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root/freemol/trunk/smi23d/src/mengine/eobpw.c
Revision: 3
Committed: Mon Jun 9 21:38:26 2008 UTC (11 years, 4 months ago) by tjod
File size: 138183 byte(s)
Log Message:
test

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_units {
12 double bndunit, cbnd, qbnd;
13 double angunit, cang, qang, pang, sang, aaunit;
14 double stbnunit, ureyunit, torsunit, storunit, v14scale;
15 double aterm, bterm, cterm, dielec, chgscale;
16 } units;
17
18 EXTERN struct t_minim_values {
19 int iprint, ndc, nconst;
20 float dielc;
21 } minim_values;
22
23 void eopbend_wilson(void);
24 void eopbend_wilson1(void);
25 void eopbend_wilson2(int);
26 double term1aa (double,double,double,double,double, double, double);
27
28 void eopbend_wilson()
29 {
30 int i,ia,ib,ic,id;
31 double e,angle,dot,cosine;
32 double dt,dt2;
33 double xia,yia,zia;
34 double xib,yib,zib;
35 double xic,yic,zic;
36 double xid,yid,zid;
37 double xab,yab,zab,rab2,rab;
38 double xbc,ybc,zbc,rbc2,rbc;
39 double xbd,ybd,zbd,rbd2,rbd;
40 double sine;
41
42 energies.eopb = 0.0;
43
44 if (minim_values.iprint)
45 {
46 fprintf(pcmoutfile,"\nWilson Out of Plane Bending Terms\n");
47 fprintf(pcmoutfile," At1 At2 At3 At4 Angle Oopconst Eoop\n");
48 }
49
50 for (i=0; i < angles.nang; i++)
51 {
52 if (angles.angin[i] == TRUE)
53 {
54 ia = angles.i13[i][0];
55 ib = angles.i13[i][1];
56 ic = angles.i13[i][2];
57 id = angles.i13[i][3];
58 if (atom[ia].use || atom[ib].use || atom[ic].use || atom[id].use)
59 {
60 xia = atom[ia].x;
61 yia = atom[ia].y;
62 zia = atom[ia].z;
63 xib = atom[ib].x;
64 yib = atom[ib].y;
65 zib = atom[ib].z;
66 xic = atom[ic].x;
67 yic = atom[ic].y;
68 zic = atom[ic].z;
69 xid = atom[id].x;
70 yid = atom[id].y;
71 zid = atom[id].z;
72
73 xab = xia - xib;
74 yab = yia - yib;
75 zab = zia - zib;
76 rab2 = (xab*xab+yab*yab+zab*zab);
77 rab = sqrt(rab2);
78
79 xbc = xic - xib;
80 ybc = yic - yib;
81 zbc = zic - zib;
82 rbc2 = xbc*xbc+ybc*ybc+zbc*zbc;
83 rbc = sqrt(rbc2);
84
85 if (rab2 != 0.0 && rbc2 != 0.0)
86 {
87 dot = xab*xbc + yab*ybc + zab*zbc;
88 cosine = dot /(rab*rbc);
89 if (cosine < -1.0)
90 cosine = -1.0;
91 if (cosine > 1.0)
92 cosine = 1.0;
93 sine = sqrt(1.00-cosine*cosine);
94
95 xbd = atom[id].x - atom[ib].x;
96 ybd = atom[id].y - atom[ib].y;
97 zbd = atom[id].z - atom[ib].z;
98 rbd2 = xbd*xbd+ybd*ybd+zbd*zbd;
99 rbd = sqrt(rbd2);
100
101 cosine = ( xbd*(yab*zbc-zab*ybc) + ybd*(zab*xbc-xab*zbc) + zbd*(xab*ybc-yab*xbc))/((rab*rbc*rbd)*sine);
102
103 angle = radian * asin(cosine);
104 dt = angle;
105 dt2 = dt * dt;
106 e = units.angunit * angles.copb[i] * dt2;
107 energies.eopb += e;
108 atom[ia].energy += e;
109 atom[ib].energy += e;
110 atom[ic].energy += e;
111 atom[id].energy += e;
112 if (minim_values.iprint)
113 fprintf(pcmoutfile,"Oop: %-4d- %-4d- %-4d- %-4d %-8.3f %-8.3f = %-8.4f\n",ia,ib,ic,id,
114 angle, angles.copb[i],e);
115 }
116
117 }
118 }
119 }
120 }
121
122 void eopbend_wilson1()
123 {
124 int i,ia,ib,ic,id;
125 double e,angle,dot,cosine;
126 double dt,dt2;
127 double xia,yia,zia;
128 double xib,yib,zib;
129 double xic,yic,zic;
130 double xid,yid,zid;
131 double xab,yab,zab,rab2,rab;
132 double xbc,ybc,zbc,rbc2,rbc;
133 double xbd,ybd,zbd,rbd2,rbd;
134 double sine;
135 double deddt, terma, denom,termc;
136 double dedxia, dedxib, dedxic, dedxid;
137 double dedyia, dedyib, dedyic, dedyid;
138 double dedzia, dedzib, dedzic, dedzid;
139
140 energies.eopb = 0.0;
141 for (i=0; i <= natom; i++)
142 {
143 deriv.deopb[i][0] = 0.0;
144 deriv.deopb[i][1] = 0.0;
145 deriv.deopb[i][2] = 0.0;
146 }
147
148 for (i=0; i < angles.nang; i++)
149 {
150 if (angles.angin[i] == TRUE)
151 {
152 ia = angles.i13[i][0];
153 ib = angles.i13[i][1];
154 ic = angles.i13[i][2];
155 id = angles.i13[i][3];
156 if (atom[ia].use || atom[ib].use || atom[ic].use || atom[id].use)
157 {
158 xia = atom[ia].x;
159 yia = atom[ia].y;
160 zia = atom[ia].z;
161 xib = atom[ib].x;
162 yib = atom[ib].y;
163 zib = atom[ib].z;
164 xic = atom[ic].x;
165 yic = atom[ic].y;
166 zic = atom[ic].z;
167 xid = atom[id].x;
168 yid = atom[id].y;
169 zid = atom[id].z;
170
171 xab = xia - xib;
172 yab = yia - yib;
173 zab = zia - zib;
174 rab2 = (xab*xab+yab*yab+zab*zab);
175 rab = sqrt(rab2);
176
177 xbc = xic - xib;
178 ybc = yic - yib;
179 zbc = zic - zib;
180 rbc2 = xbc*xbc+ybc*ybc+zbc*zbc;
181 rbc = sqrt(rbc2);
182
183 if (rab2 != 0.0 && rbc2 != 0.0)
184 {
185 dot = xab*xbc + yab*ybc + zab*zbc;
186 cosine = dot /(rab*rbc);
187 if (cosine < -1.0)
188 cosine = -1.0;
189 if (cosine > 1.0)
190 cosine = 1.0;
191 sine = sqrt(1.00-cosine*cosine);
192
193 xbd = atom[id].x - atom[ib].x;
194 ybd = atom[id].y - atom[ib].y;
195 zbd = atom[id].z - atom[ib].z;
196 rbd2 = xbd*xbd+ybd*ybd+zbd*zbd;
197 rbd = sqrt(rbd2);
198
199 cosine = ( xbd*(yab*zbc-zab*ybc) + ybd*(zab*xbc-xab*zbc) + zbd*(xab*ybc-yab*xbc))/((rab*rbc*rbd)*sine);
200
201 angle = radian * asin(cosine);
202 dt = angle;
203 dt2 = dt * dt;
204 e = units.angunit * angles.copb[i] * dt2;
205 energies.eopb += e;
206
207 deddt = 2.0*units.angunit*angles.copb[i]*dt;
208 deddt *= radian;
209
210 terma = xbd*(yab*zbc-zab*ybc) + ybd*(zab*xbc-xab*zbc) + zbd*(xab*ybc - yab*xbc);
211 termc = rab*rbc*rbd*sine;
212 denom = sqrt(1.00 - (terma*terma)/(rab2*rbd2*rbc2*sine*sine));
213
214 dedxia = (-(terma*( (2.0*xab*dot*dot)/(rab2*rab2*rbc2) - (2.0*xbc*dot)/(rab2*rbc2))/(2.0*termc*sine*sine) )
215 - (xab*terma)/(rab2*termc) + (ybc*zbd-ybd*zbc)/termc ) / denom;
216 dedyia = (-(terma*( (2.0*yab*dot*dot)/(rab2*rab2*rbc2) - (2.0*ybc*dot)/(rab2*rbc2))/(2.0*termc*sine*sine) )
217 - (yab*terma)/(rab2*termc) + (zbc*xbd-zbd*xbc)/termc ) / denom;
218 dedzia = (-(terma*( (2.0*zab*dot*dot)/(rab2*rab2*rbc2) - (2.0*zbc*dot)/(rab2*rbc2))/(2.0*termc*sine*sine) )
219 - (zab*terma)/(rab2*termc) + (xbc*ybd-xbd*ybc)/termc ) / denom;
220
221 dedxib = ( (xbd*terma)/(termc*rbd2) + (ybc*zab-yab*zbc+ybd*(zic-zia)+zbd*(yia-yic))/termc
222 +(xbc*terma)/(termc*rbc2) + (xab*terma)/(termc*rab2)
223 -( (-(2.0*xbc*dot*dot)/(rab2*rbc2*rbc2) - (2.0*(2.0*xib-xia-xic)*dot)/(rab2*rbc2)
224 -(2.0*xab*dot*dot)/(rab2*rab2*rbc2))*terma)/(2.0*termc*sine*sine) )/ denom;
225
226 dedyib = ( (ybd*terma)/(termc*rbd2) + (xab*zbc-zab*xbc+xbd*(zab-zbc)+zbd*(xic-xia))/termc
227 +(ybc*terma)/(termc*rbc2) + (yab*terma)/(termc*rab2)
228 -( (-(2.0*ybc*dot*dot)/(rab2*rbc2*rbc2) - (2.0*(2.0*yib-yia-yic)*dot)/(rab2*rbc2)
229 -(2.0*yab*dot*dot)/(rab2*rab2*rbc2))*terma)/(2.0*termc*sine*sine) )/ denom;
230
231 dedzib = ( (zbd*terma)/(termc*rbd2) + (xbc*yab-xab*ybc+xbd*(ybc-yab)+ybd*(xia-xic))/termc
232 +(zbc*terma)/(termc*rbc2) + (zab*terma)/(termc*rab2)
233 -( (-(2.0*zbc*dot*dot)/(rab2*rbc2*rbc2) - (2.0*(2.0*zib-zia-zic)*dot)/(rab2*rbc2)
234 -(2.0*zab*dot*dot)/(rab2*rab2*rbc2))*terma)/(2.0*termc*sine*sine) )/ denom;
235
236 dedxic = (-(terma*( (2.0*xbc*dot*dot)/(rab2*rbc2*rbc2) - (2.0*xab*dot)/(rab2*rbc2) )/(2.0*termc*sine*sine) )
237 - (xbc*terma)/(rbc2*termc) + (zab*ybd-yab*zbd)/termc ) / denom;
238 dedyic = (-(terma*( (2.0*ybc*dot*dot)/(rab2*rbc2*rbc2) - (2.0*yab*dot)/(rab2*rbc2) )/(2.0*termc*sine*sine) )
239 - (ybc*terma)/(rbc2*termc) + (xab*zbd-zab*xbd)/termc ) / denom;
240 dedzic = (-(terma*( (2.0*zbc*dot*dot)/(rab2*rbc2*rbc2) - (2.0*zab*dot)/(rab2*rbc2) )/(2.0*termc*sine*sine) )
241 - (zbc*terma)/(rbc2*termc) + (yab*xbd-xab*ybd)/termc ) / denom;
242
243 dedxid = ( (yab*zbc-zab*ybc)/termc - (xbd*terma)/(rbd2*termc) )/ denom;
244 dedyid = ( (zab*xbc-xab*zbc)/termc - (ybd*terma)/(rbd2*termc) )/ denom;
245 dedzid = ( (xab*ybc-yab*xbc)/termc - (zbd*terma)/(rbd2*termc) )/ denom;
246
247 deriv.deopb[ia][0] += deddt*dedxia;
248 deriv.deopb[ia][1] += deddt*dedyia;
249 deriv.deopb[ia][2] += deddt*dedzia;
250
251 deriv.deopb[ib][0] += deddt*dedxib;
252 deriv.deopb[ib][1] += deddt*dedyib;
253 deriv.deopb[ib][2] += deddt*dedzib;
254
255 deriv.deopb[ic][0] += deddt*dedxic;
256 deriv.deopb[ic][1] += deddt*dedyic;
257 deriv.deopb[ic][2] += deddt*dedzic;
258
259 deriv.deopb[id][0] += deddt*dedxid;
260 deriv.deopb[id][1] += deddt*dedyid;
261 deriv.deopb[id][2] += deddt*dedzid;
262
263 }
264
265 }
266 }
267 }
268 }
269
270
271 double term1aa(double rab,double rcross,double terma,double term1xa,double termc,
272 double termss2, double termcrab2)
273 {
274 double term1;
275
276 term1 = rcross/termc - (term1xa*terma)/termss2 - (rab*terma)/(termcrab2);
277 return(term1);
278 }
279
280 void eopbend_wilson2(int iatom)
281 {
282 int i,ia,ib,ic,id;
283 double e,angle,dot,cosine;
284 double dt,dt2;
285 double xia,yia,zia;
286 double xib,yib,zib;
287 double xic,yic,zic;
288 double xid,yid,zid;
289 double xab,yab,zab,rab2,rab;
290 double xbc,ybc,zbc,rbc2,rbc;
291 double xbd,ybd,zbd,rbd2,rbd;
292 double sine, rab2rbc2, term1, term2, term3, term4, term5, term6;
293 double term1xa, term1ya, term1za;
294 double term1xc, term1yc, term1zc;
295 double deddt, terma, denom,termc;
296 double dedxiaxia, dedxiaxib, dedxiaxic, dedxiaxid, dedxiayia, dedxiayib, dedxiayic, dedxiayid, dedxiazia, dedxiazib, dedxiazic,dedxiazid;
297 double dedxibxib, dedxibxic, dedxibxid, dedxibyia, dedxibyib, dedxibyic, dedxibyid, dedxibzia, dedxibzib, dedxibzic, dedxibzid;
298 double dedxicxic, dedxicxid, dedxicyia, dedxicyib, dedxicyic, dedxicyid, dedxiczia, dedxiczib, dedxiczic, dedxiczid;
299 double dedxidxid, dedxidyia, dedxidyib, dedxidyic, dedxidyid, dedxidzia, dedxidzib, dedxidzic, dedxidzid;
300 double dedyiayia, dedyiayib, dedyiayic, dedyiayid, dedyiazia, dedyiazib, dedyiazic, dedyiazid;
301 double dedyibyib, dedyibyic, dedyibyid, dedyibzia, dedyibzib, dedyibzic, dedyibzid;
302 double dedyicyic, dedyicyid, dedyiczia, dedyiczib, dedyiczic, dedyiczid;
303 double dedyidyid, dedyidzia, dedyidzib, dedyidzic, dedyidzid;
304 double dedziazia, dedziazib, dedziazic, dedziazid;
305 double dedzibzib, dedzibzic, dedzibzid;
306 double dedziczic, dedziczid;
307 double dedzidzid;
308 double termss, denom2,denom3,dot2,terma2,termss2;
309 double termc2, terms4, ddtdenom, ddt1denom, ddt2denom;
310 double xab2,yab2,zab2,xbc2,ybc2,zbc2,xbd2,ybd2,zbd2;
311 double yabzbc,yabxbd, ybczbd,ybdzab, xbdzbc, xabzbd, xabybc, xbcybd, xbczab;
312 double term1xaa, term1zca, termcrab2, termcrbc2, xiabc, yiabc, ziabc;
313 double rrab22rbc2, rrab2rbc22;
314 double zabybc, xabzbc, yabxbc;
315 double termcrbd22;
316
317 for (i=0; i < angles.nang; i++)
318 {
319 if (angles.angin[i] == TRUE)
320 {
321 ia = angles.i13[i][0];
322 ib = angles.i13[i][1];
323 ic = angles.i13[i][2];
324 id = angles.i13[i][3];
325 if (iatom == ia || iatom == ib || iatom == ic || iatom == id)
326 {
327 xia = atom[ia].x;
328 yia = atom[ia].y;
329 zia = atom[ia].z;
330 xib = atom[ib].x;
331 yib = atom[ib].y;
332 zib = atom[ib].z;
333 xic = atom[ic].x;
334 yic = atom[ic].y;
335 zic = atom[ic].z;
336 xid = atom[id].x;
337 yid = atom[id].y;
338 zid = atom[id].z;
339
340 xab = xia - xib;
341 yab = yia - yib;
342 zab = zia - zib;
343 rab2 = (xab*xab+yab*yab+zab*zab);
344 rab = sqrt(rab2);
345
346 xbc = xic - xib;
347 ybc = yic - yib;
348 zbc = zic - zib;
349 rbc2 = xbc*xbc+ybc*ybc+zbc*zbc;
350 rbc = sqrt(rbc2);
351
352 if (rab2 != 0.0 && rbc2 != 0.0)
353 {
354 dot = xab*xbc + yab*ybc + zab*zbc;
355 dot2 = dot*dot;
356 cosine = dot /(rab*rbc);
357 if (cosine < -1.0)
358 cosine = -1.0;
359 if (cosine > 1.0)
360 cosine = 1.0;
361 sine = sqrt(1.00-cosine*cosine);
362
363 xbd = atom[id].x - atom[ib].x;
364 ybd = atom[id].y - atom[ib].y;
365 zbd = atom[id].z - atom[ib].z;
366 rbd2 = xbd*xbd+ybd*ybd+zbd*zbd;
367 rbd = sqrt(rbd2);
368
369 xab2 = xab*xab;
370 yab2 = yab*yab;
371 zab2 = zab*zab;
372 xbc2 = xbc*xbc;
373 ybc2 = ybc*ybc;
374 zbc2 = zbc*zbc;
375 xbd2 = xbd*xbd;
376 ybd2 = ybd*ybd;
377 zbd2 = zbd*zbd;
378
379 cosine = ( xbd*(yab*zbc-zab*ybc) + ybd*(zab*xbc-xab*zbc) + zbd*(xab*ybc-yab*xbc))/((rab*rbc*rbd)*sine);
380
381 angle = asin(cosine);
382 dt = angle*radian;
383 dt2 = dt * dt;
384 e = units.angunit * angles.copb[i] * dt2;
385
386 deddt = 2.0*units.angunit*angles.copb[i]*radian*radian;
387
388 terma = xbd*(yab*zbc-zab*ybc) + ybd*(zab*xbc-xab*zbc) + zbd*(xab*ybc - yab*xbc);
389 terma2 = terma*terma;
390 termc = rab*rbc*rbd*sine;
391 termc2 = termc*termc;
392 denom = sqrt(1.00 - (terma2)/termc2);
393 denom2 = (1.00 - (terma2)/termc2);
394 denom3 = denom2*denom;
395 ddtdenom = deddt/denom2;
396 ddt1denom = (deddt*angle)/denom;
397 ddt2denom = (0.5*deddt*angle)/denom3;
