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root/freemol/trunk/src/mengine/src/eobpw.c
Revision: 105
Committed: Fri Feb 20 21:01:21 2009 UTC (12 years, 4 months ago) by gilbertke
File size: 137155 byte(s)
Log Message:
add job_contro.h
Line File contents
1 #define EXTERN extern
2
3 #include "pcwin.h"
4
5
6 EXTERN struct t_minim_values {
7 int iprint, ndc, nconst;
8 float dielc;
9 } minim_values;
10
11 double term1aa (double,double,double,double,double, double, double);
12
13 void eopbend_wilson(int nang,int **,int *use,double *x,double *y,double *z,int *angin,float *copb,double *eopb);
14 void eopbend_wilson1(int natom,int nang,int **,int *use,double *x,double *y,double *z,int *angin,float *copb,double *eopb,double **deopb);
15 void eopbend_wilson2(int i,int nang,int **,int *use,double *x,double *y,double *z,int *angin,float *copb,
16 float **hessx,float **hessy,float **hessz);
17 // ============================
18 void eopbend_wilson(int nang,int **i13,int *use,double *x,double *y,double *z,int *angin,float *copb,double *eopb)
19 {
20 int i,ia,ib,ic,id;
21 double e,angle,dot,cosine;
22 double dt,dt2;
23 double xia,yia,zia;
24 double xib,yib,zib;
25 double xic,yic,zic;
26 double xid,yid,zid;
27 double xab,yab,zab,rab2,rab;
28 double xbc,ybc,zbc,rbc2,rbc;
29 double xbd,ybd,zbd,rbd2,rbd;
30 double sine;
31
32 *eopb = 0.0;
33
34 if (minim_values.iprint)
35 {
36 fprintf(pcmlogfile,"\nWilson Out of Plane Bending Terms\n");
37 fprintf(pcmlogfile," At1 At2 At3 At4 Angle Oopconst Eoop\n");
38 }
39
40 for (i=0; i < nang; i++)
41 {
42 if (angin[i] == TRUE)
43 {
44 ia = i13[i][0];
45 ib = i13[i][1];
46 ic = i13[i][2];
47 id = i13[i][3];
48 if (use[ia] || use[ib] || use[ic] || use[id])
49 {
50 xia = x[ia];
51 yia = y[ia];
52 zia = z[ia];
53 xib = x[ib];
54 yib = y[ib];
55 zib = z[ib];
56 xic = x[ic];
57 yic = y[ic];
58 zic = z[ic];
59 xid = x[id];
60 yid = y[id];
61 zid = z[id];
62
63 xab = xia - xib;
64 yab = yia - yib;
65 zab = zia - zib;
66 rab2 = (xab*xab+yab*yab+zab*zab);
67 rab = sqrt(rab2);
68
69 xbc = xic - xib;
70 ybc = yic - yib;
71 zbc = zic - zib;
72 rbc2 = xbc*xbc+ybc*ybc+zbc*zbc;
73 rbc = sqrt(rbc2);
74
75 if (rab2 != 0.0 && rbc2 != 0.0)
76 {
77 dot = xab*xbc + yab*ybc + zab*zbc;
78 cosine = dot /(rab*rbc);
79 if (cosine < -1.0)
80 cosine = -1.0;
81 if (cosine > 1.0)
82 cosine = 1.0;
83 sine = sqrt(1.00-cosine*cosine);
84
85 xbd = x[id] - x[ib];
86 ybd = y[id] - y[ib];
87 zbd = z[id] - z[ib];
88 rbd2 = xbd*xbd+ybd*ybd+zbd*zbd;
89 rbd = sqrt(rbd2);
90
91 cosine = ( xbd*(yab*zbc-zab*ybc) + ybd*(zab*xbc-xab*zbc) + zbd*(xab*ybc-yab*xbc))/((rab*rbc*rbd)*sine);
92
93 angle = radian * asin(cosine);
94 dt = angle;
95 dt2 = dt * dt;
96 e = units.angunit * copb[i] * dt2;
97 *eopb += e;
98 if (minim_values.iprint)
99 fprintf(pcmlogfile,"Oop: %-4d- %-4d- %-4d- %-4d %-8.3f %-8.3f = %-8.4f\n",ia,ib,ic,id,
100 angle, copb[i],e);
101 }
102
103 }
104 }
105 }
106 }
107 // ===============================
108 void eopbend_wilson1(int natom,int nang,int **i13,int *use,double *x,double *y,double *z,int *angin,float *copb,double *eopb,double **deopb)
109 {
110 int i,ia,ib,ic,id;
111 double e,angle,dot,cosine;
112 double dt,dt2;
113 double xia,yia,zia;
114 double xib,yib,zib;
115 double xic,yic,zic;
116 double xid,yid,zid;
117 double xab,yab,zab,rab2,rab;
118 double xbc,ybc,zbc,rbc2,rbc;
119 double xbd,ybd,zbd,rbd2,rbd;
120 double sine;
121 double deddt, terma, denom,termc;
122 double dedxia, dedxib, dedxic, dedxid;
123 double dedyia, dedyib, dedyic, dedyid;
124 double dedzia, dedzib, dedzic, dedzid;
125
126 *eopb = 0.0;
127 for (i=0; i <= natom; i++)
128 {
129 deopb[i][0] = 0.0;
130 deopb[i][1] = 0.0;
131 deopb[i][2] = 0.0;
132 }
133
134 for (i=0; i < nang; i++)
135 {
136 if (angin[i] == TRUE)
137 {
138 ia = i13[i][0];
139 ib = i13[i][1];
140 ic = i13[i][2];
141 id = i13[i][3];
142 if (use[ia] || use[ib] || use[ic] || use[id])
143 {
144 xia = x[ia];
145 yia = y[ia];
146 zia = z[ia];
147 xib = x[ib];
148 yib = y[ib];
149 zib = z[ib];
150 xic = x[ic];
151 yic = y[ic];
152 zic = z[ic];
153 xid = x[id];
154 yid = y[id];
155 zid = z[id];
156
157 xab = xia - xib;
158 yab = yia - yib;
159 zab = zia - zib;
160 rab2 = (xab*xab+yab*yab+zab*zab);
161 rab = sqrt(rab2);
162
163 xbc = xic - xib;
164 ybc = yic - yib;
165 zbc = zic - zib;
166 rbc2 = xbc*xbc+ybc*ybc+zbc*zbc;
167 rbc = sqrt(rbc2);
168
169 if (rab2 != 0.0 && rbc2 != 0.0)
170 {
171 dot = xab*xbc + yab*ybc + zab*zbc;
172 cosine = dot /(rab*rbc);
173 if (cosine < -1.0)
174 cosine = -1.0;
175 if (cosine > 1.0)
176 cosine = 1.0;
177 sine = sqrt(1.00-cosine*cosine);
178
179 xbd = x[id] - x[ib];
180 ybd = y[id] - y[ib];
181 zbd = z[id] - z[ib];
182 rbd2 = xbd*xbd+ybd*ybd+zbd*zbd;
183 rbd = sqrt(rbd2);
184
185 cosine = ( xbd*(yab*zbc-zab*ybc) + ybd*(zab*xbc-xab*zbc) + zbd*(xab*ybc-yab*xbc))/((rab*rbc*rbd)*sine);
186
187 angle = radian * asin(cosine);
188 dt = angle;
189 dt2 = dt * dt;
190 e = units.angunit * copb[i] * dt2;
191 *eopb += e;
192
193 deddt = 2.0*units.angunit*copb[i]*dt;
194 deddt *= radian;
195
196 terma = xbd*(yab*zbc-zab*ybc) + ybd*(zab*xbc-xab*zbc) + zbd*(xab*ybc - yab*xbc);
197 termc = rab*rbc*rbd*sine;
198 denom = sqrt(1.00 - (terma*terma)/(rab2*rbd2*rbc2*sine*sine));
199
200 dedxia = (-(terma*( (2.0*xab*dot*dot)/(rab2*rab2*rbc2) - (2.0*xbc*dot)/(rab2*rbc2))/(2.0*termc*sine*sine) )
201 - (xab*terma)/(rab2*termc) + (ybc*zbd-ybd*zbc)/termc ) / denom;
202 dedyia = (-(terma*( (2.0*yab*dot*dot)/(rab2*rab2*rbc2) - (2.0*ybc*dot)/(rab2*rbc2))/(2.0*termc*sine*sine) )
