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root/freemol/branches/sync4pymol12/src/mengine/src/eobpw.c
Revision: 93
Committed: Sat Jan 17 23:24:55 2009 UTC (13 years, 4 months ago) by wdelano
File size: 137922 byte(s)
Log Message:
branch created
Line File contents
1 #define EXTERN extern
2
3 #include "pcwin.h"
4 #include "pcmod.h"
5 #include "energies.h"
6 #include "angles.h"
7 #include "derivs.h"
8 #include "hess.h"
9
10
11 EXTERN struct t_minim_values {
12 int iprint, ndc, nconst;
13 float dielc;
14 } minim_values;
15
16 void eopbend_wilson(void);
17 void eopbend_wilson1(void);
18 void eopbend_wilson2(int);
19 double term1aa (double,double,double,double,double, double, double);
20
21 void eopbend_wilson()
22 {
23 int i,ia,ib,ic,id;
24 double e,angle,dot,cosine;
25 double dt,dt2;
26 double xia,yia,zia;
27 double xib,yib,zib;
28 double xic,yic,zic;
29 double xid,yid,zid;
30 double xab,yab,zab,rab2,rab;
31 double xbc,ybc,zbc,rbc2,rbc;
32 double xbd,ybd,zbd,rbd2,rbd;
33 double sine;
34
35 energies.eopb = 0.0;
36
37 if (minim_values.iprint)
38 {
39 fprintf(pcmlogfile,"\nWilson Out of Plane Bending Terms\n");
40 fprintf(pcmlogfile," At1 At2 At3 At4 Angle Oopconst Eoop\n");
41 }
42
43 for (i=0; i < angles.nang; i++)
44 {
45 if (angles.angin[i] == TRUE)
46 {
47 ia = angles.i13[i][0];
48 ib = angles.i13[i][1];
49 ic = angles.i13[i][2];
50 id = angles.i13[i][3];
51 if (atom[ia].use || atom[ib].use || atom[ic].use || atom[id].use)
52 {
53 xia = atom[ia].x;
54 yia = atom[ia].y;
55 zia = atom[ia].z;
56 xib = atom[ib].x;
57 yib = atom[ib].y;
58 zib = atom[ib].z;
59 xic = atom[ic].x;
60 yic = atom[ic].y;
61 zic = atom[ic].z;
62 xid = atom[id].x;
63 yid = atom[id].y;
64 zid = atom[id].z;
65
66 xab = xia - xib;
67 yab = yia - yib;
68 zab = zia - zib;
69 rab2 = (xab*xab+yab*yab+zab*zab);
70 rab = sqrt(rab2);
71
72 xbc = xic - xib;
73 ybc = yic - yib;
74 zbc = zic - zib;
75 rbc2 = xbc*xbc+ybc*ybc+zbc*zbc;
76 rbc = sqrt(rbc2);
77
78 if (rab2 != 0.0 && rbc2 != 0.0)
79 {
80 dot = xab*xbc + yab*ybc + zab*zbc;
81 cosine = dot /(rab*rbc);
82 if (cosine < -1.0)
83 cosine = -1.0;
84 if (cosine > 1.0)
85 cosine = 1.0;
86 sine = sqrt(1.00-cosine*cosine);
87
88 xbd = atom[id].x - atom[ib].x;
89 ybd = atom[id].y - atom[ib].y;
90 zbd = atom[id].z - atom[ib].z;
91 rbd2 = xbd*xbd+ybd*ybd+zbd*zbd;
92 rbd = sqrt(rbd2);
93
94 cosine = ( xbd*(yab*zbc-zab*ybc) + ybd*(zab*xbc-xab*zbc) + zbd*(xab*ybc-yab*xbc))/((rab*rbc*rbd)*sine);
95
96 angle = radian * asin(cosine);
97 dt = angle;
98 dt2 = dt * dt;
99 e = units.angunit * angles.copb[i] * dt2;
100 energies.eopb += e;
101 atom[ia].energy += e;
102 atom[ib].energy += e;
103 atom[ic].energy += e;
104 atom[id].energy += e;
105 if (minim_values.iprint)
106 fprintf(pcmlogfile,"Oop: %-4d- %-4d- %-4d- %-4d %-8.3f %-8.3f = %-8.4f\n",ia,ib,ic,id,
107 angle, angles.copb[i],e);
108 }
109
110 }
111 }
112 }
113 }
114
115 void eopbend_wilson1()
116 {
117 int i,ia,ib,ic,id;
118 double e,angle,dot,cosine;
119 double dt,dt2;
120 double xia,yia,zia;
121 double xib,yib,zib;
122 double xic,yic,zic;
123 double xid,yid,zid;
124 double xab,yab,zab,rab2,rab;
125 double xbc,ybc,zbc,rbc2,rbc;
126 double xbd,ybd,zbd,rbd2,rbd;
127 double sine;
128 double deddt, terma, denom,termc;
129 double dedxia, dedxib, dedxic, dedxid;
130 double dedyia, dedyib, dedyic, dedyid;
131 double dedzia, dedzib, dedzic, dedzid;
132
133 energies.eopb = 0.0;
134 for (i=0; i <= natom; i++)
135 {
136 deriv.deopb[i][0] = 0.0;
137 deriv.deopb[i][1] = 0.0;
138 deriv.deopb[i][2] = 0.0;
139 }
140
141 for (i=0; i < angles.nang; i++)
142 {
143 if (angles.angin[i] == TRUE)
144 {
145 ia = angles.i13[i][0];
146 ib = angles.i13[i][1];
147 ic = angles.i13[i][2];
148 id = angles.i13[i][3];
149 if (atom[ia].use || atom[ib].use || atom[ic].use || atom[id].use)
150 {
151 xia = atom[ia].x;
152 yia = atom[ia].y;
153 zia = atom[ia].z;
154 xib = atom[ib].x;
155 yib = atom[ib].y;
156 zib = atom[ib].z;
157 xic = atom[ic].x;
158 yic = atom[ic].y;
159 zic = atom[ic].z;
160 xid = atom[id].x;
161 yid = atom[id].y;
162 zid = atom[id].z;
163
164 xab = xia - xib;
165 yab = yia - yib;
166 zab = zia - zib;
167 rab2 = (xab*xab+yab*yab+zab*zab);
168 rab = sqrt(rab2);
169
170 xbc = xic - xib;
171 ybc = yic - yib;
172 zbc = zic - zib;
173 rbc2 = xbc*xbc+ybc*ybc+zbc*zbc;
174 rbc = sqrt(rbc2);
175
176 if (rab2 != 0.0 && rbc2 != 0.0)
177 {
178 dot = xab*xbc + yab*ybc + zab*zbc;
179 cosine = dot /(rab*rbc);
180 if (cosine < -1.0)
181 cosine = -1.0;
182 if (cosine > 1.0)
183 cosine = 1.0;
184 sine = sqrt(1.00-cosine*cosine);
185
186 xbd = atom[id].x - atom[ib].x;
187 ybd = atom[id].y - atom[ib].y;
188 zbd = atom[id].z - atom[ib].z;
189 rbd2 = xbd*xbd+ybd*ybd+zbd*zbd;
190 rbd = sqrt(rbd2);
191
192 cosine = ( xbd*(yab*zbc-zab*ybc) + ybd*(zab*xbc-xab*zbc) + zbd*(xab*ybc-yab*xbc))/((rab*rbc*rbd)*sine);
193
194 angle = radian * asin(cosine);
195 dt = angle;
196 dt2 = dt * dt;
197 e = units.angunit * angles.copb[i] * dt2;
198 energies.eopb += e;
199
200 deddt = 2.0*units.angunit*angles.copb[i]*dt;
201 deddt *= radian;
202
203 terma = xbd*(yab*zbc-zab*ybc) + ybd*(zab*xbc-xab*zbc) + zbd*(xab*ybc - yab*xbc);
204 termc = rab*rbc*rbd*sine;
205 denom = sqrt(1.00 - (terma*terma)/(rab2*rbd2*rbc2*sine*sine));
206
207 dedxia = (-(terma*( (2.0*xab*dot*dot)/(rab2*rab2*rbc2) - (2.0*xbc*dot)/(rab2*rbc2))/(2.0*termc*sine*sine) )
208 - (xab*terma)/(rab2*termc) + (ybc*zbd-ybd*zbc)/termc ) / denom;
209 dedyia = (-(terma*( (2.0*yab*dot*dot)/(rab2*rab2*rbc2) - (2.0*ybc*dot)/(rab2*rbc2))/(2.0*termc*sine*sine) )
210 - (yab*terma)/(rab2*termc) + (zbc*xbd-zbd*xbc)/termc ) / denom;
211 dedzia = (-(terma*( (2.0*zab*dot*dot)/(rab2*rab2*rbc2) - (2.0*zbc*dot)/(rab2*rbc2))/(2.0*termc*sine*sine) )
212 - (zab*terma)/(rab2*termc) + (xbc*ybd-xbd*ybc)/termc ) / denom;
213
214 dedxib = ( (xbd*terma)/(termc*rbd2) + (ybc*zab-yab*zbc+ybd*(zic-zia)+zbd*(yia-yic))/termc
215 +(xbc*terma)/(termc*rbc2) + (xab*terma)/(termc*rab2)
216 -( (-(2.0*xbc*dot*dot)/(rab2*rbc2*rbc2) - (2.0*(2.0*xib-xia-xic)*dot)/(rab2*rbc2)
217 -(2.0*xab*dot*dot)/(rab2*rab2*rbc2))*terma)/(2.0*termc*sine*sine) )/ denom;
218
219 dedyib = ( (ybd*terma)/(termc*rbd2) + (xab*zbc-zab*xbc+xbd*(zab-zbc)+zbd*(xic-xia))/termc
220 +(ybc*terma)/(termc*rbc2) + (yab*terma)/(termc*rab2)
221 -( (-(2.0*ybc*dot*dot)/(rab2*rbc2*rbc2) - (2.0*(2.0*yib-yia-yic)*dot)/(rab2*rbc2)
222 -(2.0*yab*dot*dot)/(rab2*rab2*rbc2))*terma)/(2.0*termc*sine*sine) )/ denom;
223
224 dedzib = ( (zbd*terma)/(termc*rbd2) + (xbc*yab-xab*ybc+xbd*(ybc-yab)+ybd*(xia-xic))/termc
225 +(zbc*terma)/(termc*rbc2) + (zab*terma)/(termc*rab2)
226 -( (-(2.0*zbc*dot*dot)/(rab2*rbc2*rbc2) - (2.0*(2.0*zib-zia-zic)*dot)/(rab2*rbc2)
227 -(2.0*zab*dot*dot)/(rab2*rab2*rbc2))*terma)/(2.0*termc*sine*sine) )/ denom;
228
229 dedxic = (-(terma*( (2.0*xbc*dot*dot)/(rab2*rbc2*rbc2) - (2.0*xab*dot)/(rab2*rbc2) )/(2.0*termc*sine*sine) )
230 - (xbc*terma)/(rbc2*termc) + (zab*ybd-yab*zbd)/termc ) / denom;
231 dedyic = (-(terma*( (2.0*ybc*dot*dot)/(rab2*rbc2*rbc2) - (2.0*yab*dot)/(rab2*rbc2) )/(2.0*termc*sine*sine) )
232 - (ybc*terma)/(rbc2*termc) + (xab*zbd-zab*xbd)/termc ) / denom;
233 dedzic = (-(terma*( (2.0*zbc*dot*dot)/(rab2*rbc2*rbc2) - (2.0*zab*dot)/(rab2*rbc2) )/(2.0*termc*sine*sine) )
234 - (zbc*terma)/(rbc2*termc) + (yab*xbd-xab*ybd)/termc ) / denom;
235
236 dedxid = ( (yab*zbc-zab*ybc)/termc - (xbd*terma)/(rbd2*termc) )/ denom;
237 dedyid = ( (zab*xbc-xab*zbc)/termc - (ybd*terma)/(rbd2*termc) )/ denom;
238 dedzid = ( (xab*ybc-yab*xbc)/termc - (zbd*terma)/(rbd2*termc) )/ denom;
239
240 deriv.deopb[ia][0] += deddt*dedxia;
241 deriv.deopb[ia][1] += deddt*dedyia;
242 deriv.deopb[ia][2] += deddt*dedzia;
243
244 deriv.deopb[ib][0] += deddt*dedxib;
245 deriv.deopb[ib][1] += deddt*dedyib;
246 deriv.deopb[ib][2] += deddt*dedzib;
247
248 deriv.deopb[ic][0] += deddt*dedxic;
249 deriv.deopb[ic][1] += deddt*dedyic;
250 deriv.deopb[ic][2] += deddt*dedzic;
251
252 deriv.deopb[id][0] += deddt*dedxid;
253 deriv.deopb[id][1] += deddt*dedyid;
254 deriv.deopb[id][2] += deddt*dedzid;
255
256 }
257
258 }
259 }
260 }
261 }
262
263
264 double term1aa(double rab,double rcross,double terma,double term1xa,double termc,
265 double termss2, double termcrab2)
266 {
267 double term1;
268
269 term1 = rcross/termc - (term1xa*terma)/termss2 - (rab*terma)/(termcrab2);
270 return(term1);
271 }
272
273 void eopbend_wilson2(int iatom)
274 {
275 int i,ia,ib,ic,id;
276 double e,angle,dot,cosine;
277 double dt,dt2;
278 double xia,yia,zia;
279 double xib,yib,zib;
280 double xic,yic,zic;
281 double xid,yid,zid;
282 double xab,yab,zab,rab2,rab;
283 double xbc,ybc,zbc,rbc2,rbc;
284 double xbd,ybd,zbd,rbd2,rbd;
285 double sine, rab2rbc2, term1, term2, term3, term4, term5, term6;
286 double term1xa, term1ya, term1za;
287 double term1xc, term1yc, term1zc;
288 double deddt, terma, denom,termc;
289 double dedxiaxia, dedxiaxib, dedxiaxic, dedxiaxid, dedxiayia, dedxiayib, dedxiayic, dedxiayid, dedxiazia, dedxiazib, dedxiazic,dedxiazid;
290 double dedxibxib, dedxibxic, dedxibxid, dedxibyia, dedxibyib, dedxibyic, dedxibyid, dedxibzia, dedxibzib, dedxibzic, dedxibzid;
291 double dedxicxic, dedxicxid, dedxicyia, dedxicyib, dedxicyic, dedxicyid, dedxiczia, dedxiczib, dedxiczic, dedxiczid;
292 double dedxidxid, dedxidyia, dedxidyib, dedxidyic, dedxidyid, dedxidzia, dedxidzib, dedxidzic, dedxidzid;
293 double dedyiayia, dedyiayib, dedyiayic, dedyiayid, dedyiazia, dedyiazib, dedyiazic, dedyiazid;
294 double dedyibyib, dedyibyic, dedyibyid, dedyibzia, dedyibzib, dedyibzic, dedyibzid;
295 double dedyicyic, dedyicyid, dedyiczia, dedyiczib, dedyiczic, dedyiczid;
296 double dedyidyid, dedyidzia, dedyidzib, dedyidzic, dedyidzid;
297 double dedziazia, dedziazib, dedziazic, dedziazid;
298 double dedzibzib, dedzibzic, dedzibzid;
299 double dedziczic, dedziczid;
300 double dedzidzid;
301 double termss, denom2,denom3,dot2,terma2,termss2;
302 double termc2, terms4, ddtdenom, ddt1denom, ddt2denom;
303 double xab2,yab2,zab2,xbc2,ybc2,zbc2,xbd2,ybd2,zbd2;
304 double yabzbc,yabxbd, ybczbd,ybdzab, xbdzbc, xabzbd, xabybc, xbcybd, xbczab;
305 double term1xaa, term1zca, termcrab2, termcrbc2, xiabc, yiabc, ziabc;
306 double rrab22rbc2, rrab2rbc22;
307 double zabybc, xabzbc, yabxbc;
308 double termcrbd22;
309
310 for (i=0; i < angles.nang; i++)
311 {
312 if (angles.angin[i] == TRUE)
313 {
314 ia = angles.i13[i][0];
315 ib = angles.i13[i][1];
316 ic = angles.i13[i][2];
317 id = angles.i13[i][3];
318 if (iatom == ia || iatom == ib || iatom == ic || iatom == id)
319 {
320 xia = atom[ia].x;
321 yia = atom[ia].y;
322 zia = atom[ia].z;
323 xib = atom[ib].x;
324 yib = atom[ib].y;
325 zib = atom[ib].z;
326 xic = atom[ic].x;
327 yic = atom[ic].y;
328 zic = atom[ic].z;
329 xid = atom[id].x;
330 yid = atom[id].y;
331 zid = atom[id].z;
332
333 xab = xia - xib;
334 yab = yia - yib;
335 zab = zia - zib;
336 rab2 = (xab*xab+yab*yab+zab*zab);
337 rab = sqrt(rab2);
338
339 xbc = xic - xib;
340 ybc = yic - yib;
341 zbc = zic - zib;
342 rbc2 = xbc*xbc+ybc*ybc+zbc*zbc;
343 rbc = sqrt(rbc2);
344
345 if (rab2 != 0.0 && rbc2 != 0.0)
346 {
347 dot = xab*xbc + yab*ybc + zab*zbc;
348 dot2 = dot*dot;
349 cosine = dot /(rab*rbc);
350 if (cosine < -1.0)
351 cosine = -1.0;
352 if (cosine > 1.0)
353 cosine = 1.0;
354 sine = sqrt(1.00-cosine*cosine);
355
356 xbd = atom[id].x - atom[ib].x;
357 ybd = atom[id].y - atom[ib].y;
358 zbd = atom[id].z - atom[ib].z;
359 rbd2 = xbd*xbd+ybd*ybd+zbd*zbd;
360 rbd = sqrt(rbd2);
361
362 xab2 = xab*xab;
363 yab2 = yab*yab;
364 zab2 = zab*zab;
365 xbc2 = xbc*xbc;
366 ybc2 = ybc*ybc;
367 zbc2 = zbc*zbc;
368 xbd2 = xbd*xbd;
369 ybd2 = ybd*ybd;
370 zbd2 = zbd*zbd;
371
372 cosine = ( xbd*(yab*zbc-zab*ybc) + ybd*(zab*xbc-xab*zbc) + zbd*(xab*ybc-yab*xbc))/((rab*rbc*rbd)*sine);
373
374 angle = asin(cosine);
375 dt = angle*radian;
376 dt2 = dt * dt;
377 e = units.angunit * angles.copb[i] * dt2;
378
379 deddt = 2.0*units.angunit*angles.copb[i]*radian*radian;
380
381 terma = xbd*(yab*zbc-zab*ybc) + ybd*(zab*xbc-xab*zbc) + zbd*(xab*ybc - yab*xbc);
382 terma2 = terma*terma;
383 termc = rab*rbc*rbd*sine;
384 termc2 = termc*termc;
385 denom = sqrt(1.00 - (terma2)/termc2);
386 denom2 = (1.00 - (terma2)/termc2);
387 denom3 = denom2*denom;
388 ddtdenom = deddt/denom2;
389 ddt1denom = (deddt*angle)/denom;
390 ddt2denom = (0.5*deddt*angle)/denom3;
391 rab2rbc2 = rab2*rbc2;
392 rrab22rbc2 = rab2*rab2rbc2;