398 rab2rbc2 = rab2*rbc2;
399 rrab22rbc2 = rab2*rab2rbc2;
400 rrab2rbc22 = rbc2*rab2rbc2;
401 termcrbd22 = termc*rbd2*rbd2;
402
403 termss = termc*sine*sine;
404 terms4 = 4.0*termss*sine*sine;
405 termss2 = (2.0*termss);
406 term1xa = (2.0*xab*dot2)/(rrab22rbc2) - (2.0*xbc*dot)/rab2rbc2;
407 term1ya = (2.0*yab*dot2)/(rrab22rbc2) - (2.0*ybc*dot)/rab2rbc2;
408 term1za = (2.0*zab*dot2)/(rrab22rbc2) - (2.0*zbc*dot)/rab2rbc2;
409 term1xc = (2.0*xbc*dot2)/(rrab2rbc22) - (2.0*xab*dot)/rab2rbc2;
410 term1yc = (2.0*ybc*dot2)/(rrab2rbc22) - (2.0*yab*dot)/rab2rbc2;
411 term1zc = (2.0*zbc*dot2)/(rrab2rbc22) - (2.0*zab*dot)/rab2rbc2;
412 term1xaa = term1xa*terma;
413 term1zca = term1zc*terma;
414 termcrab2 = termc*rab2;
415 termcrbc2 = termc*rbc2;
416
417 ybczbd = ybc*zbd-ybd*zbc;
418 ybdzab = ybd*zab-yab*zbd;
419 yabzbc = yab*zbc-ybc*zab;
420 yabxbd = yab*xbd-xab*ybd;
421 xbdzbc = xbd*zbc-xbc*zbd;
422 xabzbd = xab*zbd-zab*xbd;
423 xabybc = xab*ybc-yab*xbc;
424 xbcybd = xbc*ybd-ybc*xbd;
425 xbczab = xbc*zab-xab*zbc;
426 xabzbc = (xab*zbc-zab*xbc+xbd*(zia-zic)+zbd*(xic-xia));
427 yabxbc = (xbc*yab-ybc*xab+xbd*(ybc-yab)+ybd*(xia-xic));
428 zabybc = (ybc*zab-yab*zbc+ybd*(zic-zia)+zbd*(yia-yic));
429 xiabc = (2.0*xib-xia-xic);
430 yiabc = (2.0*yib-yia-yic);
431 ziabc = (2.0*zib-zia-zic);
432
433 term1 = term1aa(xab, ybczbd, terma, term1xa, termc, termss2, termcrab2);
434 term3 = (8.0*xab*xbc*dot)/(rrab22rbc2)- (2.0*xbc2)/rab2rbc2
435 -(8.0*xab2*dot2)/(rab2*rrab22rbc2) + (2.0*dot2)/(rrab22rbc2);
436 term2 = - (term1xa*(ybczbd))/(termss)
437 - (2.0*xab*(ybczbd))/(termcrab2)
438 + (3.0*terma*term1xa*term1xa)/(terms4)
439 - (terma*term3)/termss2
440 + (xab*term1xaa)/(termss*rab2)
441 + (3.0*xab2*terma)/(rab2*termcrab2) - terma/(termcrab2);
442 term4 = (- (2.0*terma*(ybczbd))/(termc2)
443 + (term1xaa*terma)/(termc*termss)
444 + (2.0*xab*terma2)/(termc2*rab2) )
445 *( (ybczbd)/termc - (term1xaa)/termss2
446 - (xab*terma)/(termcrab2));
447 dedxiaxia = ddtdenom*term1*term1 + ddt1denom*term2 - ddt2denom*term4;
448
449 term5 = -(2.0*xbc*dot2)/(rrab2rbc22) - (2.0*xiabc*dot)/rab2rbc2 - (2.0*xab*dot2)/(rrab22rbc2);
450 term3 = (4.0*xab*xbc*dot2)/(rab2rbc2*rab2rbc2) - (4.0*xbc2*dot)/(rrab2rbc22) - (2.0*xiabc*xbc)/rab2rbc2
451 +(4.0*xab*xiabc*dot)/(rrab22rbc2) - (4.0*xab*xbc*dot)/(rrab22rbc2) + (2.0*dot)/rab2rbc2
452 +(8.0*xab2*dot2)/(rrab22rbc2*rab2) - (2.0*dot2)/(rrab22rbc2);
453 term1 = ( (ybczbd)/termc - (term1xaa)/termss2 - (xab*terma)/(termcrab2))
454 *( (xbd*terma)/(termc*rbd2) + zabybc/termc
455 -(term5*terma)/termss2 + (xbc*terma)/(termcrbc2) + (xab*terma)/(termcrab2));
456 term2 = (xbd*(ybczbd))/(termc*rbd2)
457 -(xbd*term1xaa)/(2.0*termss*rbd2)
458 -(xab*xbd*terma)/(rab2*rbd2*termc)
459 -(term1xa*zabybc)/termss2
460 -(xab*zabybc)/(termcrab2)
461 -(term5*(ybczbd))/termss2
462 +(xbc*(ybczbd))/(termcrbc2)
463 +(xab*(ybczbd))/(termcrab2)
464 +(3.0*term5*term1xaa)/(terms4)
465 -(term3*terma)/termss2
466 +(xab*term5*terma)/(2.0*termss*rab2)
467 -(xbc*term1xaa)/(2.0*termss*rbc2)
468 -(xab*term1xaa)/(2.0*termss*rab2)
469 -(xab*xbc*terma)/(termcrab2*rbc2)
470 -(3.0*xab2*terma)/(termcrab2*rab2)
471 +terma/(termcrab2);
472 term4 = (-(2.0*xbd*terma2)/(termc2*rbd2) - (2.0*zabybc*terma)/(termc2)
473 +(term5*terma2)/(termc*termss) - (2.0*xbc*terma2)/(termc2*rbc2) - (2.0*xab*terma2)/(termc2*rab2))
474 *( (ybczbd)/termc - (term1xaa)/termss2 - (xab*terma)/(termcrab2));
475 dedxiaxib = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
476
477 term5 = (4.0*xbc2*dot)/(rrab2rbc22) - (4.0*xab*xbc*dot2)/(rab2rbc2*rab2rbc2) - (2.0*xab*xbc)/rab2rbc2
478 +(4.0*xab2*dot)/(rrab22rbc2) - 2.0*dot/rab2rbc2;
479 term1 = ( (ybdzab)/termc - (term1xc*terma)/termss2 - (xbc*terma)/(termcrbc2))
480 *( (ybczbd)/termc - (term1xaa)/termss2 - (xab*terma)/(termcrab2));
481 term2 = -(term1xa*(ybdzab))/termss2
482 -(xab*(ybdzab))/(termcrab2)
483 -(term1xc*(ybczbd))/termss2
484 -(xbc*(ybczbd))/(rbc2*termc)
485 +(3.0*term1xa*term1xc*terma)/(terms4)
486 -(term5*terma)/termss2
487 +(xab*term1xc*terma)/(2.0*rab2*termss)
488 +(xbc*term1xaa)/(2.0*rbc2*termss)
489 +(xab*xbc*terma)/(rab2*rbc2*termc);
490 term4 = (-(2.0*(ybdzab)*terma)/(termc2) + (term1xc*terma2)/(termc*termss)
491 +(2.0*xbc*terma2)/(termc2))
492 *( (ybczbd)/termc - (term1xaa)/termss2 - (xab*terma)/(termcrab2));
493 dedxiaxic = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
494
495 term1 = (-(xbd*terma)/(termc*rbd2) + (yabzbc)/termc)*((ybczbd)/termc
496 -(term1xaa)/termss2 - (xab*terma)/(termcrab2));
497 term2 = -(xbd*(ybczbd))/(termc*rbd2)
498 +(xbd*term1xaa)/(2.0*termss*rbd2)
499 +(xab*xbd*terma)/(rab2*rbd2*termc)
500 -((yabzbc)*term1xa)/termss2
501 -(xab*(yabzbc))/(termcrab2);
502 term4 = ( (2.0*xbd*terma2)/(termc2*rbd2) - (2.0*(yabzbc)*terma)/(termc2))
503 *( (ybczbd)/termc - (term1xaa)/termss2 - (xab*terma)/(termcrab2));
504 dedxiaxid = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
505
506 term5 = (4.0*xbc*yab*dot)/(rrab22rbc2) + (4.0*xab*ybc*dot)/(rrab22rbc2) - (8.0*xab*yab*dot2)/(rrab22rbc2)
507 -(2.0*xbc*ybc)/rab2rbc2;
508 term1 = ( (ybczbd)/termc - (term1xaa)/termss2 - (xab*terma)/(termcrab2))
509 *( (xbdzbc)/termc - (term1ya*terma)/termss2 - (yab*terma)/(termcrab2));
510 term2 = -(term1xa*(xbdzbc))/termss2
511 -(xab*(xbdzbc))/(termcrab2)
512 -(term1ya*(ybczbd))/termss2
513 -(yab*(ybczbd))/(termcrab2)
514 +(3.0*term1xa*term1ya*terma)/(terms4)
515 -(term5*terma)/termss2
516 +(yab*term1xaa)/(2.0*rab2*termss)
517 +(xab*term1ya*terma)/(2.0*rab2*termss)
518 +(3.0*xab*yab*terma)/(rab2*termcrab2);
519 term4 = (-(2.0*(xbdzbc)*terma)/(termc2) + (term1ya*terma2)/(termc*termss)
520 +(2.0*yab*terma2)/(termc2*rab2) )
521 *( (ybczbd)/termc - (term1xaa)/termss2 - (xab*terma)/(termcrab2));
522 dedxiayia = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
523
524 term5 = -(2.0*ybc*dot2)/(rrab2rbc22) - (2.0*yiabc*dot)/rab2rbc2 - (2.0*yab*dot2)/(rrab22rbc2);
525 term3 = (4.0*xab*ybc*dot2)/(rab2rbc2*rab2rbc2) - (4.0*xbc*ybc*dot)/(rrab2rbc22) - (2.0*yiabc*xbc)/rab2rbc2
526 +(4.0*xab*yiabc*dot)/(rrab22rbc2) - (4.0*yab*xbc*dot)/(rrab22rbc2)
527 +(8.0*xab*yab*dot2)/(rrab22rbc2*rab2);
528 term1 = ( (ybczbd)/termc - (term1xaa)/termss2 - (xab*terma)/(termcrab2))
529 *( (ybd*terma)/(termc*rbd2) + (xab*zbc-xbc*zab+xbd*(zia-zic)+zbd*(xic-xia))/termc
530 -(term5*terma)/termss2 + (ybc*terma)/(termcrbc2) + (yab*terma)/(termcrab2));
531 term2 = (ybd*(ybczbd))/(termc*rbd2)
532 -(ybd*term1xaa)/(2.0*termss*rbd2)
533 -(xab*ybd*terma)/(rab2*rbd2*termc)
534 +(zbc-zbd)/termc
535 -(term1xa*(xab*zbc-xbc*zab+xbd*(zia-zic)+zbd*(xic-xia)))/termss2
536 -(xab*(xab*zbc-xbc*zab+xbd*(zia-zic)+zbd*(xic-xia)))/(termcrab2)
537 -(term5*(ybczbd))/termss2
538 +(ybc*(ybczbd))/(termcrbc2)
539 +(yab*(ybczbd))/(termcrab2)
540 +(3.0*term5*term1xaa)/(terms4)
541 -(term3*terma)/termss2
542 -(ybc*term1xaa)/(2.0*termss*rbc2)
543 -(yab*term1xaa)/(2.0*termss*rab2)
544 +(xab*term5*terma)/(2.0*termss*rab2)
545 -(xab*ybc*terma)/(termcrab2*rbc2)
546 -(3.0*xab*yab*terma)/(termcrab2*rab2);
547 term4 = (-(2.0*ybd*terma2)/(termc2*rbd2) - (2.0*(xab*zbc-xbc*zab+xbd*(zia-zic)+zbd*(xic-xia))*terma)/(termc2)
548 +(term5*terma2)/(termc*termss) - (2.0*ybc*terma2)/(termc2*rbc2) - (2.0*yab*terma2)/(termc2*rab2))
549 *( (ybczbd)/termc - (term1xaa)/termss2 - (xab*terma)/(termcrab2));
550 dedxiayib = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
551
552 term5 = (4.0*xbc*ybc*dot)/(rrab2rbc22) - (4.0*xab*ybc*dot2)/(rab2rbc2*rab2rbc2) - (2.0*xbc*yab)/rab2rbc2
553 +(4.0*xab*yab*dot)/(rrab22rbc2);
554 term1 = ( (xabzbd)/termc - (term1yc*terma)/termss2 - (ybc*terma)/(termcrbc2))
555 *( (ybczbd)/termc - (term1xaa)/termss2 - (xab*terma)/(termcrab2));
556 term2 = (zbd)/termc
557 -(term1xa*(xabzbd))/termss2
558 -(xab*(xabzbd))/(termcrab2)
559 -(term1yc*(ybczbd))/termss2
560 -(ybc*(ybczbd))/(rbc2*termc)
561 +(3.0*term1yc*term1xaa)/(terms4)
562 -(term5*terma)/termss2
563 +(xab*term1yc*terma)/(2.0*rab2*termss)
564 +(ybc*term1xaa)/(2.0*termss*rbc2)
565 +(xab*ybc*terma)/(termcrab2*rbc2);
566 term4 = (-(2.0*(xabzbd)*terma)/(termc2) + (term1yc*terma2)/(termc*termss)
567 +(2.0*ybc*terma2)/(termc2*rbc2) )
568 *( (ybczbd)/termc - (term1xaa)/termss2 - (xab*terma)/(termcrab2));
569 dedxiayic = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
570
571 term1 = (-(ybd*terma)/(termc*rbd2) + (xbczab)/termc)*( (ybczbd)/termc
572 -(term1xaa)/termss2 - (xab*terma)/(termcrab2));
573 term2 = -(ybd*(ybczbd))/(termc*rbd2)
574 +(ybd*term1xaa)/(2.0*termss*rbd2)
575 +(xab*ybd*terma)/(rab2*rbd2*termc)
576 -((xbczab)*term1xa)/termss2
577 -(zbc)/termc
578 -(xab*(xbczab))/(termcrab2);
579 term4 = ( (2.0*ybd*terma2)/(termc2*rbd2) - (2.0*(xbczab)*terma)/(termc2) )
580 *( (ybczbd)/termc - (term1xaa)/termss2 - (xab*terma)/(termcrab2));
581 dedxiayid = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
582
583 term5 = (4.0*xab*zbc*dot)/(rrab22rbc2) + (4.0*xbc*zab*dot)/(rrab22rbc2) - (2.0*xbc*zbc)/rab2rbc2
584 -(8.0*xab*zab*dot2)/(rab2*rrab22rbc2);
585 term1 = ( (ybczbd)/termc - (term1xaa)/termss2 - (xab*terma)/(termcrab2))
586 *( (xbcybd)/termc - (term1za*terma)/termss2 - (zab*terma)/(termcrab2));
587 term2 = -(term1xa*(xbcybd))/termss2
588 -(xab*(xbcybd))/(termcrab2)
589 -(zab*(ybczbd))/(termcrab2)
590 -(term1za*(ybczbd))/termss2
591 +(zab*term1xaa)/(2.0*rab2*termss)
592 +(3.0*xab*zab*terma)/(rab2*termcrab2)
593 -(term5*terma)/termss2
594 +(3.0*term1xa*term1za*terma)/(terms4)
595 +(xab*term1za*terma)/(2.0*rab2*termss);
596 term4 = (-(2.0*(xbcybd)*terma)/(termc2) + (2.0*zab*terma2)/(termc2*rab2)
597 +(term1za*terma2)/(termc*termss))
598 *( (ybczbd)/termc - (term1xaa)/termss2 - (xab*terma)/(termcrab2));
599 dedxiazia = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
600
601 term5 = -(2.0*zbc*dot2)/(rrab2rbc22) - (2.0*ziabc*dot)/rab2rbc2 - (2.0*zab*dot2)/(rrab22rbc2);
602 term3 = (4.0*xab*zbc*dot2)/(rab2rbc2*rab2rbc2) - (4.0*xbc*zbc*dot)/(rrab2rbc22)
603 -(2.0*xbc*ziabc)/rab2rbc2 - (4.0*xbc*zab*dot)/(rrab22rbc2)
604 +(4.0*xab*ziabc*dot)/(rrab22rbc2) + (8.0*xab*zab*dot2)/(rrab22rbc2*rab2);
605 term1 = ( (ybczbd)/termc - (term1xaa)/termss2 - (xab*terma)/(termcrab2))
606 *( (zbd*terma)/(termc*rbd2) + (xbc*yab-xab*ybc+xbd*(ybc-yab)+ybd*(xia-xic))/termc
607 +(zbc*terma)/(termcrbc2) + (zab*terma)/(termcrab2) - (term5*terma)/termss2);
608 term2 = (zbd*(ybczbd))/(termc*rbd2)
609 -(zbd*term1xaa)/(2.0*termss*rbd2)
610 -(xab*zbd*terma)/(rab2*rbd2*termc)
611 -(term1xa*(xbc*yab-xab*ybc+xbd*(ybc-yab)+ybd*(xia-xic)))/termss2
612 -(xab*(xbc*yab-xab*ybc+xbd*(ybc-yab)+ybd*(xia-xic)))/(termcrab2)
613 +(ybd-ybc)/termc
614 +(zbc*(ybczbd))/(termcrbc2)
615 +(zab*(ybczbd))/(termcrab2)
616 -(term5*(ybczbd))/termss2
617 -(zbc*term1xaa)/(2.0*termss*rbc2)
618 -(zab*term1xaa)/(2.0*termss*rab2)
619 -(xab*zbc*terma)/(termcrab2*rbc2)
620 -(3.0*xab*zab*terma)/(termcrab2*rab2)
621 -(term3*terma)/termss2
622 +(3.0*term5*term1xaa)/(terms4)
623 +(xab*term5*terma)/(2.0*termss*rab2);
624 term4 = (-(2.0*zbd*terma2)/(termc2*rbd2) - (2.0*(xbc*yab-xab*ybc+xbd*(ybc-yab)+ybd*(xia-xic))*terma)/(termc2)
625 +(term5*terma2)/(termc*termss) - (2.0*zbc*terma2)/(termc2*rbc2) - (2.0*zab*terma2)/(termc2*rab2))
626 *( (ybczbd)/termc - (term1xaa)/termss2 - (xab*terma)/(termcrab2));
627 dedxiazib = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
628
629 term5 = (4.0*xbc*zbc*dot)/(rrab2rbc22) - (4.0*xab*zbc*dot2)/(rab2rbc2*rab2rbc2) - (2.0*xbc*zab)/rab2rbc2
630 + (4.0*xab*zab*dot)/(rrab22rbc2);
631 term1 = ( (yabxbd)/termc - (term1zca)/termss2 - (zbc*terma)/(termcrbc2))
632 *( (ybczbd)/termc - (term1xaa)/termss2 - (xab*terma)/(termcrab2));
633 term2 = -(term1xa*(yabxbd))/termss2
634 -(xab*(yabxbd))/(termcrab2)
635 -ybd/termc
636 -(term1zc*(ybczbd))/termss2
637 -(zbc*(ybczbd))/(termcrbc2)
638 +(3.0*term1zc*term1xaa)/(terms4)
639 -(term5*terma)/termss2
640 +(xab*term1zca)/(2.0*rab2*termss)
641 +(zbc*term1xaa)/(2.0*rbc2*termss)
642 +(xab*zbc*terma)/(rab2*rbc2*termc);
643 term4 = (-(2.0*(yabxbd)*terma)/(termc2) + (term1zca*terma)/(termc*termss)
644 +(2.0*zbc*terma2)/(rbc2*termc2))
645 *( (ybczbd)/termc - (term1xaa)/termss2 - (xab*terma)/(termcrab2));
646 dedxiazic = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
647
648 term1 = (-(zbd*terma)/(termc*rbd2) + (xabybc)/termc)*( (ybczbd)/termc
649 -(term1xaa)/termss2 - (xab*terma)/(termcrab2));
650 term2 = -(zbd*(ybczbd))/(rbd2*termc)
651 +(term1xa*zbd*terma)/(2.0*termss*rbd2)