203 - (yab*terma)/(rab2*termc) + (zbc*xbd-zbd*xbc)/termc ) / denom;
204 dedzia = (-(terma*( (2.0*zab*dot*dot)/(rab2*rab2*rbc2) - (2.0*zbc*dot)/(rab2*rbc2))/(2.0*termc*sine*sine) )
205 - (zab*terma)/(rab2*termc) + (xbc*ybd-xbd*ybc)/termc ) / denom;
206
207 dedxib = ( (xbd*terma)/(termc*rbd2) + (ybc*zab-yab*zbc+ybd*(zic-zia)+zbd*(yia-yic))/termc
208 +(xbc*terma)/(termc*rbc2) + (xab*terma)/(termc*rab2)
209 -( (-(2.0*xbc*dot*dot)/(rab2*rbc2*rbc2) - (2.0*(2.0*xib-xia-xic)*dot)/(rab2*rbc2)
210 -(2.0*xab*dot*dot)/(rab2*rab2*rbc2))*terma)/(2.0*termc*sine*sine) )/ denom;
211
212 dedyib = ( (ybd*terma)/(termc*rbd2) + (xab*zbc-zab*xbc+xbd*(zab-zbc)+zbd*(xic-xia))/termc
213 +(ybc*terma)/(termc*rbc2) + (yab*terma)/(termc*rab2)
214 -( (-(2.0*ybc*dot*dot)/(rab2*rbc2*rbc2) - (2.0*(2.0*yib-yia-yic)*dot)/(rab2*rbc2)
215 -(2.0*yab*dot*dot)/(rab2*rab2*rbc2))*terma)/(2.0*termc*sine*sine) )/ denom;
216
217 dedzib = ( (zbd*terma)/(termc*rbd2) + (xbc*yab-xab*ybc+xbd*(ybc-yab)+ybd*(xia-xic))/termc
218 +(zbc*terma)/(termc*rbc2) + (zab*terma)/(termc*rab2)
219 -( (-(2.0*zbc*dot*dot)/(rab2*rbc2*rbc2) - (2.0*(2.0*zib-zia-zic)*dot)/(rab2*rbc2)
220 -(2.0*zab*dot*dot)/(rab2*rab2*rbc2))*terma)/(2.0*termc*sine*sine) )/ denom;
221
222 dedxic = (-(terma*( (2.0*xbc*dot*dot)/(rab2*rbc2*rbc2) - (2.0*xab*dot)/(rab2*rbc2) )/(2.0*termc*sine*sine) )
223 - (xbc*terma)/(rbc2*termc) + (zab*ybd-yab*zbd)/termc ) / denom;
224 dedyic = (-(terma*( (2.0*ybc*dot*dot)/(rab2*rbc2*rbc2) - (2.0*yab*dot)/(rab2*rbc2) )/(2.0*termc*sine*sine) )
225 - (ybc*terma)/(rbc2*termc) + (xab*zbd-zab*xbd)/termc ) / denom;
226 dedzic = (-(terma*( (2.0*zbc*dot*dot)/(rab2*rbc2*rbc2) - (2.0*zab*dot)/(rab2*rbc2) )/(2.0*termc*sine*sine) )
227 - (zbc*terma)/(rbc2*termc) + (yab*xbd-xab*ybd)/termc ) / denom;
228
229 dedxid = ( (yab*zbc-zab*ybc)/termc - (xbd*terma)/(rbd2*termc) )/ denom;
230 dedyid = ( (zab*xbc-xab*zbc)/termc - (ybd*terma)/(rbd2*termc) )/ denom;
231 dedzid = ( (xab*ybc-yab*xbc)/termc - (zbd*terma)/(rbd2*termc) )/ denom;
232
233 deopb[ia][0] += deddt*dedxia;
234 deopb[ia][1] += deddt*dedyia;
235 deopb[ia][2] += deddt*dedzia;
236
237 deopb[ib][0] += deddt*dedxib;
238 deopb[ib][1] += deddt*dedyib;
239 deopb[ib][2] += deddt*dedzib;
240
241 deopb[ic][0] += deddt*dedxic;
242 deopb[ic][1] += deddt*dedyic;
243 deopb[ic][2] += deddt*dedzic;
244
245 deopb[id][0] += deddt*dedxid;
246 deopb[id][1] += deddt*dedyid;
247 deopb[id][2] += deddt*dedzid;
248
249 }
250 }
251 }
252 }
253 }
254 // ======================================
255 double term1aa(double rab,double rcross,double terma,double term1xa,double termc,
256 double termss2, double termcrab2)
257 {
258 double term1;
259
260 term1 = rcross/termc - (term1xa*terma)/termss2 - (rab*terma)/(termcrab2);
261 return(term1);
262 }
263 // ================================
264 void eopbend_wilson2(int iatom,int nang,int **i13,int *use,double *x,double *y,double *z,int *angin,float *copb,
265 float **hessx,float **hessy,float **hessz)
266 {
267 int i,ia,ib,ic,id;
268 double e,angle,dot,cosine;
269 double dt,dt2;
270 double xia,yia,zia;
271 double xib,yib,zib;
272 double xic,yic,zic;
273 double xid,yid,zid;
274 double xab,yab,zab,rab2,rab;
275 double xbc,ybc,zbc,rbc2,rbc;
276 double xbd,ybd,zbd,rbd2,rbd;
277 double sine, rab2rbc2, term1, term2, term3, term4, term5, term6;
278 double term1xa, term1ya, term1za;
279 double term1xc, term1yc, term1zc;
280 double deddt, terma, denom,termc;
281 double dedxiaxia, dedxiaxib, dedxiaxic, dedxiaxid, dedxiayia, dedxiayib, dedxiayic, dedxiayid, dedxiazia, dedxiazib, dedxiazic,dedxiazid;
282 double dedxibxib, dedxibxic, dedxibxid, dedxibyia, dedxibyib, dedxibyic, dedxibyid, dedxibzia, dedxibzib, dedxibzic, dedxibzid;
283 double dedxicxic, dedxicxid, dedxicyia, dedxicyib, dedxicyic, dedxicyid, dedxiczia, dedxiczib, dedxiczic, dedxiczid;
284 double dedxidxid, dedxidyia, dedxidyib, dedxidyic, dedxidyid, dedxidzia, dedxidzib, dedxidzic, dedxidzid;
285 double dedyiayia, dedyiayib, dedyiayic, dedyiayid, dedyiazia, dedyiazib, dedyiazic, dedyiazid;
286 double dedyibyib, dedyibyic, dedyibyid, dedyibzia, dedyibzib, dedyibzic, dedyibzid;
287 double dedyicyic, dedyicyid, dedyiczia, dedyiczib, dedyiczic, dedyiczid;
288 double dedyidyid, dedyidzia, dedyidzib, dedyidzic, dedyidzid;
289 double dedziazia, dedziazib, dedziazic, dedziazid;
290 double dedzibzib, dedzibzic, dedzibzid;
291 double dedziczic, dedziczid;
292 double dedzidzid;
293 double termss, denom2,denom3,dot2,terma2,termss2;
294 double termc2, terms4, ddtdenom, ddt1denom, ddt2denom;
295 double xab2,yab2,zab2,xbc2,ybc2,zbc2,xbd2,ybd2,zbd2;
296 double yabzbc,yabxbd, ybczbd,ybdzab, xbdzbc, xabzbd, xabybc, xbcybd, xbczab;
297 double term1xaa, term1zca, termcrab2, termcrbc2, xiabc, yiabc, ziabc;
298 double rrab22rbc2, rrab2rbc22;
299 double zabybc, xabzbc, yabxbc;
300 double termcrbd22;
301
302 for (i=0; i < nang; i++)
303 {
304 if (angin[i] == TRUE)
305 {
306 ia = i13[i][0];
307 ib = i13[i][1];
308 ic = i13[i][2];
309 id = i13[i][3];
310 if (iatom == ia || iatom == ib || iatom == ic || iatom == id)
311 {
312 xia = x[ia];
313 yia = y[ia];
314 zia = z[ia];
315 xib = x[ib];
316 yib = y[ib];
317 zib = z[ib];
318 xic = x[ic];
319 yic = y[ic];
320 zic = z[ic];
321 xid = x[id];
322 yid = y[id];
323 zid = z[id];
324
325 xab = xia - xib;
326 yab = yia - yib;
327 zab = zia - zib;
328 rab2 = (xab*xab+yab*yab+zab*zab);
329 rab = sqrt(rab2);
330
331 xbc = xic - xib;
332 ybc = yic - yib;
333 zbc = zic - zib;
334 rbc2 = xbc*xbc+ybc*ybc+zbc*zbc;