393 rrab2rbc22 = rbc2*rab2rbc2;
394 termcrbd22 = termc*rbd2*rbd2;
395
396 termss = termc*sine*sine;
397 terms4 = 4.0*termss*sine*sine;
398 termss2 = (2.0*termss);
399 term1xa = (2.0*xab*dot2)/(rrab22rbc2) - (2.0*xbc*dot)/rab2rbc2;
400 term1ya = (2.0*yab*dot2)/(rrab22rbc2) - (2.0*ybc*dot)/rab2rbc2;
401 term1za = (2.0*zab*dot2)/(rrab22rbc2) - (2.0*zbc*dot)/rab2rbc2;
402 term1xc = (2.0*xbc*dot2)/(rrab2rbc22) - (2.0*xab*dot)/rab2rbc2;
403 term1yc = (2.0*ybc*dot2)/(rrab2rbc22) - (2.0*yab*dot)/rab2rbc2;
404 term1zc = (2.0*zbc*dot2)/(rrab2rbc22) - (2.0*zab*dot)/rab2rbc2;
405 term1xaa = term1xa*terma;
406 term1zca = term1zc*terma;
407 termcrab2 = termc*rab2;
408 termcrbc2 = termc*rbc2;
409
410 ybczbd = ybc*zbd-ybd*zbc;
411 ybdzab = ybd*zab-yab*zbd;
412 yabzbc = yab*zbc-ybc*zab;
413 yabxbd = yab*xbd-xab*ybd;
414 xbdzbc = xbd*zbc-xbc*zbd;
415 xabzbd = xab*zbd-zab*xbd;
416 xabybc = xab*ybc-yab*xbc;
417 xbcybd = xbc*ybd-ybc*xbd;
418 xbczab = xbc*zab-xab*zbc;
419 xabzbc = (xab*zbc-zab*xbc+xbd*(zia-zic)+zbd*(xic-xia));
420 yabxbc = (xbc*yab-ybc*xab+xbd*(ybc-yab)+ybd*(xia-xic));
421 zabybc = (ybc*zab-yab*zbc+ybd*(zic-zia)+zbd*(yia-yic));
422 xiabc = (2.0*xib-xia-xic);
423 yiabc = (2.0*yib-yia-yic);
424 ziabc = (2.0*zib-zia-zic);
425
426 term1 = term1aa(xab, ybczbd, terma, term1xa, termc, termss2, termcrab2);
427 term3 = (8.0*xab*xbc*dot)/(rrab22rbc2)- (2.0*xbc2)/rab2rbc2
428 -(8.0*xab2*dot2)/(rab2*rrab22rbc2) + (2.0*dot2)/(rrab22rbc2);
429 term2 = - (term1xa*(ybczbd))/(termss)
430 - (2.0*xab*(ybczbd))/(termcrab2)
431 + (3.0*terma*term1xa*term1xa)/(terms4)
432 - (terma*term3)/termss2
433 + (xab*term1xaa)/(termss*rab2)
434 + (3.0*xab2*terma)/(rab2*termcrab2) - terma/(termcrab2);
435 term4 = (- (2.0*terma*(ybczbd))/(termc2)
436 + (term1xaa*terma)/(termc*termss)
437 + (2.0*xab*terma2)/(termc2*rab2) )
438 *( (ybczbd)/termc - (term1xaa)/termss2
439 - (xab*terma)/(termcrab2));
440 dedxiaxia = ddtdenom*term1*term1 + ddt1denom*term2 - ddt2denom*term4;
441
442 term5 = -(2.0*xbc*dot2)/(rrab2rbc22) - (2.0*xiabc*dot)/rab2rbc2 - (2.0*xab*dot2)/(rrab22rbc2);
443 term3 = (4.0*xab*xbc*dot2)/(rab2rbc2*rab2rbc2) - (4.0*xbc2*dot)/(rrab2rbc22) - (2.0*xiabc*xbc)/rab2rbc2
444 +(4.0*xab*xiabc*dot)/(rrab22rbc2) - (4.0*xab*xbc*dot)/(rrab22rbc2) + (2.0*dot)/rab2rbc2
445 +(8.0*xab2*dot2)/(rrab22rbc2*rab2) - (2.0*dot2)/(rrab22rbc2);
446 term1 = ( (ybczbd)/termc - (term1xaa)/termss2 - (xab*terma)/(termcrab2))
447 *( (xbd*terma)/(termc*rbd2) + zabybc/termc
448 -(term5*terma)/termss2 + (xbc*terma)/(termcrbc2) + (xab*terma)/(termcrab2));
449 term2 = (xbd*(ybczbd))/(termc*rbd2)
450 -(xbd*term1xaa)/(2.0*termss*rbd2)
451 -(xab*xbd*terma)/(rab2*rbd2*termc)
452 -(term1xa*zabybc)/termss2
453 -(xab*zabybc)/(termcrab2)
454 -(term5*(ybczbd))/termss2
455 +(xbc*(ybczbd))/(termcrbc2)
456 +(xab*(ybczbd))/(termcrab2)
457 +(3.0*term5*term1xaa)/(terms4)
458 -(term3*terma)/termss2
459 +(xab*term5*terma)/(2.0*termss*rab2)
460 -(xbc*term1xaa)/(2.0*termss*rbc2)
461 -(xab*term1xaa)/(2.0*termss*rab2)
462 -(xab*xbc*terma)/(termcrab2*rbc2)
463 -(3.0*xab2*terma)/(termcrab2*rab2)
464 +terma/(termcrab2);
465 term4 = (-(2.0*xbd*terma2)/(termc2*rbd2) - (2.0*zabybc*terma)/(termc2)
466 +(term5*terma2)/(termc*termss) - (2.0*xbc*terma2)/(termc2*rbc2) - (2.0*xab*terma2)/(termc2*rab2))
467 *( (ybczbd)/termc - (term1xaa)/termss2 - (xab*terma)/(termcrab2));
468 dedxiaxib = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
469
470 term5 = (4.0*xbc2*dot)/(rrab2rbc22) - (4.0*xab*xbc*dot2)/(rab2rbc2*rab2rbc2) - (2.0*xab*xbc)/rab2rbc2
471 +(4.0*xab2*dot)/(rrab22rbc2) - 2.0*dot/rab2rbc2;
472 term1 = ( (ybdzab)/termc - (term1xc*terma)/termss2 - (xbc*terma)/(termcrbc2))
473 *( (ybczbd)/termc - (term1xaa)/termss2 - (xab*terma)/(termcrab2));
474 term2 = -(term1xa*(ybdzab))/termss2
475 -(xab*(ybdzab))/(termcrab2)
476 -(term1xc*(ybczbd))/termss2
477 -(xbc*(ybczbd))/(rbc2*termc)
478 +(3.0*term1xa*term1xc*terma)/(terms4)
479 -(term5*terma)/termss2
480 +(xab*term1xc*terma)/(2.0*rab2*termss)
481 +(xbc*term1xaa)/(2.0*rbc2*termss)
482 +(xab*xbc*terma)/(rab2*rbc2*termc);
483 term4 = (-(2.0*(ybdzab)*terma)/(termc2) + (term1xc*terma2)/(termc*termss)
484 +(2.0*xbc*terma2)/(termc2))
485 *( (ybczbd)/termc - (term1xaa)/termss2 - (xab*terma)/(termcrab2));
486 dedxiaxic = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
487
488 term1 = (-(xbd*terma)/(termc*rbd2) + (yabzbc)/termc)*((ybczbd)/termc
489 -(term1xaa)/termss2 - (xab*terma)/(termcrab2));
490 term2 = -(xbd*(ybczbd))/(termc*rbd2)
491 +(xbd*term1xaa)/(2.0*termss*rbd2)
492 +(xab*xbd*terma)/(rab2*rbd2*termc)
493 -((yabzbc)*term1xa)/termss2
494 -(xab*(yabzbc))/(termcrab2);
495 term4 = ( (2.0*xbd*terma2)/(termc2*rbd2) - (2.0*(yabzbc)*terma)/(termc2))
496 *( (ybczbd)/termc - (term1xaa)/termss2 - (xab*terma)/(termcrab2));
497 dedxiaxid = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
498
499 term5 = (4.0*xbc*yab*dot)/(rrab22rbc2) + (4.0*xab*ybc*dot)/(rrab22rbc2) - (8.0*xab*yab*dot2)/(rrab22rbc2)
500 -(2.0*xbc*ybc)/rab2rbc2;
501 term1 = ( (ybczbd)/termc - (term1xaa)/termss2 - (xab*terma)/(termcrab2))
502 *( (xbdzbc)/termc - (term1ya*terma)/termss2 - (yab*terma)/(termcrab2));
503 term2 = -(term1xa*(xbdzbc))/termss2
504 -(xab*(xbdzbc))/(termcrab2)
505 -(term1ya*(ybczbd))/termss2
506 -(yab*(ybczbd))/(termcrab2)
507 +(3.0*term1xa*term1ya*terma)/(terms4)
508 -(term5*terma)/termss2
509 +(yab*term1xaa)/(2.0*rab2*termss)
510 +(xab*term1ya*terma)/(2.0*rab2*termss)
511 +(3.0*xab*yab*terma)/(rab2*termcrab2);
512 term4 = (-(2.0*(xbdzbc)*terma)/(termc2) + (term1ya*terma2)/(termc*termss)
513 +(2.0*yab*terma2)/(termc2*rab2) )
514 *( (ybczbd)/termc - (term1xaa)/termss2 - (xab*terma)/(termcrab2));
515 dedxiayia = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
516
517 term5 = -(2.0*ybc*dot2)/(rrab2rbc22) - (2.0*yiabc*dot)/rab2rbc2 - (2.0*yab*dot2)/(rrab22rbc2);
518 term3 = (4.0*xab*ybc*dot2)/(rab2rbc2*rab2rbc2) - (4.0*xbc*ybc*dot)/(rrab2rbc22) - (2.0*yiabc*xbc)/rab2rbc2
519 +(4.0*xab*yiabc*dot)/(rrab22rbc2) - (4.0*yab*xbc*dot)/(rrab22rbc2)
520 +(8.0*xab*yab*dot2)/(rrab22rbc2*rab2);
521 term1 = ( (ybczbd)/termc - (term1xaa)/termss2 - (xab*terma)/(termcrab2))
522 *( (ybd*terma)/(termc*rbd2) + (xab*zbc-xbc*zab+xbd*(zia-zic)+zbd*(xic-xia))/termc
523 -(term5*terma)/termss2 + (ybc*terma)/(termcrbc2) + (yab*terma)/(termcrab2));
524 term2 = (ybd*(ybczbd))/(termc*rbd2)
525 -(ybd*term1xaa)/(2.0*termss*rbd2)
526 -(xab*ybd*terma)/(rab2*rbd2*termc)
527 +(zbc-zbd)/termc
528 -(term1xa*(xab*zbc-xbc*zab+xbd*(zia-zic)+zbd*(xic-xia)))/termss2
529 -(xab*(xab*zbc-xbc*zab+xbd*(zia-zic)+zbd*(xic-xia)))/(termcrab2)
530 -(term5*(ybczbd))/termss2
531 +(ybc*(ybczbd))/(termcrbc2)
532 +(yab*(ybczbd))/(termcrab2)
533 +(3.0*term5*term1xaa)/(terms4)
534 -(term3*terma)/termss2
535 -(ybc*term1xaa)/(2.0*termss*rbc2)
536 -(yab*term1xaa)/(2.0*termss*rab2)
537 +(xab*term5*terma)/(2.0*termss*rab2)
538 -(xab*ybc*terma)/(termcrab2*rbc2)
539 -(3.0*xab*yab*terma)/(termcrab2*rab2);
540 term4 = (-(2.0*ybd*terma2)/(termc2*rbd2) - (2.0*(xab*zbc-xbc*zab+xbd*(zia-zic)+zbd*(xic-xia))*terma)/(termc2)
541 +(term5*terma2)/(termc*termss) - (2.0*ybc*terma2)/(termc2*rbc2) - (2.0*yab*terma2)/(termc2*rab2))
542 *( (ybczbd)/termc - (term1xaa)/termss2 - (xab*terma)/(termcrab2));
543 dedxiayib = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
544
545 term5 = (4.0*xbc*ybc*dot)/(rrab2rbc22) - (4.0*xab*ybc*dot2)/(rab2rbc2*rab2rbc2) - (2.0*xbc*yab)/rab2rbc2
546 +(4.0*xab*yab*dot)/(rrab22rbc2);
547 term1 = ( (xabzbd)/termc - (term1yc*terma)/termss2 - (ybc*terma)/(termcrbc2))
548 *( (ybczbd)/termc - (term1xaa)/termss2 - (xab*terma)/(termcrab2));
549 term2 = (zbd)/termc
550 -(term1xa*(xabzbd))/termss2
551 -(xab*(xabzbd))/(termcrab2)
552 -(term1yc*(ybczbd))/termss2
553 -(ybc*(ybczbd))/(rbc2*termc)
554 +(3.0*term1yc*term1xaa)/(terms4)
555 -(term5*terma)/termss2
556 +(xab*term1yc*terma)/(2.0*rab2*termss)
557 +(ybc*term1xaa)/(2.0*termss*rbc2)
558 +(xab*ybc*terma)/(termcrab2*rbc2);
559 term4 = (-(2.0*(xabzbd)*terma)/(termc2) + (term1yc*terma2)/(termc*termss)
560 +(2.0*ybc*terma2)/(termc2*rbc2) )
561 *( (ybczbd)/termc - (term1xaa)/termss2 - (xab*terma)/(termcrab2));
562 dedxiayic = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
563
564 term1 = (-(ybd*terma)/(termc*rbd2) + (xbczab)/termc)*( (ybczbd)/termc
565 -(term1xaa)/termss2 - (xab*terma)/(termcrab2));
566 term2 = -(ybd*(ybczbd))/(termc*rbd2)
567 +(ybd*term1xaa)/(2.0*termss*rbd2)
568 +(xab*ybd*terma)/(rab2*rbd2*termc)
569 -((xbczab)*term1xa)/termss2
570 -(zbc)/termc
571 -(xab*(xbczab))/(termcrab2);
572 term4 = ( (2.0*ybd*terma2)/(termc2*rbd2) - (2.0*(xbczab)*terma)/(termc2) )
573 *( (ybczbd)/termc - (term1xaa)/termss2 - (xab*terma)/(termcrab2));
574 dedxiayid = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
575
576 term5 = (4.0*xab*zbc*dot)/(rrab22rbc2) + (4.0*xbc*zab*dot)/(rrab22rbc2) - (2.0*xbc*zbc)/rab2rbc2
577 -(8.0*xab*zab*dot2)/(rab2*rrab22rbc2);
578 term1 = ( (ybczbd)/termc - (term1xaa)/termss2 - (xab*terma)/(termcrab2))
579 *( (xbcybd)/termc - (term1za*terma)/termss2 - (zab*terma)/(termcrab2));
580 term2 = -(term1xa*(xbcybd))/termss2
581 -(xab*(xbcybd))/(termcrab2)
582 -(zab*(ybczbd))/(termcrab2)
583 -(term1za*(ybczbd))/termss2
584 +(zab*term1xaa)/(2.0*rab2*termss)
585 +(3.0*xab*zab*terma)/(rab2*termcrab2)
586 -(term5*terma)/termss2
587 +(3.0*term1xa*term1za*terma)/(terms4)
588 +(xab*term1za*terma)/(2.0*rab2*termss);
589 term4 = (-(2.0*(xbcybd)*terma)/(termc2) + (2.0*zab*terma2)/(termc2*rab2)
590 +(term1za*terma2)/(termc*termss))
591 *( (ybczbd)/termc - (term1xaa)/termss2 - (xab*terma)/(termcrab2));
592 dedxiazia = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
593
594 term5 = -(2.0*zbc*dot2)/(rrab2rbc22) - (2.0*ziabc*dot)/rab2rbc2 - (2.0*zab*dot2)/(rrab22rbc2);
595 term3 = (4.0*xab*zbc*dot2)/(rab2rbc2*rab2rbc2) - (4.0*xbc*zbc*dot)/(rrab2rbc22)
596 -(2.0*xbc*ziabc)/rab2rbc2 - (4.0*xbc*zab*dot)/(rrab22rbc2)
597 +(4.0*xab*ziabc*dot)/(rrab22rbc2) + (8.0*xab*zab*dot2)/(rrab22rbc2*rab2);
598 term1 = ( (ybczbd)/termc - (term1xaa)/termss2 - (xab*terma)/(termcrab2))
599 *( (zbd*terma)/(termc*rbd2) + (xbc*yab-xab*ybc+xbd*(ybc-yab)+ybd*(xia-xic))/termc
600 +(zbc*terma)/(termcrbc2) + (zab*terma)/(termcrab2) - (term5*terma)/termss2);
601 term2 = (zbd*(ybczbd))/(termc*rbd2)
602 -(zbd*term1xaa)/(2.0*termss*rbd2)
603 -(xab*zbd*terma)/(rab2*rbd2*termc)
604 -(term1xa*(xbc*yab-xab*ybc+xbd*(ybc-yab)+ybd*(xia-xic)))/termss2
605 -(xab*(xbc*yab-xab*ybc+xbd*(ybc-yab)+ybd*(xia-xic)))/(termcrab2)
606 +(ybd-ybc)/termc
607 +(zbc*(ybczbd))/(termcrbc2)
608 +(zab*(ybczbd))/(termcrab2)
609 -(term5*(ybczbd))/termss2
610 -(zbc*term1xaa)/(2.0*termss*rbc2)
611 -(zab*term1xaa)/(2.0*termss*rab2)
612 -(xab*zbc*terma)/(termcrab2*rbc2)
613 -(3.0*xab*zab*terma)/(termcrab2*rab2)
614 -(term3*terma)/termss2
615 +(3.0*term5*term1xaa)/(terms4)
616 +(xab*term5*terma)/(2.0*termss*rab2);
617 term4 = (-(2.0*zbd*terma2)/(termc2*rbd2) - (2.0*(xbc*yab-xab*ybc+xbd*(ybc-yab)+ybd*(xia-xic))*terma)/(termc2)
618 +(term5*terma2)/(termc*termss) - (2.0*zbc*terma2)/(termc2*rbc2) - (2.0*zab*terma2)/(termc2*rab2))
619 *( (ybczbd)/termc - (term1xaa)/termss2 - (xab*terma)/(termcrab2));
620 dedxiazib = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
621
622 term5 = (4.0*xbc*zbc*dot)/(rrab2rbc22) - (4.0*xab*zbc*dot2)/(rab2rbc2*rab2rbc2) - (2.0*xbc*zab)/rab2rbc2
623 + (4.0*xab*zab*dot)/(rrab22rbc2);
624 term1 = ( (yabxbd)/termc - (term1zca)/termss2 - (zbc*terma)/(termcrbc2))
625 *( (ybczbd)/termc - (term1xaa)/termss2 - (xab*terma)/(termcrab2));
626 term2 = -(term1xa*(yabxbd))/termss2
627 -(xab*(yabxbd))/(termcrab2)
628 -ybd/termc
629 -(term1zc*(ybczbd))/termss2
630 -(zbc*(ybczbd))/(termcrbc2)
631 +(3.0*term1zc*term1xaa)/(terms4)
632 -(term5*terma)/termss2
633 +(xab*term1zca)/(2.0*rab2*termss)
634 +(zbc*term1xaa)/(2.0*rbc2*termss)
635 +(xab*zbc*terma)/(rab2*rbc2*termc);
636 term4 = (-(2.0*(yabxbd)*terma)/(termc2) + (term1zca*terma)/(termc*termss)
637 +(2.0*zbc*terma2)/(rbc2*termc2))
638 *( (ybczbd)/termc - (term1xaa)/termss2 - (xab*terma)/(termcrab2));
639 dedxiazic = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
640
641 term1 = (-(zbd*terma)/(termc*rbd2) + (xabybc)/termc)*( (ybczbd)/termc
642 -(term1xaa)/termss2 - (xab*terma)/(termcrab2));
643 term2 = -(zbd*(ybczbd))/(rbd2*termc)
644 +(term1xa*zbd*terma)/(2.0*termss*rbd2)
645 +(xab*zbd*terma)/(rab2*rbd2*termc)