652 +(xab*zbd*terma)/(rab2*rbd2*termc)
653 -(term1xa*(xabybc))/termss2
654 -(xab*(xabybc))/(termcrab2)
655 + ybc/termc;
656 term4 = ( (2.0*zbd*terma2)/(termc2*rbd2) - (2.0*(xabybc)*terma)/(termc2))
657 *( (ybczbd)/termc - (term1xaa)/termss2 - (xab*terma)/(termcrab2));
658 dedxiazid = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
659
660 term5 = -(2.0*xbc*dot2)/(rrab2rbc22) - (2.0*xiabc*dot)/rab2rbc2 - (2.0*xab*dot2)/(rrab22rbc2);
661 term3 = -(8.0*xbc2*dot2)/(rrab2rbc22*rbc2) - (8.0*xbc*dot*xiabc)/(rrab2rbc22)
662 -(8.0*xab*xbc*dot2)/(rab2rbc2*rab2rbc2) + (2.0*dot2)/(rrab2rbc22)
663 -(2.0*xiabc*xiabc)/rab2rbc2
664 -(8.0*xab*xiabc*dot)/(rrab22rbc2) - (8.0*xab2*dot2)/(rrab22rbc2*rab2)
665 -(4.0*dot)/rab2rbc2 + (2.0*dot2)/(rrab22rbc2);
666 term1 = (xbd*terma)/(termc*rbd2) + zabybc/termc
667 -(term5*terma)/termss2 + (xbc*terma)/(termcrbc2) + (xab*terma)/(termcrab2);
668 term2 = (3.0*xbd2*terma)/(termcrbd22)
669 +(2.0*xbd*zabybc)/(termc*rbd2)
670 -(xbd*term5*terma)/(termss*rbd2)
671 +(2.0*xbc*xbd*terma)/(termc*rbd2*rbc2)
672 +(2.0*xab*xbd*terma)/(termc*rbd2*rab2)
673 -terma/(termc*rbd2)
674 -(term5*zabybc)/(termc*sine)
675 +(2.0*xbc*zabybc)/(termcrbc2)
676 +(2.0*xab*zabybc)/(termcrab2)
677 +(3.0*term5*term5*terma)/(terms4)
678 -(term3*terma)/termss2
679 -(xbc*term5*terma)/(termss*rbc2)
680 -(xab*term5*terma)/(termss*rab2)
681 +(3.0*xbc2*terma)/(termcrbc2*rbc2)
682 +(2.0*xab*xbc*terma)/(termcrab2*rbc2)
683 -terma/(termcrbc2)
684 +(3.0*xab2*terma)/(termcrab2*rab2)
685 -terma/(termcrab2);
686 term4 = (-(2.0*xbd*terma2)/(termc2*rbd2) - (2.0*zabybc*terma)/(termc2)
687 +(term5*terma2)/(termc*termss) - (2.0*xbc*terma2)/(termc2*rbc2) - (2.0*xab*terma2)/(termc2*rab2))
688 *( (xbd*terma)/(termc*rbd2) + zabybc/termc - (term5*terma)/(termc*2.0*sine*sine)
689 +(xbc*terma)/(termcrbc2) + (xab*terma)/(termcrab2)) ;
690 dedxibxib = ddtdenom*term1*term1 + ddt1denom*term2 - ddt2denom*term4;
691
692 term5 = -(2.0*xbc*dot2)/(rrab2rbc22) - (2.0*xiabc*dot)/rab2rbc2 - (2.0*xab*dot2)/(rrab22rbc2);
693 term3 = (8.0*xbc2*dot2)/(rrab2rbc22*rbc2) - (4.0*xab*xbc*dot)/(rrab2rbc22)
694 +(4.0*xbc*dot*xiabc)/(rrab2rbc22) + (4.0*xab*xbc*dot2)/(rab2rbc2*rab2rbc2)
695 -(2.0*dot2)/(rrab2rbc22) - (2.0*xab*xiabc)/rab2rbc2 - (4.0*xab2*dot)/(rrab22rbc2)
696 +(2.0*dot)/rab2rbc2;
697 term1 = ( (ybdzab)/termc - (term1xc*terma)/termss2 - (xbc*terma)/(termcrbc2))
698 *( (xbd*terma)/(termc*rbd2) + zabybc/termc
699 -(term5*terma)/termss2 + (xbc*terma)/(termcrbc2) + (xab*terma)/(termcrab2));
700 term2 = (xbd*(ybdzab))/(termc*rbd2)
701 -(xbd*term1xc*terma)/(2.0*termss*rbd2)
702 -(xbc*xbd*terma)/(termc*rbd2*rbc2)
703 -(term5*(ybdzab))/(termc*2.0*sine*sine)
704 +(xbc*(ybdzab))/(termcrbc2)
705 +(xab*(ybdzab))/(termcrab2)
706 -(term1xc*zabybc)/(termc*2.0*sine*sine)
707 -(xbc*zabybc)/(termcrbc2)
708 +(3.0*term1xc*term5*terma)/(terms4)
709 -(term3*terma)/termss2
710 -(xbc*term1xc*terma)/(2.0*termss*rbc2)
711 -(xab*term1xc*terma)/(2.0*termss*rab2)
712 +(xbc*term5*terma)/(2.0*termss*rbc2)
713 -(3.0*xbc2*terma)/(termcrbc2*rbc2)
714 -(xab*xbc*terma)/(termcrab2*rbc2)
715 +terma/(termcrbc2);
716 term4 = (-(2.0*(ybdzab)*terma)/(termc2) + (term1xc*terma2)/(termc*termss)
717 +(2.0*xbc*terma2)/(termc2*rbc2))
718 *( (xbd*terma)/(termc*rbd2) + zabybc/termc
719 -(term5*terma)/termss2 + (xbc*terma)/(termcrbc2) + (xab*terma)/(termcrab2));
720 dedxibxic = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
721
722 term5 = -(2.0*xbc*dot2)/(rrab2rbc22) - (2.0*xiabc*dot)/rab2rbc2 - (2.0*xab*dot2)/(rrab22rbc2);
723 term1 = (-(xbd*terma)/(termc*rbd2) + (yabzbc)/termc)*( (xbd*terma)/(termc*rbd2)
724 +zabybc/termc
725 -(term5*terma)/termss2 + (xbc*terma)/(termcrbc2) + (xab*terma)/(termcrab2));
726 term2 = -(3.0*xbd2*terma)/(termcrbd22)
727 +(xbd*(yabzbc))/(termc*rbd2)
728 -(xbd*zabybc)/(termc*rbd2)
729 +(xbd*term5*terma)/(2.0*termss*rbd2)
730 -(xbd*xbc*terma)/(termcrbc2*rbd2)
731 -(xab*xbd*terma)/(termcrab2*rbd2)
732 +terma/(termc*rbd2)
733 -(term5*(yabzbc))/termss2
734 +(xbc*(yabzbc))/(termcrbc2)
735 +(xab*(yabzbc))/(termcrab2);
736 term4 = ( (2.0*xbd*terma2)/(termc2*rbd2) - (2.0*(yabzbc)*terma)/(termc2))
737 *( (xbd*terma)/(termc*rbd2) + zabybc/termc
738 -(term5*terma)/termss2 + (xbc*terma)/(termcrbc2) + (xab*terma)/(termcrab2));
739 dedxibxid = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
740
741 term5 = -(2.0*xbc*dot2)/(rrab2rbc22) - (2.0*xiabc*dot)/rab2rbc2 - (2.0*xab*dot2)/(rrab22rbc2);
742 term3 = (8.0*xab*yab*dot2)/(rrab22rbc2*rab2) - (4.0*ybc*xab*dot)/(rrab22rbc2)
743 +(4.0*yab*dot*xiabc)/(rrab22rbc2) + (4.0*yab*xbc*dot2)/(rab2rbc2*rab2rbc2)
744 -(2.0*ybc*xiabc)/(rab2rbc2) - (4.0*xbc*ybc*dot)/(rrab2rbc22);
745 term1 = ( (xbd*terma)/(termc*rbd2) + (ybc*zab-yab*zbc+ybd*(zic-zia)+zbd*(yia-yic) )/termc
746 -(term5*terma)/termss2+(xbc*terma)/(termcrbc2) + (xab*terma)/(termcrab2))
747 *( (xbdzbc)/termc - (term1ya*terma)/termss2 - (yab*terma)/(termcrab2));
748 term2 = (xbd*(xbdzbc))/(termc*rbd2)
749 -(xbd*term1ya*terma)/(2.0*termss*rbd2)
750 -(xbd*yab*terma)/(termcrab2*rbd2)
751 +(zbd-zbc)/termc
752 -(term5*(xbdzbc))/termss2
753 +(xbc*(xbdzbc))/(termcrbc2)
754 +(xab*(xbdzbc))/(termcrab2)
755 -(term1ya*zabybc)/termss2
756 -(yab*zabybc)/(termcrab2)
757 +(3.0*term1ya*term5*terma)/(terms4)
758 -(term3*terma)/termss2
759 +(yab*term5*terma)/(2.0*termss*rab2)
760 -(xbc*term1ya*terma)/(2.0*termss*rbc2)
761 -(xab*term1ya*terma)/(2.0*termss*rab2)
762 -(3.0*xab*yab*terma)/(termcrab2*rab2)
763 -(yab*xbc*terma)/(termcrbc2*rab2);
764 term4 = (-(2.0*(xbdzbc)*terma)/(termc2) + (term1ya*terma2)/(termc*termss)
765 +(2.0*yab*terma2)/(termc2*rab2))
766 *( (xbd*terma)/(termc*rbd2) + zabybc/termc
767 -(term5*terma)/termss2 + (xbc*terma)/(termcrbc2) + (xab*terma)/(termcrab2));
768 dedxibyia = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
769
770 term5 = -(2.0*xbc*dot2)/(rrab2rbc22) - (2.0*xiabc*dot)/rab2rbc2 - (2.0*xab*dot2)/(rrab22rbc2);
771 term6 = -(2.0*ybc*dot2)/(rrab2rbc22) - (2.0*yiabc*dot)/rab2rbc2 - (2.0*yab*dot2)/(rrab22rbc2);
772 term3 = -(8.0*xbd*ybc*dot2)/(rrab2rbc22*rbc2) - (4.0*xbd*dot*(yiabc))/(rrab2rbc22)
773 -(4.0*ybc*dot*xiabc)/(rrab2rbc22) - (4.0*xbd*yab*dot2)/(rab2rbc2*rab2rbc2)
774 -(4.0*xab*ybc*dot2)/(rab2rbc2*rab2rbc2) - (2.0*xiabc*yiabc)/rab2rbc2
775 -(4.0*yab*dot*xiabc)/(rrab22rbc2) - (4.0*xab*yiabc*dot)/(rrab22rbc2)
776 -(8.0*xab*yab*dot2)/(rrab22rbc2*rab2);
777 term1 = ( (xbd*terma)/(termc*rbd2) + (ybc*zab-yab*zbc+ybd*(zic-zia)+zbd*(yia-yic) )/termc
778 -(term5*terma)/termss2+(xbc*terma)/(termcrbc2) + (xab*terma)/(termcrab2))
779 *( (ybd*terma)/(termc*rbd2) + xabzbc/termc
780 -(term6*terma)/termss2+(ybc*terma)/(termcrbc2) + (yab*terma)/(termcrab2));
781 term2 = (3.0*xbd*ybd*terma)/(termcrbd22)
782 +(xbd*xabzbc)/(termc*rbd2)
783 +(ybd*zabybc)/(termc*rbd2)
784 -(ybd*term5*terma)/(2.0*termss*rbd2)
785 -(xbd*term6*terma)/(2.0*termss*rbd2)
786 +(xbd*ybc*terma)/(termcrbc2*rbd2)
787 +(xbd*ybd*terma)/(termcrbc2*rbd2)
788 +(xbd*yab*terma)/(termcrab2*rbd2)
789 +(xab*ybd*terma)/(termcrab2*rbd2)
790 -(term5*(xab*zbc-xbc*zab+xbd*(zia-zic)+zbd*(xic-xia)))/termss2
791 +(xbc*(xab*zbc-xbc*zab+xbd*(zia-zic)+zbd*(xic-xia)))/(termcrbc2)
792 +(xab*(xab*zbc-xbc*zab+xbd*(zia-zic)+zbd*(xic-xia)))/(termcrab2)
793 -(term6*zabybc)/termss2
794 +(ybc*zabybc)/(termcrbc2)
795 +(yab*zabybc)/(termcrab2)
796 +(3.0*term5*term6*terma)/(terms4)
797 -(term3*terma)/termss2
798 -(ybc*term5*terma)/(2.0*termss*rbc2)
799 -(yab*term5*terma)/(2.0*termss*rab2)
800 -(xbc*term6*terma)/(2.0*termss*rbc2)
801 -(xab*term6*terma)/(2.0*termss*rab2)
802 +(3.0*xbc*ybc*terma)/(termcrbc2*rbc2)
803 +(xbc*yab*terma)/(termcrab2*rbc2)
804 +(xab*ybc*terma)/(termcrab2*rbc2)
805 +(3.0*xab*yab*terma)/(termcrab2*rab2);
806 term4 = (-(2.0*ybd*terma2)/(termc2*rbd2) - (2.0*(xab*zbc-xbc*zab+xbd*(zia-zic)+zbd*(xic-xia))*terma)/(termc2)
807 +(term6*terma2)/(termc*termss) - (2.0*ybc*terma2)/(termc2*rbc2) - (2.0*yab*terma2)/(termc2*rab2))
808 *( (xbd*terma)/(termc*rbd2) + zabybc/termc
809 -(term5*terma)/termss2 + (xbd*terma)/(termcrbc2) + (xab*terma)/(termcrab2));
810 dedxibyib = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
811
812 term5 = -(2.0*xbc*dot2)/(rrab2rbc22) - (2.0*xiabc*dot)/rab2rbc2 - (2.0*xab*dot2)/(rrab22rbc2);
813 term3 = (8.0*xbc*ybc*dot2)/(rrab2rbc22*rbc2) - (4.0*xbc*yab*dot)/(rrab2rbc22)
814 +(4.0*ybc*dot*xiabc)/(rrab2rbc22) + (4.0*xab*ybc*dot2)/(rab2rbc2*rab2rbc2)
815 -(2.0*yab*xiabc)/(rab2rbc2) - (4.0*xab*yab*dot)/(rrab22rbc2);
816 term1 = ( (xabzbd)/termc - (term1yc*terma)/termss2 - (ybc*terma)/(termcrbc2))
817 *( (xbd*terma)/(termc*rbd2) + (ybc*zab-yab*zbc+ybd*(zic-zia)+zbd*(yia-yic) )/termc
818 -(term5*terma)/termss2+(xbc*terma)/(termcrbc2) + (xab*terma)/(termcrab2) );
819 term2 = (xbd*(xabzbd))/(termc*rbd2)
820 -(xbd*term1yc*terma)/(2.0*termss*rbd2)
821 -(xbd*ybc*terma)/(termcrbc2*rbd2)
822 +(zab-zbd)/termc
823 -(term5*(xabzbd))/termss2
824 +(xbc*(xabzbd))/(termcrbc2)
825 +(xab*(xabzbd))/(termcrab2)
826 -(term1yc*zabybc)/termss2
827 -(ybc*zabybc)/(termcrbc2)
828 +(3.0*term1yc*term5*terma)/(terms4)
829 -(term3*terma)/termss2
830 -(xbc*term1yc*terma)/(2.0*termss*rbc2)
831 -(xab*term1yc*terma)/(2.0*termss*rab2)
832 +(ybc*term5*terma)/(2.0*termss*rbc2)
833 -(3.0*xbc*ybc*terma)/(termcrbc2*rbc2)
834 -(xab*ybc*terma)/(termcrbc2*rab2);
835 term4 = (-(2.0*(xabzbd)*terma)/(termc2) + (term1yc*terma2)/(termc*termss)
836 +(2.0*ybc*terma2)/(termc2*rbc2))
837 *( (xbd*terma)/(termc*rbd2) + zabybc/termc
838 -(term5*terma)/termss2 + (xbc*terma)/(termcrbc2) + (xab*terma)/(termcrab2));
839 dedxibyic = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
840
841 term5 = -(2.0*xbc*dot2)/(rrab2rbc22) - (2.0*xiabc*dot)/rab2rbc2 - (2.0*xab*dot2)/(rrab22rbc2);
842 term1 = (-(ybd*terma)/(termc*rbd2) + (xbczab)/termc)*( (xbd*terma)/(termc*rbd2)
843 +zabybc/termc - (term5*terma)/termss2
844 +(xbc*terma)/(termcrbc2) + (xab*terma)/(termcrab2));
845 term2 = -(3.0*xbd*ybd*terma)/(termcrbd22)
846 +(xbd*(xbczab))/(termc*rbd2)
847 -(ybd*zabybc)/(termc*rbd2)
848 +(ybd*term5*terma)/(2.0*termss*rbd2)
849 -(xbc*ybd*terma)/(termcrbc2*rbd2)
850 -(xab*ybd*terma)/(termcrab2*rbd2)
851 -((xbczab)*term5)/termss2
852 +(xbc*(xbczab))/(termcrbc2)
853 +(zbc-zab)/termc
854 +(xab*(xbczab))/(termcrab2);
855 term4 = ( (2.0*ybd*terma2)/(termc2*rbd2) - (2.0*(xbczab)*terma)/(termc2))
856 *( (xbd*terma)/(termc*rbd2) + zabybc/termc
857 -(term5*terma)/termss2 + (xbc*terma)/(termcrbc2) + (xab*terma)/(termcrab2));
858 dedxibyid = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
859
860 term5 = -(2.0*xbc*dot2)/(rrab2rbc22) - (2.0*xiabc*dot)/rab2rbc2 - (2.0*xab*dot2)/(rrab22rbc2);
861 term3 = (8.0*xab*zab*dot2)/(rrab22rbc2*rab2) - (4.0*zbc*xab*dot)/(rrab22rbc2)
862 +(4.0*zab*dot*xiabc)/(rrab22rbc2) + (4.0*zab*xbc*dot2)/(rab2rbc2*rab2rbc2)
863 -(2.0*zbc*xiabc)/(rab2rbc2) - (4.0*xbc*zbc*dot)/(rrab2rbc22);
864 term1 = ( (xbd*terma)/(termc*rbd2) + zabybc/termc
865 -(term5*terma)/termss2+(xbc*terma)/(termcrbc2) + (xab*terma)/(termcrab2))
866 *( (xbcybd)/termc - (term1za*terma)/termss2 - (zab*terma)/(termcrab2));
867 term2 = (xbd*(xbcybd))/(termc*rbd2)
868 -(xbd*zab*terma)/(termcrab2*rbd2)
869 -(xbd*term1za*terma)/(2.0*termss*rbd2)
870 -(term5*(xbcybd))/termss2
871 +(xbc*(xbcybd))/(termcrbc2)
872 +(xab*(xbcybd))/(termcrab2)
873 +(ybc-ybd)/termc
874 -(zab*zabybc)/(termcrab2)
875 -(term1za*zabybc)/termss2
876 +(zab*term5*terma)/(2.0*termss*rab2)
877 -(xbc*zab*terma)/(termcrbc2*rab2)
878 -(3.0*xab*zab*terma)/(termcrab2*rab2)
879 -(term3*terma)/termss2
880 +(3.0*term1za*term5*terma)/(terms4)
881 -(xbc*term1za*terma)/(2.0*termss*rbc2)
882 -(xab*term1za*terma)/(2.0*termss*rab2);
883 term4 = (-(2.0*(xbcybd)*terma)/(termc2) + (term1za*terma2)/(termc*termss)
884 +(2.0*zab*terma2)/(termc2*rab2))
885 *( (xbd*terma)/(termc*rbd2) + zabybc/termc
886 -(term5*terma)/termss2 + (xbc*terma)/(termcrbc2) + (xab*terma)/(termcrab2));
887 dedxibzia = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
888
889 term5 = -(2.0*xbc*dot2)/(rrab2rbc22) - (2.0*xiabc*dot)/rab2rbc2 - (2.0*xab*dot2)/(rrab22rbc2);
890 term6 = -(2.0*zbc*dot2)/(rrab2rbc22) - (2.0*ziabc*dot)/rab2rbc2 - (2.0*zab*dot2)/(rrab22rbc2);
891 term3 = -(8.0*xbc*zbc*dot2)/(rrab2rbc22*rbc2) - (4.0*xbc*dot*(ziabc))/(rrab2rbc22)
892 -(4.0*zbc*dot*xiabc)/(rrab2rbc22) - (4.0*xbc*zab*dot2)/(rab2rbc2*rab2rbc2)
893 -(4.0*xab*zbc*dot2)/(rab2rbc2*rab2rbc2) - (2.0*xiabc*ziabc)/rab2rbc2
894 -(4.0*zab*dot*xiabc)/(rrab22rbc2) - (4.0*xab*ziabc*dot)/(rrab22rbc2)