335 rbc = sqrt(rbc2);
336
337 if (rab2 != 0.0 && rbc2 != 0.0)
338 {
339 dot = xab*xbc + yab*ybc + zab*zbc;
340 dot2 = dot*dot;
341 cosine = dot /(rab*rbc);
342 if (cosine < -1.0)
343 cosine = -1.0;
344 if (cosine > 1.0)
345 cosine = 1.0;
346 sine = sqrt(1.00-cosine*cosine);
347
348 xbd = x[id] - x[ib];
349 ybd = y[id] - y[ib];
350 zbd = z[id] - z[ib];
351 rbd2 = xbd*xbd+ybd*ybd+zbd*zbd;
352 rbd = sqrt(rbd2);
353
354 xab2 = xab*xab;
355 yab2 = yab*yab;
356 zab2 = zab*zab;
357 xbc2 = xbc*xbc;
358 ybc2 = ybc*ybc;
359 zbc2 = zbc*zbc;
360 xbd2 = xbd*xbd;
361 ybd2 = ybd*ybd;
362 zbd2 = zbd*zbd;
363
364 cosine = ( xbd*(yab*zbc-zab*ybc) + ybd*(zab*xbc-xab*zbc) + zbd*(xab*ybc-yab*xbc))/((rab*rbc*rbd)*sine);
365
366 angle = asin(cosine);
367 dt = angle*radian;
368 dt2 = dt * dt;
369 e = units.angunit * copb[i] * dt2;
370
371 deddt = 2.0*units.angunit*copb[i]*radian*radian;
372
373 terma = xbd*(yab*zbc-zab*ybc) + ybd*(zab*xbc-xab*zbc) + zbd*(xab*ybc - yab*xbc);
374 terma2 = terma*terma;
375 termc = rab*rbc*rbd*sine;
376 termc2 = termc*termc;
377 denom = sqrt(1.00 - (terma2)/termc2);
378 denom2 = (1.00 - (terma2)/termc2);
379 denom3 = denom2*denom;
380 ddtdenom = deddt/denom2;
381 ddt1denom = (deddt*angle)/denom;
382 ddt2denom = (0.5*deddt*angle)/denom3;
383 rab2rbc2 = rab2*rbc2;
384 rrab22rbc2 = rab2*rab2rbc2;
385 rrab2rbc22 = rbc2*rab2rbc2;
386 termcrbd22 = termc*rbd2*rbd2;
387
388 termss = termc*sine*sine;
389 terms4 = 4.0*termss*sine*sine;
390 termss2 = (2.0*termss);
391 term1xa = (2.0*xab*dot2)/(rrab22rbc2) - (2.0*xbc*dot)/rab2rbc2;
392 term1ya = (2.0*yab*dot2)/(rrab22rbc2) - (2.0*ybc*dot)/rab2rbc2;
393 term1za = (2.0*zab*dot2)/(rrab22rbc2) - (2.0*zbc*dot)/rab2rbc2;
394 term1xc = (2.0*xbc*dot2)/(rrab2rbc22) - (2.0*xab*dot)/rab2rbc2;
395 term1yc = (2.0*ybc*dot2)/(rrab2rbc22) - (2.0*yab*dot)/rab2rbc2;
396 term1zc = (2.0*zbc*dot2)/(rrab2rbc22) - (2.0*zab*dot)/rab2rbc2;
397 term1xaa = term1xa*terma;
398 term1zca = term1zc*terma;
399 termcrab2 = termc*rab2;
400 termcrbc2 = termc*rbc2;
401
402 ybczbd = ybc*zbd-ybd*zbc;
403 ybdzab = ybd*zab-yab*zbd;
404 yabzbc = yab*zbc-ybc*zab;
405 yabxbd = yab*xbd-xab*ybd;
406 xbdzbc = xbd*zbc-xbc*zbd;
407 xabzbd = xab*zbd-zab*xbd;
408 xabybc = xab*ybc-yab*xbc;
409 xbcybd = xbc*ybd-ybc*xbd;
410 xbczab = xbc*zab-xab*zbc;
411 xabzbc = (xab*zbc-zab*xbc+xbd*(zia-zic)+zbd*(xic-xia));
412 yabxbc = (xbc*yab-ybc*xab+xbd*(ybc-yab)+ybd*(xia-xic));
413 zabybc = (ybc*zab-yab*zbc+ybd*(zic-zia)+zbd*(yia-yic));
414 xiabc = (2.0*xib-xia-xic);
415 yiabc = (2.0*yib-yia-yic);
416 ziabc = (2.0*zib-zia-zic);
417
418 term1 = term1aa(xab, ybczbd, terma, term1xa, termc, termss2, termcrab2);
419 term3 = (8.0*xab*xbc*dot)/(rrab22rbc2)- (2.0*xbc2)/rab2rbc2
420 -(8.0*xab2*dot2)/(rab2*rrab22rbc2) + (2.0*dot2)/(rrab22rbc2);
421 term2 = - (term1xa*(ybczbd))/(termss)
422 - (2.0*xab*(ybczbd))/(termcrab2)
423 + (3.0*terma*term1xa*term1xa)/(terms4)
424 - (terma*term3)/termss2
425 + (xab*term1xaa)/(termss*rab2)
426 + (3.0*xab2*terma)/(rab2*termcrab2) - terma/(termcrab2);
427 term4 = (- (2.0*terma*(ybczbd))/(termc2)
428 + (term1xaa*terma)/(termc*termss)
429 + (2.0*xab*terma2)/(termc2*rab2) )
430 *( (ybczbd)/termc - (term1xaa)/termss2
431 - (xab*terma)/(termcrab2));
432 dedxiaxia = ddtdenom*term1*term1 + ddt1denom*term2 - ddt2denom*term4;
433
434 term5 = -(2.0*xbc*dot2)/(rrab2rbc22) - (2.0*xiabc*dot)/rab2rbc2 - (2.0*xab*dot2)/(rrab22rbc2);
435 term3 = (4.0*xab*xbc*dot2)/(rab2rbc2*rab2rbc2) - (4.0*xbc2*dot)/(rrab2rbc22) - (2.0*xiabc*xbc)/rab2rbc2
436 +(4.0*xab*xiabc*dot)/(rrab22rbc2) - (4.0*xab*xbc*dot)/(rrab22rbc2) + (2.0*dot)/rab2rbc2
437 +(8.0*xab2*dot2)/(rrab22rbc2*rab2) - (2.0*dot2)/(rrab22rbc2);
438 term1 = ( (ybczbd)/termc - (term1xaa)/termss2 - (xab*terma)/(termcrab2))
439 *( (xbd*terma)/(termc*rbd2) + zabybc/termc
440 -(term5*terma)/termss2 + (xbc*terma)/(termcrbc2) + (xab*terma)/(termcrab2));
441 term2 = (xbd*(ybczbd))/(termc*rbd2)
442 -(xbd*term1xaa)/(2.0*termss*rbd2)
443 -(xab*xbd*terma)/(rab2*rbd2*termc)
444 -(term1xa*zabybc)/termss2
445 -(xab*zabybc)/(termcrab2)
446 -(term5*(ybczbd))/termss2
447 +(xbc*(ybczbd))/(termcrbc2)
448 +(xab*(ybczbd))/(termcrab2)
449 +(3.0*term5*term1xaa)/(terms4)
450 -(term3*terma)/termss2
451 +(xab*term5*terma)/(2.0*termss*rab2)
452 -(xbc*term1xaa)/(2.0*termss*rbc2)
453 -(xab*term1xaa)/(2.0*termss*rab2)
454 -(xab*xbc*terma)/(termcrab2*rbc2)
455 -(3.0*xab2*terma)/(termcrab2*rab2)
456 +terma/(termcrab2);
457 term4 = (-(2.0*xbd*terma2)/(termc2*rbd2) - (2.0*zabybc*terma)/(termc2)
458 +(term5*terma2)/(termc*termss) - (2.0*xbc*terma2)/(termc2*rbc2) - (2.0*xab*terma2)/(termc2*rab2))
459 *( (ybczbd)/termc - (term1xaa)/termss2 - (xab*terma)/(termcrab2));
460 dedxiaxib = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
461
462 term5 = (4.0*xbc2*dot)/(rrab2rbc22) - (4.0*xab*xbc*dot2)/(rab2rbc2*rab2rbc2) - (2.0*xab*xbc)/rab2rbc2
463 +(4.0*xab2*dot)/(rrab22rbc2) - 2.0*dot/rab2rbc2;
464 term1 = ( (ybdzab)/termc - (term1xc*terma)/termss2 - (xbc*terma)/(termcrbc2))
465 *( (ybczbd)/termc - (term1xaa)/termss2 - (xab*terma)/(termcrab2));
466 term2 = -(term1xa*(ybdzab))/termss2
467 -(xab*(ybdzab))/(termcrab2)
468 -(term1xc*(ybczbd))/termss2
469 -(xbc*(ybczbd))/(rbc2*termc)
470 +(3.0*term1xa*term1xc*terma)/(terms4)
471 -(term5*terma)/termss2
472 +(xab*term1xc*terma)/(2.0*rab2*termss)
473 +(xbc*term1xaa)/(2.0*rbc2*termss)
474 +(xab*xbc*terma)/(rab2*rbc2*termc);
475 term4 = (-(2.0*(ybdzab)*terma)/(termc2) + (term1xc*terma2)/(termc*termss)
476 +(2.0*xbc*terma2)/(termc2))
