.777260
43 H 14.973273 16.150460 17.078743 15.320927 15.670660
44 H 14.974080 16.150087 17.078317 15.320164 15.669548
45 C 13.866356 15.363853 16.174325 14.984475 15.533926
46 H 13.496539 15.043050 15.827033 14.752075 15.336795
47 H 13.495750 15.043526 15.827578 14.752902 15.337948
48 H 14.946359 16.452271 17.260178 16.066026 16.606060
49 N 13.648366 14.994368 15.866398 14.404293 14.869997
26 27 28 29 30
26 C 0.000000
27 H 1.081678 0.000000
28 C 3.020720 2.769091 0.000000
29 H 2.713884 2.099429 1.086274 0.000000
30 F 6.335974 5.369581 4.721671 4.054248 0.000000
31 F 6.337082 5.368231 4.722840 4.054808 2.284815
32 B 6.154411 5.234047 4.177033 3.632432 1.365267
33 O 7.142606 6.926941 4.171435 4.943271 6.043180
34 O 8.779646 8.355808 5.763873 6.261549 5.945939
35 C 3.710700 4.544521 6.612028 6.423947 9.817922
36 H 4.178428 4.965775 7.028006 6.829508 10.035508
37 H 3.941921 4.592608 6.939207 6.602712 9.785078
38 H 4.452972 5.367521 7.208333 7.135167 10.707828
39 N 2.386339 3.344806 5.185308 5.071469 8.662782
40 C 11.721789 11.083072 8.832447 9.029311 7.104414
41 C 14.045871 13.350022 11.212901 11.336359 8.961917
42 H 15.035811 14.365042 12.165331 12.333109 10.034624
43 H 14.022218 13.289611 11.253394 11.314950 8.883045
44 H 14.021690 13.289695 11.253382 11.314776 8.650811
45 C 13.635301 13.102606 10.650417 11.010172 9.450560
46 H 13.403517 12.915318 10.408206 10.822660 9.385180
47 H 13.404108 12.915253 10.408275 10.822872 9.599496
48 H 14.717572 14.174283 11.736466 12.084606 10.403031
49 N 13.068868 12.444362 10.156482 10.383831 8.418882
31 32 33 34 35
31 F 0.000000
32 B 1.365206 0.000000
33 O 6.046563 5.198307 0.000000
34 O 5.949075 5.110261 2.192677 0.000000
35 C 9.841434 9.777857 10.529091 12.346139 0.000000
36 H 10.292961 10.128229 10.916274 12.722816 1.094548
37 H 9.691058 9.759634 10.980598 12.697929 1.090608
38 H 10.624024 10.580467 10.966338 12.867114 1.090632
39 N 8.662229 8.536144 9.077861 10.903073 1.454556
40 C 7.106364 6.494342 5.812948 3.626613 15.410305
41 C 8.963332 8.485387 8.240292 6.048070 17.749634
42 H 10.036231 9.554449 9.007518 6.822406 18.732132
43 H 8.652826 8.336965 8.490580 6.326107 17.730464
44 H 8.883190 8.336364 8.490564 6.326083 17.720101
45 C 9.453084 8.820870 7.030918 4.953929 17.259562
46 H 9.601408 8.832692 6.684209 4.706159 16.983508
47 H 9.388744 8.833220 6.684370 4.706322 16.994362
48 H 10.405477 9.805700 8.107267 6.041995 18.346425
49 N 8.420882 7.844105 6.930713 4.744716 16.749268
36 37 38 39 40
36 H 0.000000
37 H 1.778080 0.000000
38 H 1.778306 1.767447 0.000000
39 N 2.117046 2.090067 2.089935 0.000000
40 C 15.768891 15.625060 16.034077 14.005143 0.000000
41 C 18.099117 17.919298 18.401727 16.361447 2.445188
42 H 19.082040 18.924673 19.364704 17.332888 3.334818
43 H 18.127159 17.840638 18.383116 16.355819 2.785054
44 H 18.014391 17.880016 18.420761 16.355960 2.785000
45 C 17.620075 17.561242 17.806247 15.824599 2.438501
46 H 17.292254 17.341374 17.528137 15.549506 2.772729
47 H 17.409683 17.300824 17.488651 15.549411 2.772782