646 -(term1xa*(xabybc))/termss2
647 -(xab*(xabybc))/(termcrab2)
648 + ybc/termc;
649 term4 = ( (2.0*zbd*terma2)/(termc2*rbd2) - (2.0*(xabybc)*terma)/(termc2))
650 *( (ybczbd)/termc - (term1xaa)/termss2 - (xab*terma)/(termcrab2));
651 dedxiazid = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
652
653 term5 = -(2.0*xbc*dot2)/(rrab2rbc22) - (2.0*xiabc*dot)/rab2rbc2 - (2.0*xab*dot2)/(rrab22rbc2);
654 term3 = -(8.0*xbc2*dot2)/(rrab2rbc22*rbc2) - (8.0*xbc*dot*xiabc)/(rrab2rbc22)
655 -(8.0*xab*xbc*dot2)/(rab2rbc2*rab2rbc2) + (2.0*dot2)/(rrab2rbc22)
656 -(2.0*xiabc*xiabc)/rab2rbc2
657 -(8.0*xab*xiabc*dot)/(rrab22rbc2) - (8.0*xab2*dot2)/(rrab22rbc2*rab2)
658 -(4.0*dot)/rab2rbc2 + (2.0*dot2)/(rrab22rbc2);
659 term1 = (xbd*terma)/(termc*rbd2) + zabybc/termc
660 -(term5*terma)/termss2 + (xbc*terma)/(termcrbc2) + (xab*terma)/(termcrab2);
661 term2 = (3.0*xbd2*terma)/(termcrbd22)
662 +(2.0*xbd*zabybc)/(termc*rbd2)
663 -(xbd*term5*terma)/(termss*rbd2)
664 +(2.0*xbc*xbd*terma)/(termc*rbd2*rbc2)
665 +(2.0*xab*xbd*terma)/(termc*rbd2*rab2)
666 -terma/(termc*rbd2)
667 -(term5*zabybc)/(termc*sine)
668 +(2.0*xbc*zabybc)/(termcrbc2)
669 +(2.0*xab*zabybc)/(termcrab2)
670 +(3.0*term5*term5*terma)/(terms4)
671 -(term3*terma)/termss2
672 -(xbc*term5*terma)/(termss*rbc2)
673 -(xab*term5*terma)/(termss*rab2)
674 +(3.0*xbc2*terma)/(termcrbc2*rbc2)
675 +(2.0*xab*xbc*terma)/(termcrab2*rbc2)
676 -terma/(termcrbc2)
677 +(3.0*xab2*terma)/(termcrab2*rab2)
678 -terma/(termcrab2);
679 term4 = (-(2.0*xbd*terma2)/(termc2*rbd2) - (2.0*zabybc*terma)/(termc2)
680 +(term5*terma2)/(termc*termss) - (2.0*xbc*terma2)/(termc2*rbc2) - (2.0*xab*terma2)/(termc2*rab2))
681 *( (xbd*terma)/(termc*rbd2) + zabybc/termc - (term5*terma)/(termc*2.0*sine*sine)
682 +(xbc*terma)/(termcrbc2) + (xab*terma)/(termcrab2)) ;
683 dedxibxib = ddtdenom*term1*term1 + ddt1denom*term2 - ddt2denom*term4;
684
685 term5 = -(2.0*xbc*dot2)/(rrab2rbc22) - (2.0*xiabc*dot)/rab2rbc2 - (2.0*xab*dot2)/(rrab22rbc2);
686 term3 = (8.0*xbc2*dot2)/(rrab2rbc22*rbc2) - (4.0*xab*xbc*dot)/(rrab2rbc22)
687 +(4.0*xbc*dot*xiabc)/(rrab2rbc22) + (4.0*xab*xbc*dot2)/(rab2rbc2*rab2rbc2)
688 -(2.0*dot2)/(rrab2rbc22) - (2.0*xab*xiabc)/rab2rbc2 - (4.0*xab2*dot)/(rrab22rbc2)
689 +(2.0*dot)/rab2rbc2;
690 term1 = ( (ybdzab)/termc - (term1xc*terma)/termss2 - (xbc*terma)/(termcrbc2))
691 *( (xbd*terma)/(termc*rbd2) + zabybc/termc
692 -(term5*terma)/termss2 + (xbc*terma)/(termcrbc2) + (xab*terma)/(termcrab2));
693 term2 = (xbd*(ybdzab))/(termc*rbd2)
694 -(xbd*term1xc*terma)/(2.0*termss*rbd2)
695 -(xbc*xbd*terma)/(termc*rbd2*rbc2)
696 -(term5*(ybdzab))/(termc*2.0*sine*sine)
697 +(xbc*(ybdzab))/(termcrbc2)
698 +(xab*(ybdzab))/(termcrab2)
699 -(term1xc*zabybc)/(termc*2.0*sine*sine)
700 -(xbc*zabybc)/(termcrbc2)
701 +(3.0*term1xc*term5*terma)/(terms4)
702 -(term3*terma)/termss2
703 -(xbc*term1xc*terma)/(2.0*termss*rbc2)
704 -(xab*term1xc*terma)/(2.0*termss*rab2)
705 +(xbc*term5*terma)/(2.0*termss*rbc2)
706 -(3.0*xbc2*terma)/(termcrbc2*rbc2)
707 -(xab*xbc*terma)/(termcrab2*rbc2)
708 +terma/(termcrbc2);
709 term4 = (-(2.0*(ybdzab)*terma)/(termc2) + (term1xc*terma2)/(termc*termss)
710 +(2.0*xbc*terma2)/(termc2*rbc2))
711 *( (xbd*terma)/(termc*rbd2) + zabybc/termc
712 -(term5*terma)/termss2 + (xbc*terma)/(termcrbc2) + (xab*terma)/(termcrab2));
713 dedxibxic = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
714
715 term5 = -(2.0*xbc*dot2)/(rrab2rbc22) - (2.0*xiabc*dot)/rab2rbc2 - (2.0*xab*dot2)/(rrab22rbc2);
716 term1 = (-(xbd*terma)/(termc*rbd2) + (yabzbc)/termc)*( (xbd*terma)/(termc*rbd2)
717 +zabybc/termc
718 -(term5*terma)/termss2 + (xbc*terma)/(termcrbc2) + (xab*terma)/(termcrab2));
719 term2 = -(3.0*xbd2*terma)/(termcrbd22)
720 +(xbd*(yabzbc))/(termc*rbd2)
721 -(xbd*zabybc)/(termc*rbd2)
722 +(xbd*term5*terma)/(2.0*termss*rbd2)
723 -(xbd*xbc*terma)/(termcrbc2*rbd2)
724 -(xab*xbd*terma)/(termcrab2*rbd2)
725 +terma/(termc*rbd2)
726 -(term5*(yabzbc))/termss2
727 +(xbc*(yabzbc))/(termcrbc2)
728 +(xab*(yabzbc))/(termcrab2);
729 term4 = ( (2.0*xbd*terma2)/(termc2*rbd2) - (2.0*(yabzbc)*terma)/(termc2))
730 *( (xbd*terma)/(termc*rbd2) + zabybc/termc
731 -(term5*terma)/termss2 + (xbc*terma)/(termcrbc2) + (xab*terma)/(termcrab2));
732 dedxibxid = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
733
734 term5 = -(2.0*xbc*dot2)/(rrab2rbc22) - (2.0*xiabc*dot)/rab2rbc2 - (2.0*xab*dot2)/(rrab22rbc2);
735 term3 = (8.0*xab*yab*dot2)/(rrab22rbc2*rab2) - (4.0*ybc*xab*dot)/(rrab22rbc2)
736 +(4.0*yab*dot*xiabc)/(rrab22rbc2) + (4.0*yab*xbc*dot2)/(rab2rbc2*rab2rbc2)
737 -(2.0*ybc*xiabc)/(rab2rbc2) - (4.0*xbc*ybc*dot)/(rrab2rbc22);
738 term1 = ( (xbd*terma)/(termc*rbd2) + (ybc*zab-yab*zbc+ybd*(zic-zia)+zbd*(yia-yic) )/termc
739 -(term5*terma)/termss2+(xbc*terma)/(termcrbc2) + (xab*terma)/(termcrab2))
740 *( (xbdzbc)/termc - (term1ya*terma)/termss2 - (yab*terma)/(termcrab2));
741 term2 = (xbd*(xbdzbc))/(termc*rbd2)
742 -(xbd*term1ya*terma)/(2.0*termss*rbd2)
743 -(xbd*yab*terma)/(termcrab2*rbd2)
744 +(zbd-zbc)/termc
745 -(term5*(xbdzbc))/termss2
746 +(xbc*(xbdzbc))/(termcrbc2)
747 +(xab*(xbdzbc))/(termcrab2)
748 -(term1ya*zabybc)/termss2
749 -(yab*zabybc)/(termcrab2)
750 +(3.0*term1ya*term5*terma)/(terms4)
751 -(term3*terma)/termss2
752 +(yab*term5*terma)/(2.0*termss*rab2)
753 -(xbc*term1ya*terma)/(2.0*termss*rbc2)
754 -(xab*term1ya*terma)/(2.0*termss*rab2)
755 -(3.0*xab*yab*terma)/(termcrab2*rab2)
756 -(yab*xbc*terma)/(termcrbc2*rab2);
757 term4 = (-(2.0*(xbdzbc)*terma)/(termc2) + (term1ya*terma2)/(termc*termss)
758 +(2.0*yab*terma2)/(termc2*rab2))
759 *( (xbd*terma)/(termc*rbd2) + zabybc/termc
760 -(term5*terma)/termss2 + (xbc*terma)/(termcrbc2) + (xab*terma)/(termcrab2));
761 dedxibyia = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
762
763 term5 = -(2.0*xbc*dot2)/(rrab2rbc22) - (2.0*xiabc*dot)/rab2rbc2 - (2.0*xab*dot2)/(rrab22rbc2);
764 term6 = -(2.0*ybc*dot2)/(rrab2rbc22) - (2.0*yiabc*dot)/rab2rbc2 - (2.0*yab*dot2)/(rrab22rbc2);
765 term3 = -(8.0*xbd*ybc*dot2)/(rrab2rbc22*rbc2) - (4.0*xbd*dot*(yiabc))/(rrab2rbc22)
766 -(4.0*ybc*dot*xiabc)/(rrab2rbc22) - (4.0*xbd*yab*dot2)/(rab2rbc2*rab2rbc2)
767 -(4.0*xab*ybc*dot2)/(rab2rbc2*rab2rbc2) - (2.0*xiabc*yiabc)/rab2rbc2
768 -(4.0*yab*dot*xiabc)/(rrab22rbc2) - (4.0*xab*yiabc*dot)/(rrab22rbc2)
769 -(8.0*xab*yab*dot2)/(rrab22rbc2*rab2);
770 term1 = ( (xbd*terma)/(termc*rbd2) + (ybc*zab-yab*zbc+ybd*(zic-zia)+zbd*(yia-yic) )/termc
771 -(term5*terma)/termss2+(xbc*terma)/(termcrbc2) + (xab*terma)/(termcrab2))
772 *( (ybd*terma)/(termc*rbd2) + xabzbc/termc
773 -(term6*terma)/termss2+(ybc*terma)/(termcrbc2) + (yab*terma)/(termcrab2));
774 term2 = (3.0*xbd*ybd*terma)/(termcrbd22)
775 +(xbd*xabzbc)/(termc*rbd2)
776 +(ybd*zabybc)/(termc*rbd2)
777 -(ybd*term5*terma)/(2.0*termss*rbd2)
778 -(xbd*term6*terma)/(2.0*termss*rbd2)
779 +(xbd*ybc*terma)/(termcrbc2*rbd2)
780 +(xbd*ybd*terma)/(termcrbc2*rbd2)
781 +(xbd*yab*terma)/(termcrab2*rbd2)
782 +(xab*ybd*terma)/(termcrab2*rbd2)
783 -(term5*(xab*zbc-xbc*zab+xbd*(zia-zic)+zbd*(xic-xia)))/termss2
784 +(xbc*(xab*zbc-xbc*zab+xbd*(zia-zic)+zbd*(xic-xia)))/(termcrbc2)
785 +(xab*(xab*zbc-xbc*zab+xbd*(zia-zic)+zbd*(xic-xia)))/(termcrab2)
786 -(term6*zabybc)/termss2
787 +(ybc*zabybc)/(termcrbc2)
788 +(yab*zabybc)/(termcrab2)
789 +(3.0*term5*term6*terma)/(terms4)
790 -(term3*terma)/termss2
791 -(ybc*term5*terma)/(2.0*termss*rbc2)
792 -(yab*term5*terma)/(2.0*termss*rab2)
793 -(xbc*term6*terma)/(2.0*termss*rbc2)
794 -(xab*term6*terma)/(2.0*termss*rab2)
795 +(3.0*xbc*ybc*terma)/(termcrbc2*rbc2)
796 +(xbc*yab*terma)/(termcrab2*rbc2)
797 +(xab*ybc*terma)/(termcrab2*rbc2)
798 +(3.0*xab*yab*terma)/(termcrab2*rab2);
799 term4 = (-(2.0*ybd*terma2)/(termc2*rbd2) - (2.0*(xab*zbc-xbc*zab+xbd*(zia-zic)+zbd*(xic-xia))*terma)/(termc2)
800 +(term6*terma2)/(termc*termss) - (2.0*ybc*terma2)/(termc2*rbc2) - (2.0*yab*terma2)/(termc2*rab2))
801 *( (xbd*terma)/(termc*rbd2) + zabybc/termc
802 -(term5*terma)/termss2 + (xbd*terma)/(termcrbc2) + (xab*terma)/(termcrab2));
803 dedxibyib = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
804
805 term5 = -(2.0*xbc*dot2)/(rrab2rbc22) - (2.0*xiabc*dot)/rab2rbc2 - (2.0*xab*dot2)/(rrab22rbc2);
806 term3 = (8.0*xbc*ybc*dot2)/(rrab2rbc22*rbc2) - (4.0*xbc*yab*dot)/(rrab2rbc22)
807 +(4.0*ybc*dot*xiabc)/(rrab2rbc22) + (4.0*xab*ybc*dot2)/(rab2rbc2*rab2rbc2)
808 -(2.0*yab*xiabc)/(rab2rbc2) - (4.0*xab*yab*dot)/(rrab22rbc2);
809 term1 = ( (xabzbd)/termc - (term1yc*terma)/termss2 - (ybc*terma)/(termcrbc2))
810 *( (xbd*terma)/(termc*rbd2) + (ybc*zab-yab*zbc+ybd*(zic-zia)+zbd*(yia-yic) )/termc
811 -(term5*terma)/termss2+(xbc*terma)/(termcrbc2) + (xab*terma)/(termcrab2) );
812 term2 = (xbd*(xabzbd))/(termc*rbd2)
813 -(xbd*term1yc*terma)/(2.0*termss*rbd2)
814 -(xbd*ybc*terma)/(termcrbc2*rbd2)
815 +(zab-zbd)/termc
816 -(term5*(xabzbd))/termss2
817 +(xbc*(xabzbd))/(termcrbc2)
818 +(xab*(xabzbd))/(termcrab2)
819 -(term1yc*zabybc)/termss2
820 -(ybc*zabybc)/(termcrbc2)
821 +(3.0*term1yc*term5*terma)/(terms4)
822 -(term3*terma)/termss2
823 -(xbc*term1yc*terma)/(2.0*termss*rbc2)
824 -(xab*term1yc*terma)/(2.0*termss*rab2)
825 +(ybc*term5*terma)/(2.0*termss*rbc2)
826 -(3.0*xbc*ybc*terma)/(termcrbc2*rbc2)
827 -(xab*ybc*terma)/(termcrbc2*rab2);
828 term4 = (-(2.0*(xabzbd)*terma)/(termc2) + (term1yc*terma2)/(termc*termss)
829 +(2.0*ybc*terma2)/(termc2*rbc2))
830 *( (xbd*terma)/(termc*rbd2) + zabybc/termc
831 -(term5*terma)/termss2 + (xbc*terma)/(termcrbc2) + (xab*terma)/(termcrab2));
832 dedxibyic = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
833
834 term5 = -(2.0*xbc*dot2)/(rrab2rbc22) - (2.0*xiabc*dot)/rab2rbc2 - (2.0*xab*dot2)/(rrab22rbc2);
835 term1 = (-(ybd*terma)/(termc*rbd2) + (xbczab)/termc)*( (xbd*terma)/(termc*rbd2)
836 +zabybc/termc - (term5*terma)/termss2
837 +(xbc*terma)/(termcrbc2) + (xab*terma)/(termcrab2));
838 term2 = -(3.0*xbd*ybd*terma)/(termcrbd22)
839 +(xbd*(xbczab))/(termc*rbd2)
840 -(ybd*zabybc)/(termc*rbd2)
841 +(ybd*term5*terma)/(2.0*termss*rbd2)
842 -(xbc*ybd*terma)/(termcrbc2*rbd2)
843 -(xab*ybd*terma)/(termcrab2*rbd2)
844 -((xbczab)*term5)/termss2
845 +(xbc*(xbczab))/(termcrbc2)
846 +(zbc-zab)/termc
847 +(xab*(xbczab))/(termcrab2);
848 term4 = ( (2.0*ybd*terma2)/(termc2*rbd2) - (2.0*(xbczab)*terma)/(termc2))
849 *( (xbd*terma)/(termc*rbd2) + zabybc/termc
850 -(term5*terma)/termss2 + (xbc*terma)/(termcrbc2) + (xab*terma)/(termcrab2));
851 dedxibyid = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
852
853 term5 = -(2.0*xbc*dot2)/(rrab2rbc22) - (2.0*xiabc*dot)/rab2rbc2 - (2.0*xab*dot2)/(rrab22rbc2);
854 term3 = (8.0*xab*zab*dot2)/(rrab22rbc2*rab2) - (4.0*zbc*xab*dot)/(rrab22rbc2)
855 +(4.0*zab*dot*xiabc)/(rrab22rbc2) + (4.0*zab*xbc*dot2)/(rab2rbc2*rab2rbc2)
856 -(2.0*zbc*xiabc)/(rab2rbc2) - (4.0*xbc*zbc*dot)/(rrab2rbc22);
857 term1 = ( (xbd*terma)/(termc*rbd2) + zabybc/termc
858 -(term5*terma)/termss2+(xbc*terma)/(termcrbc2) + (xab*terma)/(termcrab2))
859 *( (xbcybd)/termc - (term1za*terma)/termss2 - (zab*terma)/(termcrab2));
860 term2 = (xbd*(xbcybd))/(termc*rbd2)
861 -(xbd*zab*terma)/(termcrab2*rbd2)
862 -(xbd*term1za*terma)/(2.0*termss*rbd2)
863 -(term5*(xbcybd))/termss2
864 +(xbc*(xbcybd))/(termcrbc2)
865 +(xab*(xbcybd))/(termcrab2)
866 +(ybc-ybd)/termc
867 -(zab*zabybc)/(termcrab2)
868 -(term1za*zabybc)/termss2
869 +(zab*term5*terma)/(2.0*termss*rab2)
870 -(xbc*zab*terma)/(termcrbc2*rab2)
871 -(3.0*xab*zab*terma)/(termcrab2*rab2)
872 -(term3*terma)/termss2
873 +(3.0*term1za*term5*terma)/(terms4)
874 -(xbc*term1za*terma)/(2.0*termss*rbc2)
875 -(xab*term1za*terma)/(2.0*termss*rab2);
876 term4 = (-(2.0*(xbcybd)*terma)/(termc2) + (term1za*terma2)/(termc*termss)
877 +(2.0*zab*terma2)/(termc2*rab2))
878 *( (xbd*terma)/(termc*rbd2) + zabybc/termc
879 -(term5*terma)/termss2 + (xbc*terma)/(termcrbc2) + (xab*terma)/(termcrab2));
880 dedxibzia = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
881
882 term5 = -(2.0*xbc*dot2)/(rrab2rbc22) - (2.0*xiabc*dot)/rab2rbc2 - (2.0*xab*dot2)/(rrab22rbc2);
883 term6 = -(2.0*zbc*dot2)/(rrab2rbc22) - (2.0*ziabc*dot)/rab2rbc2 - (2.0*zab*dot2)/(rrab22rbc2);
884 term3 = -(8.0*xbc*zbc*dot2)/(rrab2rbc22*rbc2) - (4.0*xbc*dot*(ziabc))/(rrab2rbc22)
885 -(4.0*zbc*dot*xiabc)/(rrab2rbc22) - (4.0*xbc*zab*dot2)/(rab2rbc2*rab2rbc2)
886 -(4.0*xab*zbc*dot2)/(rab2rbc2*rab2rbc2) - (2.0*xiabc*ziabc)/rab2rbc2
887 -(4.0*zab*dot*xiabc)/(rrab22rbc2) - (4.0*xab*ziabc*dot)/(rrab22rbc2)