477 *( (ybczbd)/termc - (term1xaa)/termss2 - (xab*terma)/(termcrab2));
478 dedxiaxic = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
479
480 term1 = (-(xbd*terma)/(termc*rbd2) + (yabzbc)/termc)*((ybczbd)/termc
481 -(term1xaa)/termss2 - (xab*terma)/(termcrab2));
482 term2 = -(xbd*(ybczbd))/(termc*rbd2)
483 +(xbd*term1xaa)/(2.0*termss*rbd2)
484 +(xab*xbd*terma)/(rab2*rbd2*termc)
485 -((yabzbc)*term1xa)/termss2
486 -(xab*(yabzbc))/(termcrab2);
487 term4 = ( (2.0*xbd*terma2)/(termc2*rbd2) - (2.0*(yabzbc)*terma)/(termc2))
488 *( (ybczbd)/termc - (term1xaa)/termss2 - (xab*terma)/(termcrab2));
489 dedxiaxid = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
490
491 term5 = (4.0*xbc*yab*dot)/(rrab22rbc2) + (4.0*xab*ybc*dot)/(rrab22rbc2) - (8.0*xab*yab*dot2)/(rrab22rbc2)
492 -(2.0*xbc*ybc)/rab2rbc2;
493 term1 = ( (ybczbd)/termc - (term1xaa)/termss2 - (xab*terma)/(termcrab2))
494 *( (xbdzbc)/termc - (term1ya*terma)/termss2 - (yab*terma)/(termcrab2));
495 term2 = -(term1xa*(xbdzbc))/termss2
496 -(xab*(xbdzbc))/(termcrab2)
497 -(term1ya*(ybczbd))/termss2
498 -(yab*(ybczbd))/(termcrab2)
499 +(3.0*term1xa*term1ya*terma)/(terms4)
500 -(term5*terma)/termss2
501 +(yab*term1xaa)/(2.0*rab2*termss)
502 +(xab*term1ya*terma)/(2.0*rab2*termss)
503 +(3.0*xab*yab*terma)/(rab2*termcrab2);
504 term4 = (-(2.0*(xbdzbc)*terma)/(termc2) + (term1ya*terma2)/(termc*termss)
505 +(2.0*yab*terma2)/(termc2*rab2) )
506 *( (ybczbd)/termc - (term1xaa)/termss2 - (xab*terma)/(termcrab2));
507 dedxiayia = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
508
509 term5 = -(2.0*ybc*dot2)/(rrab2rbc22) - (2.0*yiabc*dot)/rab2rbc2 - (2.0*yab*dot2)/(rrab22rbc2);
510 term3 = (4.0*xab*ybc*dot2)/(rab2rbc2*rab2rbc2) - (4.0*xbc*ybc*dot)/(rrab2rbc22) - (2.0*yiabc*xbc)/rab2rbc2
511 +(4.0*xab*yiabc*dot)/(rrab22rbc2) - (4.0*yab*xbc*dot)/(rrab22rbc2)
512 +(8.0*xab*yab*dot2)/(rrab22rbc2*rab2);
513 term1 = ( (ybczbd)/termc - (term1xaa)/termss2 - (xab*terma)/(termcrab2))
514 *( (ybd*terma)/(termc*rbd2) + (xab*zbc-xbc*zab+xbd*(zia-zic)+zbd*(xic-xia))/termc
515 -(term5*terma)/termss2 + (ybc*terma)/(termcrbc2) + (yab*terma)/(termcrab2));
516 term2 = (ybd*(ybczbd))/(termc*rbd2)
517 -(ybd*term1xaa)/(2.0*termss*rbd2)
518 -(xab*ybd*terma)/(rab2*rbd2*termc)
519 +(zbc-zbd)/termc
520 -(term1xa*(xab*zbc-xbc*zab+xbd*(zia-zic)+zbd*(xic-xia)))/termss2
521 -(xab*(xab*zbc-xbc*zab+xbd*(zia-zic)+zbd*(xic-xia)))/(termcrab2)
522 -(term5*(ybczbd))/termss2
523 +(ybc*(ybczbd))/(termcrbc2)
524 +(yab*(ybczbd))/(termcrab2)
525 +(3.0*term5*term1xaa)/(terms4)
526 -(term3*terma)/termss2
527 -(ybc*term1xaa)/(2.0*termss*rbc2)
528 -(yab*term1xaa)/(2.0*termss*rab2)
529 +(xab*term5*terma)/(2.0*termss*rab2)
530 -(xab*ybc*terma)/(termcrab2*rbc2)
531 -(3.0*xab*yab*terma)/(termcrab2*rab2);
532 term4 = (-(2.0*ybd*terma2)/(termc2*rbd2) - (2.0*(xab*zbc-xbc*zab+xbd*(zia-zic)+zbd*(xic-xia))*terma)/(termc2)
533 +(term5*terma2)/(termc*termss) - (2.0*ybc*terma2)/(termc2*rbc2) - (2.0*yab*terma2)/(termc2*rab2))
534 *( (ybczbd)/termc - (term1xaa)/termss2 - (xab*terma)/(termcrab2));
535 dedxiayib = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
536
537 term5 = (4.0*xbc*ybc*dot)/(rrab2rbc22) - (4.0*xab*ybc*dot2)/(rab2rbc2*rab2rbc2) - (2.0*xbc*yab)/rab2rbc2
538 +(4.0*xab*yab*dot)/(rrab22rbc2);
539 term1 = ( (xabzbd)/termc - (term1yc*terma)/termss2 - (ybc*terma)/(termcrbc2))
540 *( (ybczbd)/termc - (term1xaa)/termss2 - (xab*terma)/(termcrab2));
541 term2 = (zbd)/termc
542 -(term1xa*(xabzbd))/termss2
543 -(xab*(xabzbd))/(termcrab2)
544 -(term1yc*(ybczbd))/termss2
545 -(ybc*(ybczbd))/(rbc2*termc)
546 +(3.0*term1yc*term1xaa)/(terms4)
547 -(term5*terma)/termss2
548 +(xab*term1yc*terma)/(2.0*rab2*termss)
549 +(ybc*term1xaa)/(2.0*termss*rbc2)
550 +(xab*ybc*terma)/(termcrab2*rbc2);
551 term4 = (-(2.0*(xabzbd)*terma)/(termc2) + (term1yc*terma2)/(termc*termss)
552 +(2.0*ybc*terma2)/(termc2*rbc2) )
553 *( (ybczbd)/termc - (term1xaa)/termss2 - (xab*terma)/(termcrab2));
554 dedxiayic = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
555
556 term1 = (-(ybd*terma)/(termc*rbd2) + (xbczab)/termc)*( (ybczbd)/termc
557 -(term1xaa)/termss2 - (xab*terma)/(termcrab2));
558 term2 = -(ybd*(ybczbd))/(termc*rbd2)
559 +(ybd*term1xaa)/(2.0*termss*rbd2)
560 +(xab*ybd*terma)/(rab2*rbd2*termc)
561 -((xbczab)*term1xa)/termss2
562 -(zbc)/termc
563 -(xab*(xbczab))/(termcrab2);
564 term4 = ( (2.0*ybd*terma2)/(termc2*rbd2) - (2.0*(xbczab)*terma)/(termc2) )
565 *( (ybczbd)/termc - (term1xaa)/termss2 - (xab*terma)/(termcrab2));
566 dedxiayid = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
567
568 term5 = (4.0*xab*zbc*dot)/(rrab22rbc2) + (4.0*xbc*zab*dot)/(rrab22rbc2) - (2.0*xbc*zbc)/rab2rbc2
569 -(8.0*xab*zab*dot2)/(rab2*rrab22rbc2);
570 term1 = ( (ybczbd)/termc - (term1xaa)/termss2 - (xab*terma)/(termcrab2))
571 *( (xbcybd)/termc - (term1za*terma)/termss2 - (zab*terma)/(termcrab2));
572 term2 = -(term1xa*(xbcybd))/termss2
573 -(xab*(xbcybd))/(termcrab2)
574 -(zab*(ybczbd))/(termcrab2)
575 -(term1za*(ybczbd))/termss2
576 +(zab*term1xaa)/(2.0*rab2*termss)
577 +(3.0*xab*zab*terma)/(rab2*termcrab2)
578 -(term5*terma)/termss2
579 +(3.0*term1xa*term1za*terma)/(terms4)
580 +(xab*term1za*terma)/(2.0*rab2*termss);
581 term4 = (-(2.0*(xbcybd)*terma)/(termc2) + (2.0*zab*terma2)/(termc2*rab2)
582 +(term1za*terma2)/(termc*termss))
583 *( (ybczbd)/termc - (term1xaa)/termss2 - (xab*terma)/(termcrab2));
584 dedxiazia = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
585
586 term5 = -(2.0*zbc*dot2)/(rrab2rbc22) - (2.0*ziabc*dot)/rab2rbc2 - (2.0*zab*dot2)/(rrab22rbc2);
