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AMBER Archive (2009)
Subject: [AMBER] partial charges from AM1-BCC and RESP differ a lot
From: xueqin pang (pangxueqintea_at_yahoo.com.cn)
Date: Wed Jun 10 2009 - 07:39:31 CDT
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Hello everyone,
I intend to get the partial charges of DPPC (C40H80NO8P) with RESP after optimization with Gauss. However the output of Gauss for the lipid (dppc) differs a lot from the input conformation.
What is more, after stimulating with AM1-BCC and RESP, the given partial charges of the gout is quite different, espancially for the N atom, which is .-0.58700 in AM1-BCC, but 0.060945 from RESP.
So do you have any suggestions on what to do with Gauss. and which partial change should I use?
The gin:
%chk=dppc.chk
%mem=800mb
%lindaworker=c0230:2
%nproc=4
#P opt HF/6-31G* freq SCF=Tight Pop=MK IOp(6/33=2)
dppc optimization
0 1
C 6.955 25.977 10.659
H 7.304 24.918 10.652
H 6.38 26.271 9.75
H 6.142 26.182 11.393
C 8.607 26.527 12.263
H 9.531 27.128 12.43
H 8.742 25.445 12.495
H 7.809 26.737 13.013
C 7.714 28.165 10.888
H 8.638 28.766 11.055
H 6.901 28.37 11.622
H 7.139 28.459 9.979
N 8.174 26.769 10.879
C 9.179 26.289 9.919
H 8.701 26.127 8.925
H 9.474 25.245 10.175
C 10.432 27.151 9.753
H 11.145 26.599 9.096
H 10.165 28.027 9.118
O 11.159 27.633 10.886
P 12.36 28.638 10.512
O 13.335 27.759 9.828
O 11.716 29.821 9.899
O 12.826 28.775 12.047
C 12.151 29.763 12.83
H 12.26 30.781 12.388
H 11.043 29.661 12.753
C 12.619 29.729 14.287
H 13.693 29.431 14.318
O 11.847 28.78 15.036
C 12.465 28.133 16.06
O 13.489 27.512 15.778
C 11.496 27.702 17.163
H 10.779 28.521 17.405
H 10.779 26.936 16.786
C 12.207 27.209 18.425
H 12.742 28.01 18.987
H 13.104 26.578 18.224
C 11.116 26.503 19.232
H 10.125 26.988 19.071
H 10.897 25.495 18.808
C 11.441 26.409 20.724
H 12.153 25.566 20.881
H 10.538 26.037 21.263
C 11.974 27.643 21.455
H 12.244 27.413 22.512
H 12.984 27.939 21.086
C 10.974 28.798 21.362
H 10.688 29.066 20.318
H 9.948 28.538 21.712
C 11.624 29.943 22.141
H 11.982 29.636 23.152
H 12.613 30.248 21.726
C 10.612 31.09 22.185
H 10.845 31.862 21.415
H 9.614 30.761 21.811
C 10.501 31.715 23.577
H 11.422 32.305 23.792
H 10.582 30.915 24.349
C 9.268 32.575 23.863
H 9.254 33.536 23.297
H 8.325 32.156 23.44
C 9.229 32.759 25.382
H 9.476 31.815 25.922
H 8.188 32.896 25.758
C 10.144 33.912 25.8
H 9.897 34.914 25.377
H 11.177 33.897 25.38
C 10.032 33.775 27.32
H 9.983 32.704 27.625
H 9.031 34.108 27.682
C 11.157 34.508 28.053
H 11.324 35.534 27.649
H 12.16 34.079 27.821
C 10.868 34.519 29.555
H 11.688 35.053 30.089
H 10.701 33.493 29.959
H 9.865 34.948 29.787
C 12.473 31.135 14.873
H 13.264 31.819 14.487
H 12.739 31.152 15.956
O 11.168 31.674 14.651
C 10.915 32.886 15.214
O 11.809 33.669 15.531
C 9.464 33.345 15.369
H 8.975 33.367 14.367
H 9.446 34.428 15.634
C 8.578 32.57 16.347
H 8.958 32.654 17.392
H 8.688 31.469 16.209
C 7.113 32.999 16.251
H 6.764 33.122 15.199
H 6.945 34.05 16.584
C 6.283 31.984 17.04
H 6.466 30.919 16.764
H 5.196 31.981 16.792
C 6.603 32.328 18.496
H 7.662 32.669 18.575
H 6.644 31.392 19.1
C 5.686 33.342 19.184
H 5.305 34.097 18.457
H 4.718 32.873 19.478
C 6.355 34.02 20.381
H 7.069 33.341 20.903
H 7.081 34.806 20.067
C 5.286 34.569 21.328
H 5.621 35.451 21.922
H 4.441 35.077 20.807
C 4.856 33.377 22.184
H 3.856 33.556 22.643
H 4.608 32.497 21.546
C 5.889 33.006 23.25
H 6.369 33.916 23.68
H 6.788 32.531 22.792
C 5.295 32.122 24.349
H 5.055 31.1 23.973
H 6.058 31.844 25.113
C 4.075 32.794 24.983
H 4.275 33.853 25.27
H 3.263 32.984 24.243
C 3.598 31.95 26.167
H 2.556 32.23 26.446
H 3.435 30.894 25.848
C 4.507 31.998 27.397
H 5.58 32.165 27.144
H 4.364 32.916 28.014
C 4.265 30.704 28.176
H 4.927 30.739 29.072
H 4.408 29.786 27.559
H 3.192 30.537 28.429
(END)
The gout:
Gaussian 03: IA32L-G03RevD.01 13-Oct-2005
4-Jun-2009
******************************************
%chk=dppc.chk
%mem=800mb
%lindaworker=c0230:2
SetLPE: input flags=""
SetLPE: new flags="-mp 2 -nodelist 'c0230' -opt 'Tsnet.c0230.speedfacto
r: 2'"
Will use up to 2 processors via Linda.