888 -(8.0*xab*zab*dot2)/(rrab22rbc2*rab2);
889 term1 = ( (xbd*terma)/(termc*rbd2) + zabybc/termc
890 -(term5*terma)/termss2+(xbc*terma)/(termcrbc2) + (xab*terma)/(termcrab2))
891 *( (zbd*terma)/(termc*rbd2) + (xbc*yab-xab*ybc+xbd*(yic-yia)+ybd*(xia-xic))/termc
892 +(zbc*terma)/(termcrbc2) + (zab*terma)/(termcrab2)-(term6*terma)/termss2);
893 term2 = (3.0*xbd*zbd*terma)/(termcrbd22)
894 +(xbd*(xbc*yab-xab*ybc+xbd*(yic-yia)+ybd*(xia-xic)))/(termc*rbd2)
895 +(zbd*zabybc)/(termc*rbd2)
896 +(xbd*zbc*terma)/(termcrbc2*rbd2)
897 +(xbd*zab*terma)/(termcrab2*rbd2)
898 -(xbd*term6*terma)/(2.0*termss*rbd2)
899 -(zbd*term5*terma)/(2.0*termss*rbd2)
900 +(xbc*zbd*terma)/(termcrbc2*rbd2)
901 +(xab*zbd*terma)/(termcrab2*rbd2)
902 -(term5*(xbc*yab-xab*ybc+xbd*(yic-yia)+ybd*(xia-xic)))/termss2
903 +(xbc*(xbc*yab-xab*ybc+xbd*(yic-yia)+ybd*(xia-xic)))/(termcrbc2)
904 +(xab*(xbc*yab-xab*ybc+xbd*(yic-yia)+ybd*(xia-xic)))/(termcrab2)
905 +(zbc*zabybc)/(termcrbc2)
906 +(zab*zabybc)/(termcrab2)
907 -(term6*zabybc)/termss2
908 -(zbc*term5*terma)/(2.0*termss*rbc2)
909 -(zab*term5*terma)/(2.0*termss*rab2)
910 +(3.0*xbc*zbc*terma)/(termcrbc2*rbc2)
911 +(xbc*zab*terma)/(termcrab2*rbc2)
912 +(xab*zbc*terma)/(termcrab2*rbc2)
913 +(3.0*xab*zab*terma)/(termcrab2*rab2)
914 -(term3*terma)/termss2
915 +(3.0*term5*term6*terma)/(terms4)
916 -(xbc*term6*terma)/(2.0*termss*rbc2)
917 -(xab*term6*terma)/(2.0*termss*rab2);
918 term4 = (-(2.0*zbd*terma2)/(termc2*rbd2) - (2.0*(xbc*yab-xab*ybc+xbd*(yic-yia)+ybd*(xia-xic))*terma)/(termc2)
919 +(term6*terma2)/(termc*termss) - (2.0*zbc*terma2)/(termc2*rbc2) - (2.0*zab*terma2)/(termc2*rab2))
920 *( (xbd*terma)/(termc*rbd2) + zabybc/termc
921 -(term5*terma)/termss2 + (xbc*terma)/(termcrbc2) + (xab*terma)/(termcrab2));
922 dedxibzib = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
923
924 term5 = -(2.0*xbc*dot2)/(rrab2rbc22) - (2.0*xiabc*dot)/rab2rbc2 - (2.0*xab*dot2)/(rrab22rbc2);
925 term3 = (8.0*xbc*zbc*dot2)/(rrab2rbc22*rbc2) - (4.0*xbc*zab*dot)/(rrab2rbc22)
926 +(4.0*zbc*dot*xiabc)/(rrab2rbc22) + (4.0*xab*zbc*dot2)/(rab2rbc2*rab2rbc2)
927 -(2.0*zab*xiabc)/(rab2rbc2) - (4.0*xab*zab*dot)/(rrab22rbc2);
928 term1 = ( (yabxbd)/termc - (term1zca)/termss2 - (zbc*terma)/(termcrbc2))
929 *( (xbd*terma)/(termc*rbd2) + zabybc/termc
930 -(term5*terma)/termss2+(xbc*terma)/(termcrbc2) + (xab*terma)/(termcrab2));
931 term2 = (xbd*(yabxbd))/(termc*rbd2)
932 -(xbd*term1zca)/(2.0*termss*rbd2)
933 -(xbd*zbc*terma)/(termcrbc2*rbd2)
934 -(term5*(yabxbd))/termss2
935 +(xbc*(yabxbd))/(termcrbc2)
936 +(xab*(yabxbd))/(termcrab2)
937 +(ybd-yab)/termc
938 -(term1zc*zabybc)/termss2
939 -(zbc*zabybc)/(termcrbc2)
940 +(3.0*term1zc*term5*terma)/(terms4)
941 -(term3*terma)/termss2
942 -(xbc*term1zca)/(2.0*termss*rbc2)
943 -(xab*term1zca)/(2.0*termss*rab2)
944 +(zbc*term5*terma)/(2.0*termss*rbc2)
945 -(3.0*xbc*zbc*terma)/(termcrbc2*rbc2)
946 -(xab*zbc*terma)/(termcrbc2*rab2);
947 term4 = (-(2.0*(yabxbd)*terma)/(termc2) + (term1zca*terma)/(termc*termss)
948 +(2.0*zbc*terma2)/(termc2*rbc2))
949 *( (xbd*terma)/(termc*rbd2) + zabybc/termc
950 -(term5*terma)/termss2 + (xbc*terma)/(termcrbc2) + (xab*terma)/(termcrab2));
951 dedxibzic = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
952
953 term5 = -(2.0*xbc*dot2)/(rrab2rbc22) - (2.0*xiabc*dot)/rab2rbc2 - (2.0*xab*dot2)/(rrab22rbc2);
954 term1 = (-(zbd*terma)/(termc*rbd2) + (xabybc)/termc)*( (xbd*terma)/(termc*rbd2)
955 +zabybc/termc - (term5*terma)/termss2
956 +(xbc*terma)/(termcrbc2) + (xab*terma)/(termcrab2));
957 term2 = -(3.0*xbd*zbd*terma)/(termcrbd22)
958 +(xbd*(xabybc))/(termc*rbd2)
959 -(zbd*zabybc)/(termc*rbd2)
960 +(zbd*term5*terma)/(2.0*termss*rbd2)
961 -(xbc*zbd*terma)/(termcrbc2*rbd2)
962 -(xab*zbd*terma)/(termcrab2*rbd2)
963 -((xabybc)*term5)/termss2
964 +(xbc*(xabybc))/(termcrbc2)
965 +(yab-ybc)/termc
966 +(xab*(xabybc))/(termcrab2);
967 term4 = ( (2.0*zbd*terma2)/(termc2*rbd2) - (2.0*(xabybc)*terma)/(termc2))
968 *( (xbd*terma)/(termc*rbd2) + zabybc/termc
969 -(term5*terma)/termss2 + (xbc*terma)/(termcrbc2) + (xab*terma)/(termcrab2));
970 dedxibzid = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
971
972 term3 = (8.0*xab*xbc*dot)/(rrab2rbc22)- (2.0*xab2)/rab2rbc2 - (8.0*xbc2*dot2)/(rbc2*rrab2rbc22)
973 + (2.0*dot2)/(rrab2rbc22);
974 term1 = term1aa(xbc, ybdzab, terma, term1xc, termc, termss2, termcrbc2);
975 term2 = - (term1xc*(ybdzab))/(termss)
976 - (2.0*xbc*(ybdzab))/(termcrbc2)
977 + (3.0*terma*term1xc*term1xc)/(terms4)
978 - (terma*term3)/termss2
979 + (xbc*term1xc*terma)/(termss*rbc2)
980 + (3.0*xbc2*terma)/(rbc2*rbc2*termc)
981 - terma/(rbc2*termc);
982 term4 = (-(2.0*terma*(ybdzab))/(termc2)
983 +(term1xc*terma2)/(termc*termss)
984 +(2.0*xbc*terma2)/(rbc2*termc2) )
985 *((ybdzab)/termc - (term1xc*terma)/termss2
986 -(xbc*terma)/(rbc2*termc));
987 dedxicxic = ddtdenom*term1*term1 + ddt1denom*term2 - ddt2denom*term4;
988
989
990 term1 = (-(xbd*terma)/(termc*rbd2) + (yabzbc)/termc)*( (ybdzab)/termc
991 -(term1xc*terma)/termss2 - (xbc*terma)/(termcrbc2));
992 term2 = -(xbd*(ybdzab))/(termc*rbd2)
993 +(xbd*term1xc*terma)/(2.0*termss*rbd2)
994 +(xbc*xbd*terma)/(rbc2*rbd2*termc)
995 -((yabzbc)*term1xc)/termss2
996 -(xbc*(yabzbc))/(rbc2*termc);
997 term4 = ( (2.0*xbd*terma2)/(termc2*rbd2) - (2.0*(yabzbc)*terma)/(termc2) )
998 *( (ybdzab)/termc - (term1xc*terma)/termss2 - (xbc*terma)/(rbc2*termc));
999 dedxicxid = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
1000
1001 term5 = (4.0*xbc*ybc*dot)/(rrab2rbc22) - (4.0*xbc*yab*dot2)/(rab2rbc2*rab2rbc2) - (2.0*xab*ybc)/(rab2rbc2)
1002 + (4.0*xab*yab*dot)/(rrab22rbc2);
1003 term1 = ( (ybdzab)/termc - (term1xc*terma)/termss2 - (xbc*terma)/(termcrbc2))
1004 *( (xbdzbc)/termc - (term1ya*terma)/termss2 - (yab*terma)/(termcrab2));
1005 term2 = -(zbd)/termc
1006 -(term1xc*(xbdzbc))/termss2
1007 -(xbc*(xbdzbc))/(rbc2*termc)
1008 -(term1ya*(ybdzab))/termss2
1009 -(yab*(ybdzab))/(termcrab2)
1010 +(3.0*term1xc*term1ya*terma)/(terms4)
1011 -(term5*terma)/termss2
1012 +(yab*term1xc*terma)/(2.0*rab2*termss)
1013 +(xbc*term1ya*terma)/(2.0*rbc2*termss)
1014 +(xbc*yab*terma)/(rab2*rbc2*termc);
1015 term4 = (-(2.0*(xbdzbc)*terma)/(termc2) + (term1ya*terma2)/(termc*termss)
1016 +(2.0*yab*terma2)/(termc2*rab2))
1017 *( (ybdzab)/termc - (term1xc*terma)/termss2 - (xbc*terma)/(rbc2*termc));
1018 dedxicyia = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
1019
1020 term5 = -(2.0*ybc*dot2)/(rrab2rbc22) - (2.0*yiabc*dot)/rab2rbc2 - (2.0*yab*dot2)/(rrab22rbc2);
1021 term3 = (4.0*yab*xbc*dot2)/(rab2rbc2*rab2rbc2) - (4.0*xab*ybc*dot)/(rrab2rbc22) - (2.0*yiabc*xab)/rab2rbc2
1022 +(4.0*xbc*yiabc*dot)/(rrab22rbc2) - (4.0*xab*yab*dot)/(rrab22rbc2)
1023 +(8.0*xbc*ybc*dot2)/(rrab2rbc22*rbc2);
1024 term1 = ( (ybdzab)/termc - (term1xc*terma)/termss2 - (xbc*terma)/(termcrbc2))
1025 *( (ybd*terma)/(termc*rbd2) + (xab*zbc-xbc*zab+xbd*(zia-zic)+zbd*(xic-xia))/termc
1026 -(term5*terma)/termss2 + (ybc*terma)/(termcrbc2) + (yab*terma)/(termcrab2));
1027 term2 = (ybd*(ybdzab))/(termc*rbd2)
1028 -(ybd*term1xc*terma)/(2.0*termss*rbd2)
1029 -(xbc*ybd*terma)/(rbc2*rbd2*termc)
1030 +(zbd-zab)/termc
1031 -(term1xc*(xab*zbc-xbc*zab+xbd*(zia-zic)+zbd*(xic-xia)))/termss2
1032 -(xbc*(xab*zbc-xbc*zab+xbd*(zia-zic)+zbd*(xic-xia)))/(termcrbc2)
1033 -(term5*(ybdzab))/termss2
1034 +(ybc*(ybdzab))/(termcrbc2)
1035 +(yab*(ybdzab))/(termcrab2)
1036 +(3.0*term5*term1xc*terma)/(terms4)
1037 -(term3*terma)/termss2
1038 -(ybc*term1xc*terma)/(2.0*termss*rbc2)
1039 -(yab*term1xc*terma)/(2.0*termss*rab2)
1040 +(xbc*term5*terma)/(termss*rbc2)
1041 -(yab*xbc*terma)/(termcrab2*rbc2)
1042 -(3.0*xbc*ybc*terma)/(termcrbc2*rbc2);
1043 term4 = (-(2.0*ybd*terma2)/(termc2*rbd2) - (2.0*(xab*zbc-xbc*zab+xbd*(zia-zic)+zbd*(xic-xia))*terma)/(termc2)
1044 +(term5*terma2)/(termc*termss) - (2.0*ybc*terma2)/(termc2*rbc2) - (2.0*yab*terma2)/(termc2*rab2))
1045 *( (ybdzab)/termc - (term1xc*terma)/termss2 - (xbc*terma)/(rbc2*termc));
1046 dedxicyib = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
1047
1048 term5 = (4.0*xbc*yab*dot)/(rrab2rbc22) - (8.0*xbc*ybc*dot2)/(rrab2rbc22*rbc2) + (4.0*xab*ybc*dot)/(rrab2rbc22)
1049 - (2.0*xab*yab)/(rab2rbc2);
1050 term1 = ( (ybdzab)/termc - (term1xc*terma)/termss2 - (xbc*terma)/(termcrbc2))
1051 *( (xabzbd)/termc - (term1yc*terma)/termss2 - (ybc*terma)/(termcrbc2));
1052 term2 = -(term1xc*(xabzbd))/termss2
1053 -(xbc*(xabzbd))/(termcrbc2)
1054 -(term1yc*(ybdzab))/termss2
1055 -(ybc*(ybdzab))/(termcrbc2)
1056 +(3.0*term1xc*term1yc*terma)/(terms4)
1057 -(term5*terma)/termss2
1058 +(ybc*term1xc*terma)/(2.0*rbc2*termss)
1059 +(xbc*term1yc*terma)/(2.0*termss*rbc2)
1060 +(3.0*xbc*ybc*terma)/(termcrbc2*rbc2);
1061 term4 = (-(2.0*(xabzbd)*terma)/(termc2) + (term1yc*terma2)/(termc*termss)
1062 +(2.0*ybc*terma2)/(termc2*rbc2))
1063 *( (ybdzab)/termc - (term1xc*terma)/termss2 - (xbc*terma)/(termcrbc2));
1064 dedxicyic = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
1065
1066 term1 = (-(ybd*terma)/(termc*rbd2) + (xbczab)/termc)*( (ybdzab)/termc
1067 -(term1yc*terma)/termss2 - (xbc*terma)/(termcrbc2));
1068 term2 = -(ybd*(ybdzab))/(termc*rbd2)
1069 +(ybd*term1xc*terma)/(2.0*termss*rbd2)
1070 +(xbc*ybd*terma)/(termcrbc2*rbd2)
1071 -((xbczab)*term1xc)/termss2
1072 -(xbc*(xbczab))/(termcrbc2)
1073 +zab/termc;
1074 term4 = ( (2.0*ybd*terma2)/(termc2*rbd2) - (2.0*(xbczab)*terma)/(termc2))
1075 *( (ybdzab)/termc - (term1xc*terma)/termss2 - (xbc*terma)/(rbc2*termc));
1076 dedxicyid = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
1077
1078 term5 = (4.0*xbc*zbc*dot)/(rrab2rbc22) + (4.0*xab*zab*dot)/(rrab22rbc2) - (2.0*xab*zbc)/rab2rbc2
1079 -(4.0*xbc*zab*dot2)/(rab2rbc2*rab2rbc2);
1080 term1 = ( (ybdzab)/termc - (term1xc*terma)/termss2 - (xbc*terma)/(termcrbc2))
1081 *( (xbcybd)/termc - (term1za*terma)/termss2 - (zab*terma)/(termcrab2));
1082 term2 = -(term1xc*(xbcybd))/termss2
1083 -(xbc*(xbcybd))/(termcrbc2)
1084 +ybd/termc
1085 -(zab*(ybdzab))/(termcrab2)
1086 -(term1za*(ybdzab))/termss2
1087 +(zab*term1xc*terma)/(2.0*rab2*termss)
1088 -(term5*terma)/termss2
1089 +(xbc*zab*terma)/(rab2*rbc2*termc)
1090 +(3.0*term1xc*term1za*terma)/(terms4)
1091 +(xbc*term1za*terma)/(2.0*rbc2*termss);
1092 term4 = (-(2.0*(xbcybd)*terma)/(termc2) + (2.0*zab*terma2)/(termc2*rab2)
1093 +(term1za*terma2)/(termc*termss))
1094 *( (ybdzab)/termc - (term1xc*terma)/termss2 - (xbc*terma)/(rbc2*termc));
1095 dedxiczia = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
1096
1097 term5 = -(2.0*zbc*dot2)/(rrab2rbc22) - (2.0*ziabc*dot)/rab2rbc2 - (2.0*zab*dot2)/(rrab22rbc2);
1098 term3 = (4.0*zab*xbc*dot2)/(rab2rbc2*rab2rbc2) - (4.0*xab*zbc*dot)/(rrab2rbc22) - (2.0*ziabc*xab)/rab2rbc2
1099 +(4.0*xbc*ziabc*dot)/(rrab22rbc2) - (4.0*zab*xab*dot)/(rrab22rbc2)
1100 +(8.0*xbc*zbc*dot2)/(rrab22rbc2*rab2);
1101 term1 = ( (ybdzab)/termc - (term1xc*terma)/termss2 - (xbc*terma)/(termcrbc2))
1102 *( (zbd*terma)/(termc*rbd2) + (xbc*yab-xab*ybc+xbd*(yic-yia)+ybd*(xia-xic))/termc
1103 +(zbc*terma)/(termcrbc2) + (zab*terma)/(termcrab2) - (term5*terma)/termss2);
1104 term2 = (zbd*(ybdzab))/(termc*rbd2)
1105 -(zbd*term1xc*terma)/(2.0*termss*rbd2)
1106 -(xbc*zbd*terma)/(rbc2*rbd2*termc)
1107 -(term1xc*(xbc*yab-xab*ybc+xbd*(yic-yia)+ybd*(xia-xic)))/termss2
1108 -(xbc*(xbc*yab-xab*ybc+xbd*(yic-yia)+ybd*(xia-xic)))/(termcrbc2)
1109 +(yab-ybd)/termc
1110 +(zbc*(ybdzab))/(termcrbc2)
1111 +(zab*(ybdzab))/(termcrab2)
1112 -(term5*(ybdzab))/termss2
1113 -(zbc*term1xc*terma)/(2.0*termss*rbc2)
1114 -(zab*term1xc*terma)/(2.0*termss*rab2)
1115 -(term3*terma)/termss2
1116 -(3.0*xbc*zbc*terma)/(termcrbc2*rbc2)
1117 -(zab*xbc*terma)/(termcrab2*rbc2)
1118 +(3.0*term5*term1xc*terma)/(terms4)
1119 +(xbc*term5*terma)/(termss*rbc2);
1120 term4 = (-(2.0*zbd*terma2)/(termc2*rbd2) - (2.0*(xbc*yab-xab*ybc+xbd*(yic-yia)+ybd*(xia-xic))*terma)/(termc2)
1121 +(term5*terma2)/(termc*termss) - (2.0*zbc*terma2)/(termc2*rbc2) - (2.0*zab*terma2)/(termc2*rab2))
1122 *( (ybdzab)/termc - (term1xc*terma)/termss2 - (xbc*terma)/(rbc2*termc));
1123 dedxiczib = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
1124
1125 term5 = (4.0*xbc*zab*dot)/(rrab2rbc22) + (4.0*xab*zbc*dot)/(rrab2rbc22) - (2.0*xab*zab)/rab2rbc2
1126 - (8.0*xbc*zbc*dot2)/(rbc2*rrab2rbc22);
1127 term1 = ( (ybdzab)/termc - (term1xc*terma)/termss2 - (xbc*terma)/(termcrbc2))
1128 *( (yabxbd)/termc - (term1zca)/termss2 - (zbc*terma)/(termcrbc2));
1129 term2 = -(term1xc*(yabxbd))/termss2