48 H 18.704587 18.642976 18.894793 16.912249 3.332150
49 N 17.105961 16.978025 17.358107 15.337308 1.369059
41 42 43 44 45
41 C 0.000000
42 H 1.088999 0.000000
43 H 1.096275 1.766268 0.000000
44 H 1.096273 1.766264 1.775119 0.000000
45 C 2.505966 2.534236 3.240810 3.240915 0.000000
46 H 3.240498 3.298935 4.113563 3.711207 1.096470
47 H 3.240400 3.298859 3.710942 4.113567 1.096471
48 H 2.537139 2.092546 3.300582 3.300667 1.088948
49 N 1.448780 2.077700 2.117760 2.117744 1.448266
46 47 48 49
46 H 0.000000
47 H 1.774161 0.000000
48 H 1.768039 1.768045 0.000000
49 N 2.115424 2.115442 2.079340 0.000000
Stoichiometry C21H19BF2N2O4
Framework group C1[X(C21H19BF2N2O4)]
Deg. of freedom 141
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 0.854523 -0.303766 -0.003210
2 6 0 1.791531 0.742146 -0.002456
3 6 0 3.195760 0.440838 0.000163
4 6 0 3.591925 -0.896300 0.002090
5 6 0 1.310624 -1.687515 -0.001169
6 1 0 3.892939 2.462866 -0.000486
7 6 0 4.197353 1.422812 0.001000
8 6 0 4.925488 -1.267091 0.004787
9 6 0 5.526887 1.082971 0.003630
10 1 0 5.153192 -2.323086 0.006186
11 1 0 6.270403 1.867753 0.004190
12 8 0 1.463789 1.990136 -0.004062
13 6 0 -0.538851 0.042661 -0.006390
14 8 0 -0.867602 1.298301 -0.008072
15 6 0 -1.602171 -0.900930 -0.008016
16 1 0 -1.344721 -1.949163 -0.006937
17 6 0 -4.026372 -1.328667 -0.011876
18 1 0 -3.846081 -2.400294 -0.012916
19 6 0 -5.341846 -0.904908 -0.011833
20 6 0 -6.427277 -1.853297 -0.014643
21 1 0 -6.204435 -2.913670 -0.020657
22 6 0 -7.720403 -1.460677 -0.014835
23 1 0 -8.540461 -2.168737 -0.014869
24 6 0 -7.082752 0.802216 -0.012957
25 1 0 -7.414678 1.833593 -0.011467
26 6 0 -5.772067 0.472210 -0.012606
27 1 0 -5.047709 1.275524 -0.016951
28 6 0 -2.904761 -0.478215 -0.010380
29 1 0 -3.061043 0.596758 -0.010813
30 9 0 -0.167023 3.193479 1.137501
31 9 0 -0.163878 3.196041 -1.147311
32 5 0 0.046352 2.477882 -0.005454
33 8 0 0.633815 -2.687122 -0.001450
34 8 0 2.680730 -1.901019 0.001460
35 6 0 -9.475293 0.255845 0.080136
36 1 0 -9.791070 0.349369 1.123961
37 1 0 -9.622097 1.213377 -0.420870
38 1 0 -10.101783 -0.487717 -0.413932
39 7 0 -8.078918 -0.138506 -0.021637
40 6 0 5.925473 -0.281157 0.005645
41 6 0 8.273607 0.400900 0.009129
42 1 0 9.253817 -0.073548 0.011455
43 1 0 8.211811 1.040261 -0.879249
44 1 0 8.208547 1.042211 0.895865
45 6 0 7.633177 -2.021849 0.010421
46 1 0 7.255793 -2.544613 0.897294
47 1 0 7.259116 -2.546305 -0.876863
48 1 0 8.719545 -2.096739 0.012532
49 7 0 7.250643 -0.625018 0.008394
---------------------------------------------------------------------
Rotational constants (GHZ): 0.4478626 0.0505819 0.0458987
Standard basis: VSTO-6G (5D, 7F)
There are 139 symmetry adapted basis functions of A symmetry.
Integral buffers will be 262144 words long.
Regular integral format.
Two-electron integral symmetry is turned off.
139 basis functions, 834 primitive gaussians, 139 cartesian basis functions
77 alpha electrons 77 beta electrons
nuclear repulsion energy 1481.5392186553 Hartrees.