%nproc=4
Will use up to 4 processors via shared memory.
--------------------------------------------------
#P opt HF/6-31G* freq SCF=Tight Pop=MK IOp(6/33=2)
--------------------------------------------------
1/18=20,38=1/1,3;
2/9=110,17=6,18=5,40=1/2;
3/5=1,6=6,7=1,11=9,16=1,25=1,30=1/1,2,3;
4//1;
5/5=2,32=2,38=5/2;
6/7=2,8=2,9=2,10=2,15=8,20=1,28=1,33=2/1,2;
7//1,2,3,16;
1/18=20/3(3);
2/9=110/2;
6/7=2,8=2,9=2,10=2,15=8,19=2,20=1,28=1,33=2/1,2;
99//99;
2/9=110/2;
3/5=1,6=6,7=1,11=9,16=1,25=1,30=1/1,2,3;
4/5=5,16=3/1;
5/5=2,32=2,38=5/2;
7//1,2,3,16;
1/18=20/3(-5);
2/9=110/2;
6/7=2,8=2,9=2,10=2,15=8,19=2,20=1,28=1,33=2/1,2;
99/9=1/99;
Leave Link 1 at Thu Jun 4 09:35:40 2009, MaxMem= 104857600 cpu:
0.5
(Enter /home/yqjing/g03/l101.exe)
-----------------
dppc optimization
-----------------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
C 6.955 25.977 10.659
H 7.304 24.918 10.652
H 6.38 26.271 9.75
H 6.142 26.182 11.393
C 8.607 26.527 12.263
H 9.531 27.128 12.43
H 8.742 25.445 12.495
H 7.809 26.737 13.013
C 7.714 28.165 10.888
H 8.638 28.766 11.055
H 6.901 28.37 11.622
H 7.139 28.459 9.979
N 8.174 26.769 10.879
C 9.179 26.289 9.919
H 8.701 26.127 8.925
H 9.474 25.245 10.175
C 10.432 27.151 9.753
H 11.145 26.599 9.096
H 10.165 28.027 9.118
O 11.159 27.633 10.886
P 12.36 28.638 10.512
O 13.335 27.759 9.828
O 11.716 29.821 9.899
O 12.826 28.775 12.047
C 12.151 29.763 12.83
H 12.26 30.781 12.388
H 11.043 29.661 12.753
C 12.619 29.729 14.287
H 13.693 29.431 14.318
O 11.847 28.78 15.036
C 12.465 28.133 16.06
O 13.489 27.512 15.778
C 11.496 27.702 17.163
H 10.779 28.521 17.405
H 10.779 26.936 16.786
C 12.207 27.209 18.425
H 12.742 28.01 18.987
H 13.104 26.578 18.224
C 11.116 26.503 19.232
H 10.125 26.988 19.071
H 10.897 25.495 18.808
C 11.441 26.409 20.724
H 12.153 25.566 20.881
H 10.538 26.037 21.263
C 11.974 27.643 21.455
H 12.244 27.413 22.512
H 12.984 27.939 21.086
C 10.974 28.798 21.362
H 10.688 29.066 20.318
H 9.948 28.538 21.712
C 11.624 29.943 22.141
H 11.982 29.636 23.152
H 12.613 30.248 21.726
C 10.612 31.09 22.185
H 10.845 31.862 21.415
H 9.614 30.761 21.811
C 10.501 31.715 23.577
H 11.422 32.305 23.792
H 10.582 30.915 24.349
C 9.268 32.575 23.863
H 9.254 33.536 23.297
H 8.325 32.156 23.44
C 9.229 32.759 25.382
H 9.476 31.815 25.922
H 8.188 32.896 25.758
C 10.144 33.912 25.8
H 9.897 34.914 25.377
H 11.177 33.897 25.38
C 10.032 33.775 27.32
H 9.983 32.704 27.625
H 9.031 34.108 27.682
C 11.157 34.508 28.053
H 11.324 35.534 27.649
H 12.16 34.079 27.821
C 10.868 34.519 29.555
H 11.688 35.053 30.089
H 10.701 33.493 29.959
H 9.865 34.948 29.787
C 12.473 31.135 14.873
H 13.264 31.819 14.487
H 12.739 31.152 15.956
O 11.168 31.674 14.651
C 10.915 32.886 15.214