895 -(8.0*xab*zab*dot2)/(rrab22rbc2*rab2);
896 term1 = ( (xbd*terma)/(termc*rbd2) + zabybc/termc
897 -(term5*terma)/termss2+(xbc*terma)/(termcrbc2) + (xab*terma)/(termcrab2))
898 *( (zbd*terma)/(termc*rbd2) + (xbc*yab-xab*ybc+xbd*(yic-yia)+ybd*(xia-xic))/termc
899 +(zbc*terma)/(termcrbc2) + (zab*terma)/(termcrab2)-(term6*terma)/termss2);
900 term2 = (3.0*xbd*zbd*terma)/(termcrbd22)
901 +(xbd*(xbc*yab-xab*ybc+xbd*(yic-yia)+ybd*(xia-xic)))/(termc*rbd2)
902 +(zbd*zabybc)/(termc*rbd2)
903 +(xbd*zbc*terma)/(termcrbc2*rbd2)
904 +(xbd*zab*terma)/(termcrab2*rbd2)
905 -(xbd*term6*terma)/(2.0*termss*rbd2)
906 -(zbd*term5*terma)/(2.0*termss*rbd2)
907 +(xbc*zbd*terma)/(termcrbc2*rbd2)
908 +(xab*zbd*terma)/(termcrab2*rbd2)
909 -(term5*(xbc*yab-xab*ybc+xbd*(yic-yia)+ybd*(xia-xic)))/termss2
910 +(xbc*(xbc*yab-xab*ybc+xbd*(yic-yia)+ybd*(xia-xic)))/(termcrbc2)
911 +(xab*(xbc*yab-xab*ybc+xbd*(yic-yia)+ybd*(xia-xic)))/(termcrab2)
912 +(zbc*zabybc)/(termcrbc2)
913 +(zab*zabybc)/(termcrab2)
914 -(term6*zabybc)/termss2
915 -(zbc*term5*terma)/(2.0*termss*rbc2)
916 -(zab*term5*terma)/(2.0*termss*rab2)
917 +(3.0*xbc*zbc*terma)/(termcrbc2*rbc2)
918 +(xbc*zab*terma)/(termcrab2*rbc2)
919 +(xab*zbc*terma)/(termcrab2*rbc2)
920 +(3.0*xab*zab*terma)/(termcrab2*rab2)
921 -(term3*terma)/termss2
922 +(3.0*term5*term6*terma)/(terms4)
923 -(xbc*term6*terma)/(2.0*termss*rbc2)
924 -(xab*term6*terma)/(2.0*termss*rab2);
925 term4 = (-(2.0*zbd*terma2)/(termc2*rbd2) - (2.0*(xbc*yab-xab*ybc+xbd*(yic-yia)+ybd*(xia-xic))*terma)/(termc2)
926 +(term6*terma2)/(termc*termss) - (2.0*zbc*terma2)/(termc2*rbc2) - (2.0*zab*terma2)/(termc2*rab2))
927 *( (xbd*terma)/(termc*rbd2) + zabybc/termc
928 -(term5*terma)/termss2 + (xbc*terma)/(termcrbc2) + (xab*terma)/(termcrab2));
929 dedxibzib = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
930
931 term5 = -(2.0*xbc*dot2)/(rrab2rbc22) - (2.0*xiabc*dot)/rab2rbc2 - (2.0*xab*dot2)/(rrab22rbc2);
932 term3 = (8.0*xbc*zbc*dot2)/(rrab2rbc22*rbc2) - (4.0*xbc*zab*dot)/(rrab2rbc22)
933 +(4.0*zbc*dot*xiabc)/(rrab2rbc22) + (4.0*xab*zbc*dot2)/(rab2rbc2*rab2rbc2)
934 -(2.0*zab*xiabc)/(rab2rbc2) - (4.0*xab*zab*dot)/(rrab22rbc2);
935 term1 = ( (yabxbd)/termc - (term1zca)/termss2 - (zbc*terma)/(termcrbc2))
936 *( (xbd*terma)/(termc*rbd2) + zabybc/termc
937 -(term5*terma)/termss2+(xbc*terma)/(termcrbc2) + (xab*terma)/(termcrab2));
938 term2 = (xbd*(yabxbd))/(termc*rbd2)
939 -(xbd*term1zca)/(2.0*termss*rbd2)
940 -(xbd*zbc*terma)/(termcrbc2*rbd2)
941 -(term5*(yabxbd))/termss2
942 +(xbc*(yabxbd))/(termcrbc2)
943 +(xab*(yabxbd))/(termcrab2)
944 +(ybd-yab)/termc
945 -(term1zc*zabybc)/termss2
946 -(zbc*zabybc)/(termcrbc2)
947 +(3.0*term1zc*term5*terma)/(terms4)
948 -(term3*terma)/termss2
949 -(xbc*term1zca)/(2.0*termss*rbc2)
950 -(xab*term1zca)/(2.0*termss*rab2)
951 +(zbc*term5*terma)/(2.0*termss*rbc2)
952 -(3.0*xbc*zbc*terma)/(termcrbc2*rbc2)
953 -(xab*zbc*terma)/(termcrbc2*rab2);
954 term4 = (-(2.0*(yabxbd)*terma)/(termc2) + (term1zca*terma)/(termc*termss)
955 +(2.0*zbc*terma2)/(termc2*rbc2))
956 *( (xbd*terma)/(termc*rbd2) + zabybc/termc
957 -(term5*terma)/termss2 + (xbc*terma)/(termcrbc2) + (xab*terma)/(termcrab2));
958 dedxibzic = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
959
960 term5 = -(2.0*xbc*dot2)/(rrab2rbc22) - (2.0*xiabc*dot)/rab2rbc2 - (2.0*xab*dot2)/(rrab22rbc2);
961 term1 = (-(zbd*terma)/(termc*rbd2) + (xabybc)/termc)*( (xbd*terma)/(termc*rbd2)
962 +zabybc/termc - (term5*terma)/termss2
963 +(xbc*terma)/(termcrbc2) + (xab*terma)/(termcrab2));
964 term2 = -(3.0*xbd*zbd*terma)/(termcrbd22)
965 +(xbd*(xabybc))/(termc*rbd2)
966 -(zbd*zabybc)/(termc*rbd2)
967 +(zbd*term5*terma)/(2.0*termss*rbd2)
968 -(xbc*zbd*terma)/(termcrbc2*rbd2)
969 -(xab*zbd*terma)/(termcrab2*rbd2)
970 -((xabybc)*term5)/termss2
971 +(xbc*(xabybc))/(termcrbc2)
972 +(yab-ybc)/termc
973 +(xab*(xabybc))/(termcrab2);
974 term4 = ( (2.0*zbd*terma2)/(termc2*rbd2) - (2.0*(xabybc)*terma)/(termc2))
975 *( (xbd*terma)/(termc*rbd2) + zabybc/termc
976 -(term5*terma)/termss2 + (xbc*terma)/(termcrbc2) + (xab*terma)/(termcrab2));
977 dedxibzid = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
978
979 term3 = (8.0*xab*xbc*dot)/(rrab2rbc22)- (2.0*xab2)/rab2rbc2 - (8.0*xbc2*dot2)/(rbc2*rrab2rbc22)
980 + (2.0*dot2)/(rrab2rbc22);
981 term1 = term1aa(xbc, ybdzab, terma, term1xc, termc, termss2, termcrbc2);
982 term2 = - (term1xc*(ybdzab))/(termss)
983 - (2.0*xbc*(ybdzab))/(termcrbc2)
984 + (3.0*terma*term1xc*term1xc)/(terms4)
985 - (terma*term3)/termss2
986 + (xbc*term1xc*terma)/(termss*rbc2)
987 + (3.0*xbc2*terma)/(rbc2*rbc2*termc)
988 - terma/(rbc2*termc);
989 term4 = (-(2.0*terma*(ybdzab))/(termc2)
990 +(term1xc*terma2)/(termc*termss)
991 +(2.0*xbc*terma2)/(rbc2*termc2) )
992 *((ybdzab)/termc - (term1xc*terma)/termss2
993 -(xbc*terma)/(rbc2*termc));
994 dedxicxic = ddtdenom*term1*term1 + ddt1denom*term2 - ddt2denom*term4;
995
996
997 term1 = (-(xbd*terma)/(termc*rbd2) + (yabzbc)/termc)*( (ybdzab)/termc
998 -(term1xc*terma)/termss2 - (xbc*terma)/(termcrbc2));
999 term2 = -(xbd*(ybdzab))/(termc*rbd2)
1000 +(xbd*term1xc*terma)/(2.0*termss*rbd2)
1001 +(xbc*xbd*terma)/(rbc2*rbd2*termc)
1002 -((yabzbc)*term1xc)/termss2
1003 -(xbc*(yabzbc))/(rbc2*termc);
1004 term4 = ( (2.0*xbd*terma2)/(termc2*rbd2) - (2.0*(yabzbc)*terma)/(termc2) )
1005 *( (ybdzab)/termc - (term1xc*terma)/termss2 - (xbc*terma)/(rbc2*termc));
1006 dedxicxid = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
1007
1008 term5 = (4.0*xbc*ybc*dot)/(rrab2rbc22) - (4.0*xbc*yab*dot2)/(rab2rbc2*rab2rbc2) - (2.0*xab*ybc)/(rab2rbc2)
1009 + (4.0*xab*yab*dot)/(rrab22rbc2);
1010 term1 = ( (ybdzab)/termc - (term1xc*terma)/termss2 - (xbc*terma)/(termcrbc2))
1011 *( (xbdzbc)/termc - (term1ya*terma)/termss2 - (yab*terma)/(termcrab2));
1012 term2 = -(zbd)/termc
1013 -(term1xc*(xbdzbc))/termss2
1014 -(xbc*(xbdzbc))/(rbc2*termc)
1015 -(term1ya*(ybdzab))/termss2
1016 -(yab*(ybdzab))/(termcrab2)
1017 +(3.0*term1xc*term1ya*terma)/(terms4)
1018 -(term5*terma)/termss2
1019 +(yab*term1xc*terma)/(2.0*rab2*termss)
1020 +(xbc*term1ya*terma)/(2.0*rbc2*termss)
1021 +(xbc*yab*terma)/(rab2*rbc2*termc);
1022 term4 = (-(2.0*(xbdzbc)*terma)/(termc2) + (term1ya*terma2)/(termc*termss)
1023 +(2.0*yab*terma2)/(termc2*rab2))
1024 *( (ybdzab)/termc - (term1xc*terma)/termss2 - (xbc*terma)/(rbc2*termc));
1025 dedxicyia = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
1026
1027 term5 = -(2.0*ybc*dot2)/(rrab2rbc22) - (2.0*yiabc*dot)/rab2rbc2 - (2.0*yab*dot2)/(rrab22rbc2);
1028 term3 = (4.0*yab*xbc*dot2)/(rab2rbc2*rab2rbc2) - (4.0*xab*ybc*dot)/(rrab2rbc22) - (2.0*yiabc*xab)/rab2rbc2
1029 +(4.0*xbc*yiabc*dot)/(rrab22rbc2) - (4.0*xab*yab*dot)/(rrab22rbc2)
1030 +(8.0*xbc*ybc*dot2)/(rrab2rbc22*rbc2);
1031 term1 = ( (ybdzab)/termc - (term1xc*terma)/termss2 - (xbc*terma)/(termcrbc2))
1032 *( (ybd*terma)/(termc*rbd2) + (xab*zbc-xbc*zab+xbd*(zia-zic)+zbd*(xic-xia))/termc
1033 -(term5*terma)/termss2 + (ybc*terma)/(termcrbc2) + (yab*terma)/(termcrab2));
1034 term2 = (ybd*(ybdzab))/(termc*rbd2)
1035 -(ybd*term1xc*terma)/(2.0*termss*rbd2)
1036 -(xbc*ybd*terma)/(rbc2*rbd2*termc)
1037 +(zbd-zab)/termc
1038 -(term1xc*(xab*zbc-xbc*zab+xbd*(zia-zic)+zbd*(xic-xia)))/termss2
1039 -(xbc*(xab*zbc-xbc*zab+xbd*(zia-zic)+zbd*(xic-xia)))/(termcrbc2)
1040 -(term5*(ybdzab))/termss2
1041 +(ybc*(ybdzab))/(termcrbc2)
1042 +(yab*(ybdzab))/(termcrab2)
1043 +(3.0*term5*term1xc*terma)/(terms4)
1044 -(term3*terma)/termss2
1045 -(ybc*term1xc*terma)/(2.0*termss*rbc2)
1046 -(yab*term1xc*terma)/(2.0*termss*rab2)
1047 +(xbc*term5*terma)/(termss*rbc2)
1048 -(yab*xbc*terma)/(termcrab2*rbc2)
1049 -(3.0*xbc*ybc*terma)/(termcrbc2*rbc2);
1050 term4 = (-(2.0*ybd*terma2)/(termc2*rbd2) - (2.0*(xab*zbc-xbc*zab+xbd*(zia-zic)+zbd*(xic-xia))*terma)/(termc2)
1051 +(term5*terma2)/(termc*termss) - (2.0*ybc*terma2)/(termc2*rbc2) - (2.0*yab*terma2)/(termc2*rab2))
1052 *( (ybdzab)/termc - (term1xc*terma)/termss2 - (xbc*terma)/(rbc2*termc));
1053 dedxicyib = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
1054
1055 term5 = (4.0*xbc*yab*dot)/(rrab2rbc22) - (8.0*xbc*ybc*dot2)/(rrab2rbc22*rbc2) + (4.0*xab*ybc*dot)/(rrab2rbc22)
1056 - (2.0*xab*yab)/(rab2rbc2);
1057 term1 = ( (ybdzab)/termc - (term1xc*terma)/termss2 - (xbc*terma)/(termcrbc2))
1058 *( (xabzbd)/termc - (term1yc*terma)/termss2 - (ybc*terma)/(termcrbc2));
1059 term2 = -(term1xc*(xabzbd))/termss2
1060 -(xbc*(xabzbd))/(termcrbc2)
1061 -(term1yc*(ybdzab))/termss2
1062 -(ybc*(ybdzab))/(termcrbc2)
1063 +(3.0*term1xc*term1yc*terma)/(terms4)
1064 -(term5*terma)/termss2
1065 +(ybc*term1xc*terma)/(2.0*rbc2*termss)
1066 +(xbc*term1yc*terma)/(2.0*termss*rbc2)
1067 +(3.0*xbc*ybc*terma)/(termcrbc2*rbc2);
1068 term4 = (-(2.0*(xabzbd)*terma)/(termc2) + (term1yc*terma2)/(termc*termss)
1069 +(2.0*ybc*terma2)/(termc2*rbc2))
1070 *( (ybdzab)/termc - (term1xc*terma)/termss2 - (xbc*terma)/(termcrbc2));
1071 dedxicyic = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
1072
1073 term1 = (-(ybd*terma)/(termc*rbd2) + (xbczab)/termc)*( (ybdzab)/termc
1074 -(term1yc*terma)/termss2 - (xbc*terma)/(termcrbc2));
1075 term2 = -(ybd*(ybdzab))/(termc*rbd2)
1076 +(ybd*term1xc*terma)/(2.0*termss*rbd2)
1077 +(xbc*ybd*terma)/(termcrbc2*rbd2)
1078 -((xbczab)*term1xc)/termss2
1079 -(xbc*(xbczab))/(termcrbc2)
1080 +zab/termc;
1081 term4 = ( (2.0*ybd*terma2)/(termc2*rbd2) - (2.0*(xbczab)*terma)/(termc2))
1082 *( (ybdzab)/termc - (term1xc*terma)/termss2 - (xbc*terma)/(rbc2*termc));
1083 dedxicyid = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
1084
1085 term5 = (4.0*xbc*zbc*dot)/(rrab2rbc22) + (4.0*xab*zab*dot)/(rrab22rbc2) - (2.0*xab*zbc)/rab2rbc2
1086 -(4.0*xbc*zab*dot2)/(rab2rbc2*rab2rbc2);
1087 term1 = ( (ybdzab)/termc - (term1xc*terma)/termss2 - (xbc*terma)/(termcrbc2))
1088 *( (xbcybd)/termc - (term1za*terma)/termss2 - (zab*terma)/(termcrab2));
1089 term2 = -(term1xc*(xbcybd))/termss2
1090 -(xbc*(xbcybd))/(termcrbc2)
1091 +ybd/termc
1092 -(zab*(ybdzab))/(termcrab2)
1093 -(term1za*(ybdzab))/termss2
1094 +(zab*term1xc*terma)/(2.0*rab2*termss)
1095 -(term5*terma)/termss2
1096 +(xbc*zab*terma)/(rab2*rbc2*termc)
1097 +(3.0*term1xc*term1za*terma)/(terms4)
1098 +(xbc*term1za*terma)/(2.0*rbc2*termss);
1099 term4 = (-(2.0*(xbcybd)*terma)/(termc2) + (2.0*zab*terma2)/(termc2*rab2)
1100 +(term1za*terma2)/(termc*termss))
1101 *( (ybdzab)/termc - (term1xc*terma)/termss2 - (xbc*terma)/(rbc2*termc));
1102 dedxiczia = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
1103
1104 term5 = -(2.0*zbc*dot2)/(rrab2rbc22) - (2.0*ziabc*dot)/rab2rbc2 - (2.0*zab*dot2)/(rrab22rbc2);
1105 term3 = (4.0*zab*xbc*dot2)/(rab2rbc2*rab2rbc2) - (4.0*xab*zbc*dot)/(rrab2rbc22) - (2.0*ziabc*xab)/rab2rbc2
1106 +(4.0*xbc*ziabc*dot)/(rrab22rbc2) - (4.0*zab*xab*dot)/(rrab22rbc2)
1107 +(8.0*xbc*zbc*dot2)/(rrab22rbc2*rab2);
1108 term1 = ( (ybdzab)/termc - (term1xc*terma)/termss2 - (xbc*terma)/(termcrbc2))
1109 *( (zbd*terma)/(termc*rbd2) + (xbc*yab-xab*ybc+xbd*(yic-yia)+ybd*(xia-xic))/termc
1110 +(zbc*terma)/(termcrbc2) + (zab*terma)/(termcrab2) - (term5*terma)/termss2);
1111 term2 = (zbd*(ybdzab))/(termc*rbd2)
1112 -(zbd*term1xc*terma)/(2.0*termss*rbd2)
1113 -(xbc*zbd*terma)/(rbc2*rbd2*termc)
1114 -(term1xc*(xbc*yab-xab*ybc+xbd*(yic-yia)+ybd*(xia-xic)))/termss2
1115 -(xbc*(xbc*yab-xab*ybc+xbd*(yic-yia)+ybd*(xia-xic)))/(termcrbc2)
1116 +(yab-ybd)/termc
1117 +(zbc*(ybdzab))/(termcrbc2)
1118 +(zab*(ybdzab))/(termcrab2)
1119 -(term5*(ybdzab))/termss2
1120 -(zbc*term1xc*terma)/(2.0*termss*rbc2)
1121 -(zab*term1xc*terma)/(2.0*termss*rab2)
1122 -(term3*terma)/termss2
1123 -(3.0*xbc*zbc*terma)/(termcrbc2*rbc2)
1124 -(zab*xbc*terma)/(termcrab2*rbc2)
1125 +(3.0*term5*term1xc*terma)/(terms4)
1126 +(xbc*term5*terma)/(termss*rbc2);
1127 term4 = (-(2.0*zbd*terma2)/(termc2*rbd2) - (2.0*(xbc*yab-xab*ybc+xbd*(yic-yia)+ybd*(xia-xic))*terma)/(termc2)
1128 +(term5*terma2)/(termc*termss) - (2.0*zbc*terma2)/(termc2*rbc2) - (2.0*zab*terma2)/(termc2*rab2))
1129 *( (ybdzab)/termc - (term1xc*terma)/termss2 - (xbc*terma)/(rbc2*termc));
1130 dedxiczib = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
1131
1132 term5 = (4.0*xbc*zab*dot)/(rrab2rbc22) + (4.0*xab*zbc*dot)/(rrab2rbc22) - (2.0*xab*zab)/rab2rbc2
1133 - (8.0*xbc*zbc*dot2)/(rbc2*rrab2rbc22);
1134 term1 = ( (ybdzab)/termc - (term1xc*terma)/termss2 - (xbc*terma)/(termcrbc2))
1135 *( (yabxbd)/termc - (term1zca)/termss2 - (zbc*terma)/(termcrbc2));