1130 -(xbc*(yabxbd))/(rbc2*termc)
1131 -(term1zc*(ybdzab))/termss2
1132 -(zbc*(ybdzab))/(termcrbc2)
1133 +(3.0*term1zc*term1xc*terma)/(terms4)
1134 -(term5*terma)/(2.0*termss*rbc2)
1135 +(xbc*term1zca)/(2.0*rbc2*termss)
1136 +(zbc*term1xc*terma)/(2.0*rbc2*termss)
1137 +(3.0*xbc*zbc*terma)/(rbc2*rbc2*termc);
1138 term4 = (-(2.0*(yabxbd)*terma)/(termc2) + (term1zca*terma)/(termc*termss)
1139 +(2.0*zbc*terma2)/(rbc2*termc2))
1140 *( (ybdzab)/termc - (term1xc*terma)/termss2 - (xbc*terma)/(rbc2*termc));
1141 dedxiczic = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
1142
1143 term1 = (-(zbd*terma)/(termc*rbd2) + (xabybc)/termc)*( (ybdzab)/termc
1144 -(term1xc*terma)/termss2 - (xbc*terma)/(termcrbc2));
1145 term2 = -(zbd*(ybdzab))/(rbd2*termc)
1146 +(term1xc*zbd*terma)/(2.0*termss*rbd2)
1147 +(xbc*zbd*terma)/(rbc2*rbd2*termc)
1148 -(term1xc*(xabybc))/termss2
1149 -(xbc*(xabybc))/(rbc2*termc)
1150 -yab/termc;
1151 term4 = ( (2.0*zbd*terma2)/(termc2*rbd2) - (2.0*(xabybc)*terma)/(termc2))
1152 *( (ybdzab)/termc - (term1xc*terma)/termss2 - (xbc*terma)/(rbc2*termc));
1153 dedxiczid = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
1154
1155 term1 = -(xbd*terma)/(termc*rbd2) + (yabzbc)/termc;
1156 term2 = (3.0*xbd2*terma)/(termcrbd22) - (2.0*xbd*(yabzbc))/(termc*rbd2)
1157 -(terma)/(termc*rbd2);
1158 term4 = ((2.0*xbd*terma2)/(termc2*rbd2) - (2.0*(yabzbc)*terma)/(termc2))
1159 *(-(xbd*terma)/(termc*rbd2) + (yabzbc)/termc );
1160 dedxidxid = ddtdenom*term1*term1 + ddt1denom*term2 - ddt2denom*term4;
1161
1162
1163 term1 = (-(xbd*terma)/(termc*rbd2)+(yabzbc)/termc)*( (xbdzbc)/termc
1164 -(term1ya*terma)/termss2 - (yab*terma)/(termcrab2));
1165 term2 = -(xbd*(xbdzbc))/(termc*rbd2)
1166 +(xbd*term1ya*terma)/(2.0*termss*rbd2)
1167 +(xbd*yab*terma)/(termcrab2*rbd2)
1168 -(term1ya*(yabzbc))/termss2
1169 +(zbc)/termc
1170 -(yab*(yabzbc))/(termcrab2);
1171 term4 = (-(2.0*(xbdzbc)*terma)/(termc2) + (term1ya*terma2)/(termc*termss)
1172 +(2.0*yab*terma2)/(termc2*rab2))
1173 *( -(xbd*terma)/(termc*rbd2) + (yabzbc)/termc );
1174 dedxidyia = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
1175
1176 term5 = -(2.0*ybc*dot2)/(rrab2rbc22) - (2.0*yiabc*dot)/rab2rbc2 - (2.0*yab*dot2)/(rrab22rbc2);
1177 term1 = (-(xbd*terma)/(termc*rbd2)+(yabzbc)/termc)*( (ybd*terma)/(termc*rbd2)
1178 +(xab*zbc-xbc*zab+xbd*(zia-zic)+zbd*(xic-xia))/termc - (term5*terma)/termss2
1179 +(ybc*terma)/(termcrbc2) + (yab*terma)/(termcrab2));
1180 term2 = -(3.0*xbd*ybd*terma)/(termcrbd22)
1181 +(ybd*(yabzbc))/(termc*rbd2)
1182 -(xbd*(xab*zbc-xbc*zab+xbd*(zia-zic)+zbd*(xic-xia)))/(termc*rbd2)
1183 +(xbd*term5*terma)/(2.0*termss*rbd2)
1184 -(xbd*ybc*terma)/(termcrbc2*rbd2)
1185 -(xbd*yab*terma)/(termcrab2*rbd2)
1186 -(term5*(yabzbc))/termss2
1187 +(ybc*(yabzbc))/(termcrbc2)
1188 +(zab-zbc)/termc
1189 +(yab*(yabzbc))/(termcrab2);
1190 term4 = (-(2.0*ybd*terma2)/(termc2*rbd2) - (2.0*(xab*zbc-xbc*zab+xbd*(zia-zic)+zbd*(xic-xia))*terma)/(termc2)
1191 +(term5*terma2)/(termc*termss) - (2.0*ybc*terma2)/(termc2*rbc2) - (2.0*yab*terma2)/(termc2*rab2))
1192 *(-(xbd*terma)/(termc*rbd2) + (yabzbc)/termc );
1193 dedxidyib = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
1194
1195 term1 = (-(xbd*terma)/(termc*rbd2)+(yabzbc)/termc)*( (xabzbd)/termc
1196 -(term1yc*terma)/termss2 - (ybc*terma)/(termcrbc2));
1197 term2 = -(xbd*(xabzbd))/(termc*rbd2)
1198 +(xbd*term1yc*terma)/(2.0*termss*rbd2)
1199 +(xbd*ybc*terma)/(termcrbc2*rbd2)
1200 -(term1yc*(yabzbc))/termss2
1201 -(ybc*(yabzbc))/(rbc2*termc)
1202 -zab/termc;
1203 term4 = (-(2.0*(xabzbd)*terma)/(termc2) + (term1yc*terma2)/(termc*termss)
1204 +(2.0*ybc*terma2)/(rbc2*termc2))
1205 *(-(xbd*terma)/(termc*rbd2) + (yabzbc)/termc );
1206 dedxidyic = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
1207
1208 term1 = (-(ybd*terma)/(termc*rbd2) + (xbczab)/termc)*( -(xbd*terma)/(termc*rbd2)
1209 +(yabzbc)/termc);
1210 term2 = (3.0*xbd*ybd*terma)/(termcrbd22)
1211 -(xbd*(xbczab))/(termc*rbd2)
1212 -(ybd*(yabzbc))/(termc*rbd2);
1213 term4 = ( (2.0*ybd*terma2)/(termc2*rbd2) - (2.0*(xbczab)*terma)/(termc2))
1214 *(-(xbd*terma)/(termc*rbd2) + (yabzbc)/termc);
1215 dedxidyid = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
1216
1217 term1 = (-(xbd*terma)/(termc*rbd2)+(yabzbc)/termc)*( (xbcybd)/termc
1218 -(zab*terma)/(termcrab2) - (term1za*terma)/termss2);
1219 term2 = -(xbd*(xbcybd))/(termc*rbd2)
1220 +(xbd*zab*terma)/(termcrab2*rbd2)
1221 +(xbd*term1za*terma)/(2.0*termss*rbd2)
1222 -(ybc)/termc
1223 -(zab*(yabzbc))/(termcrab2)
1224 -(term1za*(yabzbc))/termss2;
1225 term4 = (-(2.0*(xbd*ybc-ybd*xbc)*terma)/(termc2) + (term1za*terma2)/(termc*termss)
1226 +(2.0*zab*terma2)/(termc2*rab2))
1227 *(-(xbd*terma)/(termc*rbd2) + (yabzbc)/termc );
1228 dedxidzia = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
1229
1230 term5 = -(2.0*zbc*dot2)/(rrab2rbc22) - (2.0*ziabc*dot)/rab2rbc2 - (2.0*zab*dot2)/(rrab22rbc2);
1231 term1 = (-(xbd*terma)/(termc*rbd2) + (yabzbc)/termc)*( (zbd*terma)/(termc*rbd2)
1232 +(xbc*yab-xab*ybc+xbd*(yic-yia)+ybd*(xia-xic))/termc + (zbc*terma)/(termcrbc2)
1233 +(zab*terma)/(termcrab2) - (term5*terma)/termss2);
1234 term2 = -(3.0*xbd*zbd*terma)/(termcrbd22)
1235 -(xbd*(xbc*yab-xab*ybc+xbd*(yic-yia)+ybd*(xia-xic)))/(termc*rbd2)
1236 +(zbd*(yabzbc))/(termc*rbd2)
1237 -(xbd*zbc*terma)/(termcrbc2*rbd2)
1238 -(xbd*zab*terma)/(termcrab2*rbd2)
1239 +(xbd*term5*terma)/(2.0*termss*rbd2)
1240 +(zbc*(yabzbc))/(termcrbc2)
1241 +(ybc-yab)/termc
1242 +(zab*(yabzbc))/(termcrab2)
1243 -(term5*(yabzbc))/termss2;
1244 term4 = (-(2.0*zbd*terma2)/(termc2*rbd2) - (2.0*(xbc*yab-xab*ybc+xbd*(yic-yia)+ybd*(xia-xic))*terma)/(termc2)
1245 +(term5*terma2)/(termc*termss) - (2.0*zbc*terma2)/(termc2*rbc2) - (2.0*zab*terma2)/(termc2*rab2))
1246 *(-(xbd*terma)/(termc*rbd2) + (yabzbc)/termc );
1247 dedxidzib = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
1248
1249 term1 = (-(xbd*terma)/(termc*rbd2)+(yabzbc)/termc)*( (yabxbd)/termc
1250 -(term1zca)/termss2 - (zbc*terma)/(termcrbc2));
1251 term2 = -(xbd*(yabxbd))/(termc*rbd2)
1252 +(xbd*term1zca)/(2.0*termss*rbd2)
1253 +(xbd*zbc*terma)/(termcrbc2*rbd2)
1254 -(term1zc*(yabzbc))/termss2
1255 -(zbc*(yabzbc))/(rbc2*termc)
1256 +yab/termc;
1257 term4 = (-(2.0*(yabxbd)*terma)/(termc2) + (term1zca*terma)/(termc*termss)
1258 +(2.0*zbc*terma2)/(rbc2*termc2))
1259 *(-(xbd*terma)/(termc*rbd2) + (yabzbc)/termc );
1260 dedxidzic = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
1261
1262 term1 = (-(zbd*terma)/(termc*rbd2) + (xabybc)/termc)*(-(xbd*terma)/(termc*rbd2)
1263 +(yabzbc)/termc);
1264 term2 = (3.0*xbd*zbd*terma)/(termcrbd22)
1265 -(xbd*(ybc*xab-yab*xbc))/(termc*rbd2)
1266 -(zbd*(yabzbc))/(termc*rbd2);
1267 term4 = ( (2.0*zbd*terma2)/(termc2*rbd2) - (2.0*(ybc*xab-yab*xbc)*terma)/(termc2))
1268 *(-(xbd*terma)/(termc*rbd2) + (yabzbc)/termc );
1269 dedxidzid = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
1270
1271 term3 = (8.0*yab*ybc*dot)/(rrab22rbc2)- (2.0*ybc2)/rab2rbc2 - (8.0*yab2*dot2)/(rab2*rrab22rbc2)
1272 + (2.0*dot2)/(rrab22rbc2);
1273 term1 = term1aa(yab, xbdzbc, terma, term1ya, termc, termss2, termcrab2);
1274 term2 = -(term1ya*(xbdzbc))/(termss)
1275 -(2.0*yab*(xbdzbc))/(termcrab2)
1276 +(3.0*terma*term1ya*term1ya)/(terms4)
1277 -(terma*term3)/termss2
1278 +(yab*term1ya*terma)/(termss*rab2)
1279 +(3.0*yab2*terma)/(rab2*termcrab2)
1280 -terma/(termcrab2);
1281 term4 = (-(2.0*terma*(xbdzbc))/(termc2)
1282 +(term1ya*terma2)/(termc*termss)
1283 +(2.0*yab*terma2)/(termc2*rab2) )
1284 *( (xbdzbc)/termc - (term1ya*terma)/termss2
1285 -(yab*terma)/(termcrab2));
1286 dedyiayia = ddtdenom*term1*term1 + ddt1denom*term2 - ddt2denom*term4;
1287
1288 term5 = -(2.0*ybc*dot2)/(rrab2rbc22) - (2.0*yiabc*dot)/rab2rbc2 - (2.0*yab*dot2)/(rrab22rbc2);
1289 term3 = (4.0*yab*ybc*dot2)/(rab2rbc2*rab2rbc2) - (4.0*ybc2*dot2)/(rrab2rbc22) - (2.0*yiabc*ybc)/rab2rbc2
1290 +(4.0*yab*yiabc*dot)/(rrab22rbc2) - (4.0*yab*ybc*dot)/(rrab22rbc2) +(2.0*dot)/rab2rbc2
1291 +(8.0*yab2*dot2)/(rrab22rbc2*rab2) - (2.0*dot2)/(rrab2rbc22);
1292 term1 = ( (xbdzbc)/termc - (term1ya*terma)/termss2 - (yab*terma)/(termcrab2))
1293 *( (ybd*terma)/(termc*rbd2) + (xab*zbc-xbc*zab+xbd*(zia-zic)+zbd*(xic-xia))/termc
1294 -(term5*terma)/termss2 + (ybc*terma)/(termcrbc2) + (yab*terma)/(termcrab2));
1295 term2 = (ybd*(xbdzbc))/(termc*rbd2)
1296 -(ybd*term1ya*terma)/(2.0*termss*rbd2)
1297 -(yab*ybd*terma)/(rab2*rbd2*termc)
1298 -(term5*(xbdzbc))/termss2
1299 +(ybc*(xbdzbc))/(termcrbc2)
1300 +(yab*(xbdzbc))/(termcrab2)
1301 -(term1ya*(xab*zbc-xbc*zab+xbd*(zia-zic)+zbd*(xic-xia)))/termss2
1302 -(yab*(xab*zbc-xbc*zab+xbd*(zia-zic)+zbd*(xic-xia)))/(termcrab2)
1303 +(3.0*term5*term1ya*terma)/(terms4)
1304 -(term3*terma)/termss2
1305 +(yab*term5*terma)/(2.0*termss*rab2)
1306 -(ybc*term1ya*terma)/(2.0*termss*rbc2)
1307 -(yab*term1ya*terma)/(2.0*termss*rab2)
1308 -(yab*ybc*terma)/(termcrab2*rbc2)
1309 -(3.0*yab2*terma)/(termcrab2*rab2)
1310 +terma/(termcrab2);
1311 term4 = (-(2.0*ybd*terma2)/(termc2*rbd2) - (2.0*(xab*zbc-xbc*zab+xbd*(zia-zic)+zbd*(xic-xia))*terma)/(termc2)
1312 +(term5*terma2)/(termc*termss) - (2.0*ybc*terma2)/(termc2*rbc2)
1313 -(2.0*yab*terma2)/(termc2*rab2))
1314 *( (xbdzbc)/termc - (term1ya*terma)/termss2 - (yab*terma)/(termcrab2));
1315 dedyiayib = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
1316
1317 term5 = (4.0*ybc2*dot)/(rrab2rbc22) + (4.0*yab2*dot)/(rrab22rbc2) - (4.0*yab*ybc*dot2)/(rab2rbc2*rab2rbc2)
1318 - (2.0*yab*ybc)/rab2rbc2;
1319 term1 = ( (xabzbd)/termc - (term1yc*terma)/termss2 - (ybc*terma)/(termcrbc2))
1320 *( (xbdzbc)/termc - (term1ya*terma)/termss2 - (yab*terma)/(termcrab2));
1321 term2 = -(term1ya*(xabzbd))/termss2
1322 -(yab*(xabzbd))/(termcrab2)
1323 -(term1yc*(xbdzbc))/termss2
1324 -(ybc*(xbdzbc))/(rbc2*termc)
1325 +(3.0*term1yc*term1ya*terma)/(terms4)
1326 -(term5*terma)/termss2
1327 +(yab*term1yc*terma)/(2.0*termss*rab2)
1328 +(ybc*term1ya*terma)/(2.0*termss*rbc2)
1329 +(yab*ybc*terma)/(rab2*rbc2*termc);
1330 term4 = (-(2.0*(xabzbd)*terma)/(termc2) + (term1yc*terma2)/(termc*termss)
1331 +(2.0*ybc*terma2)/(rbc2*termc2))
1332 *( (xbdzbc)/termc - (term1ya*terma)/termss2 - (yab*terma)/(termcrab2));
1333 dedyiayic = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
1334
1335 term1 = (-(ybd*terma)/(termc*rbd2) + (xbczab)/termc)*( (xbdzbc)/termc
1336 -(term1ya*terma)/termss2 - (yab*terma)/(termcrab2));
1337 term2 = -(ybd*(xbdzbc))/(termc*rbd2)
1338 +(ybd*term1ya*terma)/(2.0*termss*rbd2)
1339 +(yab*ybd*terma)/(rab2*rbd2*termc)
1340 -(term1ya*(xbczab))/termss2
1341 -(yab*(xbczab))/(termcrab2);
1342 term4 = ( (2.0*ybd*terma2)/(termc2*rbd2) - (2.0*(xbczab)*terma)/(termc2))
1343 *( (xbdzbc)/termc - (term1ya*terma)/termss2 - (yab*terma)/(termcrab2));
1344 dedyiayid = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
1345
1346 term5 = (4.0*ybc*zab*dot)/(rrab22rbc2) + (4.0*yab*zbc*dot)/(rrab22rbc2) - (8.0*yab*zab*dot2)/(rrab22rbc2*rab2)
1347 - (2.0*zbc*ybc)/rab2rbc2;
1348 term1 = ( (xbdzbc)/termc - (term1ya*terma)/termss2 -(yab*terma)/(termcrab2))
1349 *( (xbcybd)/termc - (zab*terma)/(termcrab2) - (term1za*terma)/termss2);
1350 term2 = -(term1ya*(ybd*xbc-xbd*ybc))/termss2
1351 -(yab*(ybd*xbc-xbd*ybc))/(termcrab2)
1352 -(zab*(xbdzbc))/(termcrab2)
1353 -(term1za*(xbdzbc))/termss2
1354 +(zab*term1ya*terma)/(2.0*termss*rab2)
1355 +(3.0*yab*zab*terma)/(termcrab2*rab2)
1356 -(term5*terma)/termss2
1357 +(3.0*term1ya*term1za*terma)/(terms4)
1358 +(yab*term1za*terma)/(2.0*termss*rab2);
1359 term4 = (-(2.0*(ybd*xbc-xbd*ybc)*terma)/(termc2) + (2.0*zab*terma2)/(termc2*rab2)
1360 +(term1za*terma2)/(termc*termss))
1361 *( (xbdzbc)/termc - (term1ya*terma)/termss2 - (yab*terma)/(termcrab2));
1362 dedyiazia = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
1363
1364 term5 = -(2.0*zbc*dot2)/(rrab2rbc22) - (2.0*ziabc*dot)/rab2rbc2 - (2.0*zab*dot2)/(rrab22rbc2);
1365 term3 = (4.0*yab*zbc*dot2)/(rab2rbc2*rab2rbc2) - (4.0*ybc*zbc*dot)/(rrab2rbc22) - (2.0*ziabc*ybc)/rab2rbc2
1366 +(4.0*yab*ziabc*dot)/(rrab22rbc2) - (4.0*zab*ybc*dot)/(rrab22rbc2)
1367 +(8.0*yab*zab*dot2)/(rrab22rbc2*rab2);
1368 term1 = ( (xbdzbc)/termc - (term1ya*terma)/termss2 -(yab*terma)/(termcrab2))
1369 *( (zbd*terma)/(termc*rbd2) + (xbc*yab-xab*ybc+xbd*(yic-yia)+ybd*(xia-xic))/termc
1370 +(zbc*terma)/(termcrbc2) + (zab*terma)/(termcrab2) - (term5*terma)/termss2);
1371 term2 = (zbd*(xbdzbc))/(termc*rbd2)