Do NDO integrals.
One-electron integrals computed using PRISM.
NBasis= 139 RedAO= F NBF= 139
NBsUse= 139 1.00D-04 NBFU= 139
Simple Huckel Guess.
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A)
The electronic state of the initial guess is 1-A.
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.
Overlap will be assumed to be unity.
Keep J ints in memory in canonical form, NReq=983876.
SCF Done: E(RAM1) = -0.501829718871 A.U. after 17 cycles
Convg = 0.9324D-08 -V/T = 0.9986
Range of M.O.s used for correlation: 1 139
NBasis= 139 NAE= 77 NBE= 77 NFC= 0 NFV= 0
NROrb= 139 NOA= 77 NOB= 77 NVA= 62 NVB= 62
Orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A)
24 initial guesses have been made.
Convergence on wavefunction: 0.000001000000000
Iteration 1 Dimension 24 NMult 24
CISAX will form 24 AO SS matrices at one time.
New state 2 was old state 4
New state 3 was old state 6
New state 4 was old state 5
New state 5 was old state 2
New state 6 was old state 3
Iteration 2 Dimension 36 NMult 36
Iteration 3 Dimension 48 NMult 48
Iteration 4 Dimension 60 NMult 60
Iteration 5 Dimension 72 NMult 72
Iteration 6 Dimension 84 NMult 84
Iteration 7 Dimension 96 NMult 96
Iteration 8 Dimension 108 NMult 108
Iteration 9 Dimension 120 NMult 120
Iteration 10 Dimension 132 NMult 132
Iteration 11 Dimension 142 NMult 142
Iteration 12 Dimension 146 NMult 146
Iteration 13 Dimension 150 NMult 150
Iteration 14 Dimension 154 NMult 154
Iteration 15 Dimension 158 NMult 158
Iteration 16 Dimension 162 NMult 162
Iteration 17 Dimension 166 NMult 166
Iteration 18 Dimension 170 NMult 170
No map to state 6
Iteration 19 Dimension 174 NMult 174
Iteration 20 Dimension 178 NMult 178
Iteration 21 Dimension 182 NMult 182
Iteration 22 Dimension 184 NMult 184
Iteration 23 Dimension 186 NMult 186
Iteration 24 Dimension 188 NMult 188
Iteration 25 Dimension 190 NMult 190
Iteration 26 Dimension 192 NMult 192
Iteration 27 Dimension 194 NMult 194
Iteration 28 Dimension 196 NMult 196
Iteration 29 Dimension 198 NMult 198
Iteration 30 Dimension 200 NMult 200
Davidson failed to converge within maximum sub-space dimensions.
Restart with updated initial guess:
Iteration 1 Dimension 14 NMult 214
Iteration 2 Dimension 26 NMult 226
Iteration 3 Dimension 28 NMult 228
Iteration 4 Dimension 30 NMult 230
Iteration 5 Dimension 32 NMult 232
Iteration 6 Dimension 34 NMult 234
Iteration 7 Dimension 36 NMult 236
Iteration 8 Dimension 38 NMult 238
Iteration 9 Dimension 40 NMult 240
Iteration 10 Dimension 42 NMult 242
Iteration 11 Dimension 44 NMult 244
Iteration 12 Dimension 46 NMult 246
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
Ground to excited state transition electric dipole moments (Au):
state X Y Z Dip. S. Osc.