1136 term2 = -(term1xc*(yabxbd))/termss2
1137 -(xbc*(yabxbd))/(rbc2*termc)
1138 -(term1zc*(ybdzab))/termss2
1139 -(zbc*(ybdzab))/(termcrbc2)
1140 +(3.0*term1zc*term1xc*terma)/(terms4)
1141 -(term5*terma)/(2.0*termss*rbc2)
1142 +(xbc*term1zca)/(2.0*rbc2*termss)
1143 +(zbc*term1xc*terma)/(2.0*rbc2*termss)
1144 +(3.0*xbc*zbc*terma)/(rbc2*rbc2*termc);
1145 term4 = (-(2.0*(yabxbd)*terma)/(termc2) + (term1zca*terma)/(termc*termss)
1146 +(2.0*zbc*terma2)/(rbc2*termc2))
1147 *( (ybdzab)/termc - (term1xc*terma)/termss2 - (xbc*terma)/(rbc2*termc));
1148 dedxiczic = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
1149
1150 term1 = (-(zbd*terma)/(termc*rbd2) + (xabybc)/termc)*( (ybdzab)/termc
1151 -(term1xc*terma)/termss2 - (xbc*terma)/(termcrbc2));
1152 term2 = -(zbd*(ybdzab))/(rbd2*termc)
1153 +(term1xc*zbd*terma)/(2.0*termss*rbd2)
1154 +(xbc*zbd*terma)/(rbc2*rbd2*termc)
1155 -(term1xc*(xabybc))/termss2
1156 -(xbc*(xabybc))/(rbc2*termc)
1157 -yab/termc;
1158 term4 = ( (2.0*zbd*terma2)/(termc2*rbd2) - (2.0*(xabybc)*terma)/(termc2))
1159 *( (ybdzab)/termc - (term1xc*terma)/termss2 - (xbc*terma)/(rbc2*termc));
1160 dedxiczid = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
1161
1162 term1 = -(xbd*terma)/(termc*rbd2) + (yabzbc)/termc;
1163 term2 = (3.0*xbd2*terma)/(termcrbd22) - (2.0*xbd*(yabzbc))/(termc*rbd2)
1164 -(terma)/(termc*rbd2);
1165 term4 = ((2.0*xbd*terma2)/(termc2*rbd2) - (2.0*(yabzbc)*terma)/(termc2))
1166 *(-(xbd*terma)/(termc*rbd2) + (yabzbc)/termc );
1167 dedxidxid = ddtdenom*term1*term1 + ddt1denom*term2 - ddt2denom*term4;
1168
1169
1170 term1 = (-(xbd*terma)/(termc*rbd2)+(yabzbc)/termc)*( (xbdzbc)/termc
1171 -(term1ya*terma)/termss2 - (yab*terma)/(termcrab2));
1172 term2 = -(xbd*(xbdzbc))/(termc*rbd2)
1173 +(xbd*term1ya*terma)/(2.0*termss*rbd2)
1174 +(xbd*yab*terma)/(termcrab2*rbd2)
1175 -(term1ya*(yabzbc))/termss2
1176 +(zbc)/termc
1177 -(yab*(yabzbc))/(termcrab2);
1178 term4 = (-(2.0*(xbdzbc)*terma)/(termc2) + (term1ya*terma2)/(termc*termss)
1179 +(2.0*yab*terma2)/(termc2*rab2))
1180 *( -(xbd*terma)/(termc*rbd2) + (yabzbc)/termc );
1181 dedxidyia = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
1182
1183 term5 = -(2.0*ybc*dot2)/(rrab2rbc22) - (2.0*yiabc*dot)/rab2rbc2 - (2.0*yab*dot2)/(rrab22rbc2);
1184 term1 = (-(xbd*terma)/(termc*rbd2)+(yabzbc)/termc)*( (ybd*terma)/(termc*rbd2)
1185 +(xab*zbc-xbc*zab+xbd*(zia-zic)+zbd*(xic-xia))/termc - (term5*terma)/termss2
1186 +(ybc*terma)/(termcrbc2) + (yab*terma)/(termcrab2));
1187 term2 = -(3.0*xbd*ybd*terma)/(termcrbd22)
1188 +(ybd*(yabzbc))/(termc*rbd2)
1189 -(xbd*(xab*zbc-xbc*zab+xbd*(zia-zic)+zbd*(xic-xia)))/(termc*rbd2)
1190 +(xbd*term5*terma)/(2.0*termss*rbd2)
1191 -(xbd*ybc*terma)/(termcrbc2*rbd2)
1192 -(xbd*yab*terma)/(termcrab2*rbd2)
1193 -(term5*(yabzbc))/termss2
1194 +(ybc*(yabzbc))/(termcrbc2)
1195 +(zab-zbc)/termc
1196 +(yab*(yabzbc))/(termcrab2);
1197 term4 = (-(2.0*ybd*terma2)/(termc2*rbd2) - (2.0*(xab*zbc-xbc*zab+xbd*(zia-zic)+zbd*(xic-xia))*terma)/(termc2)
1198 +(term5*terma2)/(termc*termss) - (2.0*ybc*terma2)/(termc2*rbc2) - (2.0*yab*terma2)/(termc2*rab2))
1199 *(-(xbd*terma)/(termc*rbd2) + (yabzbc)/termc );
1200 dedxidyib = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
1201
1202 term1 = (-(xbd*terma)/(termc*rbd2)+(yabzbc)/termc)*( (xabzbd)/termc
1203 -(term1yc*terma)/termss2 - (ybc*terma)/(termcrbc2));
1204 term2 = -(xbd*(xabzbd))/(termc*rbd2)
1205 +(xbd*term1yc*terma)/(2.0*termss*rbd2)
1206 +(xbd*ybc*terma)/(termcrbc2*rbd2)
1207 -(term1yc*(yabzbc))/termss2
1208 -(ybc*(yabzbc))/(rbc2*termc)
1209 -zab/termc;
1210 term4 = (-(2.0*(xabzbd)*terma)/(termc2) + (term1yc*terma2)/(termc*termss)
1211 +(2.0*ybc*terma2)/(rbc2*termc2))
1212 *(-(xbd*terma)/(termc*rbd2) + (yabzbc)/termc );
1213 dedxidyic = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
1214
1215 term1 = (-(ybd*terma)/(termc*rbd2) + (xbczab)/termc)*( -(xbd*terma)/(termc*rbd2)
1216 +(yabzbc)/termc);
1217 term2 = (3.0*xbd*ybd*terma)/(termcrbd22)
1218 -(xbd*(xbczab))/(termc*rbd2)
1219 -(ybd*(yabzbc))/(termc*rbd2);
1220 term4 = ( (2.0*ybd*terma2)/(termc2*rbd2) - (2.0*(xbczab)*terma)/(termc2))
1221 *(-(xbd*terma)/(termc*rbd2) + (yabzbc)/termc);
1222 dedxidyid = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
1223
1224 term1 = (-(xbd*terma)/(termc*rbd2)+(yabzbc)/termc)*( (xbcybd)/termc
1225 -(zab*terma)/(termcrab2) - (term1za*terma)/termss2);
1226 term2 = -(xbd*(xbcybd))/(termc*rbd2)
1227 +(xbd*zab*terma)/(termcrab2*rbd2)
1228 +(xbd*term1za*terma)/(2.0*termss*rbd2)
1229 -(ybc)/termc
1230 -(zab*(yabzbc))/(termcrab2)
1231 -(term1za*(yabzbc))/termss2;
1232 term4 = (-(2.0*(xbd*ybc-ybd*xbc)*terma)/(termc2) + (term1za*terma2)/(termc*termss)
1233 +(2.0*zab*terma2)/(termc2*rab2))
1234 *(-(xbd*terma)/(termc*rbd2) + (yabzbc)/termc );
1235 dedxidzia = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
1236
1237 term5 = -(2.0*zbc*dot2)/(rrab2rbc22) - (2.0*ziabc*dot)/rab2rbc2 - (2.0*zab*dot2)/(rrab22rbc2);
1238 term1 = (-(xbd*terma)/(termc*rbd2) + (yabzbc)/termc)*( (zbd*terma)/(termc*rbd2)
1239 +(xbc*yab-xab*ybc+xbd*(yic-yia)+ybd*(xia-xic))/termc + (zbc*terma)/(termcrbc2)
1240 +(zab*terma)/(termcrab2) - (term5*terma)/termss2);
1241 term2 = -(3.0*xbd*zbd*terma)/(termcrbd22)
1242 -(xbd*(xbc*yab-xab*ybc+xbd*(yic-yia)+ybd*(xia-xic)))/(termc*rbd2)
1243 +(zbd*(yabzbc))/(termc*rbd2)
1244 -(xbd*zbc*terma)/(termcrbc2*rbd2)
1245 -(xbd*zab*terma)/(termcrab2*rbd2)
1246 +(xbd*term5*terma)/(2.0*termss*rbd2)
1247 +(zbc*(yabzbc))/(termcrbc2)
1248 +(ybc-yab)/termc
1249 +(zab*(yabzbc))/(termcrab2)
1250 -(term5*(yabzbc))/termss2;
1251 term4 = (-(2.0*zbd*terma2)/(termc2*rbd2) - (2.0*(xbc*yab-xab*ybc+xbd*(yic-yia)+ybd*(xia-xic))*terma)/(termc2)
1252 +(term5*terma2)/(termc*termss) - (2.0*zbc*terma2)/(termc2*rbc2) - (2.0*zab*terma2)/(termc2*rab2))
1253 *(-(xbd*terma)/(termc*rbd2) + (yabzbc)/termc );
1254 dedxidzib = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
1255
1256 term1 = (-(xbd*terma)/(termc*rbd2)+(yabzbc)/termc)*( (yabxbd)/termc
1257 -(term1zca)/termss2 - (zbc*terma)/(termcrbc2));
1258 term2 = -(xbd*(yabxbd))/(termc*rbd2)
1259 +(xbd*term1zca)/(2.0*termss*rbd2)
1260 +(xbd*zbc*terma)/(termcrbc2*rbd2)
1261 -(term1zc*(yabzbc))/termss2
1262 -(zbc*(yabzbc))/(rbc2*termc)
1263 +yab/termc;
1264 term4 = (-(2.0*(yabxbd)*terma)/(termc2) + (term1zca*terma)/(termc*termss)
1265 +(2.0*zbc*terma2)/(rbc2*termc2))
1266 *(-(xbd*terma)/(termc*rbd2) + (yabzbc)/termc );
1267 dedxidzic = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
1268
1269 term1 = (-(zbd*terma)/(termc*rbd2) + (xabybc)/termc)*(-(xbd*terma)/(termc*rbd2)
1270 +(yabzbc)/termc);
1271 term2 = (3.0*xbd*zbd*terma)/(termcrbd22)
1272 -(xbd*(ybc*xab-yab*xbc))/(termc*rbd2)
1273 -(zbd*(yabzbc))/(termc*rbd2);
1274 term4 = ( (2.0*zbd*terma2)/(termc2*rbd2) - (2.0*(ybc*xab-yab*xbc)*terma)/(termc2))
1275 *(-(xbd*terma)/(termc*rbd2) + (yabzbc)/termc );
1276 dedxidzid = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
1277
1278 term3 = (8.0*yab*ybc*dot)/(rrab22rbc2)- (2.0*ybc2)/rab2rbc2 - (8.0*yab2*dot2)/(rab2*rrab22rbc2)
1279 + (2.0*dot2)/(rrab22rbc2);
1280 term1 = term1aa(yab, xbdzbc, terma, term1ya, termc, termss2, termcrab2);
1281 term2 = -(term1ya*(xbdzbc))/(termss)
1282 -(2.0*yab*(xbdzbc))/(termcrab2)
1283 +(3.0*terma*term1ya*term1ya)/(terms4)
1284 -(terma*term3)/termss2
1285 +(yab*term1ya*terma)/(termss*rab2)
1286 +(3.0*yab2*terma)/(rab2*termcrab2)
1287 -terma/(termcrab2);
1288 term4 = (-(2.0*terma*(xbdzbc))/(termc2)
1289 +(term1ya*terma2)/(termc*termss)
1290 +(2.0*yab*terma2)/(termc2*rab2) )
1291 *( (xbdzbc)/termc - (term1ya*terma)/termss2
1292 -(yab*terma)/(termcrab2));
1293 dedyiayia = ddtdenom*term1*term1 + ddt1denom*term2 - ddt2denom*term4;
1294
1295 term5 = -(2.0*ybc*dot2)/(rrab2rbc22) - (2.0*yiabc*dot)/rab2rbc2 - (2.0*yab*dot2)/(rrab22rbc2);
1296 term3 = (4.0*yab*ybc*dot2)/(rab2rbc2*rab2rbc2) - (4.0*ybc2*dot2)/(rrab2rbc22) - (2.0*yiabc*ybc)/rab2rbc2
1297 +(4.0*yab*yiabc*dot)/(rrab22rbc2) - (4.0*yab*ybc*dot)/(rrab22rbc2) +(2.0*dot)/rab2rbc2
1298 +(8.0*yab2*dot2)/(rrab22rbc2*rab2) - (2.0*dot2)/(rrab2rbc22);
1299 term1 = ( (xbdzbc)/termc - (term1ya*terma)/termss2 - (yab*terma)/(termcrab2))
1300 *( (ybd*terma)/(termc*rbd2) + (xab*zbc-xbc*zab+xbd*(zia-zic)+zbd*(xic-xia))/termc
1301 -(term5*terma)/termss2 + (ybc*terma)/(termcrbc2) + (yab*terma)/(termcrab2));
1302 term2 = (ybd*(xbdzbc))/(termc*rbd2)
1303 -(ybd*term1ya*terma)/(2.0*termss*rbd2)
1304 -(yab*ybd*terma)/(rab2*rbd2*termc)
1305 -(term5*(xbdzbc))/termss2
1306 +(ybc*(xbdzbc))/(termcrbc2)
1307 +(yab*(xbdzbc))/(termcrab2)
1308 -(term1ya*(xab*zbc-xbc*zab+xbd*(zia-zic)+zbd*(xic-xia)))/termss2
1309 -(yab*(xab*zbc-xbc*zab+xbd*(zia-zic)+zbd*(xic-xia)))/(termcrab2)
1310 +(3.0*term5*term1ya*terma)/(terms4)
1311 -(term3*terma)/termss2
1312 +(yab*term5*terma)/(2.0*termss*rab2)
1313 -(ybc*term1ya*terma)/(2.0*termss*rbc2)
1314 -(yab*term1ya*terma)/(2.0*termss*rab2)
1315 -(yab*ybc*terma)/(termcrab2*rbc2)
1316 -(3.0*yab2*terma)/(termcrab2*rab2)
1317 +terma/(termcrab2);
1318 term4 = (-(2.0*ybd*terma2)/(termc2*rbd2) - (2.0*(xab*zbc-xbc*zab+xbd*(zia-zic)+zbd*(xic-xia))*terma)/(termc2)
1319 +(term5*terma2)/(termc*termss) - (2.0*ybc*terma2)/(termc2*rbc2)
1320 -(2.0*yab*terma2)/(termc2*rab2))
1321 *( (xbdzbc)/termc - (term1ya*terma)/termss2 - (yab*terma)/(termcrab2));
1322 dedyiayib = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
1323
1324 term5 = (4.0*ybc2*dot)/(rrab2rbc22) + (4.0*yab2*dot)/(rrab22rbc2) - (4.0*yab*ybc*dot2)/(rab2rbc2*rab2rbc2)
1325 - (2.0*yab*ybc)/rab2rbc2;
1326 term1 = ( (xabzbd)/termc - (term1yc*terma)/termss2 - (ybc*terma)/(termcrbc2))
1327 *( (xbdzbc)/termc - (term1ya*terma)/termss2 - (yab*terma)/(termcrab2));
1328 term2 = -(term1ya*(xabzbd))/termss2
1329 -(yab*(xabzbd))/(termcrab2)
1330 -(term1yc*(xbdzbc))/termss2
1331 -(ybc*(xbdzbc))/(rbc2*termc)
1332 +(3.0*term1yc*term1ya*terma)/(terms4)
1333 -(term5*terma)/termss2
1334 +(yab*term1yc*terma)/(2.0*termss*rab2)
1335 +(ybc*term1ya*terma)/(2.0*termss*rbc2)
1336 +(yab*ybc*terma)/(rab2*rbc2*termc);
1337 term4 = (-(2.0*(xabzbd)*terma)/(termc2) + (term1yc*terma2)/(termc*termss)
1338 +(2.0*ybc*terma2)/(rbc2*termc2))
1339 *( (xbdzbc)/termc - (term1ya*terma)/termss2 - (yab*terma)/(termcrab2));
1340 dedyiayic = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
1341
1342 term1 = (-(ybd*terma)/(termc*rbd2) + (xbczab)/termc)*( (xbdzbc)/termc
1343 -(term1ya*terma)/termss2 - (yab*terma)/(termcrab2));
1344 term2 = -(ybd*(xbdzbc))/(termc*rbd2)
1345 +(ybd*term1ya*terma)/(2.0*termss*rbd2)
1346 +(yab*ybd*terma)/(rab2*rbd2*termc)
1347 -(term1ya*(xbczab))/termss2
1348 -(yab*(xbczab))/(termcrab2);
1349 term4 = ( (2.0*ybd*terma2)/(termc2*rbd2) - (2.0*(xbczab)*terma)/(termc2))
1350 *( (xbdzbc)/termc - (term1ya*terma)/termss2 - (yab*terma)/(termcrab2));
1351 dedyiayid = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
1352
1353 term5 = (4.0*ybc*zab*dot)/(rrab22rbc2) + (4.0*yab*zbc*dot)/(rrab22rbc2) - (8.0*yab*zab*dot2)/(rrab22rbc2*rab2)
1354 - (2.0*zbc*ybc)/rab2rbc2;
1355 term1 = ( (xbdzbc)/termc - (term1ya*terma)/termss2 -(yab*terma)/(termcrab2))
1356 *( (xbcybd)/termc - (zab*terma)/(termcrab2) - (term1za*terma)/termss2);
1357 term2 = -(term1ya*(ybd*xbc-xbd*ybc))/termss2
1358 -(yab*(ybd*xbc-xbd*ybc))/(termcrab2)
1359 -(zab*(xbdzbc))/(termcrab2)
1360 -(term1za*(xbdzbc))/termss2
1361 +(zab*term1ya*terma)/(2.0*termss*rab2)
1362 +(3.0*yab*zab*terma)/(termcrab2*rab2)
1363 -(term5*terma)/termss2
1364 +(3.0*term1ya*term1za*terma)/(terms4)
1365 +(yab*term1za*terma)/(2.0*termss*rab2);
1366 term4 = (-(2.0*(ybd*xbc-xbd*ybc)*terma)/(termc2) + (2.0*zab*terma2)/(termc2*rab2)
1367 +(term1za*terma2)/(termc*termss))
1368 *( (xbdzbc)/termc - (term1ya*terma)/termss2 - (yab*terma)/(termcrab2));
1369 dedyiazia = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
1370
1371 term5 = -(2.0*zbc*dot2)/(rrab2rbc22) - (2.0*ziabc*dot)/rab2rbc2 - (2.0*zab*dot2)/(rrab22rbc2);
1372 term3 = (4.0*yab*zbc*dot2)/(rab2rbc2*rab2rbc2) - (4.0*ybc*zbc*dot)/(rrab2rbc22) - (2.0*ziabc*ybc)/rab2rbc2
1373 +(4.0*yab*ziabc*dot)/(rrab22rbc2) - (4.0*zab*ybc*dot)/(rrab22rbc2)
1374 +(8.0*yab*zab*dot2)/(rrab22rbc2*rab2);
1375 term1 = ( (xbdzbc)/termc - (term1ya*terma)/termss2 -(yab*terma)/(termcrab2))
1376 *( (zbd*terma)/(termc*rbd2) + (xbc*yab-xab*ybc+xbd*(yic-yia)+ybd*(xia-xic))/termc
1377 +(zbc*terma)/(termcrbc2) + (zab*terma)/(termcrab2) - (term5*terma)/termss2);