1372 -(term1ya*zbd*terma)/(2.0*termss*rbd2)
1373 -(yab*zbd*terma)/(termcrab2*rbd2)
1374 -(term1ya*(xbc*yab-xab*ybc+xbd*(yic-yia)+ybd*(xia-xic)))/termss2
1375 -(yab*(xbc*yab-xab*ybc+xbd*(yic-yia)+ybd*(xia-xic)))/(termcrab2)
1376 +(xbc-xbd)/termc
1377 +(zbc*(xbdzbc))/(termcrbc2)
1378 +(zab*(xbdzbc))/(termcrab2)
1379 -(term5*(xbdzbc))/termss2
1380 -(zbc*term1ya*terma)/(2.0*termss*rbc2)
1381 -(zab*term1ya*terma)/(2.0*termss*rab2)
1382 -(yab*zbc*terma)/(termcrab2*rbc2)
1383 -(3.0*yab*zab*terma)/(termcrab2*rab2)
1384 -(term3*terma)/termss2
1385 +(3.0*term1ya*term5*terma)/(terms4)
1386 +(yab*term5*terma)/(2.0*termss*rab2);
1387 term4 = (-(2.0*zbd*terma2)/(termc2*rbd2) - (2.0*(xbc*yab-xab*ybc+xbd*(yic-yia)+ybd*(xia-xic))*terma)/(termc2)
1388 -(2.0*zbc*terma2)/(termc2*rbc2) - (2.0*zab*terma2)/(termc2*rab2)
1389 +(term5*terma2)/(termc*termss))
1390 *( (xbdzbc)/termc - (term1ya*terma)/termss2 - (yab*terma)/(termcrab2));
1391 dedyiazib = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
1392
1393 term5 = (4.0*ybc*zbc*dot)/(rrab2rbc22) + (4.0*yab*zab*dot)/(rrab22rbc2) - (4.0*yab*zbc*dot2)/(rab2rbc2*rab2rbc2)
1394 - (2.0*zab*ybc)/rab2rbc2;
1395 term1 = ( (yabxbd)/termc - (term1zca)/termss2 - (zbc*terma)/(termcrbc2))
1396 *( (xbdzbc)/termc - (term1ya*terma)/termss2 - (yab*terma)/(termcrab2));
1397 term2 = -(term1ya*(yabxbd))/termss2
1398 -(yab*(yabxbd))/(termcrab2)
1399 + xbd/termc
1400 -(term1zc*(xbdzbc))/termss2
1401 -(zbc*(xbdzbc))/(rbc2*termc)
1402 +(3.0*term1zc*term1ya*terma)/(terms4)
1403 -(term5*terma)/termss2
1404 +(yab*term1zca)/(2.0*termss*rab2)
1405 +(zbc*term1ya*terma)/(2.0*termss*rbc2)
1406 +(yab*zbc*terma)/(rab2*rbc2*termc);
1407 term4 = (-(2.0*(yabxbd)*terma)/(termc2) + (term1zca*terma)/(termc*termss)
1408 +(2.0*zbc*terma2)/(rbc2*termc2))
1409 *( (xbdzbc)/termc - (term1ya*terma)/termss2 - (yab*terma)/(termcrab2));
1410 dedyiazic = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
1411
1412 term1 = (-(zbd*terma)/(termc*rbd2) + (xab*ybc-xbc*yab)/termc)*( (xbdzbc)/termc
1413 -(term1ya*terma)/termss2 - (yab*terma)/(termcrab2));
1414 term2 = -(zbd*(xbdzbc))/(termc*rbd2)
1415 +(zbd*term1ya*terma)/(2.0*termss*rbd2)
1416 +(yab*zbd*terma)/(rab2*rbd2*termc)
1417 -(term1ya*(xabybc))/termss2
1418 -(yab*(xabybc))/(termcrab2)
1419 - xbc/termc;
1420 term4 = ( (2.0*zbd*terma2)/(termc2*rbd2) - (2.0*(xabybc)*terma)/(termc2))
1421 *( (xbdzbc)/termc - (term1ya*terma)/termss2 - (yab*terma)/(termcrab2));
1422 dedyiazid = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
1423
1424 term5 = -(2.0*ybc*dot2)/(rrab2rbc22) - (2.0*yiabc*dot)/rab2rbc2 - (2.0*yab*dot2)/(rrab22rbc2);
1425 term3 = -(8.0*ybc2*dot2)/(rrab2rbc22*rbc2)
1426 -(8.0*yiabc*ybc*dot)/(rrab2rbc22) + (2.0*dot2)/(rrab2rbc22)
1427 -(8.0*yab*ybc*dot2)/(rab2rbc2*rab2rbc2) - (8.0*yab*yiabc)/(rab2rbc2)
1428 -(4.0*dot)/rab2rbc2 - (8.0*yab2*dot2)/(rrab22rbc2) + (2.0*dot2)/(rrab22rbc2)
1429 -(2.0*yiabc*yiabc)/rab2rbc2;
1430 term1 = (ybd*terma)/(termc*rbd2) + xabzbc/termc
1431 -(term5*terma)/termss2 + (ybc*terma)/(termcrbc2) + (yab*terma)/(termcrab2);
1432 term2 = (3.0*ybd2*terma)/(termcrbd22)
1433 +(2.0*ybd*xabzbc)/(termc*rbd2)
1434 -(term5*ybd*terma)/(termss*rbd2)
1435 +(2.0*ybc*ybd*terma)/(termc*rbd2*rbc2)
1436 +(2.0*yab*ybd*terma)/(termc*rbd2*rab2)
1437 -terma/(termc*rbd2)
1438 -(term5*xabzbc)/(termss)
1439 +(2.0*ybc*xabzbc)/(termcrbc2)
1440 +(2.0*yab*xabzbc)/(termcrab2)
1441 +(3.0*term5*term5*terma)/(terms4)
1442 -(term3*terma)/termss2
1443 -(ybc*term5*terma)/(termss*rbc2)
1444 -(yab*term5*terma)/(termss*rab2)
1445 +(3.0*ybc2*terma)/(termcrbc2*rbc2)
1446 +(2.0*yab*ybc*terma)/(termcrab2*rbc2)
1447 +(3.0*yab2*terma)/(termcrab2*rab2)
1448 -terma/(termcrab2) - terma/(termcrbc2);
1449 term4 = ( -(2.0*ybd*terma2)/(termc2*rbd2)
1450 -(2.0*xabzbc*terma)/(termc2)
1451 +(term5*terma2)/(termc*termss) - (2.0*ybc*terma2)/(termc2*rbc2)
1452 -(2.0*yab*terma2)/(termc2*rab2))
1453 *( (ybd*terma)/(termc*rbd2) + xabzbc/termc
1454 +(ybc*terma)/(termcrbc2) + (yab*terma)/(termcrab2) - (term5*terma)/termss2);
1455 dedyibyib = ddtdenom*term1*term1 + ddt1denom*term2 - ddt2denom*term4;
1456
1457 term3 = (8.0*ybc2*dot2)/(rrab2rbc22*rbc2) - (4.0*yab*ybc*dot)/(rrab2rbc22)
1458 +(4.0*ybc*dot*yiabc)/(rrab2rbc22) + (4.0*yab*ybc*dot2)/(rab2rbc2*rab2rbc2)
1459 -(2.0*dot2)/(rrab2rbc22) - (2.0*yab*yiabc)/rab2rbc2 - (4.0*yab2*dot)/(rrab22rbc2)
1460 +(2.0*dot)/rab2rbc2;
1461 term5 = -(2.0*ybc*dot2)/(rrab2rbc22) - (2.0*yiabc*dot)/rab2rbc2 - (2.0*yab*dot2)/(rrab22rbc2);
1462 term1 = ( (xabzbd)/termc - (term1yc*terma)/termss2 - (ybc*terma)/(termcrbc2))
1463 *( (ybd*terma)/(termc*rbd2) + xabzbc/termc
1464 -(term5*terma)/termss2 + (ybc*terma)/(termcrbc2) + (yab*terma)/(termcrab2));
1465 term2 = (ybd*(xabzbd))/(termc*rbd2)
1466 -(ybd*term1yc*terma)/(2.0*termss*rbd2)
1467 -(ybc*ybd*terma)/(termcrbc2*rbd2)
1468 -(term5*(xabzbd))/termss2
1469 +(ybc*(xabzbd))/(termcrbc2)
1470 +(yab*(xabzbd))/(termcrab2)
1471 -(term1yc*xabzbc)/termss2
1472 -(ybc*xabzbc)/(termcrbc2)
1473 +(3.0*term1yc*term5*terma)/(terms4)
1474 -(term3*terma)/termss2
1475 -(ybc*term1yc*terma)/(2.0*termss*rbc2)
1476 -(yab*term1yc*terma)/(2.0*termss*rab2)
1477 +(ybc*term5*terma)/(2.0*termss*rbc2)
1478 -(3.0*ybc2*terma)/(termcrbc2*rbc2)
1479 -(yab*ybc*terma)/(termcrbc2*rab2)
1480 +(terma)/(termcrbc2);
1481 term4 = (-(2.0*(xabzbd)*terma)/(termc2) + (term1yc*terma2)/(termc*termss)
1482 +(2.0*ybc*terma2)/(termc2*rbc2))
1483 *( (ybd*terma)/(termc*rbd2) + xabzbc/termc
1484 +(ybc*terma)/(termcrbc2) + (yab*terma)/(termcrab2) - (term5*terma)/termss2);
1485 dedyibyic = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
1486
1487 term5 = -(2.0*ybc*dot2)/(rrab2rbc22) - (2.0*yiabc*dot)/rab2rbc2 - (2.0*yab*dot2)/(rrab22rbc2);
1488 term1 = (-(ybd*terma)/(termc*rbd2) + (xbczab)/termc )*( (ybd*terma)/(termc*rbd2)
1489 +xabzbc/termc
1490 -(term5*terma)/termss2 + (ybc*terma)/(termcrbc2) + (yab*terma)/(termcrab2));
1491 term2 = -(3.0*ybd2*terma)/(termcrbd22)
1492 +(ybd*(xbczab))/(termc*rbd2)
1493 -(ybd*xabzbc)/(termc*rbd2)
1494 +(ybd*term5*terma)/(2.0*termss*rbd2)
1495 -(ybc*ybd*terma)/(termcrbc2*rbd2)
1496 -(yab*ybd*terma)/(termcrab2*rbd2)
1497 +terma/(termc*rbd2)
1498 -(term5*(xbczab))/termss2
1499 +(ybc*(xbczab))/(termcrbc2)
1500 +(yab*(xbczab))/(termcrab2);
1501 term4 = ( (2.0*ybd*terma2)/(termc2*rbd2) - (2.0*(xbczab))/(termc2))
1502 *( (ybd*terma)/(termc*rbd2) + xabzbc/termc
1503 +(ybc*terma)/(termcrbc2) + (yab*terma)/(termcrab2) - (term5*terma)/termss2);
1504 dedyibyid = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
1505
1506 term5 = -(2.0*ybc*dot2)/(rrab2rbc22) - (2.0*yiabc*dot)/rab2rbc2 - (2.0*yab*dot2)/(rrab22rbc2);
1507 term3 = (4.0*zab*ybc*dot2)/(rab2rbc2*rab2rbc2) - (4.0*zbc*ybc*dot)/(rrab2rbc22) - (2.0*yiabc*zbc)/rab2rbc2
1508 +(4.0*zab*yiabc*dot)/(rrab22rbc2) - (4.0*yab*zbc*dot)/(rrab22rbc2)
1509 +(8.0*zab*yab*dot2)/(rrab22rbc2*rab2);
1510 term1 = ( (ybd*terma)/(termc*rbd2) + xabzbc/termc
1511 -(term5*terma)/termss2 + (ybc*terma)/(termcrbc2) + (yab*terma)/(termcrab2))
1512 *( (xbcybd)/termc - (zab*terma)/(termcrab2) - (term1za*terma)/termss2);
1513 term2 = (ybd*(xbcybd))/(termc*rbd2)
1514 -(ybd*zab*terma)/(termcrab2*rbd2)
1515 -(ybd*term1za*terma)/(2.0*termss*rbd2)
1516 -(term5*(xbcybd))/termss2
1517 +(ybc*(xbcybd))/(termcrbc2)
1518 +(yab*(xbcybd))/(termcrab2)
1519 +(xbd-xbc)/termc
1520 -(zab*xabzbc)/(termcrab2)
1521 -(term1za*xabzbc)/termss2
1522 +(zab*term5*terma)/(2.0*termss*rab2)
1523 -(ybc*zab*terma)/(termcrab2*rbc2)
1524 -(3.0*yab*zab*terma)/(termcrab2*rab2)
1525 -(term3*terma)/termss2
1526 +(3.0*term5*term1za*terma)/(terms4)
1527 -(ybc*term1za*terma)/(2.0*termss*rbc2)
1528 -(yab*term1za*terma)/(2.0*termss*rab2);
1529 term4 = (-(2.0*(xbcybd)*terma)/(termc2) + (2.0*zab*terma2)/(termc2*rab2)
1530 +(term1za*terma2)/(termc*termss))
1531 *( (ybd*terma)/(termc*rbd2) + xabzbc/termc
1532 -(term5*terma)/termss2 + (ybc*terma)/(termcrbc2) + (yab*terma)/(termcrab2));
1533 dedyibzia = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
1534
1535 term5 = -(2.0*ybc*dot2)/(rrab2rbc22) - (2.0*yiabc*dot)/rab2rbc2 - (2.0*yab*dot2)/(rrab22rbc2);
1536 term6 = -(2.0*zbc*dot2)/(rrab2rbc22) - (2.0*ziabc*dot)/rab2rbc2 - (2.0*zab*dot2)/(rrab22rbc2);
1537 term3 = -(8.0*ybc*zbc*dot2)/(rrab2rbc22*rbc2) - (4.0*ybc*ziabc*dot)/(rrab2rbc22)
1538 -(4.0*zbc*dot*yiabc)/(rrab2rbc22) -(4.0*ybc*zab*dot2)/(rab2rbc2*rab2rbc2)
1539 -(4.0*yab*zbc*dot2)/(rab2rbc2*rab2rbc2) - (2.0*yiabc*ziabc)/rab2rbc2
1540 -(4.0*zab*dot*yiabc)/(rrab22rbc2) - (4.0*yab*dot*ziabc)/(rrab22rbc2)
1541 -(8.0*yab*zab*dot2)/(rrab22rbc2*rab2);
1542 term1 = ( (ybd*terma)/(termc*rbd2) + xabzbc/termc
1543 -(term5*terma)/termss2 + (ybc*terma)/(termcrbc2) + (yab*terma)/(termcrab2))
1544 *( (zbd*terma)/(termc*rbd2) + (yab*xbc-xab*ybc+xbd*(yic-yia)+ybd*(xia-xic))/termc
1545 +(zbc*terma)/(termcrbc2) + (zab*terma)/(termcrab2) - (term6*terma)/termss2);
1546 term2 = (3.0*ybd*zbd*terma)/(termcrbd22)
1547 +(ybd*(yab*xbc-xab*ybc+xbd*(yic-yia)+ybd*(xia-xic)))/(termc*rbd2)
1548 +(zbd*xabzbc)/(termc*rbd2)
1549 +(ybd*zbc*terma)/(termc*rbd2*rbc2)
1550 +(ybd*zab*terma)/(termc*rbd2*rab2)
1551 -(ybd*term6*terma)/(2.0*termss*rbd2)
1552 -(zbd*term5*terma)/(2.0*termss*rbd2)
1553 +(ybc*zbd*terma)/(termcrbc2*rbd2)
1554 +(yab*zbd*terma)/(termcrab2*rbd2)
1555 -(term5*(yab*xbc-xab*ybc+xbd*(yic-yia)+ybd*(xia-xic)))/termss2
1556 +(ybc*(yab*xbc-xab*ybc+xbd*(yic-yia)+ybd*(xia-xic)))/(termcrbc2)
1557 +(yab*(yab*xbc-xab*ybc+xbd*(yic-yia)+ybd*(xia-xic)))/(termcrab2)
1558 +(zbc*xabzbc)/(termcrbc2)
1559 +(zab*xabzbc)/(termcrab2)
1560 -(term6*xabzbc)/termss2
1561 -(zbc*term5*terma)/(2.0*termss*rbc2)
1562 -(zab*term5*terma)/(2.0*termss*rab2)
1563 +(3.0*ybc*zbc*terma)/(termcrbc2*rbc2)
1564 +(ybc*zab*terma)/(termcrbc2*rab2)
1565 +(yab*zbc*terma)/(termcrbc2*rab2)
1566 +(3.0*yab*zab*terma)/(termcrab2*rab2)
1567 -(term3*terma)/termss2
1568 +(3.0*term5*term6*terma)/(terms4)
1569 -(ybc*term6*terma)/(2.0*termss*rbc2)
1570 -(yab*term6*terma)/(2.0*termss*rab2);
1571 term4 = (-(2.0*zbd*terma2)/(termc2) - (2.0*(yab*xbc-xab*ybc+xbd*(yic-yia)+ybd*(xia-xic))*terma)/(termc2)
1572 -(2.0*zbc*terma2)/(termc2*rbc2) - (2.0*zab*terma2)/(termc2*rab2)
1573 +(term6*terma2)/(termc*termss))
1574 *( (ybd*terma)/(termc*rbd2) + xabzbc/termc
1575 -(term5*terma)/termss2 + (ybc*terma)/(termcrbc2) + (yab*terma)/(termcrab2));
1576 dedyibzib = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
1577
1578 term5 = -(2.0*ybc*dot2)/(rrab2rbc22) - (2.0*yiabc*dot)/rab2rbc2 - (2.0*yab*dot2)/(rrab22rbc2);
1579 term3 = (4.0*yab*zbc*dot2)/(rab2rbc2*rab2rbc2) - (4.0*yab*zab*dot)/(rrab2rbc22) - (2.0*yiabc*zab)/rab2rbc2
1580 +(4.0*zbc*yiabc*dot)/(rrab2rbc22) - (4.0*zab*ybc*dot)/(rrab2rbc22)
1581 +(8.0*zbc*ybc*dot2)/(rrab2rbc22*rbc2);
1582 term1 = ( (xbd*yab-ybd*xab)/termc - (term1zca)/termss2 - (zbc*terma)/(termcrbc2))
1583 *( (ybd*terma)/(termc*rbd2) + xabzbc/termc
1584 -(term5*terma)/termss2 + (ybc*terma)/(termcrbc2) + (yab*terma)/(termcrab2));
1585 term2 = (ybd*(yabxbd))/(termc*rbd2)
1586 -(ybd*term1zca)/(2.0*termss*rbd2)
1587 -(ybd*zbc*terma)/(termcrbc2*rbd2)
1588 -(term5*(yabxbd))/termss2
1589 +(ybc*(yabxbd))/(termcrbc2)
1590 +(yab*(yabxbd))/(termcrab2)
1591 +(xab-xbd)/termc
1592 -(term1zc*xabzbc)/termss2
1593 -(zbc*xabzbc)/(termcrbc2)
1594 +(3.0*term5*term1zca)/(terms4)
1595 -(term3*terma)/termss2
1596 -(ybc*term1zca)/(2.0*termss*rbc2)
1597 -(yab*term1zca)/(2.0*termss*rab2)
1598 +(zbc*term5*terma)/(2.0*termss*rbc2)
1599 -(3.0*ybc*zbc*terma)/(termcrbc2*rbc2)
1600 -(zbc*yab*terma)/(termcrab2*rbc2);
1601 term4 = (-(2.0*(yabxbd)*terma)/(termc2) + (2.0*zbc*terma2)/(termc2*rbc2)
1602 +(term1zca*terma)/(termc*termss))
1603 *( (ybd*terma)/(termc*rbd2) + xabzbc/termc
1604 -(term5*terma)/termss2 + (ybc*terma)/(termcrbc2) + (yab*terma)/(termcrab2));
1605 dedyibzic = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
1606
1607 term5 = -(2.0*ybc*dot2)/(rrab2rbc22) - (2.0*yiabc*dot)/rab2rbc2 - (2.0*yab*dot2)/(rrab22rbc2);
1608 term1 = (-(zbd*terma)/(termc*rbd2) + (xabybc)/termc)*((ybd*terma)/(termc*rbd2)
1609 +xabzbc/termc - (term5*terma)/termss2
1610 +(ybc*terma)/(termcrbc2) + (yab*terma)/(termcrab2));
1611 term2 = -(3.0*ybd*zbd*terma)/(termcrbd22)
1612 +(ybd*(xabybc))/(termc*rbd2)
1613 -(zbd*xabzbc)/(termc*rbd2)
1614 +(term5*zbd*terma)/(2.0*termss*rbd2)
1615 -(ybc*zbd*terma)/(termcrbc2*rbd2)
1616 -(yab*zbd*terma)/(termcrab2*rbd2)
1617 -(term5*(xabybc))/termss2