1 -4.7379 -0.0590 0.0032 22.4511 1.2819
2 -0.2159 -0.3042 -0.0008 0.1392 0.0104
3 1.0664 -0.1854 0.0047 1.1716 0.0918
4 0.1384 0.0073 0.0004 0.0192 0.0016
5 0.3960 -0.5396 0.0507 0.4505 0.0413
6 -0.0001 0.0000 0.1311 0.0172 0.0016
Ground to excited state transition velocity dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.5437 0.0023 0.0036 0.2957 2.3014
2 0.0277 0.0350 0.0000 0.0020 0.0118
3 -0.1870 0.0181 0.0025 0.0353 0.2002
4 -0.0221 -0.0040 0.0013 0.0005 0.0027
5 -0.0267 0.1159 -0.0519 0.0168 0.0816
6 0.0003 -0.0001 -0.1401 0.0196 0.0942
Ground to excited state transition magnetic dipole moments (Au):
state X Y Z
1 -0.0011 0.0392 0.9346
2 0.0002 0.0001 -1.5364
3 -0.0018 0.0489 1.0023
4 0.0007 0.0206 -0.5104
5 0.0159 -0.7927 -0.2238
6 0.1857 2.0793 -0.0016
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity)
1 10.8638 10.1403 2.2796 7.7612
Total R(velocity) tensor for State= 1
1 2 3
1 0.108638D+02 -0.127024D+03 -0.157089D+04
2 0.129568D+01 0.101403D+02 -0.203574D+03
3 0.685661D-01 -0.198149D+02 0.227965D+01
R(velocity) tensor in inp. orien. for State= 1
1 2 3
1 0.108638D+02 -0.127024D+03 -0.157089D+04
2 0.129568D+01 0.101403D+02 -0.203574D+03
3 0.685661D-01 -0.198149D+02 0.227965D+01
2 -0.0802 0.0638 0.1467 0.0434
Total R(velocity) tensor for State= 2
1 2 3
1 -0.802218D-01 0.951929D-01 0.181147D+03
2 -0.432139D-01 0.638264D-01 0.169177D+03
3 -0.222947D+00 0.176349D+00 0.146662D+00
R(velocity) tensor in inp. orien. for State= 2
1 2 3
1 -0.802218D-01 0.951929D-01 0.181147D+03
2 -0.432139D-01 0.638264D-01 0.169177D+03
3 -0.222947D+00 0.176349D+00 0.146662D+00
3 16.1125 5.9234 0.3609 7.4656
Total R(velocity) tensor for State= 3
1 2 3
1 0.161125D+02 0.107632D+03 0.426192D+03
2 0.357574D+00 0.592340D+01 -0.162887D+02
3 0.945893D+00 0.970402D+01 0.360941D+00
R(velocity) tensor in inp. orien. for State= 3
1 2 3
1 0.161125D+02 0.107632D+03 0.426192D+03
2 0.357574D+00 0.592340D+01 -0.162887D+02
3 0.945893D+00 0.970402D+01 0.360941D+00
4 -1.2462 -2.8562 -0.0441 -1.3822
Total R(velocity) tensor for State= 4
1 2 3
1 -0.124623D+01 0.640544D+01 -0.174319D+01
2 -0.280903D+00 -0.285617D+01 -0.138219D+02
3 -0.767477D-01 0.414729D+00 -0.440871D-01
R(velocity) tensor in inp. orien. for State= 4
1 2 3
1 -0.124623D+01 0.640544D+01 -0.174319D+01
2 -0.280903D+00 -0.285617D+01 -0.138219D+02
3 -0.767477D-01 0.414729D+00 -0.440871D-01
5 -438.7515 38.0433 -13.8339 -138.1807
Total R(velocity) tensor for State= 5
1 2 3
1 -0.438752D+03 -0.310971D+02 0.155848D+03
2 -0.378760D+02 0.380433D+02 0.104330D+03
3 0.849243D+01 -0.424609D+01 -0.138339D+02
R(velocity) tensor in inp. orien. for State= 5
1 2 3
1 -0.438752D+03 -0.310971D+02 0.155848D+03
2 -0.378760D+02 0.380433D+02 0.104330D+03
3 0.849243D+01 -0.424609D+01 -0.138339D+02
6 0.1933 0.0967 -0.0109 0.0931
Total R(velocity) tensor for State= 6
1 2 3
1 0.193340D+00 -0.359674D+00 0.638851D-03
2 -0.824868D-01 0.967143D-01 -0.229063D-03
3 -0.292368D+00 0.134397D+02 -0.108524D-01
R(velocity) tensor in inp. orien. for State= 6
1 2 3
1 0.193340D+00 -0.359674D+00 0.638851D-03
2 -0.824868D-01 0.967143D-01 -0.229063D-03
3 -0.292368D+00 0.134397D+02 -0.108524D-01
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length) R(au)
1 -3.7661 1.6370 -2.1252 -1.4181 -0.0030
2 0.0356 0.0294 -0.8205 -0.2518 -0.0005
3 1.3666 6.4164 -3.3185 1.4882 0.0032
4 -0.0647 -0.1056 0.1403 -0.0100 0.0000
5 -4.4606 -302.5051 8.0152 -99.6502 -0.2114
6 0.0106 0.0337 0.1517 0.0653 0.0001
1/2[<0|del|b>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (Au)
state X Y Z Dip. S. Osc.(frdel)
1 -2.5761 -0.0001 0.0000 2.5762 1.7175
2 -0.0060 -0.0107 0.0000 0.0166 0.0111
3 -0.1994 -0.0034 0.0000 0.2027 0.1351
4 -0.0031 0.0000 0.0000 0.0031 0.0021
5 -0.0106 -0.0625 -0.0026 0.0757 0.0505
6 0.0000 0.0000 -0.0184 0.0184 0.0122
Ground to excited state transition densities written to RWF 633
Excitation energies and oscillator strengths:
Excited State 1: Singlet-A 2.3305 eV 532.00 nm f=1.2819 <S**2>=0.000
76 -> 79 -0.14396
77 -> 78 0.65136
77 -> 79 -0.11487
This state for optimization and/or second-order correction.