587 term3 = (4.0*xab*zbc*dot2)/(rab2rbc2*rab2rbc2) - (4.0*xbc*zbc*dot)/(rrab2rbc22)
588 -(2.0*xbc*ziabc)/rab2rbc2 - (4.0*xbc*zab*dot)/(rrab22rbc2)
589 +(4.0*xab*ziabc*dot)/(rrab22rbc2) + (8.0*xab*zab*dot2)/(rrab22rbc2*rab2);
590 term1 = ( (ybczbd)/termc - (term1xaa)/termss2 - (xab*terma)/(termcrab2))
591 *( (zbd*terma)/(termc*rbd2) + (xbc*yab-xab*ybc+xbd*(ybc-yab)+ybd*(xia-xic))/termc
592 +(zbc*terma)/(termcrbc2) + (zab*terma)/(termcrab2) - (term5*terma)/termss2);
593 term2 = (zbd*(ybczbd))/(termc*rbd2)
594 -(zbd*term1xaa)/(2.0*termss*rbd2)
595 -(xab*zbd*terma)/(rab2*rbd2*termc)
596 -(term1xa*(xbc*yab-xab*ybc+xbd*(ybc-yab)+ybd*(xia-xic)))/termss2
597 -(xab*(xbc*yab-xab*ybc+xbd*(ybc-yab)+ybd*(xia-xic)))/(termcrab2)
598 +(ybd-ybc)/termc
599 +(zbc*(ybczbd))/(termcrbc2)
600 +(zab*(ybczbd))/(termcrab2)
601 -(term5*(ybczbd))/termss2
602 -(zbc*term1xaa)/(2.0*termss*rbc2)
603 -(zab*term1xaa)/(2.0*termss*rab2)
604 -(xab*zbc*terma)/(termcrab2*rbc2)
605 -(3.0*xab*zab*terma)/(termcrab2*rab2)
606 -(term3*terma)/termss2
607 +(3.0*term5*term1xaa)/(terms4)
608 +(xab*term5*terma)/(2.0*termss*rab2);
609 term4 = (-(2.0*zbd*terma2)/(termc2*rbd2) - (2.0*(xbc*yab-xab*ybc+xbd*(ybc-yab)+ybd*(xia-xic))*terma)/(termc2)
610 +(term5*terma2)/(termc*termss) - (2.0*zbc*terma2)/(termc2*rbc2) - (2.0*zab*terma2)/(termc2*rab2))
611 *( (ybczbd)/termc - (term1xaa)/termss2 - (xab*terma)/(termcrab2));
612 dedxiazib = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
613
614 term5 = (4.0*xbc*zbc*dot)/(rrab2rbc22) - (4.0*xab*zbc*dot2)/(rab2rbc2*rab2rbc2) - (2.0*xbc*zab)/rab2rbc2
615 + (4.0*xab*zab*dot)/(rrab22rbc2);
616 term1 = ( (yabxbd)/termc - (term1zca)/termss2 - (zbc*terma)/(termcrbc2))
617 *( (ybczbd)/termc - (term1xaa)/termss2 - (xab*terma)/(termcrab2));
618 term2 = -(term1xa*(yabxbd))/termss2
619 -(xab*(yabxbd))/(termcrab2)
620 -ybd/termc
621 -(term1zc*(ybczbd))/termss2
622 -(zbc*(ybczbd))/(termcrbc2)
623 +(3.0*term1zc*term1xaa)/(terms4)
624 -(term5*terma)/termss2
625 +(xab*term1zca)/(2.0*rab2*termss)
626 +(zbc*term1xaa)/(2.0*rbc2*termss)
627 +(xab*zbc*terma)/(rab2*rbc2*termc);
628 term4 = (-(2.0*(yabxbd)*terma)/(termc2) + (term1zca*terma)/(termc*termss)
629 +(2.0*zbc*terma2)/(rbc2*termc2))
630 *( (ybczbd)/termc - (term1xaa)/termss2 - (xab*terma)/(termcrab2));
631 dedxiazic = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
632
633 term1 = (-(zbd*terma)/(termc*rbd2) + (xabybc)/termc)*( (ybczbd)/termc
634 -(term1xaa)/termss2 - (xab*terma)/(termcrab2));
635 term2 = -(zbd*(ybczbd))/(rbd2*termc)
636 +(term1xa*zbd*terma)/(2.0*termss*rbd2)
637 +(xab*zbd*terma)/(rab2*rbd2*termc)
638 -(term1xa*(xabybc))/termss2
639 -(xab*(xabybc))/(termcrab2)
640 + ybc/termc;
641 term4 = ( (2.0*zbd*terma2)/(termc2*rbd2) - (2.0*(xabybc)*terma)/(termc2))
642 *( (ybczbd)/termc - (term1xaa)/termss2 - (xab*terma)/(termcrab2));
643 dedxiazid = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
644
645 term5 = -(2.0*xbc*dot2)/(rrab2rbc22) - (2.0*xiabc*dot)/rab2rbc2 - (2.0*xab*dot2)/(rrab22rbc2);
646 term3 = -(8.0*xbc2*dot2)/(rrab2rbc22*rbc2) - (8.0*xbc*dot*xiabc)/(rrab2rbc22)
647 -(8.0*xab*xbc*dot2)/(rab2rbc2*rab2rbc2) + (2.0*dot2)/(rrab2rbc22)
648 -(2.0*xiabc*xiabc)/rab2rbc2
649 -(8.0*xab*xiabc*dot)/(rrab22rbc2) - (8.0*xab2*dot2)/(rrab22rbc2*rab2)
650 -(4.0*dot)/rab2rbc2 + (2.0*dot2)/(rrab22rbc2);
651 term1 = (xbd*terma)/(termc*rbd2) + zabybc/termc
652 -(term5*terma)/termss2 + (xbc*terma)/(termcrbc2) + (xab*terma)/(termcrab2);
653 term2 = (3.0*xbd2*terma)/(termcrbd22)
654 +(2.0*xbd*zabybc)/(termc*rbd2)
655 -(xbd*term5*terma)/(termss*rbd2)
656 +(2.0*xbc*xbd*terma)/(termc*rbd2*rbc2)
657 +(2.0*xab*xbd*terma)/(termc*rbd2*rab2)
658 -terma/(termc*rbd2)
659 -(term5*zabybc)/(termc*sine)
660 +(2.0*xbc*zabybc)/(termcrbc2)
661 +(2.0*xab*zabybc)/(termcrab2)
662 +(3.0*term5*term5*terma)/(terms4)
663 -(term3*terma)/termss2
664 -(xbc*term5*terma)/(termss*rbc2)
665 -(xab*term5*terma)/(termss*rab2)
666 +(3.0*xbc2*terma)/(termcrbc2*rbc2)
667 +(2.0*xab*xbc*terma)/(termcrab2*rbc2)
668 -terma/(termcrbc2)
669 +(3.0*xab2*terma)/(termcrab2*rab2)
670 -terma/(termcrab2);
671 term4 = (-(2.0*xbd*terma2)/(termc2*rbd2) - (2.0*zabybc*terma)/(termc2)
672 +(term5*terma2)/(termc*termss) - (2.0*xbc*terma2)/(termc2*rbc2) - (2.0*xab*terma2)/(termc2*rab2))
673 *( (xbd*terma)/(termc*rbd2) + zabybc/termc - (term5*terma)/(termc*2.0*sine*sine)
674 +(xbc*terma)/(termcrbc2) + (xab*terma)/(termcrab2)) ;
675 dedxibxib = ddtdenom*term1*term1 + ddt1denom*term2 - ddt2denom*term4;
676
677 term5 = -(2.0*xbc*dot2)/(rrab2rbc22) - (2.0*xiabc*dot)/rab2rbc2 - (2.0*xab*dot2)/(rrab22rbc2);
678 term3 = (8.0*xbc2*dot2)/(rrab2rbc22*rbc2) - (4.0*xab*xbc*dot)/(rrab2rbc22)
679 +(4.0*xbc*dot*xiabc)/(rrab2rbc22) + (4.0*xab*xbc*dot2)/(rab2rbc2*rab2rbc2)
680 -(2.0*dot2)/(rrab2rbc22) - (2.0*xab*xiabc)/rab2rbc2 - (4.0*xab2*dot)/(rrab22rbc2)
681 +(2.0*dot)/rab2rbc2;
682 term1 = ( (ybdzab)/termc - (term1xc*terma)/termss2 - (xbc*terma)/(termcrbc2))
683 *( (xbd*terma)/(termc*rbd2) + zabybc/termc
684 -(term5*terma)/termss2 + (xbc*terma)/(termcrbc2) + (xab*terma)/(termcrab2));
685 term2 = (xbd*(ybdzab))/(termc*rbd2)
686 -(xbd*term1xc*terma)/(2.0*termss*rbd2)
687 -(xbc*xbd*terma)/(termc*rbd2*rbc2)
688 -(term5*(ybdzab))/(termc*2.0*sine*sine)
689 +(xbc*(ybdzab))/(termcrbc2)
690 +(xab*(ybdzab))/(termcrab2)
691 -(term1xc*zabybc)/(termc*2.0*sine*sine)
692 -(xbc*zabybc)/(termcrbc2)
693 +(3.0*term1xc*term5*terma)/(terms4)
694 -(term3*terma)/termss2
695 -(xbc*term1xc*terma)/(2.0*termss*rbc2)