O 11.809 33.669 15.531
C 9.464 33.345 15.369
H 8.975 33.367 14.367
H 9.446 34.428 15.634
C 8.578 32.57 16.347
H 8.958 32.654 17.392
H 8.688 31.469 16.209
C 7.113 32.999 16.251
H 6.764 33.122 15.199
H 6.945 34.05 16.584
C 6.283 31.984 17.04
H 6.466 30.919 16.764
H 5.196 31.981 16.792
C 6.603 32.328 18.496
H 7.662 32.669 18.575
H 6.644 31.392 19.1
C 5.686 33.342 19.184
H 5.305 34.097 18.457
H 4.718 32.873 19.478
C 6.355 34.02 20.381
H 7.069 33.341 20.903
H 7.081 34.806 20.067
C 5.286 34.569 21.328
H 5.621 35.451 21.922
H 4.441 35.077 20.807
C 4.856 33.377 22.184
H 3.856 33.556 22.643
H 4.608 32.497 21.546
C 5.889 33.006 23.25
H 6.369 33.916 23.68
H 6.788 32.531 22.792
C 5.295 32.122 24.349
H 5.055 31.1 23.973
H 6.058 31.844 25.113
C 4.075 32.794 24.983
H 4.275 33.853 25.27
H 3.263 32.984 24.243
C 3.598 31.95 26.167
H 2.556 32.23 26.446
H 3.435 30.894 25.848
C 4.507 31.998 27.397
H 5.58 32.165 27.144
H 4.364 32.916 28.014
C 4.265 30.704 28.176
H 4.927 30.739 29.072
H 4.408 29.786 27.559
H 3.192 30.537 28.429
The partial charges from AM1-BCC
MOL
130 129 1 0 0
SMALL
bcc
@<TRIPOS>ATOM
1 C1 10.8690 3.0330 -2.3230 c3 1 MOL 0.08660
0
2 H1 10.3450 3.9640 -2.4780 hx 1 MOL 0.08240
0
3 H2 11.0570 2.5570 -3.2740 hx 1 MOL 0.08130
0
4 H3 11.8070 3.2230 -1.8230 hx 1 MOL 0.08490
0
5 C2 9.8710 2.7990 -0.1350 c3 1 MOL 0.06540
0
6 H4 9.3050 2.1860 0.5440 hx 1 MOL 0.18950
0
7 H5 9.3630 3.7400 -0.2880 hx 1 MOL 0.07160
0
8 H6 10.8600 2.9780 0.2630 hx 1 MOL 0.07560
0
9 C3 10.7580 0.8310 -1.3090 c3 1 MOL 0.06110
0
10 H7 10.2000 0.1790 -0.6510 hx 1 MOL 0.18030
0
11 H8 11.7330 1.0410 -0.8950 hx 1 MOL 0.07420
0
12 H9 10.8680 0.3770 -2.2840 hx 1 MOL 0.07650
0
13 N1 10.0380 2.1360 -1.4760 n4 1 MOL -0.58700
0
14 C4 8.7100 1.9510 -2.1860 c3 1 MOL 0.08810
0
15 H10 8.9520 1.7440 -3.2210 hx 1 MOL 0.06750
0
16 H11 8.2130 2.9100 -2.1320 hx 1 MOL 0.08780
0
17 C5 7.7790 0.8570 -1.6710 c3 1 MOL 0.17980
0
18 H12 6.9190 0.8910 -2.3350 h1 1 MOL 0.04970
0
19 H13 8.2310 -0.1190 -1.7640 h1 1 MOL 0.08820
0
20 O1 7.3770 1.1120 -0.3750 os 1 MOL -0.57810
0
21 P1 7.7600 0.0860 0.8800 p5 1 MOL 1.42440
0
22 O2 8.7160 -0.8910 0.3280 o 1 MOL -0.81550
0
23 O3 8.0810 0.9890 1.9940 o 1 MOL -0.81860
0
24 O4 6.3570 -0.6510 1.1220 os 1 MOL -0.55880
0
25 C6 5.3220 -0.0040 1.8200 c3 1 MOL 0.16880
0
26 H14 5.6890 0.3630 2.7690 h1 1 MOL 0.06980
0
27 H15 4.9470 0.8320 1.2450 h1 1 MOL 0.05680
0
28 C7 4.2180 -1.0150 2.0510 c3 1 MOL 0.14570
0
29 H16 4.6450 -1.9200 2.4550 h1 1 MOL 0.10270
0
30 O5 3.6430 -1.3040 0.7800 os 1 MOL -0.43290
0
31 C8 3.1030 -2.4970 0.5780 c 1 MOL 0.63380
0
32 O6 2.9830 -3.3230 1.4260 o 1 MOL -0.54760
0
33 C9 2.6630 -2.6550 -0.8570 c3 1 MOL -0.12780
0
34 H17 1.9940 -1.8300 -1.0860 hc 1 MOL 0.07540