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited State 2: Singlet-A 3.0539 eV 405.98 nm f=0.0104 <S**2>=0.000
73 -> 80 0.14694
74 -> 80 -0.12810
76 -> 80 0.11545
77 -> 80 0.65581
Excited State 3: Singlet-A 3.1972 eV 387.79 nm f=0.0918 <S**2>=0.000
74 -> 78 -0.14101
74 -> 83 -0.11468
75 -> 81 0.12663
76 -> 78 0.31449
76 -> 79 0.45127
76 -> 82 0.12590
77 -> 79 -0.24221
Excited State 4: Singlet-A 3.4497 eV 359.41 nm f=0.0016 <S**2>=0.000
75 -> 78 -0.17738
75 -> 79 -0.38557
75 -> 82 -0.16214
75 -> 83 0.12054
76 -> 81 0.40830
76 -> 82 0.21865
77 -> 81 -0.10991
Excited State 5: Singlet-A 3.7441 eV 331.14 nm f=0.0413 <S**2>=0.000
74 -> 78 0.36670
74 -> 79 0.18462
75 -> 81 0.10491
76 -> 79 0.22170
76 -> 82 0.16438
76 -> 83 -0.11617
77 -> 79 0.19393
77 -> 81 0.13721
77 -> 82 -0.24367
77 -> 84 -0.15053
Excited State 6: Singlet-A 3.7826 eV 327.78 nm f=0.0016 <S**2>=0.000
70 -> 85 0.18099
70 -> 87 0.16381
74 -> 85 -0.14177
74 -> 87 -0.12376
75 -> 85 0.11489
76 -> 85 -0.48090
76 -> 87 -0.35536
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 LETran= 112.
IDoAtm=1111111111111111111111111111111111111111111111111
Differentiating once with respect to electric field.
with respect to dipole field.
Differentiating once with respect to nuclear coordinates.
Electric field/nuclear overlap derivatives assumed to be zero.
Keep J ints in memory in canonical form, NReq=852552.
There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0.
LinEq1: Iter= 0 NonCon= 1 RMS=2.76D-03 Max=7.41D-02
AX will form 1 AO Fock derivatives at one time.
LinEq1: Iter= 1 NonCon= 1 RMS=6.56D-04 Max=2.79D-02
LinEq1: Iter= 2 NonCon= 1 RMS=1.63D-04 Max=5.86D-03
LinEq1: Iter= 3 NonCon= 1 RMS=3.37D-05 Max=7.99D-04
LinEq1: Iter= 4 NonCon= 1 RMS=8.90D-06 Max=1.88D-04
LinEq1: Iter= 5 NonCon= 1 RMS=1.67D-06 Max=3.24D-05
LinEq1: Iter= 6 NonCon= 1 RMS=4.21D-07 Max=7.86D-06
LinEq1: Iter= 7 NonCon= 1 RMS=1.08D-07 Max=1.98D-06
LinEq1: Iter= 8 NonCon= 1 RMS=1.72D-08 Max=2.51D-07
LinEq1: Iter= 9 NonCon= 1 RMS=3.19D-09 Max=5.28D-08
LinEq1: Iter= 10 NonCon= 1 RMS=5.20D-10 Max=7.79D-09
LinEq1: Iter= 11 NonCon= 1 RMS=1.19D-10 Max=1.69D-09
LinEq1: Iter= 12 NonCon= 0 RMS=2.72D-11 Max=7.33D-10
Linear equations converged to 1.000D-10 1.000D-09 after 12 iterations.