1378 term2 = (zbd*(xbdzbc))/(termc*rbd2)
1379 -(term1ya*zbd*terma)/(2.0*termss*rbd2)
1380 -(yab*zbd*terma)/(termcrab2*rbd2)
1381 -(term1ya*(xbc*yab-xab*ybc+xbd*(yic-yia)+ybd*(xia-xic)))/termss2
1382 -(yab*(xbc*yab-xab*ybc+xbd*(yic-yia)+ybd*(xia-xic)))/(termcrab2)
1383 +(xbc-xbd)/termc
1384 +(zbc*(xbdzbc))/(termcrbc2)
1385 +(zab*(xbdzbc))/(termcrab2)
1386 -(term5*(xbdzbc))/termss2
1387 -(zbc*term1ya*terma)/(2.0*termss*rbc2)
1388 -(zab*term1ya*terma)/(2.0*termss*rab2)
1389 -(yab*zbc*terma)/(termcrab2*rbc2)
1390 -(3.0*yab*zab*terma)/(termcrab2*rab2)
1391 -(term3*terma)/termss2
1392 +(3.0*term1ya*term5*terma)/(terms4)
1393 +(yab*term5*terma)/(2.0*termss*rab2);
1394 term4 = (-(2.0*zbd*terma2)/(termc2*rbd2) - (2.0*(xbc*yab-xab*ybc+xbd*(yic-yia)+ybd*(xia-xic))*terma)/(termc2)
1395 -(2.0*zbc*terma2)/(termc2*rbc2) - (2.0*zab*terma2)/(termc2*rab2)
1396 +(term5*terma2)/(termc*termss))
1397 *( (xbdzbc)/termc - (term1ya*terma)/termss2 - (yab*terma)/(termcrab2));
1398 dedyiazib = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
1399
1400 term5 = (4.0*ybc*zbc*dot)/(rrab2rbc22) + (4.0*yab*zab*dot)/(rrab22rbc2) - (4.0*yab*zbc*dot2)/(rab2rbc2*rab2rbc2)
1401 - (2.0*zab*ybc)/rab2rbc2;
1402 term1 = ( (yabxbd)/termc - (term1zca)/termss2 - (zbc*terma)/(termcrbc2))
1403 *( (xbdzbc)/termc - (term1ya*terma)/termss2 - (yab*terma)/(termcrab2));
1404 term2 = -(term1ya*(yabxbd))/termss2
1405 -(yab*(yabxbd))/(termcrab2)
1406 + xbd/termc
1407 -(term1zc*(xbdzbc))/termss2
1408 -(zbc*(xbdzbc))/(rbc2*termc)
1409 +(3.0*term1zc*term1ya*terma)/(terms4)
1410 -(term5*terma)/termss2
1411 +(yab*term1zca)/(2.0*termss*rab2)
1412 +(zbc*term1ya*terma)/(2.0*termss*rbc2)
1413 +(yab*zbc*terma)/(rab2*rbc2*termc);
1414 term4 = (-(2.0*(yabxbd)*terma)/(termc2) + (term1zca*terma)/(termc*termss)
1415 +(2.0*zbc*terma2)/(rbc2*termc2))
1416 *( (xbdzbc)/termc - (term1ya*terma)/termss2 - (yab*terma)/(termcrab2));
1417 dedyiazic = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
1418
1419 term1 = (-(zbd*terma)/(termc*rbd2) + (xab*ybc-xbc*yab)/termc)*( (xbdzbc)/termc
1420 -(term1ya*terma)/termss2 - (yab*terma)/(termcrab2));
1421 term2 = -(zbd*(xbdzbc))/(termc*rbd2)
1422 +(zbd*term1ya*terma)/(2.0*termss*rbd2)
1423 +(yab*zbd*terma)/(rab2*rbd2*termc)
1424 -(term1ya*(xabybc))/termss2
1425 -(yab*(xabybc))/(termcrab2)
1426 - xbc/termc;
1427 term4 = ( (2.0*zbd*terma2)/(termc2*rbd2) - (2.0*(xabybc)*terma)/(termc2))
1428 *( (xbdzbc)/termc - (term1ya*terma)/termss2 - (yab*terma)/(termcrab2));
1429 dedyiazid = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
1430
1431 term5 = -(2.0*ybc*dot2)/(rrab2rbc22) - (2.0*yiabc*dot)/rab2rbc2 - (2.0*yab*dot2)/(rrab22rbc2);
1432 term3 = -(8.0*ybc2*dot2)/(rrab2rbc22*rbc2)
1433 -(8.0*yiabc*ybc*dot)/(rrab2rbc22) + (2.0*dot2)/(rrab2rbc22)
1434 -(8.0*yab*ybc*dot2)/(rab2rbc2*rab2rbc2) - (8.0*yab*yiabc)/(rab2rbc2)
1435 -(4.0*dot)/rab2rbc2 - (8.0*yab2*dot2)/(rrab22rbc2) + (2.0*dot2)/(rrab22rbc2)
1436 -(2.0*yiabc*yiabc)/rab2rbc2;
1437 term1 = (ybd*terma)/(termc*rbd2) + xabzbc/termc
1438 -(term5*terma)/termss2 + (ybc*terma)/(termcrbc2) + (yab*terma)/(termcrab2);
1439 term2 = (3.0*ybd2*terma)/(termcrbd22)
1440 +(2.0*ybd*xabzbc)/(termc*rbd2)
1441 -(term5*ybd*terma)/(termss*rbd2)
1442 +(2.0*ybc*ybd*terma)/(termc*rbd2*rbc2)
1443 +(2.0*yab*ybd*terma)/(termc*rbd2*rab2)
1444 -terma/(termc*rbd2)
1445 -(term5*xabzbc)/(termss)
1446 +(2.0*ybc*xabzbc)/(termcrbc2)
1447 +(2.0*yab*xabzbc)/(termcrab2)
1448 +(3.0*term5*term5*terma)/(terms4)
1449 -(term3*terma)/termss2
1450 -(ybc*term5*terma)/(termss*rbc2)
1451 -(yab*term5*terma)/(termss*rab2)
1452 +(3.0*ybc2*terma)/(termcrbc2*rbc2)
1453 +(2.0*yab*ybc*terma)/(termcrab2*rbc2)
1454 +(3.0*yab2*terma)/(termcrab2*rab2)
1455 -terma/(termcrab2) - terma/(termcrbc2);
1456 term4 = ( -(2.0*ybd*terma2)/(termc2*rbd2)
1457 -(2.0*xabzbc*terma)/(termc2)
1458 +(term5*terma2)/(termc*termss) - (2.0*ybc*terma2)/(termc2*rbc2)
1459 -(2.0*yab*terma2)/(termc2*rab2))
1460 *( (ybd*terma)/(termc*rbd2) + xabzbc/termc
1461 +(ybc*terma)/(termcrbc2) + (yab*terma)/(termcrab2) - (term5*terma)/termss2);
1462 dedyibyib = ddtdenom*term1*term1 + ddt1denom*term2 - ddt2denom*term4;
1463
1464 term3 = (8.0*ybc2*dot2)/(rrab2rbc22*rbc2) - (4.0*yab*ybc*dot)/(rrab2rbc22)
1465 +(4.0*ybc*dot*yiabc)/(rrab2rbc22) + (4.0*yab*ybc*dot2)/(rab2rbc2*rab2rbc2)
1466 -(2.0*dot2)/(rrab2rbc22) - (2.0*yab*yiabc)/rab2rbc2 - (4.0*yab2*dot)/(rrab22rbc2)
1467 +(2.0*dot)/rab2rbc2;
1468 term5 = -(2.0*ybc*dot2)/(rrab2rbc22) - (2.0*yiabc*dot)/rab2rbc2 - (2.0*yab*dot2)/(rrab22rbc2);
1469 term1 = ( (xabzbd)/termc - (term1yc*terma)/termss2 - (ybc*terma)/(termcrbc2))
1470 *( (ybd*terma)/(termc*rbd2) + xabzbc/termc
1471 -(term5*terma)/termss2 + (ybc*terma)/(termcrbc2) + (yab*terma)/(termcrab2));
1472 term2 = (ybd*(xabzbd))/(termc*rbd2)
1473 -(ybd*term1yc*terma)/(2.0*termss*rbd2)
1474 -(ybc*ybd*terma)/(termcrbc2*rbd2)
1475 -(term5*(xabzbd))/termss2
1476 +(ybc*(xabzbd))/(termcrbc2)
1477 +(yab*(xabzbd))/(termcrab2)
1478 -(term1yc*xabzbc)/termss2
1479 -(ybc*xabzbc)/(termcrbc2)
1480 +(3.0*term1yc*term5*terma)/(terms4)
1481 -(term3*terma)/termss2
1482 -(ybc*term1yc*terma)/(2.0*termss*rbc2)
1483 -(yab*term1yc*terma)/(2.0*termss*rab2)
1484 +(ybc*term5*terma)/(2.0*termss*rbc2)
1485 -(3.0*ybc2*terma)/(termcrbc2*rbc2)
1486 -(yab*ybc*terma)/(termcrbc2*rab2)
1487 +(terma)/(termcrbc2);
1488 term4 = (-(2.0*(xabzbd)*terma)/(termc2) + (term1yc*terma2)/(termc*termss)
1489 +(2.0*ybc*terma2)/(termc2*rbc2))
1490 *( (ybd*terma)/(termc*rbd2) + xabzbc/termc
1491 +(ybc*terma)/(termcrbc2) + (yab*terma)/(termcrab2) - (term5*terma)/termss2);
1492 dedyibyic = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
1493
1494 term5 = -(2.0*ybc*dot2)/(rrab2rbc22) - (2.0*yiabc*dot)/rab2rbc2 - (2.0*yab*dot2)/(rrab22rbc2);
1495 term1 = (-(ybd*terma)/(termc*rbd2) + (xbczab)/termc )*( (ybd*terma)/(termc*rbd2)
1496 +xabzbc/termc
1497 -(term5*terma)/termss2 + (ybc*terma)/(termcrbc2) + (yab*terma)/(termcrab2));
1498 term2 = -(3.0*ybd2*terma)/(termcrbd22)
1499 +(ybd*(xbczab))/(termc*rbd2)
1500 -(ybd*xabzbc)/(termc*rbd2)
1501 +(ybd*term5*terma)/(2.0*termss*rbd2)
1502 -(ybc*ybd*terma)/(termcrbc2*rbd2)
1503 -(yab*ybd*terma)/(termcrab2*rbd2)
1504 +terma/(termc*rbd2)
1505 -(term5*(xbczab))/termss2
1506 +(ybc*(xbczab))/(termcrbc2)
1507 +(yab*(xbczab))/(termcrab2);
1508 term4 = ( (2.0*ybd*terma2)/(termc2*rbd2) - (2.0*(xbczab))/(termc2))
1509 *( (ybd*terma)/(termc*rbd2) + xabzbc/termc
1510 +(ybc*terma)/(termcrbc2) + (yab*terma)/(termcrab2) - (term5*terma)/termss2);
1511 dedyibyid = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
1512
1513 term5 = -(2.0*ybc*dot2)/(rrab2rbc22) - (2.0*yiabc*dot)/rab2rbc2 - (2.0*yab*dot2)/(rrab22rbc2);
1514 term3 = (4.0*zab*ybc*dot2)/(rab2rbc2*rab2rbc2) - (4.0*zbc*ybc*dot)/(rrab2rbc22) - (2.0*yiabc*zbc)/rab2rbc2
1515 +(4.0*zab*yiabc*dot)/(rrab22rbc2) - (4.0*yab*zbc*dot)/(rrab22rbc2)
1516 +(8.0*zab*yab*dot2)/(rrab22rbc2*rab2);
1517 term1 = ( (ybd*terma)/(termc*rbd2) + xabzbc/termc
1518 -(term5*terma)/termss2 + (ybc*terma)/(termcrbc2) + (yab*terma)/(termcrab2))
1519 *( (xbcybd)/termc - (zab*terma)/(termcrab2) - (term1za*terma)/termss2);
1520 term2 = (ybd*(xbcybd))/(termc*rbd2)
1521 -(ybd*zab*terma)/(termcrab2*rbd2)
1522 -(ybd*term1za*terma)/(2.0*termss*rbd2)
1523 -(term5*(xbcybd))/termss2
1524 +(ybc*(xbcybd))/(termcrbc2)
1525 +(yab*(xbcybd))/(termcrab2)
1526 +(xbd-xbc)/termc
1527 -(zab*xabzbc)/(termcrab2)
1528 -(term1za*xabzbc)/termss2
1529 +(zab*term5*terma)/(2.0*termss*rab2)
1530 -(ybc*zab*terma)/(termcrab2*rbc2)
1531 -(3.0*yab*zab*terma)/(termcrab2*rab2)
1532 -(term3*terma)/termss2
1533 +(3.0*term5*term1za*terma)/(terms4)
1534 -(ybc*term1za*terma)/(2.0*termss*rbc2)
1535 -(yab*term1za*terma)/(2.0*termss*rab2);
1536 term4 = (-(2.0*(xbcybd)*terma)/(termc2) + (2.0*zab*terma2)/(termc2*rab2)
1537 +(term1za*terma2)/(termc*termss))
1538 *( (ybd*terma)/(termc*rbd2) + xabzbc/termc
1539 -(term5*terma)/termss2 + (ybc*terma)/(termcrbc2) + (yab*terma)/(termcrab2));
1540 dedyibzia = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
1541
1542 term5 = -(2.0*ybc*dot2)/(rrab2rbc22) - (2.0*yiabc*dot)/rab2rbc2 - (2.0*yab*dot2)/(rrab22rbc2);
1543 term6 = -(2.0*zbc*dot2)/(rrab2rbc22) - (2.0*ziabc*dot)/rab2rbc2 - (2.0*zab*dot2)/(rrab22rbc2);
1544 term3 = -(8.0*ybc*zbc*dot2)/(rrab2rbc22*rbc2) - (4.0*ybc*ziabc*dot)/(rrab2rbc22)
1545 -(4.0*zbc*dot*yiabc)/(rrab2rbc22) -(4.0*ybc*zab*dot2)/(rab2rbc2*rab2rbc2)
1546 -(4.0*yab*zbc*dot2)/(rab2rbc2*rab2rbc2) - (2.0*yiabc*ziabc)/rab2rbc2
1547 -(4.0*zab*dot*yiabc)/(rrab22rbc2) - (4.0*yab*dot*ziabc)/(rrab22rbc2)
1548 -(8.0*yab*zab*dot2)/(rrab22rbc2*rab2);
1549 term1 = ( (ybd*terma)/(termc*rbd2) + xabzbc/termc
1550 -(term5*terma)/termss2 + (ybc*terma)/(termcrbc2) + (yab*terma)/(termcrab2))
1551 *( (zbd*terma)/(termc*rbd2) + (yab*xbc-xab*ybc+xbd*(yic-yia)+ybd*(xia-xic))/termc
1552 +(zbc*terma)/(termcrbc2) + (zab*terma)/(termcrab2) - (term6*terma)/termss2);
1553 term2 = (3.0*ybd*zbd*terma)/(termcrbd22)
1554 +(ybd*(yab*xbc-xab*ybc+xbd*(yic-yia)+ybd*(xia-xic)))/(termc*rbd2)
1555 +(zbd*xabzbc)/(termc*rbd2)
1556 +(ybd*zbc*terma)/(termc*rbd2*rbc2)
1557 +(ybd*zab*terma)/(termc*rbd2*rab2)
1558 -(ybd*term6*terma)/(2.0*termss*rbd2)
1559 -(zbd*term5*terma)/(2.0*termss*rbd2)
1560 +(ybc*zbd*terma)/(termcrbc2*rbd2)
1561 +(yab*zbd*terma)/(termcrab2*rbd2)
1562 -(term5*(yab*xbc-xab*ybc+xbd*(yic-yia)+ybd*(xia-xic)))/termss2
1563 +(ybc*(yab*xbc-xab*ybc+xbd*(yic-yia)+ybd*(xia-xic)))/(termcrbc2)
1564 +(yab*(yab*xbc-xab*ybc+xbd*(yic-yia)+ybd*(xia-xic)))/(termcrab2)
1565 +(zbc*xabzbc)/(termcrbc2)
1566 +(zab*xabzbc)/(termcrab2)
1567 -(term6*xabzbc)/termss2
1568 -(zbc*term5*terma)/(2.0*termss*rbc2)
1569 -(zab*term5*terma)/(2.0*termss*rab2)
1570 +(3.0*ybc*zbc*terma)/(termcrbc2*rbc2)
1571 +(ybc*zab*terma)/(termcrbc2*rab2)
1572 +(yab*zbc*terma)/(termcrbc2*rab2)
1573 +(3.0*yab*zab*terma)/(termcrab2*rab2)
1574 -(term3*terma)/termss2
1575 +(3.0*term5*term6*terma)/(terms4)
1576 -(ybc*term6*terma)/(2.0*termss*rbc2)
1577 -(yab*term6*terma)/(2.0*termss*rab2);
1578 term4 = (-(2.0*zbd*terma2)/(termc2) - (2.0*(yab*xbc-xab*ybc+xbd*(yic-yia)+ybd*(xia-xic))*terma)/(termc2)
1579 -(2.0*zbc*terma2)/(termc2*rbc2) - (2.0*zab*terma2)/(termc2*rab2)
1580 +(term6*terma2)/(termc*termss))
1581 *( (ybd*terma)/(termc*rbd2) + xabzbc/termc
1582 -(term5*terma)/termss2 + (ybc*terma)/(termcrbc2) + (yab*terma)/(termcrab2));
1583 dedyibzib = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
1584
1585 term5 = -(2.0*ybc*dot2)/(rrab2rbc22) - (2.0*yiabc*dot)/rab2rbc2 - (2.0*yab*dot2)/(rrab22rbc2);
1586 term3 = (4.0*yab*zbc*dot2)/(rab2rbc2*rab2rbc2) - (4.0*yab*zab*dot)/(rrab2rbc22) - (2.0*yiabc*zab)/rab2rbc2
1587 +(4.0*zbc*yiabc*dot)/(rrab2rbc22) - (4.0*zab*ybc*dot)/(rrab2rbc22)
1588 +(8.0*zbc*ybc*dot2)/(rrab2rbc22*rbc2);
1589 term1 = ( (xbd*yab-ybd*xab)/termc - (term1zca)/termss2 - (zbc*terma)/(termcrbc2))
1590 *( (ybd*terma)/(termc*rbd2) + xabzbc/termc
1591 -(term5*terma)/termss2 + (ybc*terma)/(termcrbc2) + (yab*terma)/(termcrab2));
1592 term2 = (ybd*(yabxbd))/(termc*rbd2)
1593 -(ybd*term1zca)/(2.0*termss*rbd2)
1594 -(ybd*zbc*terma)/(termcrbc2*rbd2)
1595 -(term5*(yabxbd))/termss2
1596 +(ybc*(yabxbd))/(termcrbc2)
1597 +(yab*(yabxbd))/(termcrab2)
1598 +(xab-xbd)/termc
1599 -(term1zc*xabzbc)/termss2
1600 -(zbc*xabzbc)/(termcrbc2)
1601 +(3.0*term5*term1zca)/(terms4)
1602 -(term3*terma)/termss2
1603 -(ybc*term1zca)/(2.0*termss*rbc2)
1604 -(yab*term1zca)/(2.0*termss*rab2)
1605 +(zbc*term5*terma)/(2.0*termss*rbc2)
1606 -(3.0*ybc*zbc*terma)/(termcrbc2*rbc2)
1607 -(zbc*yab*terma)/(termcrab2*rbc2);
1608 term4 = (-(2.0*(yabxbd)*terma)/(termc2) + (2.0*zbc*terma2)/(termc2*rbc2)
1609 +(term1zca*terma)/(termc*termss))
1610 *( (ybd*terma)/(termc*rbd2) + xabzbc/termc
1611 -(term5*terma)/termss2 + (ybc*terma)/(termcrbc2) + (yab*terma)/(termcrab2));
1612 dedyibzic = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
1613
1614 term5 = -(2.0*ybc*dot2)/(rrab2rbc22) - (2.0*yiabc*dot)/rab2rbc2 - (2.0*yab*dot2)/(rrab22rbc2);
1615 term1 = (-(zbd*terma)/(termc*rbd2) + (xabybc)/termc)*((ybd*terma)/(termc*rbd2)
1616 +xabzbc/termc - (term5*terma)/termss2
1617 +(ybc*terma)/(termcrbc2) + (yab*terma)/(termcrab2));
1618 term2 = -(3.0*ybd*zbd*terma)/(termcrbd22)
1619 +(ybd*(xabybc))/(termc*rbd2)
1620 -(zbd*xabzbc)/(termc*rbd2)
1621 +(term5*zbd*terma)/(2.0*termss*rbd2)
1622 -(ybc*zbd*terma)/(termcrbc2*rbd2)
1623 -(yab*zbd*terma)/(termcrab2*rbd2)