0
35 H18 3.5410 -2.5060 -1.4790 hc 1 MOL 0.07800
0
36 C10 2.0020 -4.0000 -1.1450 c3 1 MOL -0.07950
0
37 H19 1.1560 -4.1250 -0.4780 hc 1 MOL 0.05690
0
38 H20 2.6970 -4.7980 -0.9040 hc 1 MOL 0.06000
0
39 C11 1.5580 -4.1190 -2.6050 c3 1 MOL -0.07820
0
40 H21 0.8270 -3.3450 -2.8270 hc 1 MOL 0.04060
0
41 H22 2.4110 -3.9160 -3.2500 hc 1 MOL 0.03650
0
42 C12 0.9970 -5.4960 -2.9850 c3 1 MOL -0.07650
0
43 H23 1.7760 -6.2400 -2.8330 hc 1 MOL 0.04340
0
44 H24 0.7840 -5.4960 -4.0530 hc 1 MOL 0.03870
0
45 C13 -0.2620 -5.9500 -2.2340 c3 1 MOL -0.08010
0
46 H25 -0.5060 -6.9550 -2.5710 hc 1 MOL 0.03970
0
47 H26 -0.0500 -6.0370 -1.1720 hc 1 MOL 0.04490
0
48 C14 -1.4870 -5.0550 -2.4370 c3 1 MOL -0.07860
0
49 H27 -1.2920 -4.0610 -2.0410 hc 1 MOL 0.03830
0
50 H28 -1.6670 -4.9270 -3.5040 hc 1 MOL 0.03810
0
51 C15 -2.7490 -5.6130 -1.7750 c3 1 MOL -0.07980
0
52 H29 -2.9590 -6.6020 -2.1790 hc 1 MOL 0.04000
0
53 H30 -2.5640 -5.7520 -0.7110 hc 1 MOL 0.04120
0
54 C16 -3.9770 -4.7200 -1.9620 c3 1 MOL -0.07890
0
55 H31 -3.7680 -3.7320 -1.5530 hc 1 MOL 0.03830
0
56 H32 -4.1580 -4.5760 -3.0260 hc 1 MOL 0.03830
0
57 C17 -5.2390 -5.2810 -1.3050 c3 1 MOL -0.07950
0
58 H33 -5.0470 -5.4340 -0.2460 hc 1 MOL 0.04150
0
59 H34 -5.4540 -6.2640 -1.7220 hc 1 MOL 0.03980
0
60 C18 -6.4610 -4.3770 -1.4920 c3 1 MOL -0.07790
0
61 H35 -6.2660 -3.4100 -1.0310 hc 1 MOL 0.03970
0
62 H36 -6.5910 -4.1840 -2.5550 hc 1 MOL 0.03710
0
63 C19 -7.7740 -4.9450 -0.9390 c3 1 MOL -0.07790
0
64 H37 -7.9690 -5.9110 -1.4020 hc 1 MOL 0.04070
0
65 H38 -8.5870 -4.2920 -1.2490 hc 1 MOL 0.03720
0
66 C20 -7.8200 -5.0940 0.5840 c3 1 MOL -0.07940
0
67 H39 -7.5750 -4.1380 1.0450 hc 1 MOL 0.03860
0
68 H40 -7.0570 -5.7950 0.9130 hc 1 MOL 0.04130
0
69 C21 -9.1830 -5.5660 1.0950 c3 1 MOL -0.07950
0
70 H41 -9.4330 -6.5170 0.6270 hc 1 MOL 0.03950
0
71 H42 -9.9500 -4.8610 0.7800 hc 1 MOL 0.03850
0
72 C22 -9.2380 -5.7240 2.6160 c3 1 MOL -0.08020
0
73 H43 -8.9880 -4.7750 3.0860 hc 1 MOL 0.03790
0
74 H44 -8.4750 -6.4320 2.9330 hc 1 MOL 0.03920
0
75 C23 -10.6030 -6.1940 3.1190 c3 1 MOL -0.09250
0
76 H45 -10.6110 -6.2960 4.1990 hc 1 MOL 0.03240
0
77 H46 -10.8670 -7.1580 2.6930 hc 1 MOL 0.03260
0
78 H47 -11.3840 -5.4890 2.8480 hc 1 MOL 0.03190
0
79 C24 3.1550 -0.5270 3.0160 c3 1 MOL 0.11520
0
80 H48 3.5850 -0.3780 3.9980 h1 1 MOL 0.06580
0
81 H49 2.3560 -1.2470 3.0990 h1 1 MOL 0.07130
0
82 O7 2.6420 0.7070 2.5340 os 1 MOL -0.43480
0
83 C25 1.6770 1.2880 3.2350 c 1 MOL 0.63180
0
84 O8 1.2390 0.8350 4.2430 o 1 MOL -0.54410
0
85 C26 1.2070 2.5650 2.5850 c3 1 MOL -0.12710
0
86 H50 2.0720 3.1950 2.4010 hc 1 MOL 0.07820
0
87 H51 0.5600 3.0680 3.2930 hc 1 MOL 0.07490
0
88 C27 0.4660 2.3040 1.2650 c3 1 MOL -0.07750
0
89 H52 -0.3650 1.6320 1.4580 hc 1 MOL 0.05150