FileIO operation on non-existent file.
FileIO: IOper= 2 IFilNo(1)= -571 Len= 9730 IPos= 0 Q= 252665456
dumping /fiocom/, unit = 1 NFiles = 105 SizExt = 32768 WInBlk = 512
defal = F LstWrd = 14784512 FType=2 FMxFil=10000
Number 0 0 0 0 0 0 0 0
Base 1956796 654992 696832 419840 1611761 700416 1283584 785408
End 1956864 655360 697344 420352 1666560 704512 1411072 824832
End1 1956864 655360 697344 420352 1666560 704512 1411072 824832
Wr Pntr 1956796 654848 696832 419840 1501696 700416 1283584 785408
Rd Pntr 1956796 654848 696832 419840 1501696 700416 1283584 785408
Length 68 368 512 512 54799 4096 127488 39424
Number 0 0 25 26 501 502 503 507
Base 1967104 2006528 1956864 1961984 23552 41472 96256 98816
End 1977344 14784512 1961638 1966758 24552 43733 96576 99240
End1 1977344 14784512 1961984 1967104 24576 44032 96768 99328
Wr Pntr 1967105 2006528 1956864 1961984 23552 41472 96256 98816
Rd Pntr 1976835 2006528 1956864 1961984 23552 41472 96256 98816
Length 10240 12777984 4774 4774 1000 2261 320 424
Number 508 511 514 515 516 517 518 520
Base 409088 219648 489984 450560 420864 647168 617472 419328
End 409103 252802 499714 489480 450054 653979 646662 419333
End1 409600 252928 500224 489984 450560 654336 647168 419840
Wr Pntr 409088 219648 489984 450560 420864 647168 617472 419328
Rd Pntr 409088 219648 489984 450560 420864 647168 617472 419328
Length 15 33154 9730 38920 29190 6811 29190 5
Number 521 522 523 524 526 528 530 532
Base 403456 665600 654336 705024 666112 724480 655360 735232
End 403491 665878 654614 724345 685433 734210 665090 744962
End1 403968 666112 654848 724480 685568 734720 665600 745472
Wr Pntr 403456 665600 654336 705024 666112 724480 655360 735232
Rd Pntr 403456 665739 654336 724345 666112 734210 655360 735232
Length 35 278 278 19321 19321 9730 9730 9730
Number 534 536 538 545 547 548 551 552
Base 685568 745472 755712 698368 699392 765952 347136 346112
End 695298 755202 765442 698382 699670 785273 347161 346132
End1 695808 755712 765952 698880 699904 785408 347648 346624
Wr Pntr 685568 745472 755712 698368 699392 765952 347136 346112
Rd Pntr 685568 745472 755712 698368 699392 765952 347136 346112
Length 9730 9730 9730 14 278 19321 25 20
Number 559 562 563 565 569 572 575 577
Base 406016 339968 734720 408576 697856 500224 100864 407552
End 406017 345691 734790 408601 697857 616984 219528 407578
End1 406528 346112 735232 409088 698368 617472 219648 408064
Wr Pntr 406016 339968 734720 408576 697856 500224 100864 407552
Rd Pntr 406016 339968 734720 408576 697856 500224 100864 407552
Length 1 5723 70 25 1 116760 118664 26
Number 579 580 581 582 583 584 598 600
Base 346624 405504 408064 407040 406528 409600 44032 695808
End 346649 405644 408166 407249 406553 409894 44034 696359
End1 347136 406016 408576 407552 407040 410112 44544 696832
Wr Pntr 346624 405504 408064 407040 406528 409600 44032 695808
Rd Pntr 346624 405504 408064 407040 406528 409600 44032 695808
Length 25 140 102 209 25 294 2 551
Number 603 605 606 607 619 631 633 634
Base 1502698 420352 697344 698880 410112 1977344 1666560 1411072
End 1522159 420353 697484 698950 417221 2006438 1956796 1432022
End1 1522159 420864 697856 699392 417280 2006528 1956796 1432064
Wr Pntr 1522159 420352 697344 698880 410112 1977344 1666560 1411072
Rd Pntr 1502698 420352 697344 698880 410112 1977344 1666560 1411072