1624 -(term5*(xabybc))/termss2
1625 +(ybc*(xabybc))/(termcrbc2)
1626 +(yab*(xabybc))/(termcrab2)
1627 +(xbc-xab)/termc;
1628 term4 = ( (2.0*zbd*terma2)/(termc2*rbd2) - (2.0*(xabybc)*terma)/(termc2))
1629 *( (ybd*terma)/(termc*rbd2) + xabzbc/termc
1630 -(term5*terma)/termss2 + (ybc*terma)/(termcrbc2) + (yab*terma)/(termcrab2));
1631 dedyibzid = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
1632
1633 term3 = (8.0*yab*ybc*dot)/(rrab2rbc22)- (2.0*yab2)/rab2rbc2 - (8.0*ybc2*dot2)/(rbc2*rrab2rbc22)
1634 + (2.0*dot2)/(rrab2rbc22);
1635 term1 = term1aa(ybc, xabzbd, terma, term1yc, termc, termss2, termcrbc2);
1636 term2 = -(term1yc*(xabzbd))/(termss)
1637 -(2.0*ybc*(xabzbd))/(termcrbc2)
1638 +(3.0*terma*term1yc*term1yc)/(terms4)
1639 -(terma*term3)/termss2
1640 +(ybc*term1yc*terma)/(termss*rbc2)
1641 +(3.0*ybc2*terma)/(rbc2*rbc2*termc) - terma/(rbc2*termc);
1642 term4 = (-(2.0*terma*(xabzbd))/(termc2)
1643 +(term1yc*terma2)/(termc*termss)
1644 +(2.0*ybc*terma2)/(rbc2*termc2) )
1645 *( (xabzbd)/termc - (term1yc*terma)/termss2
1646 -(ybc*terma)/(rbc2*termc));
1647 dedyicyic = ddtdenom*term1*term1 + ddt1denom*term2 - ddt2denom*term4;
1648
1649 term1 = (-(ybd*terma)/(termc*rbd2) + (xbczab)/termc)*( (xabzbd)/termc
1650 -(term1yc*terma)/termss2 - (ybc*terma)/(termcrbc2));
1651 term2 = -(ybd*(xabzbd))/(termc*rbd2)
1652 +(ybd*term1yc*terma)/(2.0*termss*rbd2)
1653 +(ybc*ybd*terma)/(rbc2*rbd2*termc)
1654 -(term1yc*(xbczab))/termss2
1655 -(ybc*(xbczab))/(rbc2*termc);
1656 term4 = ( (2.0*ybd*terma2)/(termc2*rbd2) - (2.0*(xbczab)*terma)/(termc2))
1657 *( (xabzbd)/termc - (term1yc*terma)/termss2 - (ybc*terma)/(termcrab2));
1658 dedyicyid = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
1659
1660 term5 = (4.0*ybc*zbc*dot)/(rrab2rbc22) + (4.0*yab*zab*dot)/(rrab22rbc2) - (4.0*ybc*zab*dot2)/(rab2rbc2*rab2rbc2)
1661 - (2.0*zbc*yab)/rab2rbc2;
1662 term1 = ( (xabzbd)/termc - (term1yc*terma)/termss2 - (ybc*terma)/(termcrbc2))
1663 *( (xbcybd)/termc - (zab*terma)/(termcrbc2) - (term1za*terma)/termss2);
1664 term2 = -(term1yc*(ybd*xbc-xbd*ybc))/termss2
1665 -(ybc*(ybd*xbc-xbd*ybc))/(rbc2*termc)
1666 - xbd/(termc)
1667 -(zab*(xabzbd))/(termcrab2)
1668 -(term1za*(xabzbd))/termss2
1669 +(zab*term1yc*terma)/(2.0*termss*rab2)
1670 +(ybc*zab*terma)/(termcrab2*rab2)
1671 -(term5*terma)/termss2
1672 +(ybc*zab*terma)/(termcrab2*rbc2)
1673 +(3.0*term1yc*term1za*terma)/(terms4)
1674 +(ybc*term1za*terma)/(2.0*termss*rab2);
1675 term4 = (-(2.0*(ybd*xbc-xbd*ybc)*terma)/(termc2) + (2.0*zab*terma2)/(termc2*rab2)
1676 +(term1za*terma2)/(termc*termss))
1677 *( (xabzbd)/termc - (term1yc*terma)/termss2 - (ybc*terma)/(rbc2*termc));
1678 dedyiczia = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
1679
1680 term5 = -(2.0*zbc*dot2)/(rrab2rbc22) - (2.0*ziabc*dot)/rab2rbc2 - (2.0*zab*dot2)/(rrab22rbc2);
1681 term3 = (8.0*ybc*zbc*dot2)/(rrab2rbc22*rbc2) + (4.0*ybc*ziabc*dot)/(rrab2rbc22)
1682 -(4.0*yab*zbc*dot)/(rrab2rbc22) + (4.0*zab*ybc*dot2)/(rab2rbc2*rab2rbc2)
1683 -(4.0*yab*zab*dot)/(rrab2rbc22) - (2.0*ziabc*yab)/rab2rbc2;
1684 term1 = ( (xabzbd)/termc - (term1yc*terma)/termss2 - (ybc*terma)/(termcrbc2))
1685 *( (zbd*terma)/(termc*rbd2) + (xbc*yab-xab*ybc+xbd*(yic-yia)+ybd*(xia-xic))/termc
1686 +(zbc*terma)/(termcrbc2) + (zab*terma)/(termcrab2) - (term5*terma)/termss2);
1687 term2 = (zbd*(xabzbd))/(termc*rbd2)
1688 -(term1yc*zbd*terma)/(2.0*termss*rbd2)
1689 -(ybc*zbd*terma)/(termcrbc2*rbd2)
1690 -(term1yc*(xbc*yab-xab*ybc+xbd*(yic-yia)+ybd*(xia-xic)))/termss2
1691 -(ybc*(xbc*yab-xab*ybc+xbd*(yic-yia)+ybd*(xia-xic)))/(termcrab2)
1692 +(xbd-xab)/termc
1693 +(zbc*(xabzbd))/(termcrbc2)
1694 +(zab*(xabzbd))/(termcrab2)
1695 -(term5*(xabzbd))/termss2
1696 -(zbc*term1yc*terma)/(2.0*termss*rbc2)
1697 -(zab*term1yc*terma)/(2.0*termss*rab2)
1698 -(term3*terma)/termss2
1699 -(3.0*ybc*zbc*terma)/(termcrbc2*rbc2)
1700 -(ybc*zab*terma)/(termcrab2*rbc2)
1701 +(3.0*term1yc*term5*terma)/(terms4)
1702 +(ybc*term5*terma)/(2.0*termss*rab2);
1703 term4 = (-(2.0*zbd*terma2)/(termc2*rbd2) - (2.0*(xbc*yab-xab*ybc+xbd*(yic-yia)+ybd*(xia-xic))*terma)/(termc2)
1704 -(2.0*zbc*terma2)/(termc2*rbc2) - (2.0*zab*terma2)/(termc2*rab2)
1705 +(term5*terma2)/(termc*termss))
1706 *( (xabzbd)/termc - (term1yc*terma)/termss2 - (ybc*terma)/(termcrbc2));
1707 dedyiczib = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
1708
1709 term5 = (4.0*ybc*zab*dot)/(rrab2rbc22) + (4.0*yab*zbc*dot)/(rrab2rbc22) - (8.0*ybc*zbc*dot2)/(rrab2rbc22*rbc2)
1710 - (2.0*zab*yab)/rab2rbc2;
1711 term1 = ( (xabzbd)/termc - (term1yc*terma)/termss2 - (ybc*terma)/(termcrbc2))
1712 *( (yabxbd)/termc - (term1zca)/termss2 - (zbc*terma)/(termcrbc2));
1713 term2 = -(term1yc*(yabxbd))/termss2
1714 -(ybc*(yabxbd))/(rbc2*termc)
1715 -(term1zc*(xabzbd))/termss2
1716 -(zbc*(xabzbd))/(rbc2*termc)
1717 +(3.0*term1zc*term1yc*terma)/(terms4)
1718 -(term5*terma)/termss2
1719 +(ybc*term1zca)/(2.0*termss*rbc2)
1720 +(zbc*term1yc*terma)/(2.0*termss*rbc2)
1721 +(3.0*ybc*zbc*terma)/(rbc2*rbc2*termc);
1722 term4 = (-(2.0*(yabxbd)*terma)/(termc2) + (term1zca*terma)/(termc*termss)
1723 +(2.0*zbc*terma2)/(rbc2*termc2))
1724 *( (xabzbd)/termc - (term1yc*terma)/termss2 - (ybc*terma)/(rbc2*termc));
1725 dedyiczic = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
1726
1727 term1 = ( -(zbd*terma)/(termc*rbd2) + (xab*ybc-xbc*yab)/termc)*( (xabzbd)/termc
1728 -(term1yc*terma)/termss2 - (ybc*terma)/(termcrbc2));
1729 term2 = -(zbd*(xabzbd))/(termc*rbd2)
1730 +(zbd*term1yc*terma)/(2.0*termss*rbd2)
1731 +(ybc*zbd*terma)/(rbc2*rbd2*termc)
1732 -(term1yc*(xabybc))/termss2
1733 -(ybc*(xabybc))/(rbc2*termc) + xab/termc;
1734 term4 = ( (2.0*zbd*terma2)/(termc2*rbd2) - (2.0*(xabybc)*terma)/(termc2))
1735 *( (xabzbd)/termc - (term1yc*terma)/termss2 - (ybc*terma)/(rbc2*termc));
1736 dedyiczid = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
1737
1738 term1 = -(ybd*terma)/(termc*rbd2) + (xbczab)/termc;
1739 term2 = (3.0*ybd2*terma)/(termcrbd22) - (2.0*ybd*(xbczab))/(termc*rbd2)
1740 -(terma)/(termc*rbd2);
1741 term4 = ( (2.0*ybd*terma2)/(termc2*rbd2) - (2.0*(xbczab)*terma)/(termc2))
1742 *(-(ybd*terma)/(termc*rbd2) + (xbczab)/termc);
1743 dedyidyid = ddtdenom*term1*term1 + ddt1denom*term2 - ddt2denom*term4;
1744
1745 term1 = (-(ybd*terma)/(termc*rbd2) + (xbczab)/termc)*((xbcybd)/termc
1746 -(zab*terma)/(termcrab2) - (term1za*terma)/termss2);
1747 term2 = -(ybd*(xbcybd))/(termc*rbd2) + (ybd*zab*terma)/(rab2*rbd2*termc)
1748 +(ybd*term1za*terma)/(2.0*termss*rbd2) + xbc/termc
1749 -(zab*(xbczab))/(termcrab2)
1750 -((xbczab)*term1za)/termss2;
1751 term4 = (-(2.0*(xbcybd)*terma)/(termc2) + (2.0*zab*terma2)/(termc2*rab2)
1752 +(term1za*terma2)/(termc*termss))
1753 *(-(ybd*terma)/(termc*rbd2) + (xbczab)/termc ) ;
1754 dedyidzia = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
1755
1756 term5 = -(2.0*zbc*dot2)/(rrab2rbc22) - (2.0*ziabc*dot)/rab2rbc2 - (2.0*zab*dot2)/(rrab22rbc2);
1757 term1 = ( -(ybd*terma)/(termc*rbd2) + (xbczab)/termc)*( (zbd*terma)/(termc*rbd2)
1758 +(xbc*yab-xab*ybc+xbd*(yic-yia)+ybd*(xia-xic))/termc + (zbc*terma)/(termcrbc2) + (zab*terma)/(termcrab2)
1759 -(term5*terma)/termss2 );
1760 term2 = -(3.0*ybd*zbd*terma)/(termcrbd22)
1761 -(ybd*(xbc*yab-xab*ybc+xbd*(yic-yia)+ybd*(xia-xic)))/(termc*rbd2)
1762 +(zbd*(xbczab))/(termc*rbd2)
1763 -(ybd*zbc*terma)/(termcrbc2*rbd2)
1764 -(ybd*zab*terma)/(termcrab2*rbd2)
1765 +(ybd*term5*terma)/(2.0*termss*rbd2)
1766 +(zbc*(xbczab))/(termcrbc2)
1767 +(zab*(xbczab))/(termcrab2)
1768 +(xab-xbc)/termc
1769 -(term5*(xbczab))/termss2;
1770 term4 = (-(2.0*zbd*terma2)/(termc2*rbd2)
1771 -(2.0*terma*(xbc*yab-xab*ybc+xbd*(yic-yia)+ybd*(xia-xic)))/(termc2)
1772 -(2.0*zbc*terma2)/(termc2*rbc2) - (2.0*zab*terma2)/(termc2*rab2)
1773 +(term5*terma2)/(termc*termss*sine))
1774 *(-(ybd*terma)/(termc*rbd2) + (xbczab)/termc );
1775 dedyidzib = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
1776
1777 term1 = ( -(ybd*terma)/(termc*rbd2) + (xbczab)/termc)*((yabxbd)/termc
1778 -(term1zca)/termss2 - (zbc*terma)/(termcrbc2) );
1779 term2 = -(ybd*(yabxbd))/(termc*rbd2)
1780 +(ybd*term1zca)/(2.0*termss*rbd2)
1781 +(ybd*zbc*terma)/(rbc2*rbd2*termc)
1782 -((xbczab)*term1zc)/termss2
1783 -(zbc*(xbczab))/(termcrbc2)
1784 -xab/termc ;
1785 term4 = (-(2.0*(yabxbd)*terma)/(termc2) + (term1zca*terma)/(termc*termss)
1786 +(2.0*zbc*terma2)/(termc2*rbc2))
1787 *(-(ybd*terma)/(termc*rbd2) + (xbczab)/termc );
1788 dedyidzic = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
1789
1790 term1 = ( -(zbd*terma)/(termc*rbd2) + (xabybc)/termc)*(-(ybd*terma)/(termc*rbd2)
1791 +(xbczab)/termc);
1792 term2 = (3.0*ybd*zbd*terma)/(termcrbd22) - (ybd*(xabybc))/(termc*rbd2)
1793 -(zbd*(xbczab))/(termc*rbd2);
1794 term4 = ((2.0*zbd*terma2)/(termc2*rbd2) - (2.0*(xabybc)*terma)/(termc2))
1795 *(-(ybd*terma)/(termc*rbd2) + (xbczab)/termc );
1796 dedyidzid = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
1797
1798 term3 = (8.0*zab*zbc*dot)/(rrab22rbc2)- (2.0*zbc2)/rab2rbc2 - (8.0*zab2*dot2)/(rab2*rrab22rbc2)
1799 + (2.0*dot2)/(rrab22rbc2);
1800 term1 = term1aa(zab, xbcybd, terma, term1za, termc, termss2, termcrab2);
1801 term2 = -(2.0*zab*(xbcybd))/(termcrab2)
1802 -(term1za*(xbcybd))/(termss)
1803 -(terma)/(termcrab2)
1804 +(3.0*zab2*terma)/(rab2*termcrab2)
1805 +(zab*term1za*terma)/(termss*rab2)
1806 +(3.0*terma*term1za*term1za)/(terms4)
1807 -(term3*terma)/termss2;
1808 term4 = ( -(2.0*terma*(xbcybd))/(termc2)
1809 +(term1za*terma2)/(termc*termss)
1810 +(2.0*zab*terma2)/(termc2*rab2) )
1811 *( (xbcybd)/termc - (term1za*terma)/termss2
1812 -(zab*terma)/(termcrab2));
1813 dedziazia = ddtdenom*term1*term1 + ddt1denom*term2 - ddt2denom*term4;
1814
1815 term5 = -(2.0*zbc*dot2)/(rrab2rbc22) - (2.0*ziabc*dot)/rab2rbc2 - (2.0*zab*dot2)/(rrab22rbc2);
1816 term3 = (4.0*zab*zbc*dot2)/(rab2rbc2*rab2rbc2) - (4.0*zbc2*dot)/(rrab2rbc22) - (2.0*ziabc*zbc)/rab2rbc2
1817 +(4.0*zab*ziabc*dot)/(rrab22rbc2) - (4.0*zab*zbc*dot)/(rrab22rbc2)
1818 +(8.0*zab2*dot2)/(rrab22rbc2*rab2) + (2.0*dot)/rab2rbc2 - (2.0*dot2)/(rrab22rbc2);
1819 term1 = ( (zbd*terma)/(termc*rbd2) + (xbc*yab-xab*ybc+xbd*(yic-yia)+ybd*(xia-xic))/termc
1820 +(zbc*terma)/(termcrbc2) + (zab*terma)/(termcrab2) - (term5*terma)/termss2)
1821 *( (xbcybd)/termc - (zab*terma)/(termcrab2) - (term1za*terma)/termss2);
1822 term2 = (zbd*(xbcybd))/(termc*rbd2)
1823 -(zab*zbd*terma)/(rab2*rbd2*termc)
1824 -(zbd*term1za*terma)/(2.0*termss*rbd2)
1825 +(zbc*(xbcybd))/(termcrbc2)
1826 -(zab*(xbc*yab-xab*ybc+xbd*(yic-yia)+ybd*(xia-xic)))/(termcrab2)
1827 +(zab*(xbcybd))/(termcrab2)
1828 -(term5*(xbcybd))/termss2
1829 -(term1za*(xbc*yab-xab*ybc+xbd*(yic-yia)+ybd*(xia-xic)))/termss2
1830 -(zab*zbc*terma)/(termcrab2*rbc2)
1831 +(terma)/(termcrab2)
1832 -(3.0*zab2*terma)/(termcrab2*rab2)
1833 +(zab*term5*terma)/(2.0*termss*rab2)
1834 -(zbc*term1za*terma)/(2.0*termss*rbc2)
1835 -(zab*term1za*terma)/(2.0*termss*rab2)
1836 +(3.0*term5*term1za*terma)/(terms4)
1837 -(term3*terma)/termss2;
1838 term4 = (-(2.0*zbd*terma2)/(termc2*rbd2) - (2.0*(xbc*yab-xab*ybc+xbd*(yic-yia)+ybd*(xia-xic))*terma)/(termc2)
1839 +(term5*terma2)/(termc*termss) - (2.0*zbc*terma2)/(termc2*rbc2) - (2.0*zab*terma2)/(termc2*rab2))
1840 *( (xbcybd)/termc - (term1za*terma)/termss2
1841 -(zab*terma)/(termcrab2));
1842 dedziazib = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
1843
1844 term3 = (4.0*zbc2*dot)/(rab2rbc2*rbd2) - (4.0*zab*zbc*dot2)/(rab2rbc2*rab2rbc2) - (2.0*zab*zbc)/rab2rbc2
1845 - (2.0*dot)/rab2rbc2 + (4.0*zab2*dot)/(rrab22rbc2);
1846 term1 = ( (yabxbd)/termc - (term1zca)/termss2 - (zbc*terma)/(termcrbc2))
1847 *( (xbcybd)/termc - (zab*terma)/(termcrab2) - (term1za*terma)/termss2);
1848 term2 = -((xbcybd)*term1zc)/termss2
1849 -(zbc*(xbcybd))/(termcrbc2)
1850 -(zab*(yabxbd))/(termcrab2)
1851 -(term1za*(yabxbd))/termss2
1852 +(zab*term1zca)/(2.0*termss*rab2)
1853 -(term3*terma)/termss2
1854 +(zab*zbc*terma)/(termcrab2*rbc2)
1855 +(3.0*term1zc*term1za*terma)/(terms4)
1856 +(zbc*term1za*terma)/(2.0*termss*rbc2);
1857 term4 = (-(2.0*(yabxbd)*terma)/(termc2) + (term1zca*terma)/(termc*termss)
1858 +(2.0*zbc*terma2)/(termc2*rbc2))
1859 *( (xbcybd)/termc - (zab*terma)/(termcrab2) - (term1za*terma)/termss2);
1860 dedziazic = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
1861
1862 term1 = (-(zbd*terma)/(termc*rbd2) + (xabybc)/termc)*( (xbcybd)/termc
1863 -(zab*terma)/(termcrab2) - (term1za*terma)/termss2 );