0
90 H53 1.1320 1.7920 0.5770 hc 1 MOL 0.05980
0
91 C28 -0.0410 3.6000 0.6290 c3 1 MOL -0.07840
0
92 H54 0.7980 4.2840 0.5170 hc 1 MOL 0.03910
0
93 H55 -0.7360 4.0880 1.3070 hc 1 MOL 0.04360
0
94 C29 -0.6900 3.4180 -0.7490 c3 1 MOL -0.07650
0
95 H56 0.0510 2.9990 -1.4280 hc 1 MOL 0.04050
0
96 H57 -0.9370 4.4010 -1.1430 hc 1 MOL 0.03900
0
97 C30 -1.9480 2.5400 -0.8000 c3 1 MOL -0.08020
0
98 H58 -1.7090 1.5260 -0.4880 hc 1 MOL 0.04390
0
99 H59 -2.2600 2.4640 -1.8390 hc 1 MOL 0.03800
0
100 C31 -3.1260 3.0610 0.0280 c3 1 MOL -0.07870
0
101 H60 -2.8660 3.0660 1.0850 hc 1 MOL 0.03950
0
102 H61 -3.3180 4.0970 -0.2430 hc 1 MOL 0.03900
0
103 C32 -4.3940 2.2240 -0.1670 c3 1 MOL -0.07890
0
104 H62 -4.6970 2.2680 -1.2100 hc 1 MOL 0.04090
0
105 H63 -4.1550 1.1810 0.0290 hc 1 MOL 0.03940
0
106 C33 -5.5670 2.6160 0.7410 c3 1 MOL -0.07760
0
107 H64 -6.3820 1.9140 0.5720 hc 1 MOL 0.03950
0
108 H65 -5.2630 2.4770 1.7770 hc 1 MOL 0.03890
0
109 C34 -6.1110 4.0430 0.5850 c3 1 MOL -0.07870
0
110 H66 -6.8790 4.1830 1.3400 hc 1 MOL 0.03810
0
111 H67 -5.3320 4.7660 0.8160 hc 1 MOL 0.04080
0
112 C35 -6.6900 4.3520 -0.7990 c3 1 MOL -0.07860
0
113 H68 -7.4590 3.6180 -1.0410 hc 1 MOL 0.04030
0
114 H69 -5.9120 4.2290 -1.5480 hc 1 MOL 0.03830
0
115 C36 -7.2730 5.7640 -0.9490 c3 1 MOL -0.07800
0
116 H70 -6.5230 6.4950 -0.6520 hc 1 MOL 0.03950
0
117 H71 -7.4650 5.9380 -2.0040 hc 1 MOL 0.03840
0
118 C37 -8.5610 6.0090 -0.1540 c3 1 MOL -0.07850
0
119 H72 -9.3140 5.2860 -0.4620 hc 1 MOL 0.04020
0
120 H73 -8.3760 5.8250 0.9000 hc 1 MOL 0.03880
0
121 C38 -9.1340 7.4250 -0.2950 c3 1 MOL -0.07860
0
122 H74 -9.9470 7.5380 0.4200 hc 1 MOL 0.03750
0
123 H75 -8.3750 8.1510 -0.0050 hc 1 MOL 0.03950
0
124 C39 -9.6620 7.7760 -1.6880 c3 1 MOL -0.08060
0
125 H76 -8.8560 7.7370 -2.4160 hc 1 MOL 0.03920
0
126 H77 -10.3890 7.0260 -1.9950 hc 1 MOL 0.03850
0
127 C40 -10.3110 9.1600 -1.7390 c3 1 MOL -0.09280
0
128 H78 -10.6770 9.3870 -2.7360 hc 1 MOL 0.03220
0
129 H79 -9.6020 9.9350 -1.4620 hc 1 MOL 0.03180
0
130 H80 -11.1530 9.2240 -1.0560 hc 1 MOL 0.03210
0
@<TRIPOS>BOND
1 1 2 1
2 1 3 1
3 1 4 1
4 1 13 1
5 5 6 1
6 5 7 1
7 5 8 1
8 5 13 1
9 9 10 1
10 9 11 1
11 9 12 1
12 9 13 1
13 13 14 1
14 14 15 1
15 14 16 1
16 14 17 1
17 17 18 1
18 17 19 1
19 17 20 1
20 20 21 1
21 21 22 1
22 21 23 1
23 21 24 1
24 24 25 1
25 25 26 1
26 25 27 1
27 25 28 1
28 28 29 1
29 28 30 1
30 28 79 1
31 30 31 1
32 31 32 2
33 31 33 1
34 33 34 1
35 33 35 1
36 33 36 1
37 36 37 1
38 36 38 1
39 36 39 1
40 39 40 1
41 39 41 1
42 39 42 1
43 42 43 1
44 42 44 1
45 42 45 1
46 45 46 1
47 45 47 1
48 45 48 1
49 48 49 1
50 48 50 1
51 48 51 1
52 51 52 1
53 51 53 1
54 51 54 1
55 54 55 1
56 54 56 1
57 54 57 1
58 57 58 1
59 57 59 1
60 57 60 1