1618 +(ybc*(xabybc))/(termcrbc2)
1619 +(yab*(xabybc))/(termcrab2)
1620 +(xbc-xab)/termc;
1621 term4 = ( (2.0*zbd*terma2)/(termc2*rbd2) - (2.0*(xabybc)*terma)/(termc2))
1622 *( (ybd*terma)/(termc*rbd2) + xabzbc/termc
1623 -(term5*terma)/termss2 + (ybc*terma)/(termcrbc2) + (yab*terma)/(termcrab2));
1624 dedyibzid = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
1625
1626 term3 = (8.0*yab*ybc*dot)/(rrab2rbc22)- (2.0*yab2)/rab2rbc2 - (8.0*ybc2*dot2)/(rbc2*rrab2rbc22)
1627 + (2.0*dot2)/(rrab2rbc22);
1628 term1 = term1aa(ybc, xabzbd, terma, term1yc, termc, termss2, termcrbc2);
1629 term2 = -(term1yc*(xabzbd))/(termss)
1630 -(2.0*ybc*(xabzbd))/(termcrbc2)
1631 +(3.0*terma*term1yc*term1yc)/(terms4)
1632 -(terma*term3)/termss2
1633 +(ybc*term1yc*terma)/(termss*rbc2)
1634 +(3.0*ybc2*terma)/(rbc2*rbc2*termc) - terma/(rbc2*termc);
1635 term4 = (-(2.0*terma*(xabzbd))/(termc2)
1636 +(term1yc*terma2)/(termc*termss)
1637 +(2.0*ybc*terma2)/(rbc2*termc2) )
1638 *( (xabzbd)/termc - (term1yc*terma)/termss2
1639 -(ybc*terma)/(rbc2*termc));
1640 dedyicyic = ddtdenom*term1*term1 + ddt1denom*term2 - ddt2denom*term4;
1641
1642 term1 = (-(ybd*terma)/(termc*rbd2) + (xbczab)/termc)*( (xabzbd)/termc
1643 -(term1yc*terma)/termss2 - (ybc*terma)/(termcrbc2));
1644 term2 = -(ybd*(xabzbd))/(termc*rbd2)
1645 +(ybd*term1yc*terma)/(2.0*termss*rbd2)
1646 +(ybc*ybd*terma)/(rbc2*rbd2*termc)
1647 -(term1yc*(xbczab))/termss2
1648 -(ybc*(xbczab))/(rbc2*termc);
1649 term4 = ( (2.0*ybd*terma2)/(termc2*rbd2) - (2.0*(xbczab)*terma)/(termc2))
1650 *( (xabzbd)/termc - (term1yc*terma)/termss2 - (ybc*terma)/(termcrab2));
1651 dedyicyid = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
1652
1653 term5 = (4.0*ybc*zbc*dot)/(rrab2rbc22) + (4.0*yab*zab*dot)/(rrab22rbc2) - (4.0*ybc*zab*dot2)/(rab2rbc2*rab2rbc2)
1654 - (2.0*zbc*yab)/rab2rbc2;
1655 term1 = ( (xabzbd)/termc - (term1yc*terma)/termss2 - (ybc*terma)/(termcrbc2))
1656 *( (xbcybd)/termc - (zab*terma)/(termcrbc2) - (term1za*terma)/termss2);
1657 term2 = -(term1yc*(ybd*xbc-xbd*ybc))/termss2
1658 -(ybc*(ybd*xbc-xbd*ybc))/(rbc2*termc)
1659 - xbd/(termc)
1660 -(zab*(xabzbd))/(termcrab2)
1661 -(term1za*(xabzbd))/termss2
1662 +(zab*term1yc*terma)/(2.0*termss*rab2)
1663 +(ybc*zab*terma)/(termcrab2*rab2)
1664 -(term5*terma)/termss2
1665 +(ybc*zab*terma)/(termcrab2*rbc2)
1666 +(3.0*term1yc*term1za*terma)/(terms4)
1667 +(ybc*term1za*terma)/(2.0*termss*rab2);
1668 term4 = (-(2.0*(ybd*xbc-xbd*ybc)*terma)/(termc2) + (2.0*zab*terma2)/(termc2*rab2)
1669 +(term1za*terma2)/(termc*termss))
1670 *( (xabzbd)/termc - (term1yc*terma)/termss2 - (ybc*terma)/(rbc2*termc));
1671 dedyiczia = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
1672
1673 term5 = -(2.0*zbc*dot2)/(rrab2rbc22) - (2.0*ziabc*dot)/rab2rbc2 - (2.0*zab*dot2)/(rrab22rbc2);
1674 term3 = (8.0*ybc*zbc*dot2)/(rrab2rbc22*rbc2) + (4.0*ybc*ziabc*dot)/(rrab2rbc22)
1675 -(4.0*yab*zbc*dot)/(rrab2rbc22) + (4.0*zab*ybc*dot2)/(rab2rbc2*rab2rbc2)
1676 -(4.0*yab*zab*dot)/(rrab2rbc22) - (2.0*ziabc*yab)/rab2rbc2;
1677 term1 = ( (xabzbd)/termc - (term1yc*terma)/termss2 - (ybc*terma)/(termcrbc2))
1678 *( (zbd*terma)/(termc*rbd2) + (xbc*yab-xab*ybc+xbd*(yic-yia)+ybd*(xia-xic))/termc
1679 +(zbc*terma)/(termcrbc2) + (zab*terma)/(termcrab2) - (term5*terma)/termss2);
1680 term2 = (zbd*(xabzbd))/(termc*rbd2)
1681 -(term1yc*zbd*terma)/(2.0*termss*rbd2)
1682 -(ybc*zbd*terma)/(termcrbc2*rbd2)
1683 -(term1yc*(xbc*yab-xab*ybc+xbd*(yic-yia)+ybd*(xia-xic)))/termss2
1684 -(ybc*(xbc*yab-xab*ybc+xbd*(yic-yia)+ybd*(xia-xic)))/(termcrab2)
1685 +(xbd-xab)/termc
1686 +(zbc*(xabzbd))/(termcrbc2)
1687 +(zab*(xabzbd))/(termcrab2)
1688 -(term5*(xabzbd))/termss2
1689 -(zbc*term1yc*terma)/(2.0*termss*rbc2)
1690 -(zab*term1yc*terma)/(2.0*termss*rab2)
1691 -(term3*terma)/termss2
1692 -(3.0*ybc*zbc*terma)/(termcrbc2*rbc2)
1693 -(ybc*zab*terma)/(termcrab2*rbc2)
1694 +(3.0*term1yc*term5*terma)/(terms4)
1695 +(ybc*term5*terma)/(2.0*termss*rab2);
1696 term4 = (-(2.0*zbd*terma2)/(termc2*rbd2) - (2.0*(xbc*yab-xab*ybc+xbd*(yic-yia)+ybd*(xia-xic))*terma)/(termc2)
1697 -(2.0*zbc*terma2)/(termc2*rbc2) - (2.0*zab*terma2)/(termc2*rab2)
1698 +(term5*terma2)/(termc*termss))
1699 *( (xabzbd)/termc - (term1yc*terma)/termss2 - (ybc*terma)/(termcrbc2));
1700 dedyiczib = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
1701
1702 term5 = (4.0*ybc*zab*dot)/(rrab2rbc22) + (4.0*yab*zbc*dot)/(rrab2rbc22) - (8.0*ybc*zbc*dot2)/(rrab2rbc22*rbc2)
1703 - (2.0*zab*yab)/rab2rbc2;
1704 term1 = ( (xabzbd)/termc - (term1yc*terma)/termss2 - (ybc*terma)/(termcrbc2))
1705 *( (yabxbd)/termc - (term1zca)/termss2 - (zbc*terma)/(termcrbc2));
1706 term2 = -(term1yc*(yabxbd))/termss2
1707 -(ybc*(yabxbd))/(rbc2*termc)
1708 -(term1zc*(xabzbd))/termss2
1709 -(zbc*(xabzbd))/(rbc2*termc)
1710 +(3.0*term1zc*term1yc*terma)/(terms4)
1711 -(term5*terma)/termss2
1712 +(ybc*term1zca)/(2.0*termss*rbc2)
1713 +(zbc*term1yc*terma)/(2.0*termss*rbc2)
1714 +(3.0*ybc*zbc*terma)/(rbc2*rbc2*termc);
1715 term4 = (-(2.0*(yabxbd)*terma)/(termc2) + (term1zca*terma)/(termc*termss)
1716 +(2.0*zbc*terma2)/(rbc2*termc2))
1717 *( (xabzbd)/termc - (term1yc*terma)/termss2 - (ybc*terma)/(rbc2*termc));
1718 dedyiczic = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
1719
1720 term1 = ( -(zbd*terma)/(termc*rbd2) + (xab*ybc-xbc*yab)/termc)*( (xabzbd)/termc
1721 -(term1yc*terma)/termss2 - (ybc*terma)/(termcrbc2));
1722 term2 = -(zbd*(xabzbd))/(termc*rbd2)
1723 +(zbd*term1yc*terma)/(2.0*termss*rbd2)
1724 +(ybc*zbd*terma)/(rbc2*rbd2*termc)
1725 -(term1yc*(xabybc))/termss2
1726 -(ybc*(xabybc))/(rbc2*termc) + xab/termc;
1727 term4 = ( (2.0*zbd*terma2)/(termc2*rbd2) - (2.0*(xabybc)*terma)/(termc2))
1728 *( (xabzbd)/termc - (term1yc*terma)/termss2 - (ybc*terma)/(rbc2*termc));
1729 dedyiczid = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
1730
1731 term1 = -(ybd*terma)/(termc*rbd2) + (xbczab)/termc;
1732 term2 = (3.0*ybd2*terma)/(termcrbd22) - (2.0*ybd*(xbczab))/(termc*rbd2)
1733 -(terma)/(termc*rbd2);
1734 term4 = ( (2.0*ybd*terma2)/(termc2*rbd2) - (2.0*(xbczab)*terma)/(termc2))
1735 *(-(ybd*terma)/(termc*rbd2) + (xbczab)/termc);
1736 dedyidyid = ddtdenom*term1*term1 + ddt1denom*term2 - ddt2denom*term4;
1737
1738 term1 = (-(ybd*terma)/(termc*rbd2) + (xbczab)/termc)*((xbcybd)/termc
1739 -(zab*terma)/(termcrab2) - (term1za*terma)/termss2);
1740 term2 = -(ybd*(xbcybd))/(termc*rbd2) + (ybd*zab*terma)/(rab2*rbd2*termc)
1741 +(ybd*term1za*terma)/(2.0*termss*rbd2) + xbc/termc
1742 -(zab*(xbczab))/(termcrab2)
1743 -((xbczab)*term1za)/termss2;
1744 term4 = (-(2.0*(xbcybd)*terma)/(termc2) + (2.0*zab*terma2)/(termc2*rab2)
1745 +(term1za*terma2)/(termc*termss))
1746 *(-(ybd*terma)/(termc*rbd2) + (xbczab)/termc ) ;
1747 dedyidzia = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
1748
1749 term5 = -(2.0*zbc*dot2)/(rrab2rbc22) - (2.0*ziabc*dot)/rab2rbc2 - (2.0*zab*dot2)/(rrab22rbc2);
1750 term1 = ( -(ybd*terma)/(termc*rbd2) + (xbczab)/termc)*( (zbd*terma)/(termc*rbd2)
1751 +(xbc*yab-xab*ybc+xbd*(yic-yia)+ybd*(xia-xic))/termc + (zbc*terma)/(termcrbc2) + (zab*terma)/(termcrab2)
1752 -(term5*terma)/termss2 );
1753 term2 = -(3.0*ybd*zbd*terma)/(termcrbd22)
1754 -(ybd*(xbc*yab-xab*ybc+xbd*(yic-yia)+ybd*(xia-xic)))/(termc*rbd2)
1755 +(zbd*(xbczab))/(termc*rbd2)
1756 -(ybd*zbc*terma)/(termcrbc2*rbd2)
1757 -(ybd*zab*terma)/(termcrab2*rbd2)
1758 +(ybd*term5*terma)/(2.0*termss*rbd2)
1759 +(zbc*(xbczab))/(termcrbc2)
1760 +(zab*(xbczab))/(termcrab2)
1761 +(xab-xbc)/termc
1762 -(term5*(xbczab))/termss2;
1763 term4 = (-(2.0*zbd*terma2)/(termc2*rbd2)
1764 -(2.0*terma*(xbc*yab-xab*ybc+xbd*(yic-yia)+ybd*(xia-xic)))/(termc2)
1765 -(2.0*zbc*terma2)/(termc2*rbc2) - (2.0*zab*terma2)/(termc2*rab2)
1766 +(term5*terma2)/(termc*termss*sine))
1767 *(-(ybd*terma)/(termc*rbd2) + (xbczab)/termc );
1768 dedyidzib = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
1769
1770 term1 = ( -(ybd*terma)/(termc*rbd2) + (xbczab)/termc)*((yabxbd)/termc
1771 -(term1zca)/termss2 - (zbc*terma)/(termcrbc2) );
1772 term2 = -(ybd*(yabxbd))/(termc*rbd2)
1773 +(ybd*term1zca)/(2.0*termss*rbd2)
1774 +(ybd*zbc*terma)/(rbc2*rbd2*termc)
1775 -((xbczab)*term1zc)/termss2
1776 -(zbc*(xbczab))/(termcrbc2)
1777 -xab/termc ;
1778 term4 = (-(2.0*(yabxbd)*terma)/(termc2) + (term1zca*terma)/(termc*termss)
1779 +(2.0*zbc*terma2)/(termc2*rbc2))
1780 *(-(ybd*terma)/(termc*rbd2) + (xbczab)/termc );
1781 dedyidzic = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
1782
1783 term1 = ( -(zbd*terma)/(termc*rbd2) + (xabybc)/termc)*(-(ybd*terma)/(termc*rbd2)
1784 +(xbczab)/termc);
1785 term2 = (3.0*ybd*zbd*terma)/(termcrbd22) - (ybd*(xabybc))/(termc*rbd2)
1786 -(zbd*(xbczab))/(termc*rbd2);
1787 term4 = ((2.0*zbd*terma2)/(termc2*rbd2) - (2.0*(xabybc)*terma)/(termc2))
1788 *(-(ybd*terma)/(termc*rbd2) + (xbczab)/termc );
1789 dedyidzid = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
1790
1791 term3 = (8.0*zab*zbc*dot)/(rrab22rbc2)- (2.0*zbc2)/rab2rbc2 - (8.0*zab2*dot2)/(rab2*rrab22rbc2)
1792 + (2.0*dot2)/(rrab22rbc2);
1793 term1 = term1aa(zab, xbcybd, terma, term1za, termc, termss2, termcrab2);
1794 term2 = -(2.0*zab*(xbcybd))/(termcrab2)
1795 -(term1za*(xbcybd))/(termss)
1796 -(terma)/(termcrab2)
1797 +(3.0*zab2*terma)/(rab2*termcrab2)
1798 +(zab*term1za*terma)/(termss*rab2)
1799 +(3.0*terma*term1za*term1za)/(terms4)
1800 -(term3*terma)/termss2;
1801 term4 = ( -(2.0*terma*(xbcybd))/(termc2)
1802 +(term1za*terma2)/(termc*termss)
1803 +(2.0*zab*terma2)/(termc2*rab2) )
1804 *( (xbcybd)/termc - (term1za*terma)/termss2
1805 -(zab*terma)/(termcrab2));
1806 dedziazia = ddtdenom*term1*term1 + ddt1denom*term2 - ddt2denom*term4;
1807
1808 term5 = -(2.0*zbc*dot2)/(rrab2rbc22) - (2.0*ziabc*dot)/rab2rbc2 - (2.0*zab*dot2)/(rrab22rbc2);
1809 term3 = (4.0*zab*zbc*dot2)/(rab2rbc2*rab2rbc2) - (4.0*zbc2*dot)/(rrab2rbc22) - (2.0*ziabc*zbc)/rab2rbc2
1810 +(4.0*zab*ziabc*dot)/(rrab22rbc2) - (4.0*zab*zbc*dot)/(rrab22rbc2)
1811 +(8.0*zab2*dot2)/(rrab22rbc2*rab2) + (2.0*dot)/rab2rbc2 - (2.0*dot2)/(rrab22rbc2);
1812 term1 = ( (zbd*terma)/(termc*rbd2) + (xbc*yab-xab*ybc+xbd*(yic-yia)+ybd*(xia-xic))/termc
1813 +(zbc*terma)/(termcrbc2) + (zab*terma)/(termcrab2) - (term5*terma)/termss2)
1814 *( (xbcybd)/termc - (zab*terma)/(termcrab2) - (term1za*terma)/termss2);
1815 term2 = (zbd*(xbcybd))/(termc*rbd2)
1816 -(zab*zbd*terma)/(rab2*rbd2*termc)
1817 -(zbd*term1za*terma)/(2.0*termss*rbd2)
1818 +(zbc*(xbcybd))/(termcrbc2)
1819 -(zab*(xbc*yab-xab*ybc+xbd*(yic-yia)+ybd*(xia-xic)))/(termcrab2)
1820 +(zab*(xbcybd))/(termcrab2)
1821 -(term5*(xbcybd))/termss2
1822 -(term1za*(xbc*yab-xab*ybc+xbd*(yic-yia)+ybd*(xia-xic)))/termss2
1823 -(zab*zbc*terma)/(termcrab2*rbc2)
1824 +(terma)/(termcrab2)
1825 -(3.0*zab2*terma)/(termcrab2*rab2)
1826 +(zab*term5*terma)/(2.0*termss*rab2)
1827 -(zbc*term1za*terma)/(2.0*termss*rbc2)
1828 -(zab*term1za*terma)/(2.0*termss*rab2)
1829 +(3.0*term5*term1za*terma)/(terms4)
1830 -(term3*terma)/termss2;
1831 term4 = (-(2.0*zbd*terma2)/(termc2*rbd2) - (2.0*(xbc*yab-xab*ybc+xbd*(yic-yia)+ybd*(xia-xic))*terma)/(termc2)
1832 +(term5*terma2)/(termc*termss) - (2.0*zbc*terma2)/(termc2*rbc2) - (2.0*zab*terma2)/(termc2*rab2))
1833 *( (xbcybd)/termc - (term1za*terma)/termss2
1834 -(zab*terma)/(termcrab2));
1835 dedziazib = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
1836
1837 term3 = (4.0*zbc2*dot)/(rab2rbc2*rbd2) - (4.0*zab*zbc*dot2)/(rab2rbc2*rab2rbc2) - (2.0*zab*zbc)/rab2rbc2
1838 - (2.0*dot)/rab2rbc2 + (4.0*zab2*dot)/(rrab22rbc2);
1839 term1 = ( (yabxbd)/termc - (term1zca)/termss2 - (zbc*terma)/(termcrbc2))
1840 *( (xbcybd)/termc - (zab*terma)/(termcrab2) - (term1za*terma)/termss2);
1841 term2 = -((xbcybd)*term1zc)/termss2
1842 -(zbc*(xbcybd))/(termcrbc2)
1843 -(zab*(yabxbd))/(termcrab2)
1844 -(term1za*(yabxbd))/termss2
1845 +(zab*term1zca)/(2.0*termss*rab2)
1846 -(term3*terma)/termss2
1847 +(zab*zbc*terma)/(termcrab2*rbc2)
1848 +(3.0*term1zc*term1za*terma)/(terms4)
1849 +(zbc*term1za*terma)/(2.0*termss*rbc2);
1850 term4 = (-(2.0*(yabxbd)*terma)/(termc2) + (term1zca*terma)/(termc*termss)
1851 +(2.0*zbc*terma2)/(termc2*rbc2))
1852 *( (xbcybd)/termc - (zab*terma)/(termcrab2) - (term1za*terma)/termss2);
1853 dedziazic = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
1854
1855 term1 = (-(zbd*terma)/(termc*rbd2) + (xabybc)/termc)*( (xbcybd)/termc
1856 -(zab*terma)/(termcrab2) - (term1za*terma)/termss2 );