Length 19461 1 140 70 7109 29094 290236 20950
Number 635 655 665 670 672 674 694 695
Base 824832 1602031 96768 403968 22016 99328 699904 417280
End 1283166 1611761 98434 405311 22185 99689 700182 418827
End1 1283584 1611761 98816 405504 22528 99840 700416 419328
Wr Pntr 824832 1611761 96768 403968 22016 99328 699904 417280
Rd Pntr 824832 1602031 96768 403968 22016 99328 699904 417280
Length 458334 9730 1666 1343 169 361 278 1547
Number 698 701 768 770 989 991 992 993
Base 347648 252928 348160 704512 24576 37888 37376 23040
End 347942 339957 403237 704624 37076 41169 37381 23140
End1 348160 339968 403456 705024 37376 41472 37888 23552
Wr Pntr 347648 252928 348160 704512 24576 37888 37376 23040
Rd Pntr 347648 252928 348160 704512 24576 37888 37376 23040
Length 294 87029 55077 112 12500 3281 5 100
Number 994 995 996 997 998 999 3001 3003
Base 20480 22528 21504 99840 20992 44544 1491456 1496576
End 20510 22538 21604 100552 21192 95796 1496230 1501350
End1 20992 23040 22016 100864 21504 96256 1496576 1501696
Wr Pntr 20480 22528 21504 99840 20992 44544 1496230 1501350
Rd Pntr 20480 22528 21504 99840 20992 44544 1496230 1501350
Length 30 10 100 712 200 51252 4774 4774
Number 3026 9984 9985 9986 9987 9988 9989 9990
Base 1452032 1592301 1582571 1572841 1563111 1558337 1552408 1546479
End 1461762 1602031 1592301 1582571 1572841 1563111 1558337 1552408
End1 1462272 1602031 1592301 1582571 1572841 1563111 1558337 1552408
Wr Pntr 1452032 1592301 1592301 1572841 1566114 1558337 1552408 1552408
Rd Pntr 1452032 1592301 1592301 1572841 1566114 1558337 1552408 1546479
Length 9730 9730 9730 9730 9730 4774 5929 5929
Number 9991 9992 9993 9994 9995 9996 9997 9998
Base 1542635 654848 1536706 1531932 1528088 1522159 1501696 1462272
End 1546479 654992 1542635 1536706 1531932 1528088 1502698 1491366
End1 1546479 654992 1542635 1536706 1531932 1528088 1502698 1491456
Wr Pntr 1546479 654992 1536706 1536706 1531932 1528088 1501696 1462272
Rd Pntr 1542635 654848 1536706 1536706 1528088 1522159 1501696 1491366
Length 3844 144 5929 4774 3844 5929 1002 29094
Number 9999
Base 1432064
End 1451524
End1 1452032
Wr Pntr 1432064
Rd Pntr 1432064
Length 19460
dumping /fiocom/, unit = 2 NFiles = 8 SizExt = 0 WInBlk = 512
defal = F LstWrd = 826880 FType=2 FMxFil=10000
Number 0 508 522 536 538 634 635 998
Base 519717 20480 20695 41923 51653 20973 61383 20495
End 826880 20495 20973 51653 61383 41923 519717 20695
End1 826880 20495 20973 51653 61383 41923 519717 20695
Wr Pntr 519717 20480 20695 41923 51653 20973 61383 20495
Rd Pntr 519717 20480 20695 41923 51653 20973 61383 20495
Length 307163 15 278 9730 9730 20950 458334 200
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.
и нашел следующее объяснее ошибки, но не понимаю как сей рецепт нужно применить чтобы пофиксить баг. Собственно, обращаюсь к знающим людям за разьяснениями. Будьте добры выступить с предложениями.
Explanation of Error
This typically happens when you try to retrieve something from the checkpoint file (Opt=ReadFC or guess=read or geom=allcheck/modify) that is not there, either because you did not calculate it previously, or you ran out of disk space/time in the middle of a job and the information needed wasn't written to the checkpoint file.
Fixing the Error
Don't ask for the information in the checkpoint file (i.e. re-calculate or type in what you need)