61 60 61 1
62 60 62 1
63 60 63 1
64 63 64 1
65 63 65 1
66 63 66 1
67 66 67 1
68 66 68 1
69 66 69 1
70 69 70 1
71 69 71 1
72 69 72 1
73 72 73 1
74 72 74 1
75 72 75 1
76 75 76 1
77 75 77 1
78 75 78 1
79 79 80 1
80 79 81 1
81 79 82 1
82 82 83 1
83 83 84 2
84 83 85 1
85 85 86 1
86 85 87 1
87 85 88 1
88 88 89 1
89 88 90 1
90 88 91 1
91 91 92 1
92 91 93 1
93 91 94 1
94 94 95 1
95 94 96 1
96 94 97 1
97 97 98 1
98 97 99 1
99 97 100 1
100 100 101 1
101 100 102 1
102 100 103 1
103 103 104 1
104 103 105 1
105 103 106 1
106 106 107 1
107 106 108 1
108 106 109 1
109 109 110 1
110 109 111 1
111 109 112 1
112 112 113 1
113 112 114 1
114 112 115 1
115 115 116 1
116 115 117 1
117 115 118 1
118 118 119 1
119 118 120 1
120 118 121 1
121 121 122 1
122 121 123 1
123 121 124 1
124 124 125 1
125 124 126 1
126 124 127 1
127 127 128 1
128 127 129 1
129 127 130 1
@<TRIPOS>SUBSTRUCTURE
1 MOL 1 TEMP 0 **** **** 0 ROOT
(END)
The partial charges from RESP
0 0 2
This is a remark line
DPP.res
DPP INT 0
CORRECT OMIT DU BEG
0.0000
1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000
2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000
3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000
4 C23 CT M 3 2 1 1.540 111.208 180.000 -0.079099
5 H45 HC E 4 3 2 1.085 89.577 -84.605 0.015179
6 H46 HC E 4 3 2 1.086 75.937 23.841 0.015179
7 H47 HC E 4 3 2 1.086 44.041 158.973 0.015179
8 C22 CT M 4 3 2 1.529 153.237 133.058 0.041505
9 H43 HC E 8 4 3 1.088 109.339 81.074 -0.003811
10 H44 HC E 8 4 3 1.088 109.282 -162.965 -0.003811
11 C21 CT M 8 4 3 1.530 113.010 -40.945 -0.016550
12 H41 HC E 11 8 4 1.089 109.193 -58.007 0.007015
13 H42 HC E 11 8 4 1.088 109.223 57.767 0.007015
14 C20 CT M 11 8 4 1.530 113.315 179.927 0.004249
15 H39 HC E 14 11 8 1.089 109.252 -58.540 0.003792
16 H40 HC E 14 11 8 1.087 108.977 57.164 0.003792
17 C19 CT M 14 11 8 1.531 112.891 179.753 -0.015161
18 H37 HC E 17 14 11 1.089 109.347 -61.103 -0.000205
19 H38 HC E 17 14 11 1.088 108.629 54.286 -0.000205
20 C18 CT M 17 14 11 1.534 114.863 175.770 -0.003563
21 H35 HC E 20 17 14 1.089 109.241 -56.892 0.000269
22 H36 HC E 20 17 14 1.088 108.398 -172.094 0.000269
23 C17 CT M 20 17 14 1.531 114.863 66.238 0.015644
24 H33 HC E 23 20 17 1.087 110.057 -62.287 -0.000183
25 H34 HC E 23 20 17 1.089 109.176 54.038 -0.000183
26 C16 CT M 23 20 17 1.529 112.920 175.756 -0.007299
27 H31 HC E 26 23 20 1.090 109.248 57.693 -0.004098
28 H32 HC E 26 23 20 1.089 109.337 -58.123 -0.004098
29 C15 CT M 26 23 20 1.530 113.312 179.729 0.004275
30 H29 HC E 29 26 23 1.089 109.272 57.674 0.000160
31 H30 HC E 29 26 23 1.089 109.289 -58.172 0.000160
32 C14 CT M 29 26 23 1.530 113.341 179.768 0.018167
33 H27 HC E 32 29 26 1.088 108.879 56.992 0.001145