696 -(xab*term1xc*terma)/(2.0*termss*rab2)
697 +(xbc*term5*terma)/(2.0*termss*rbc2)
698 -(3.0*xbc2*terma)/(termcrbc2*rbc2)
699 -(xab*xbc*terma)/(termcrab2*rbc2)
700 +terma/(termcrbc2);
701 term4 = (-(2.0*(ybdzab)*terma)/(termc2) + (term1xc*terma2)/(termc*termss)
702 +(2.0*xbc*terma2)/(termc2*rbc2))
703 *( (xbd*terma)/(termc*rbd2) + zabybc/termc
704 -(term5*terma)/termss2 + (xbc*terma)/(termcrbc2) + (xab*terma)/(termcrab2));
705 dedxibxic = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
706
707 term5 = -(2.0*xbc*dot2)/(rrab2rbc22) - (2.0*xiabc*dot)/rab2rbc2 - (2.0*xab*dot2)/(rrab22rbc2);
708 term1 = (-(xbd*terma)/(termc*rbd2) + (yabzbc)/termc)*( (xbd*terma)/(termc*rbd2)
709 +zabybc/termc
710 -(term5*terma)/termss2 + (xbc*terma)/(termcrbc2) + (xab*terma)/(termcrab2));
711 term2 = -(3.0*xbd2*terma)/(termcrbd22)
712 +(xbd*(yabzbc))/(termc*rbd2)
713 -(xbd*zabybc)/(termc*rbd2)
714 +(xbd*term5*terma)/(2.0*termss*rbd2)
715 -(xbd*xbc*terma)/(termcrbc2*rbd2)
716 -(xab*xbd*terma)/(termcrab2*rbd2)
717 +terma/(termc*rbd2)
718 -(term5*(yabzbc))/termss2
719 +(xbc*(yabzbc))/(termcrbc2)
720 +(xab*(yabzbc))/(termcrab2);
721 term4 = ( (2.0*xbd*terma2)/(termc2*rbd2) - (2.0*(yabzbc)*terma)/(termc2))
722 *( (xbd*terma)/(termc*rbd2) + zabybc/termc
723 -(term5*terma)/termss2 + (xbc*terma)/(termcrbc2) + (xab*terma)/(termcrab2));
724 dedxibxid = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
725
726 term5 = -(2.0*xbc*dot2)/(rrab2rbc22) - (2.0*xiabc*dot)/rab2rbc2 - (2.0*xab*dot2)/(rrab22rbc2);
727 term3 = (8.0*xab*yab*dot2)/(rrab22rbc2*rab2) - (4.0*ybc*xab*dot)/(rrab22rbc2)
728 +(4.0*yab*dot*xiabc)/(rrab22rbc2) + (4.0*yab*xbc*dot2)/(rab2rbc2*rab2rbc2)
729 -(2.0*ybc*xiabc)/(rab2rbc2) - (4.0*xbc*ybc*dot)/(rrab2rbc22);
730 term1 = ( (xbd*terma)/(termc*rbd2) + (ybc*zab-yab*zbc+ybd*(zic-zia)+zbd*(yia-yic) )/termc
731 -(term5*terma)/termss2+(xbc*terma)/(termcrbc2) + (xab*terma)/(termcrab2))
732 *( (xbdzbc)/termc - (term1ya*terma)/termss2 - (yab*terma)/(termcrab2));
733 term2 = (xbd*(xbdzbc))/(termc*rbd2)
734 -(xbd*term1ya*terma)/(2.0*termss*rbd2)
735 -(xbd*yab*terma)/(termcrab2*rbd2)
736 +(zbd-zbc)/termc
737 -(term5*(xbdzbc))/termss2
738 +(xbc*(xbdzbc))/(termcrbc2)
739 +(xab*(xbdzbc))/(termcrab2)
740 -(term1ya*zabybc)/termss2
741 -(yab*zabybc)/(termcrab2)
742 +(3.0*term1ya*term5*terma)/(terms4)
743 -(term3*terma)/termss2
744 +(yab*term5*terma)/(2.0*termss*rab2)
745 -(xbc*term1ya*terma)/(2.0*termss*rbc2)
746 -(xab*term1ya*terma)/(2.0*termss*rab2)
747 -(3.0*xab*yab*terma)/(termcrab2*rab2)
748 -(yab*xbc*terma)/(termcrbc2*rab2);
749 term4 = (-(2.0*(xbdzbc)*terma)/(termc2) + (term1ya*terma2)/(termc*termss)
750 +(2.0*yab*terma2)/(termc2*rab2))
751 *( (xbd*terma)/(termc*rbd2) + zabybc/termc
752 -(term5*terma)/termss2 + (xbc*terma)/(termcrbc2) + (xab*terma)/(termcrab2));
753 dedxibyia = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
754
755 term5 = -(2.0*xbc*dot2)/(rrab2rbc22) - (2.0*xiabc*dot)/rab2rbc2 - (2.0*xab*dot2)/(rrab22rbc2);
756 term6 = -(2.0*ybc*dot2)/(rrab2rbc22) - (2.0*yiabc*dot)/rab2rbc2 - (2.0*yab*dot2)/(rrab22rbc2);
757 term3 = -(8.0*xbd*ybc*dot2)/(rrab2rbc22*rbc2) - (4.0*xbd*dot*(yiabc))/(rrab2rbc22)
758 -(4.0*ybc*dot*xiabc)/(rrab2rbc22) - (4.0*xbd*yab*dot2)/(rab2rbc2*rab2rbc2)
759 -(4.0*xab*ybc*dot2)/(rab2rbc2*rab2rbc2) - (2.0*xiabc*yiabc)/rab2rbc2
760 -(4.0*yab*dot*xiabc)/(rrab22rbc2) - (4.0*xab*yiabc*dot)/(rrab22rbc2)
761 -(8.0*xab*yab*dot2)/(rrab22rbc2*rab2);
762 term1 = ( (xbd*terma)/(termc*rbd2) + (ybc*zab-yab*zbc+ybd*(zic-zia)+zbd*(yia-yic) )/termc
763 -(term5*terma)/termss2+(xbc*terma)/(termcrbc2) + (xab*terma)/(termcrab2))
764 *( (ybd*terma)/(termc*rbd2) + xabzbc/termc
765 -(term6*terma)/termss2+(ybc*terma)/(termcrbc2) + (yab*terma)/(termcrab2));
766 term2 = (3.0*xbd*ybd*terma)/(termcrbd22)
767 +(xbd*xabzbc)/(termc*rbd2)
768 +(ybd*zabybc)/(termc*rbd2)
769 -(ybd*term5*terma)/(2.0*termss*rbd2)
770 -(xbd*term6*terma)/(2.0*termss*rbd2)
771 +(xbd*ybc*terma)/(termcrbc2*rbd2)
772 +(xbd*ybd*terma)/(termcrbc2*rbd2)
773 +(xbd*yab*terma)/(termcrab2*rbd2)
774 +(xab*ybd*terma)/(termcrab2*rbd2)
775 -(term5*(xab*zbc-xbc*zab+xbd*(zia-zic)+zbd*(xic-xia)))/termss2
776 +(xbc*(xab*zbc-xbc*zab+xbd*(zia-zic)+zbd*(xic-xia)))/(termcrbc2)
777 +(xab*(xab*zbc-xbc*zab+xbd*(zia-zic)+zbd*(xic-xia)))/(termcrab2)
778 -(term6*zabybc)/termss2
779 +(ybc*zabybc)/(termcrbc2)
780 +(yab*zabybc)/(termcrab2)
781 +(3.0*term5*term6*terma)/(terms4)
782 -(term3*terma)/termss2
783 -(ybc*term5*terma)/(2.0*termss*rbc2)
784 -(yab*term5*terma)/(2.0*termss*rab2)
785 -(xbc*term6*terma)/(2.0*termss*rbc2)
786 -(xab*term6*terma)/(2.0*termss*rab2)
787 +(3.0*xbc*ybc*terma)/(termcrbc2*rbc2)
788 +(xbc*yab*terma)/(termcrab2*rbc2)
789 +(xab*ybc*terma)/(termcrab2*rbc2)
790 +(3.0*xab*yab*terma)/(termcrab2*rab2);
791 term4 = (-(2.0*ybd*terma2)/(termc2*rbd2) - (2.0*(xab*zbc-xbc*zab+xbd*(zia-zic)+zbd*(xic-xia))*terma)/(termc2)
792 +(term6*terma2)/(termc*termss) - (2.0*ybc*terma2)/(termc2*rbc2) - (2.0*yab*terma2)/(termc2*rab2))
793 *( (xbd*terma)/(termc*rbd2) + zabybc/termc
794 -(term5*terma)/termss2 + (xbd*terma)/(termcrbc2) + (xab*terma)/(termcrab2));
795 dedxibyib = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
796
797 term5 = -(2.0*xbc*dot2)/(rrab2rbc22) - (2.0*xiabc*dot)/rab2rbc2 - (2.0*xab*dot2)/(rrab22rbc2);
798 term3 = (8.0*xbc*ybc*dot2)/(rrab2rbc22*rbc2) - (4.0*xbc*yab*dot)/(rrab2rbc22)
799 +(4.0*ybc*dot*xiabc)/(rrab2rbc22) + (4.0*xab*ybc*dot2)/(rab2rbc2*rab2rbc2)
800 -(2.0*yab*xiabc)/(rab2rbc2) - (4.0*xab*yab*dot)/(rrab22rbc2);