1857 term2 = -(zbd*(xbcybd))/(termc*rbd2)
1858 +(zab*zbd*terma)/(termcrab2*rbd2)
1859 +(zbd*term1za*terma)/(2.0*termss*rbd2)
1860 -(zab*(xabybc))/(termcrab2)
1861 -((xabybc)*term1za)/termss2;
1862 term4 = ( (2.0*zbd*terma2)/(termc2*rbd2) - (2.0*(xabybc)*terma)/(termc2))
1863 *( (xbcybd)/termc - (zab*terma)/(termcrab2) - (term1za*terma)/termss2);
1864 dedziazid = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
1865
1866 term5 = -(2.0*zbc*dot2)/(rrab2rbc22) - (2.0*ziabc*dot)/rab2rbc2 - (2.0*zab*dot2)/(rrab22rbc2);
1867 term3 = -(8.0*zbc2*dot2)/(rrab2rbc22*rbc2)
1868 -(8.0*ziabc*zbc*dot)/(rrab2rbc22) + (2.0*dot2)/(rrab2rbc22)
1869 -(8.0*zab*zbc*dot2)/(rab2rbc2*rab2rbc2) - (8.0*zab*ziabc)/(rab2rbc2)
1870 -(4.0*dot)/rab2rbc2 - (8.0*zab2*dot2)/(rrab22rbc2) + (2.0*dot2)/(rrab22rbc2)
1871 -(2.0*ziabc*ziabc)/rab2rbc2;
1872 term1 = (zbd*terma)/(termc*rbd2) + yabxbc/termc
1873 +(zbc*terma)/(termcrbc2) + (zab*terma)/(termcrab2) - (term5*terma)/termss2;
1874 term2 = (3.0*zbd2*terma)/(termcrbd22)
1875 +(2.0*zbd*(yab*xbc-xab*ybc+xbd*(ybc-yab)+ybd*(xia-xic)))/(termc*rbd2)
1876 -terma/(termc*rbd2)
1877 +(2.0*zbc*zbd*terma)/(termc*rbd2*rbc2)
1878 +(2.0*zab*zbd*terma)/(termc*rbd2*rab2)
1879 -(term5*zbd*terma)/(termss*rbd2)
1880 +(2.0*zbc*(yab*xbc-xab*ybc+xbd*(ybc-yab)+ybd*(xia-xic)))/(termcrbc2)
1881 +(2.0*zab*(yab*xbc-xab*ybc+xbd*(ybc-yab)+ybd*(xia-xic)))/(termcrab2)
1882 -(term5*(yab*xbc-xab*ybc+xbd*(ybc-yab)+ybd*(xia-xic)))/(termss)
1883 +(3.0*zbc2*terma)/(termcrbc2*rbc2)
1884 -terma/(termcrbc2)
1885 +(2.0*zab*zbc*terma)/(termcrab2*rbc2)
1886 -terma/(termcrab2)
1887 +(3.0*zab2*terma)/(termcrab2*rab2)
1888 -(term5*zbc*terma)/(termcrbc2*sine)
1889 -(zab*term5*terma)/(termss*rab2)
1890 +(3.0*term5*term5*terma)/(terms4)
1891 -(term3*terma)/termss2;
1892 term4 = (-(2.0*zbd*terma2)/(termc2*rbd2) - (2.0*(yab*xbc-xab*ybc+xbd*(ybc-yab)+ybd*(xia-xic))*terma)/(termc2)
1893 -(2.0*zbc*terma2)/(termc2*rbc2) - (2.0*zab*terma2)/(termc2*rab2)
1894 +(term5*terma2)/(termc*termss))
1895 *( (zbd*terma)/(termc*rbd2) + (yab*xbc-xab*ybc+xbd*(ybc-yab)+ybd*(xia-xic))/termc
1896 +(zbc*terma)/(termcrbc2) + (zab*terma)/(termcrab2) - (term5*terma));
1897 dedzibzib = ddtdenom*term1*term1 + ddt1denom*term2 - ddt2denom*term4;
1898
1899 term3 = (8.0*zbc2*dot2)/(rrab2rbc22*rbc2) - (4.0*zab*zbc*dot)/(rrab2rbc22)
1900 +(4.0*ziabc*zbc*dot)/(rrab2rbc22) - (2.0*dot2)/(rrab2rbc22)
1901 +(4.0*zab*zbc*dot2)/(rab2rbc2*rab2rbc2) - (2.0*zab*ziabc)/(rab2rbc2)
1902 +(2.0*dot)/rab2rbc2 - (4.0*zab2*dot)/(rrab22rbc2);
1903 term5 = -(2.0*zbc*dot2)/(rrab2rbc22) - (2.0*ziabc*dot)/rab2rbc2 - (2.0*zab*dot2)/(rrab22rbc2);
1904 term1 = ( (yabxbd)/termc - (term1zca)/termss2 - (zbc*terma)/(termcrbc2))
1905 *( (zbd*terma)/(termc*rbd2) + (yab*xbc-xab*ybc+xbd*(yic-yia)+ybd*(xia-xic))/termc
1906 + (zbc*terma)/(termcrbc2) +(zab*terma)/(termcrab2) - (term5*terma)/termss2 );
1907 term2 = (zbd*(yabxbd))/(termc*rbd2)
1908 -(zbd*term1zca)/(2.0*termss*rbd2)
1909 -(zbc*zbd*terma)/(termcrbc2*rbd2)
1910 -(term1zc*(yab*xbc-xab*ybc+xbd*(yic-yia)+ybd*(xia-xic)))/termss2
1911 +(zbc*(yabxbd))/(termcrbc2)
1912 -(zbc*(yab*xbc-xab*ybc+xbd*(yic-yia)+ybd*(xia-xic)))/(termcrbc2)
1913 +(zab*(yabxbd))/(termcrab2)
1914 -(term5*(yabxbd))/termss2
1915 -(zbc*term1zca)/(2.0*termss*rbc2)
1916 -(zab*term1zca)/(2.0*termss*rab2)
1917 -(term3*terma)/termss2
1918 -(3.0*zbc2*terma)/(termcrbc2*rbc2)
1919 +terma/(termcrbc2)
1920 -(zab*zbc*terma)/(termcrab2*rbc2)
1921 +(3.0*term1zc*term5*terma)/(terms4)
1922 +(zbc*term5*terma)/(2.0*termss*rbc2);
1923 term4 = (-(2.0*(yabxbd)*terma)/(termc2) + (term1zca*terma)/(termc*termss)
1924 +(2.0*zbc*terma2)/(termc2*rbc2))
1925 *( (zbd*terma)/(termc*rbd2) + (yab*xbc-xab*ybc+xbd*(yic-yia)+ybd*(xia-xic))/termc
1926 +(zbc*terma)/(termcrbc2) + (zab*terma)/(termcrab2) - (term5*terma)/termss2);
1927 dedzibzic = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
1928
1929 term5 = -(2.0*zbc*dot2)/(rrab2rbc22) - (2.0*ziabc*dot)/rab2rbc2 - (2.0*zab*dot2)/(rrab22rbc2);
1930 term1 = ( -(zbd*terma)/(termc*rbd2) + (xabybc)/termc)*( (zbd*terma)/(termc*rbd2)
1931 +(yab*xbc-xab*ybc+xbd*(yic-yia)+ybd*(xia-xic))/termc + (zbc*terma)/(termcrbc2)
1932 +(zab*terma)/(termcrab2) - (term5*terma)/termss2 );
1933 term2 = -(3.0*zbd2*terma)/(termcrbd22)
1934 +(zbd*(xabybc))/(termc*rbd2)
1935 -(zbd*(yab*xbc-xab*ybc+xbd*(yic-yia)+ybd*(xia-xic)))/(termc*rbd2)
1936 +terma/(termc*rbd2)
1937 -(zbc*zbd*terma)/(termcrbc2*rbd2)
1938 -(zab*zbd*terma)/(termcrab2*rbd2)
1939 +(term5*zbd*terma)/(2.0*termss*rbd2)
1940 +(zbc*(xabybc))/(termcrbc2)
1941 +(zab*(xabybc))/(termcrab2)
1942 -(term5*(xabybc))/termss2;
1943 term4 = ((2.0*zbd*terma2)/(termc2*rbd2) - (2.0*(xabybc)*terma)/(termc2))
1944 *((zbd*terma)/(termc*rbd2) + (yab*xbc-xab*ybc+xbd*(yic-yia)+ybd*(xia-xic))/termc
1945 +(zbc*terma)/(termcrbc2) +(zab*terma)/(termcrab2) - (term5*terma)/termss2);
1946 dedzibzid = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
1947
1948 term1 = term1aa(zbc, yabxbd, terma, term1zc, termc, termss2, termcrbc2);
1949 term3 = (8.0*zab*zbc*dot)/(rrab2rbc22)- (2.0*zab2)/rab2rbc2 - (8.0*zbc2*dot2)/(rbc2*rrab2rbc22)
1950 + (2.0*dot2)/(rrab2rbc22);
1951 term2 = - (term1zc*(yabxbd))/(termss)
1952 - (2.0*zbc*(yabxbd))/(termcrbc2)
1953 + (3.0*terma*term1zc*term1zc)/(terms4)
1954 - (terma*term3)/termss2
1955 + (zbc*term1zca)/(termss*rbc2)
1956 + (3.0*zbc2*terma)/(rbc2*rbc2*termc)
1957 - terma/(rbc2*termc);
1958 term4 = ( - (2.0*terma*(yabxbd))/(termc2)
1959 + (term1zca*terma)/(termc*termss)
1960 + (2.0*zbc*terma2)/(rbc2*termc2) )
1961 *( (yabxbd)/termc - (term1zca)/termss2
1962 - (zbc*terma)/(rbc2*termc));
1963 dedziczic = ddtdenom*term1*term1 + ddt1denom*term2 - ddt2denom*term4;
1964
1965 term1 = (-(zbd*terma)/(termc*rbd2) + (xabybc)/termc)*( (yabxbd)/termc
1966 -(term1zca)/termss2 - (zbc*terma)/(termcrbc2));
1967 term2 = -(zbd*(yabxbd))/(rbd2*termc) + (term1zc*zbd*terma)/(2.0*termss*rbd2)
1968 +(zbc*zbd*terma)/(rbc2*rbd2*termc) - (term1zc*(xabybc))/termss2
1969 -(zbc*(xabybc))/(termcrbc2);
1970 term4 = ( (2.0*zbd*terma2)/(termc2*rbd2) - (2.0*(xabybc)*terma)/(termc2))
1971 *( (yabxbd)/termc - (term1zca)/termss2 - (zbc*terma)/(rbc2*termc));
1972 dedziczid = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
1973
1974 term1 = -(zbd*terma)/(termc*rbd2) + (xabybc)/termc;
1975 term2 = (3.0*zbd2*terma)/(termcrbd22) - (2.0*(xabybc)*zbd)/(termc*rbd2)
1976 -(terma)/(termc*rbd2);
1977 term4 = ((2.0*zbd*terma2)/(termc2*rbd2) - (2.0*(xabybc)*terma)/(termc2))
1978 *( -(zbd*terma)/(termc*rbd2) + (xabybc)/termc );
1979 dedzidzid = ddtdenom*term1*term1 + ddt1denom*term2 - ddt2denom*term4;
1980
1981 if (iatom == ia)
1982 {
1983 hess.hessx[ia][0] += dedxiaxia ;
1984 hess.hessx[ia][1] += dedxiayia ;
1985 hess.hessx[ia][2] += dedxiazia ;
1986
1987 hess.hessy[ia][0] += dedxiayia ;
1988 hess.hessy[ia][1] += dedyiayia ;
1989 hess.hessy[ia][2] += dedyiazia ;
1990
1991 hess.hessz[ia][0] += dedxiazia ;
1992 hess.hessz[ia][1] += dedyiazia ;
1993 hess.hessz[ia][2] += dedziazia ;
1994
1995 hess.hessx[ib][0] += dedxiaxib ;
1996 hess.hessx[ib][1] += dedxiayib ;
1997 hess.hessx[ib][2] += dedxiazib ;
1998
1999 hess.hessy[ib][0] += dedxibyia ;
2000 hess.hessy[ib][1] += dedyiayib ;
2001 hess.hessy[ib][2] += dedyiazib ;
2002
2003 hess.hessz[ib][0] += dedxibzia ;
2004 hess.hessz[ib][1] += dedyibzia ;
2005 hess.hessz[ib][2] += dedziazib ;
2006
2007 hess.hessx[ic][0] += dedxiaxic ;
2008 hess.hessy[ic][0] += dedxicyia ;
2009 hess.hessz[ic][0] += dedxiczia ;
2010
2011 hess.hessx[ic][1] += dedxiayic ;
2012 hess.hessy[ic][1] += dedyiayic ;
2013 hess.hessz[ic][1] += dedyiczia ;
2014
2015 hess.hessx[ic][2] += dedxiazic ;
2016 hess.hessy[ic][2] += dedyiazic ;
2017 hess.hessz[ic][2] += dedziazic ;
2018
2019 hess.hessx[id][0] += dedxiaxid ;
2020 hess.hessy[id][0] += dedxidyia ;
2021 hess.hessz[id][0] += dedxidzia ;
2022 hess.hessx[id][1] += dedxiayid ;
2023 hess.hessy[id][1] += dedyiayid ;
2024 hess.hessz[id][1] += dedyidzia ;
2025 hess.hessx[id][2] += dedxiazid ;
2026 hess.hessy[id][2] += dedyiazid ;
2027 hess.hessz[id][2] += dedziazid ;
2028 }else if (iatom == ib)
2029 {
2030 hess.hessx[ib][0] += dedxibxib ;
2031 hess.hessy[ib][0] += dedxibyib ;
2032 hess.hessz[ib][0] += dedxibzib ;
2033 hess.hessx[ib][1] += dedxibyib ;
2034 hess.hessy[ib][1] += dedyibyib ;
2035 hess.hessz[ib][1] += dedyibzib ;
2036 hess.hessx[ib][2] += dedxibzib ;
2037 hess.hessy[ib][2] += dedyibzib ;
2038 hess.hessz[ib][2] += dedzibzib ;
2039
2040 hess.hessx[ia][0] += dedxiaxib ;
2041 hess.hessy[ia][0] += dedxiayib ;
2042 hess.hessz[ia][0] += dedxiazib ;
2043 hess.hessx[ia][1] += dedxibyia ;
2044 hess.hessy[ia][1] += dedyiayib ;
2045 hess.hessz[ia][1] += dedyiazib ;
2046 hess.hessx[ia][2] += dedxibzia ;
2047 hess.hessy[ia][2] += dedyibzia ;
2048 hess.hessz[ia][2] += dedziazib ;
2049
2050 hess.hessx[ic][0] += dedxibxic ;
2051 hess.hessy[ic][0] += dedxicyib ;
2052 hess.hessz[ic][0] += dedxiczib ;
2053
2054 hess.hessx[ic][1] += dedxibyic ;
2055 hess.hessy[ic][1] += dedyibyic ;
2056 hess.hessz[ic][1] += dedyiczib ;
2057
2058 hess.hessx[ic][2] += dedxibzic ;
2059 hess.hessy[ic][2] += dedyibzic ;
2060 hess.hessz[ic][2] += dedzibzic ;
2061
2062 hess.hessx[id][0] += dedxibxid ;
2063 hess.hessy[id][0] += dedxidyib ;
2064 hess.hessz[id][0] += dedxidzib ;
2065
2066 hess.hessx[id][1] += dedxibyid ;
2067 hess.hessy[id][1] += dedyibyid ;
2068 hess.hessz[id][1] += dedyidzib ;
2069
2070 hess.hessx[id][2] += dedxibzid ;
2071 hess.hessy[id][2] += dedyibzid ;
2072 hess.hessz[id][2] += dedzibzid ;
2073 }else if (iatom == ic)
2074 {
2075 hess.hessx[ic][0] += dedxicxic ;
2076 hess.hessy[ic][0] += dedxicyic ;
2077 hess.hessz[ic][0] += dedxiczic ;
2078 hess.hessx[ic][1] += dedxicyic ;
2079 hess.hessy[ic][1] += dedyicyic ;
2080 hess.hessz[ic][1] += dedyiczic ;
2081 hess.hessx[ic][2] += dedxiczic ;
2082 hess.hessy[ic][2] += dedyiczic ;
2083 hess.hessz[ic][2] += dedziczic ;
2084 hess.hessx[ia][0] += dedxiaxic ;
2085 hess.hessy[ia][0] += dedxiayic ;
2086 hess.hessz[ia][0] += dedxiazic ;
2087 hess.hessx[ia][1] += dedxicyia ;
2088 hess.hessy[ia][1] += dedyiayic ;
2089 hess.hessz[ia][1] += dedyiazic ;
2090 hess.hessx[ia][2] += dedxiczia ;
2091 hess.hessy[ia][2] += dedyiczia ;
2092 hess.hessz[ia][2] += dedziazic ;
2093 hess.hessx[ib][0] += dedxibxic ;
2094 hess.hessy[ib][0] += dedxibyic ;
2095 hess.hessz[ib][0] += dedxibzic ;
2096 hess.hessx[ib][1] += dedxicyib ;
2097 hess.hessy[ib][1] += dedyibyic ;
2098 hess.hessz[ib][1] += dedyibzic ;
2099 hess.hessx[ib][2] += dedxiczib ;
2100 hess.hessy[ib][2] += dedyiczib ;
2101 hess.hessz[ib][2] += dedzibzic ;
2102 hess.hessx[id][0] += dedxicxid ;
2103 hess.hessy[id][0] += dedxidyic ;
2104 hess.hessz[id][0] += dedxidzic ;
2105 hess.hessx[id][1] += dedxicyid ;
2106 hess.hessy[id][1] += dedyicyid ;
2107 hess.hessz[id][1] += dedyidzic ;
2108 hess.hessx[id][2] += dedxiczid ;
2109 hess.hessy[id][2] += dedyiczid ;
2110 hess.hessz[id][2] += dedziczid ;
2111 }else if (iatom == id)
2112 {
2113 hess.hessx[id][0] += dedxidxid ;
2114 hess.hessy[id][0] += dedxidyid ;
2115 hess.hessz[id][0] += dedxidzid ;
2116
2117 hess.hessx[id][1] += dedxidyid ;
2118 hess.hessy[id][1] += dedyidyid ;
2119 hess.hessz[id][1] += dedyidzid ;
2120
2121 hess.hessx[id][2] += dedxidzid ;
2122 hess.hessy[id][2] += dedyidzid ;
2123 hess.hessz[id][2] += dedzidzid ;
2124
2125 hess.hessx[ia][0] += dedxiaxid ;
2126 hess.hessy[ia][0] += dedxiayid ;
2127 hess.hessz[ia][0] += dedxiazid ;
2128 hess.hessx[ia][1] += dedxidyia ;
2129 hess.hessy[ia][1] += dedyiayid ;
2130 hess.hessz[ia][1] += dedyiazid ;
2131 hess.hessx[ia][2] += dedxidzia ;
2132 hess.hessy[ia][2] += dedyidzia ;
2133 hess.hessz[ia][2] += dedziazid ;
2134
2135 hess.hessx[ib][0] += dedxibxid ;
2136 hess.hessy[ib][0] += dedxibyid ;
2137 hess.hessz[ib][0] += dedxibzid ;
2138 hess.hessx[ib][1] += dedxidyib ;
2139 hess.hessy[ib][1] += dedyibyid ;
2140 hess.hessz[ib][1] += dedyibzid ;
2141 hess.hessx[ib][2] += dedxidzib ;
2142 hess.hessy[ib][2] += dedyidzib ;
2143 hess.hessz[ib][2] += dedzibzid ;
2144
2145 hess.hessx[ic][0] += dedxicxid ;
2146 hess.hessy[ic][0] += dedxicyid ;
2147 hess.hessz[ic][0] += dedxiczid ;
2148 hess.hessx[ic][1] += dedxidyic ;
2149 hess.hessy[ic][1] += dedyicyid ;
2150 hess.hessz[ic][1] += dedyiczid ;
2151 hess.hessx[ic][2] += dedxidzic ;
2152 hess.hessy[ic][2] += dedyidzic ;
2153 hess.hessz[ic][2] += dedziczid ;
2154 }
2155
2156
2157 }
2158
2159 }
2160 }
2161 }
2162 }