34 H28 HC E 32 29 26 1.090 109.280 -58.588 0.001145
35 C13 CT M 32 29 26 1.531 112.916 179.519 -0.004973
36 H25 HC E 35 32 29 1.088 108.641 54.057 -0.000664
37 H26 HC E 35 32 29 1.086 109.429 -61.036 -0.000664
38 C12 CT M 35 32 29 1.535 114.751 174.776 -0.051649
39 H23 HC E 38 35 32 1.088 108.467 -175.649 0.013815
40 H24 HC E 38 35 32 1.089 108.630 -60.761 0.013815
41 C11 CT M 38 35 32 1.535 116.369 61.742 0.001676
42 H21 HC E 41 38 35 1.088 110.019 -62.168 -0.005759
43 H22 HC E 41 38 35 1.089 107.883 -177.187 -0.005759
44 C10 CT M 41 38 35 1.531 114.329 61.561 0.055940
45 H19 HC E 44 41 38 1.085 110.572 -63.470 0.008204
46 H20 HC E 44 41 38 1.085 109.901 53.395 0.008204
47 C9 CT M 44 41 38 1.526 111.973 174.935 -0.066559
48 H17 HC E 47 44 41 1.087 111.268 58.128 0.015287
49 H18 HC E 47 44 41 1.086 111.280 -59.633 0.015287
50 C8 C M 47 44 41 1.509 113.452 179.476 0.770783
51 O6 O E 50 47 44 1.190 125.138 1.098 -0.605332
52 O5 OS M 50 47 44 1.325 110.979 -178.658 -0.433085
53 C7 CT M 52 50 47 1.425 118.891 -174.851 0.036630
54 C6 CT 3 53 52 50 1.515 107.069 151.129 0.139595
55 O4 OS S 54 53 52 1.406 107.763 -68.836 -0.375164
56 P1 P 3 55 54 53 1.603 120.503 -172.164 1.116057
57 O1 OS S 56 55 54 1.666 101.284 -77.839 -0.438010
58 C5 CT 3 57 56 55 1.381 121.772 -104.487 0.158376
59 C4 CT 3 58 57 56 1.526 111.223 -117.421 0.052280
60 N1 N3 3 59 58 57 1.517 117.612 63.022 0.060945
61 C1 CT 3 60 59 58 1.487 107.221 168.063 -0.029176
62 H1 HP E 61 60 59 1.080 109.308 57.466 0.074576
63 H2 HP E 61 60 59 1.080 109.444 -62.778 0.074576
64 H3 HP E 61 60 59 1.080 109.132 177.389 0.074576
65 C2 CT 3 60 59 58 1.505 111.932 -74.064 -0.029176
66 H4 HP E 65 60 59 1.076 111.698 64.376 0.074576
67 H5 HP E 65 60 59 1.080 108.040 -56.460 0.074576
68 H6 HP E 65 60 59 1.081 107.424 -174.815 0.074576
69 C3 CT 3 60 59 58 1.500 111.482 49.252 -0.029176
70 H7 HP E 69 60 59 1.081 110.161 -65.182 0.074576
71 H8 HP E 69 60 59 1.080 107.874 174.154 0.074576
72 H9 HP E 69 60 59 1.081 108.290 55.605 0.074576
73 H10 HP E 59 58 57 1.083 108.775 -176.609 0.025840
74 H11 HP E 59 58 57 1.081 109.784 -57.833 0.025840
75 H12 H1 E 58 57 56 1.087 109.709 127.196 0.051413
76 H13 H1 E 58 57 56 1.080 111.699 7.632 0.051413
77 O2 O2 E 56 55 54 1.474 108.625 170.851 -0.744831
78 O3 O2 E 56 55 54 1.470 111.053 32.172 -0.744831
79 H14 H1 E 54 53 52 1.082 109.875 171.324 0.059941
80 H15 H1 E 54 53 52 1.082 110.135 51.526 0.059941
81 H16 H1 E 53 52 50 1.079 108.879 33.217 0.147756
82 C24 CT M 53 52 50 1.516 110.494 -85.239 -0.162256
83 H48 H1 E 82 53 52 1.082 110.072 175.917 0.164301
84 H49 H1 E 82 53 52 1.079 110.695 56.046 0.164301
85 O7 OS M 82 53 52 1.421 108.467 -64.455 -0.316419