801 term1 = ( (xabzbd)/termc - (term1yc*terma)/termss2 - (ybc*terma)/(termcrbc2))
802 *( (xbd*terma)/(termc*rbd2) + (ybc*zab-yab*zbc+ybd*(zic-zia)+zbd*(yia-yic) )/termc
803 -(term5*terma)/termss2+(xbc*terma)/(termcrbc2) + (xab*terma)/(termcrab2) );
804 term2 = (xbd*(xabzbd))/(termc*rbd2)
805 -(xbd*term1yc*terma)/(2.0*termss*rbd2)
806 -(xbd*ybc*terma)/(termcrbc2*rbd2)
807 +(zab-zbd)/termc
808 -(term5*(xabzbd))/termss2
809 +(xbc*(xabzbd))/(termcrbc2)
810 +(xab*(xabzbd))/(termcrab2)
811 -(term1yc*zabybc)/termss2
812 -(ybc*zabybc)/(termcrbc2)
813 +(3.0*term1yc*term5*terma)/(terms4)
814 -(term3*terma)/termss2
815 -(xbc*term1yc*terma)/(2.0*termss*rbc2)
816 -(xab*term1yc*terma)/(2.0*termss*rab2)
817 +(ybc*term5*terma)/(2.0*termss*rbc2)
818 -(3.0*xbc*ybc*terma)/(termcrbc2*rbc2)
819 -(xab*ybc*terma)/(termcrbc2*rab2);
820 term4 = (-(2.0*(xabzbd)*terma)/(termc2) + (term1yc*terma2)/(termc*termss)
821 +(2.0*ybc*terma2)/(termc2*rbc2))
822 *( (xbd*terma)/(termc*rbd2) + zabybc/termc
823 -(term5*terma)/termss2 + (xbc*terma)/(termcrbc2) + (xab*terma)/(termcrab2));
824 dedxibyic = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
825
826 term5 = -(2.0*xbc*dot2)/(rrab2rbc22) - (2.0*xiabc*dot)/rab2rbc2 - (2.0*xab*dot2)/(rrab22rbc2);
827 term1 = (-(ybd*terma)/(termc*rbd2) + (xbczab)/termc)*( (xbd*terma)/(termc*rbd2)
828 +zabybc/termc - (term5*terma)/termss2
829 +(xbc*terma)/(termcrbc2) + (xab*terma)/(termcrab2));
830 term2 = -(3.0*xbd*ybd*terma)/(termcrbd22)
831 +(xbd*(xbczab))/(termc*rbd2)
832 -(ybd*zabybc)/(termc*rbd2)
833 +(ybd*term5*terma)/(2.0*termss*rbd2)
834 -(xbc*ybd*terma)/(termcrbc2*rbd2)
835 -(xab*ybd*terma)/(termcrab2*rbd2)
836 -((xbczab)*term5)/termss2
837 +(xbc*(xbczab))/(termcrbc2)
838 +(zbc-zab)/termc
839 +(xab*(xbczab))/(termcrab2);
840 term4 = ( (2.0*ybd*terma2)/(termc2*rbd2) - (2.0*(xbczab)*terma)/(termc2))
841 *( (xbd*terma)/(termc*rbd2) + zabybc/termc
842 -(term5*terma)/termss2 + (xbc*terma)/(termcrbc2) + (xab*terma)/(termcrab2));
843 dedxibyid = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
844
845 term5 = -(2.0*xbc*dot2)/(rrab2rbc22) - (2.0*xiabc*dot)/rab2rbc2 - (2.0*xab*dot2)/(rrab22rbc2);
846 term3 = (8.0*xab*zab*dot2)/(rrab22rbc2*rab2) - (4.0*zbc*xab*dot)/(rrab22rbc2)
847 +(4.0*zab*dot*xiabc)/(rrab22rbc2) + (4.0*zab*xbc*dot2)/(rab2rbc2*rab2rbc2)
848 -(2.0*zbc*xiabc)/(rab2rbc2) - (4.0*xbc*zbc*dot)/(rrab2rbc22);
849 term1 = ( (xbd*terma)/(termc*rbd2) + zabybc/termc
850 -(term5*terma)/termss2+(xbc*terma)/(termcrbc2) + (xab*terma)/(termcrab2))
851 *( (xbcybd)/termc - (term1za*terma)/termss2 - (zab*terma)/(termcrab2));
852 term2 = (xbd*(xbcybd))/(termc*rbd2)
853 -(xbd*zab*terma)/(termcrab2*rbd2)
854 -(xbd*term1za*terma)/(2.0*termss*rbd2)
855 -(term5*(xbcybd))/termss2
856 +(xbc*(xbcybd))/(termcrbc2)
857 +(xab*(xbcybd))/(termcrab2)
858 +(ybc-ybd)/termc
859 -(zab*zabybc)/(termcrab2)
860 -(term1za*zabybc)/termss2
861 +(zab*term5*terma)/(2.0*termss*rab2)
862 -(xbc*zab*terma)/(termcrbc2*rab2)
863 -(3.0*xab*zab*terma)/(termcrab2*rab2)
864 -(term3*terma)/termss2
865 +(3.0*term1za*term5*terma)/(terms4)
866 -(xbc*term1za*terma)/(2.0*termss*rbc2)
867 -(xab*term1za*terma)/(2.0*termss*rab2);
868 term4 = (-(2.0*(xbcybd)*terma)/(termc2) + (term1za*terma2)/(termc*termss)
869 +(2.0*zab*terma2)/(termc2*rab2))
870 *( (xbd*terma)/(termc*rbd2) + zabybc/termc
871 -(term5*terma)/termss2 + (xbc*terma)/(termcrbc2) + (xab*terma)/(termcrab2));
872 dedxibzia = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
873
874 term5 = -(2.0*xbc*dot2)/(rrab2rbc22) - (2.0*xiabc*dot)/rab2rbc2 - (2.0*xab*dot2)/(rrab22rbc2);
875 term6 = -(2.0*zbc*dot2)/(rrab2rbc22) - (2.0*ziabc*dot)/rab2rbc2 - (2.0*zab*dot2)/(rrab22rbc2);
876 term3 = -(8.0*xbc*zbc*dot2)/(rrab2rbc22*rbc2) - (4.0*xbc*dot*(ziabc))/(rrab2rbc22)
877 -(4.0*zbc*dot*xiabc)/(rrab2rbc22) - (4.0*xbc*zab*dot2)/(rab2rbc2*rab2rbc2)
878 -(4.0*xab*zbc*dot2)/(rab2rbc2*rab2rbc2) - (2.0*xiabc*ziabc)/rab2rbc2
879 -(4.0*zab*dot*xiabc)/(rrab22rbc2) - (4.0*xab*ziabc*dot)/(rrab22rbc2)
880 -(8.0*xab*zab*dot2)/(rrab22rbc2*rab2);
881 term1 = ( (xbd*terma)/(termc*rbd2) + zabybc/termc
882 -(term5*terma)/termss2+(xbc*terma)/(termcrbc2) + (xab*terma)/(termcrab2))
883 *( (zbd*terma)/(termc*rbd2) + (xbc*yab-xab*ybc+xbd*(yic-yia)+ybd*(xia-xic))/termc
884 +(zbc*terma)/(termcrbc2) + (zab*terma)/(termcrab2)-(term6*terma)/termss2);
885 term2 = (3.0*xbd*zbd*terma)/(termcrbd22)
886 +(xbd*(xbc*yab-xab*ybc+xbd*(yic-yia)+ybd*(xia-xic)))/(termc*rbd2)
887 +(zbd*zabybc)/(termc*rbd2)
888 +(xbd*zbc*terma)/(termcrbc2*rbd2)
889 +(xbd*zab*terma)/(termcrab2*rbd2)
890 -(xbd*term6*terma)/(2.0*termss*rbd2)
891 -(zbd*term5*terma)/(2.0*termss*rbd2)
892 +(xbc*zbd*terma)/(termcrbc2*rbd2)
893 +(xab*zbd*terma)/(termcrab2*rbd2)
894 -(term5*(xbc*yab-xab*ybc+xbd*(yic-yia)+ybd*(xia-xic)))/termss2
895 +(xbc*(xbc*yab-xab*ybc+xbd*(yic-yia)+ybd*(xia-xic)))/(termcrbc2)
896 +(xab*(xbc*yab-xab*ybc+xbd*(yic-yia)+ybd*(xia-xic)))/(termcrab2)
897 +(zbc*zabybc)/(termcrbc2)
898 +(zab*zabybc)/(termcrab2)
899 -(term6*zabybc)/termss2
900 -(zbc*term5*terma)/(2.0*termss*rbc2)
901 -(zab*term5*terma)/(2.0*termss*rab2)
902 +(3.0*xbc*zbc*terma)/(termcrbc2*rbc2)
903 +(xbc*zab*terma)/(termcrab2*rbc2)
904 +(xab*zbc*terma)/(termcrab2*rbc2)
905 +(3.0*xab*zab*terma)/(termcrab2*rab2)
906 -(term3*terma)/termss2
907 +(3.0*term5*term6*terma)/(terms4)
908 -(xbc*term6*terma)/(2.0*termss*rbc2)
909 -(xab*term6*terma)/(2.0*termss*rab2);
910 term4 = (-(2.0*zbd*terma2)/(termc2*rbd2) - (2.0*(xbc*yab-xab*ybc+xbd*(yic-yia)+ybd*(xia-xic))*terma)/(termc2)