1864 term2 = -(zbd*(xbcybd))/(termc*rbd2)
1865 +(zab*zbd*terma)/(termcrab2*rbd2)
1866 +(zbd*term1za*terma)/(2.0*termss*rbd2)
1867 -(zab*(xabybc))/(termcrab2)
1868 -((xabybc)*term1za)/termss2;
1869 term4 = ( (2.0*zbd*terma2)/(termc2*rbd2) - (2.0*(xabybc)*terma)/(termc2))
1870 *( (xbcybd)/termc - (zab*terma)/(termcrab2) - (term1za*terma)/termss2);
1871 dedziazid = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
1872
1873 term5 = -(2.0*zbc*dot2)/(rrab2rbc22) - (2.0*ziabc*dot)/rab2rbc2 - (2.0*zab*dot2)/(rrab22rbc2);
1874 term3 = -(8.0*zbc2*dot2)/(rrab2rbc22*rbc2)
1875 -(8.0*ziabc*zbc*dot)/(rrab2rbc22) + (2.0*dot2)/(rrab2rbc22)
1876 -(8.0*zab*zbc*dot2)/(rab2rbc2*rab2rbc2) - (8.0*zab*ziabc)/(rab2rbc2)
1877 -(4.0*dot)/rab2rbc2 - (8.0*zab2*dot2)/(rrab22rbc2) + (2.0*dot2)/(rrab22rbc2)
1878 -(2.0*ziabc*ziabc)/rab2rbc2;
1879 term1 = (zbd*terma)/(termc*rbd2) + yabxbc/termc
1880 +(zbc*terma)/(termcrbc2) + (zab*terma)/(termcrab2) - (term5*terma)/termss2;
1881 term2 = (3.0*zbd2*terma)/(termcrbd22)
1882 +(2.0*zbd*(yab*xbc-xab*ybc+xbd*(ybc-yab)+ybd*(xia-xic)))/(termc*rbd2)
1883 -terma/(termc*rbd2)
1884 +(2.0*zbc*zbd*terma)/(termc*rbd2*rbc2)
1885 +(2.0*zab*zbd*terma)/(termc*rbd2*rab2)
1886 -(term5*zbd*terma)/(termss*rbd2)
1887 +(2.0*zbc*(yab*xbc-xab*ybc+xbd*(ybc-yab)+ybd*(xia-xic)))/(termcrbc2)
1888 +(2.0*zab*(yab*xbc-xab*ybc+xbd*(ybc-yab)+ybd*(xia-xic)))/(termcrab2)
1889 -(term5*(yab*xbc-xab*ybc+xbd*(ybc-yab)+ybd*(xia-xic)))/(termss)
1890 +(3.0*zbc2*terma)/(termcrbc2*rbc2)
1891 -terma/(termcrbc2)
1892 +(2.0*zab*zbc*terma)/(termcrab2*rbc2)
1893 -terma/(termcrab2)
1894 +(3.0*zab2*terma)/(termcrab2*rab2)
1895 -(term5*zbc*terma)/(termcrbc2*sine)
1896 -(zab*term5*terma)/(termss*rab2)
1897 +(3.0*term5*term5*terma)/(terms4)
1898 -(term3*terma)/termss2;
1899 term4 = (-(2.0*zbd*terma2)/(termc2*rbd2) - (2.0*(yab*xbc-xab*ybc+xbd*(ybc-yab)+ybd*(xia-xic))*terma)/(termc2)
1900 -(2.0*zbc*terma2)/(termc2*rbc2) - (2.0*zab*terma2)/(termc2*rab2)
1901 +(term5*terma2)/(termc*termss))
1902 *( (zbd*terma)/(termc*rbd2) + (yab*xbc-xab*ybc+xbd*(ybc-yab)+ybd*(xia-xic))/termc
1903 +(zbc*terma)/(termcrbc2) + (zab*terma)/(termcrab2) - (term5*terma));
1904 dedzibzib = ddtdenom*term1*term1 + ddt1denom*term2 - ddt2denom*term4;
1905
1906 term3 = (8.0*zbc2*dot2)/(rrab2rbc22*rbc2) - (4.0*zab*zbc*dot)/(rrab2rbc22)
1907 +(4.0*ziabc*zbc*dot)/(rrab2rbc22) - (2.0*dot2)/(rrab2rbc22)
1908 +(4.0*zab*zbc*dot2)/(rab2rbc2*rab2rbc2) - (2.0*zab*ziabc)/(rab2rbc2)
1909 +(2.0*dot)/rab2rbc2 - (4.0*zab2*dot)/(rrab22rbc2);
1910 term5 = -(2.0*zbc*dot2)/(rrab2rbc22) - (2.0*ziabc*dot)/rab2rbc2 - (2.0*zab*dot2)/(rrab22rbc2);
1911 term1 = ( (yabxbd)/termc - (term1zca)/termss2 - (zbc*terma)/(termcrbc2))
1912 *( (zbd*terma)/(termc*rbd2) + (yab*xbc-xab*ybc+xbd*(yic-yia)+ybd*(xia-xic))/termc
1913 + (zbc*terma)/(termcrbc2) +(zab*terma)/(termcrab2) - (term5*terma)/termss2 );
1914 term2 = (zbd*(yabxbd))/(termc*rbd2)
1915 -(zbd*term1zca)/(2.0*termss*rbd2)
1916 -(zbc*zbd*terma)/(termcrbc2*rbd2)
1917 -(term1zc*(yab*xbc-xab*ybc+xbd*(yic-yia)+ybd*(xia-xic)))/termss2
1918 +(zbc*(yabxbd))/(termcrbc2)
1919 -(zbc*(yab*xbc-xab*ybc+xbd*(yic-yia)+ybd*(xia-xic)))/(termcrbc2)
1920 +(zab*(yabxbd))/(termcrab2)
1921 -(term5*(yabxbd))/termss2
1922 -(zbc*term1zca)/(2.0*termss*rbc2)
1923 -(zab*term1zca)/(2.0*termss*rab2)
1924 -(term3*terma)/termss2
1925 -(3.0*zbc2*terma)/(termcrbc2*rbc2)
1926 +terma/(termcrbc2)
1927 -(zab*zbc*terma)/(termcrab2*rbc2)
1928 +(3.0*term1zc*term5*terma)/(terms4)
1929 +(zbc*term5*terma)/(2.0*termss*rbc2);
1930 term4 = (-(2.0*(yabxbd)*terma)/(termc2) + (term1zca*terma)/(termc*termss)
1931 +(2.0*zbc*terma2)/(termc2*rbc2))
1932 *( (zbd*terma)/(termc*rbd2) + (yab*xbc-xab*ybc+xbd*(yic-yia)+ybd*(xia-xic))/termc
1933 +(zbc*terma)/(termcrbc2) + (zab*terma)/(termcrab2) - (term5*terma)/termss2);
1934 dedzibzic = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
1935
1936 term5 = -(2.0*zbc*dot2)/(rrab2rbc22) - (2.0*ziabc*dot)/rab2rbc2 - (2.0*zab*dot2)/(rrab22rbc2);
1937 term1 = ( -(zbd*terma)/(termc*rbd2) + (xabybc)/termc)*( (zbd*terma)/(termc*rbd2)
1938 +(yab*xbc-xab*ybc+xbd*(yic-yia)+ybd*(xia-xic))/termc + (zbc*terma)/(termcrbc2)
1939 +(zab*terma)/(termcrab2) - (term5*terma)/termss2 );
1940 term2 = -(3.0*zbd2*terma)/(termcrbd22)
1941 +(zbd*(xabybc))/(termc*rbd2)
1942 -(zbd*(yab*xbc-xab*ybc+xbd*(yic-yia)+ybd*(xia-xic)))/(termc*rbd2)
1943 +terma/(termc*rbd2)
1944 -(zbc*zbd*terma)/(termcrbc2*rbd2)
1945 -(zab*zbd*terma)/(termcrab2*rbd2)
1946 +(term5*zbd*terma)/(2.0*termss*rbd2)
1947 +(zbc*(xabybc))/(termcrbc2)
1948 +(zab*(xabybc))/(termcrab2)
1949 -(term5*(xabybc))/termss2;
1950 term4 = ((2.0*zbd*terma2)/(termc2*rbd2) - (2.0*(xabybc)*terma)/(termc2))
1951 *((zbd*terma)/(termc*rbd2) + (yab*xbc-xab*ybc+xbd*(yic-yia)+ybd*(xia-xic))/termc
1952 +(zbc*terma)/(termcrbc2) +(zab*terma)/(termcrab2) - (term5*terma)/termss2);
1953 dedzibzid = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
1954
1955 term1 = term1aa(zbc, yabxbd, terma, term1zc, termc, termss2, termcrbc2);
1956 term3 = (8.0*zab*zbc*dot)/(rrab2rbc22)- (2.0*zab2)/rab2rbc2 - (8.0*zbc2*dot2)/(rbc2*rrab2rbc22)
1957 + (2.0*dot2)/(rrab2rbc22);
1958 term2 = - (term1zc*(yabxbd))/(termss)
1959 - (2.0*zbc*(yabxbd))/(termcrbc2)
1960 + (3.0*terma*term1zc*term1zc)/(terms4)
1961 - (terma*term3)/termss2
1962 + (zbc*term1zca)/(termss*rbc2)
1963 + (3.0*zbc2*terma)/(rbc2*rbc2*termc)
1964 - terma/(rbc2*termc);
1965 term4 = ( - (2.0*terma*(yabxbd))/(termc2)
1966 + (term1zca*terma)/(termc*termss)
1967 + (2.0*zbc*terma2)/(rbc2*termc2) )
1968 *( (yabxbd)/termc - (term1zca)/termss2
1969 - (zbc*terma)/(rbc2*termc));
1970 dedziczic = ddtdenom*term1*term1 + ddt1denom*term2 - ddt2denom*term4;
1971
1972 term1 = (-(zbd*terma)/(termc*rbd2) + (xabybc)/termc)*( (yabxbd)/termc
1973 -(term1zca)/termss2 - (zbc*terma)/(termcrbc2));
1974 term2 = -(zbd*(yabxbd))/(rbd2*termc) + (term1zc*zbd*terma)/(2.0*termss*rbd2)
1975 +(zbc*zbd*terma)/(rbc2*rbd2*termc) - (term1zc*(xabybc))/termss2
1976 -(zbc*(xabybc))/(termcrbc2);
1977 term4 = ( (2.0*zbd*terma2)/(termc2*rbd2) - (2.0*(xabybc)*terma)/(termc2))
1978 *( (yabxbd)/termc - (term1zca)/termss2 - (zbc*terma)/(rbc2*termc));
1979 dedziczid = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
1980
1981 term1 = -(zbd*terma)/(termc*rbd2) + (xabybc)/termc;
1982 term2 = (3.0*zbd2*terma)/(termcrbd22) - (2.0*(xabybc)*zbd)/(termc*rbd2)
1983 -(terma)/(termc*rbd2);
1984 term4 = ((2.0*zbd*terma2)/(termc2*rbd2) - (2.0*(xabybc)*terma)/(termc2))
1985 *( -(zbd*terma)/(termc*rbd2) + (xabybc)/termc );
1986 dedzidzid = ddtdenom*term1*term1 + ddt1denom*term2 - ddt2denom*term4;
1987
1988 if (iatom == ia)
1989 {
1990 hess.hessx[ia][0] += dedxiaxia ;
1991 hess.hessx[ia][1] += dedxiayia ;
1992 hess.hessx[ia][2] += dedxiazia ;
1993
1994 hess.hessy[ia][0] += dedxiayia ;
1995 hess.hessy[ia][1] += dedyiayia ;
1996 hess.hessy[ia][2] += dedyiazia ;
1997
1998 hess.hessz[ia][0] += dedxiazia ;
1999 hess.hessz[ia][1] += dedyiazia ;
2000 hess.hessz[ia][2] += dedziazia ;
2001
2002 hess.hessx[ib][0] += dedxiaxib ;
2003 hess.hessx[ib][1] += dedxiayib ;
2004 hess.hessx[ib][2] += dedxiazib ;
2005
2006 hess.hessy[ib][0] += dedxibyia ;
2007 hess.hessy[ib][1] += dedyiayib ;
2008 hess.hessy[ib][2] += dedyiazib ;
2009
2010 hess.hessz[ib][0] += dedxibzia ;
2011 hess.hessz[ib][1] += dedyibzia ;
2012 hess.hessz[ib][2] += dedziazib ;
2013
2014 hess.hessx[ic][0] += dedxiaxic ;
2015 hess.hessy[ic][0] += dedxicyia ;
2016 hess.hessz[ic][0] += dedxiczia ;
2017
2018 hess.hessx[ic][1] += dedxiayic ;
2019 hess.hessy[ic][1] += dedyiayic ;
2020 hess.hessz[ic][1] += dedyiczia ;
2021
2022 hess.hessx[ic][2] += dedxiazic ;
2023 hess.hessy[ic][2] += dedyiazic ;
2024 hess.hessz[ic][2] += dedziazic ;
2025
2026 hess.hessx[id][0] += dedxiaxid ;
2027 hess.hessy[id][0] += dedxidyia ;
2028 hess.hessz[id][0] += dedxidzia ;
2029 hess.hessx[id][1] += dedxiayid ;
2030 hess.hessy[id][1] += dedyiayid ;
2031 hess.hessz[id][1] += dedyidzia ;
2032 hess.hessx[id][2] += dedxiazid ;
2033 hess.hessy[id][2] += dedyiazid ;
2034 hess.hessz[id][2] += dedziazid ;
2035 }else if (iatom == ib)
2036 {
2037 hess.hessx[ib][0] += dedxibxib ;
2038 hess.hessy[ib][0] += dedxibyib ;
2039 hess.hessz[ib][0] += dedxibzib ;
2040 hess.hessx[ib][1] += dedxibyib ;
2041 hess.hessy[ib][1] += dedyibyib ;
2042 hess.hessz[ib][1] += dedyibzib ;
2043 hess.hessx[ib][2] += dedxibzib ;
2044 hess.hessy[ib][2] += dedyibzib ;
2045 hess.hessz[ib][2] += dedzibzib ;
2046
2047 hess.hessx[ia][0] += dedxiaxib ;
2048 hess.hessy[ia][0] += dedxiayib ;
2049 hess.hessz[ia][0] += dedxiazib ;
2050 hess.hessx[ia][1] += dedxibyia ;
2051 hess.hessy[ia][1] += dedyiayib ;
2052 hess.hessz[ia][1] += dedyiazib ;
2053 hess.hessx[ia][2] += dedxibzia ;
2054 hess.hessy[ia][2] += dedyibzia ;
2055 hess.hessz[ia][2] += dedziazib ;
2056
2057 hess.hessx[ic][0] += dedxibxic ;
2058 hess.hessy[ic][0] += dedxicyib ;
2059 hess.hessz[ic][0] += dedxiczib ;
2060
2061 hess.hessx[ic][1] += dedxibyic ;
2062 hess.hessy[ic][1] += dedyibyic ;
2063 hess.hessz[ic][1] += dedyiczib ;
2064
2065 hess.hessx[ic][2] += dedxibzic ;
2066 hess.hessy[ic][2] += dedyibzic ;
2067 hess.hessz[ic][2] += dedzibzic ;
2068
2069 hess.hessx[id][0] += dedxibxid ;
2070 hess.hessy[id][0] += dedxidyib ;
2071 hess.hessz[id][0] += dedxidzib ;
2072
2073 hess.hessx[id][1] += dedxibyid ;
2074 hess.hessy[id][1] += dedyibyid ;
2075 hess.hessz[id][1] += dedyidzib ;
2076
2077 hess.hessx[id][2] += dedxibzid ;
2078 hess.hessy[id][2] += dedyibzid ;
2079 hess.hessz[id][2] += dedzibzid ;
2080 }else if (iatom == ic)
2081 {
2082 hess.hessx[ic][0] += dedxicxic ;
2083 hess.hessy[ic][0] += dedxicyic ;
2084 hess.hessz[ic][0] += dedxiczic ;
2085 hess.hessx[ic][1] += dedxicyic ;
2086 hess.hessy[ic][1] += dedyicyic ;
2087 hess.hessz[ic][1] += dedyiczic ;
2088 hess.hessx[ic][2] += dedxiczic ;
2089 hess.hessy[ic][2] += dedyiczic ;
2090 hess.hessz[ic][2] += dedziczic ;
2091 hess.hessx[ia][0] += dedxiaxic ;
2092 hess.hessy[ia][0] += dedxiayic ;
2093 hess.hessz[ia][0] += dedxiazic ;
2094 hess.hessx[ia][1] += dedxicyia ;
2095 hess.hessy[ia][1] += dedyiayic ;
2096 hess.hessz[ia][1] += dedyiazic ;
2097 hess.hessx[ia][2] += dedxiczia ;
2098 hess.hessy[ia][2] += dedyiczia ;
2099 hess.hessz[ia][2] += dedziazic ;
2100 hess.hessx[ib][0] += dedxibxic ;
2101 hess.hessy[ib][0] += dedxibyic ;
2102 hess.hessz[ib][0] += dedxibzic ;
2103 hess.hessx[ib][1] += dedxicyib ;
2104 hess.hessy[ib][1] += dedyibyic ;
2105 hess.hessz[ib][1] += dedyibzic ;
2106 hess.hessx[ib][2] += dedxiczib ;
2107 hess.hessy[ib][2] += dedyiczib ;
2108 hess.hessz[ib][2] += dedzibzic ;
2109 hess.hessx[id][0] += dedxicxid ;
2110 hess.hessy[id][0] += dedxidyic ;
2111 hess.hessz[id][0] += dedxidzic ;
2112 hess.hessx[id][1] += dedxicyid ;
2113 hess.hessy[id][1] += dedyicyid ;
2114 hess.hessz[id][1] += dedyidzic ;
2115 hess.hessx[id][2] += dedxiczid ;
2116 hess.hessy[id][2] += dedyiczid ;
2117 hess.hessz[id][2] += dedziczid ;
2118 }else if (iatom == id)
2119 {
2120 hess.hessx[id][0] += dedxidxid ;
2121 hess.hessy[id][0] += dedxidyid ;
2122 hess.hessz[id][0] += dedxidzid ;
2123
2124 hess.hessx[id][1] += dedxidyid ;
2125 hess.hessy[id][1] += dedyidyid ;
2126 hess.hessz[id][1] += dedyidzid ;
2127
2128 hess.hessx[id][2] += dedxidzid ;
2129 hess.hessy[id][2] += dedyidzid ;
2130 hess.hessz[id][2] += dedzidzid ;
2131
2132 hess.hessx[ia][0] += dedxiaxid ;
2133 hess.hessy[ia][0] += dedxiayid ;
2134 hess.hessz[ia][0] += dedxiazid ;
2135 hess.hessx[ia][1] += dedxidyia ;
2136 hess.hessy[ia][1] += dedyiayid ;
2137 hess.hessz[ia][1] += dedyiazid ;
2138 hess.hessx[ia][2] += dedxidzia ;
2139 hess.hessy[ia][2] += dedyidzia ;
2140 hess.hessz[ia][2] += dedziazid ;
2141
2142 hess.hessx[ib][0] += dedxibxid ;
2143 hess.hessy[ib][0] += dedxibyid ;
2144 hess.hessz[ib][0] += dedxibzid ;
2145 hess.hessx[ib][1] += dedxidyib ;
2146 hess.hessy[ib][1] += dedyibyid ;
2147 hess.hessz[ib][1] += dedyibzid ;
2148 hess.hessx[ib][2] += dedxidzib ;
2149 hess.hessy[ib][2] += dedyidzib ;
2150 hess.hessz[ib][2] += dedzibzid ;
2151
2152 hess.hessx[ic][0] += dedxicxid ;
2153 hess.hessy[ic][0] += dedxicyid ;
2154 hess.hessz[ic][0] += dedxiczid ;
2155 hess.hessx[ic][1] += dedxidyic ;
2156 hess.hessy[ic][1] += dedyicyid ;
2157 hess.hessz[ic][1] += dedyiczid ;
2158 hess.hessx[ic][2] += dedxidzic ;
2159 hess.hessy[ic][2] += dedyidzic ;
2160 hess.hessz[ic][2] += dedziczid ;
2161 }
2162
2163
2164 }
2165
2166 }
2167 }
2168 }
2169 }