86 C25 C M 85 82 53 1.327 117.631 178.884 0.692669
87 O8 O E 86 85 82 1.189 123.309 0.855 -0.579941
88 C26 CT M 86 85 82 1.508 111.702 -178.401 -0.098313
89 H50 HC E 88 86 85 1.086 108.426 -52.895 0.030182
90 H51 HC E 88 86 85 1.083 107.320 -169.906 0.030182
91 C27 CT M 88 86 85 1.536 112.139 68.392 0.015952
92 H52 HC E 91 88 86 1.086 108.756 56.564 0.025988
93 H53 HC E 91 88 86 1.086 109.191 -59.710 0.025988
94 C28 CT M 91 88 86 1.530 111.908 178.477 -0.028828
95 H54 HC E 94 91 88 1.088 108.644 54.577 0.012742
96 H55 HC E 94 91 88 1.087 109.448 -60.698 0.012742
97 C29 CT M 94 91 88 1.534 114.399 175.261 -0.051281
98 H56 HC E 97 94 91 1.089 108.536 -60.625 0.012528
99 H57 HC E 97 94 91 1.087 108.320 -175.345 0.012528
100 C30 CT M 97 94 91 1.535 116.388 62.023 -0.009614
101 H58 HC E 100 97 94 1.088 110.102 -62.162 0.004740
102 H59 HC E 100 97 94 1.087 107.870 -177.143 0.004740
103 C31 CT M 100 97 94 1.531 114.703 61.656 0.015556
104 H60 HC E 103 100 97 1.089 110.053 -64.012 0.015637
105 H61 HC E 103 100 97 1.088 108.970 52.110 0.015637
106 C32 CT M 103 100 97 1.532 112.462 174.390 -0.020854
107 H62 HC E 106 103 100 1.087 109.316 -61.435 0.005187
108 H63 HC E 106 103 100 1.088 108.608 53.600 0.005187
109 C33 CT M 106 103 100 1.534 114.703 174.306 -0.048339
110 H64 HC E 109 106 103 1.089 108.401 -175.794 0.017343
111 H65 HC E 109 106 103 1.089 108.487 -61.201 0.017343
112 C34 CT M 109 106 103 1.535 116.633 61.379 0.000852
113 H66 HC E 112 109 106 1.086 107.445 -175.913 0.000719
114 H67 HC E 112 109 106 1.088 110.031 -61.121 0.000719
115 C35 CT M 112 109 106 1.532 114.412 62.213 -0.014890
116 H68 HC E 115 112 109 1.090 109.352 55.206 0.008334
117 H69 HC E 115 112 109 1.087 109.223 -60.386 0.008334
118 C36 CT M 115 112 109 1.535 114.673 178.292 -0.026679
119 H70 HC E 118 115 112 1.089 109.231 53.615 0.011663
120 H71 HC E 118 115 112 1.086 108.021 168.728 0.011663
121 C37 CT M 118 115 112 1.533 114.542 -69.305 -0.030246
122 H72 HC E 121 118 115 1.088 109.165 -57.868 0.015497
123 H73 HC E 121 118 115 1.086 109.457 58.055 0.015497
124 C38 CT M 121 118 115 1.534 114.431 179.439 -0.027599
125 H74 HC E 124 121 118 1.089 108.326 -171.362 0.011212
126 H75 HC E 124 121 118 1.090 109.291 -56.258 0.011212
127 C39 CT M 124 121 118 1.531 115.101 67.092 0.036914
128 H76 HC E 127 124 121 1.087 110.218 -62.287 0.002819
129 H77 HC E 127 124 121 1.089 109.210 54.209 0.002819
130 C40 CT M 127 124 121 1.529 112.598 175.826 -0.090608
131 H78 HC E 130 127 124 1.086 111.269 179.961 0.018283
132 H79 HC E 130 127 124 1.086 111.108 59.894 0.018283
133 H80 HC E 130 127 124 1.086 111.182 -60.014 0.018283
LOOP
IMPROPER
C9 O6 C8 O5
C26 O8 C25 O7
DONE
STOP
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