911 +(term6*terma2)/(termc*termss) - (2.0*zbc*terma2)/(termc2*rbc2) - (2.0*zab*terma2)/(termc2*rab2))
912 *( (xbd*terma)/(termc*rbd2) + zabybc/termc
913 -(term5*terma)/termss2 + (xbc*terma)/(termcrbc2) + (xab*terma)/(termcrab2));
914 dedxibzib = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
915
916 term5 = -(2.0*xbc*dot2)/(rrab2rbc22) - (2.0*xiabc*dot)/rab2rbc2 - (2.0*xab*dot2)/(rrab22rbc2);
917 term3 = (8.0*xbc*zbc*dot2)/(rrab2rbc22*rbc2) - (4.0*xbc*zab*dot)/(rrab2rbc22)
918 +(4.0*zbc*dot*xiabc)/(rrab2rbc22) + (4.0*xab*zbc*dot2)/(rab2rbc2*rab2rbc2)
919 -(2.0*zab*xiabc)/(rab2rbc2) - (4.0*xab*zab*dot)/(rrab22rbc2);
920 term1 = ( (yabxbd)/termc - (term1zca)/termss2 - (zbc*terma)/(termcrbc2))
921 *( (xbd*terma)/(termc*rbd2) + zabybc/termc
922 -(term5*terma)/termss2+(xbc*terma)/(termcrbc2) + (xab*terma)/(termcrab2));
923 term2 = (xbd*(yabxbd))/(termc*rbd2)
924 -(xbd*term1zca)/(2.0*termss*rbd2)
925 -(xbd*zbc*terma)/(termcrbc2*rbd2)
926 -(term5*(yabxbd))/termss2
927 +(xbc*(yabxbd))/(termcrbc2)
928 +(xab*(yabxbd))/(termcrab2)
929 +(ybd-yab)/termc
930 -(term1zc*zabybc)/termss2
931 -(zbc*zabybc)/(termcrbc2)
932 +(3.0*term1zc*term5*terma)/(terms4)
933 -(term3*terma)/termss2
934 -(xbc*term1zca)/(2.0*termss*rbc2)
935 -(xab*term1zca)/(2.0*termss*rab2)
936 +(zbc*term5*terma)/(2.0*termss*rbc2)
937 -(3.0*xbc*zbc*terma)/(termcrbc2*rbc2)
938 -(xab*zbc*terma)/(termcrbc2*rab2);
939 term4 = (-(2.0*(yabxbd)*terma)/(termc2) + (term1zca*terma)/(termc*termss)
940 +(2.0*zbc*terma2)/(termc2*rbc2))
941 *( (xbd*terma)/(termc*rbd2) + zabybc/termc
942 -(term5*terma)/termss2 + (xbc*terma)/(termcrbc2) + (xab*terma)/(termcrab2));
943 dedxibzic = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
944
945 term5 = -(2.0*xbc*dot2)/(rrab2rbc22) - (2.0*xiabc*dot)/rab2rbc2 - (2.0*xab*dot2)/(rrab22rbc2);
946 term1 = (-(zbd*terma)/(termc*rbd2) + (xabybc)/termc)*( (xbd*terma)/(termc*rbd2)
947 +zabybc/termc - (term5*terma)/termss2
948 +(xbc*terma)/(termcrbc2) + (xab*terma)/(termcrab2));
949 term2 = -(3.0*xbd*zbd*terma)/(termcrbd22)
950 +(xbd*(xabybc))/(termc*rbd2)
951 -(zbd*zabybc)/(termc*rbd2)
952 +(zbd*term5*terma)/(2.0*termss*rbd2)
953 -(xbc*zbd*terma)/(termcrbc2*rbd2)
954 -(xab*zbd*terma)/(termcrab2*rbd2)
955 -((xabybc)*term5)/termss2
956 +(xbc*(xabybc))/(termcrbc2)
957 +(yab-ybc)/termc
958 +(xab*(xabybc))/(termcrab2);
959 term4 = ( (2.0*zbd*terma2)/(termc2*rbd2) - (2.0*(xabybc)*terma)/(termc2))
960 *( (xbd*terma)/(termc*rbd2) + zabybc/termc
961 -(term5*terma)/termss2 + (xbc*terma)/(termcrbc2) + (xab*terma)/(termcrab2));
962 dedxibzid = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
963
964 term3 = (8.0*xab*xbc*dot)/(rrab2rbc22)- (2.0*xab2)/rab2rbc2 - (8.0*xbc2*dot2)/(rbc2*rrab2rbc22)
965 + (2.0*dot2)/(rrab2rbc22);
966 term1 = term1aa(xbc, ybdzab, terma, term1xc, termc, termss2, termcrbc2);
967 term2 = - (term1xc*(ybdzab))/(termss)
968 - (2.0*xbc*(ybdzab))/(termcrbc2)
969 + (3.0*terma*term1xc*term1xc)/(terms4)
970 - (terma*term3)/termss2
971 + (xbc*term1xc*terma)/(termss*rbc2)
972 + (3.0*xbc2*terma)/(rbc2*rbc2*termc)
973 - terma/(rbc2*termc);
974 term4 = (-(2.0*terma*(ybdzab))/(termc2)
975 +(term1xc*terma2)/(termc*termss)
976 +(2.0*xbc*terma2)/(rbc2*termc2) )
977 *((ybdzab)/termc - (term1xc*terma)/termss2
978 -(xbc*terma)/(rbc2*termc));
979 dedxicxic = ddtdenom*term1*term1 + ddt1denom*term2 - ddt2denom*term4;
980
981
982 term1 = (-(xbd*terma)/(termc*rbd2) + (yabzbc)/termc)*( (ybdzab)/termc
983 -(term1xc*terma)/termss2 - (xbc*terma)/(termcrbc2));
984 term2 = -(xbd*(ybdzab))/(termc*rbd2)
985 +(xbd*term1xc*terma)/(2.0*termss*rbd2)
986 +(xbc*xbd*terma)/(rbc2*rbd2*termc)
987 -((yabzbc)*term1xc)/termss2
988 -(xbc*(yabzbc))/(rbc2*termc);
989 term4 = ( (2.0*xbd*terma2)/(termc2*rbd2) - (2.0*(yabzbc)*terma)/(termc2) )
990 *( (ybdzab)/termc - (term1xc*terma)/termss2 - (xbc*terma)/(rbc2*termc));
991 dedxicxid = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
992
993 term5 = (4.0*xbc*ybc*dot)/(rrab2rbc22) - (4.0*xbc*yab*dot2)/(rab2rbc2*rab2rbc2) - (2.0*xab*ybc)/(rab2rbc2)
994 + (4.0*xab*yab*dot)/(rrab22rbc2);
995 term1 = ( (ybdzab)/termc - (term1xc*terma)/termss2 - (xbc*terma)/(termcrbc2))
996 *( (xbdzbc)/termc - (term1ya*terma)/termss2 - (yab*terma)/(termcrab2));
997 term2 = -(zbd)/termc
998 -(term1xc*(xbdzbc))/termss2
999 -(xbc*(xbdzbc))/(rbc2*termc)
1000 -(term1ya*(ybdzab))/termss2
1001 -(yab*(ybdzab))/(termcrab2)
1002 +(3.0*term1xc*term1ya*terma)/(terms4)
1003 -(term5*terma)/termss2
1004 +(yab*term1xc*terma)/(2.0*rab2*termss)
1005 +(xbc*term1ya*terma)/(2.0*rbc2*termss)
1006 +(xbc*yab*terma)/(rab2*rbc2*termc);
1007 term4 = (-(2.0*(xbdzbc)*terma)/(termc2) + (term1ya*terma2)/(termc*termss)
1008 +(2.0*yab*terma2)/(termc2*rab2))
1009 *( (ybdzab)/termc - (term1xc*terma)/termss2 - (xbc*terma)/(rbc2*termc));
1010 dedxicyia = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
1011
1012 term5 = -(2.0*ybc*dot2)/(rrab2rbc22) - (2.0*yiabc*dot)/rab2rbc2 - (2.0*yab*dot2)/(rrab22rbc2);
1013 term3 = (4.0*yab*xbc*dot2)/(rab2rbc2*rab2rbc2) - (4.0*xab*ybc*dot)/(rrab2rbc22) - (2.0*yiabc*xab)/rab2rbc2
1014 +(4.0*xbc*yiabc*dot)/(rrab22rbc2) - (4.0*xab*yab*dot)/(rrab22rbc2)
1015 +(8.0*xbc*ybc*dot2)/(rrab2rbc22*rbc2);
1016 term1 = ( (ybdzab)/termc - (term1xc*terma)/termss2 - (xbc*terma)/(termcrbc2))
1017 *( (ybd*terma)/(termc*rbd2) + (xab*zbc-xbc*zab+xbd*(zia-zic)+zbd*(xic-xia))/termc
1018 -(term5*terma)/termss2 + (ybc*terma)/(termcrbc2) + (yab*terma)/(termcrab2));
1019 term2 = (ybd*(ybdzab))/(termc*rbd2)
1020 -(ybd*term1xc*terma)/(2.0*termss*rbd2)
1021 -(xbc*ybd*terma)/(rbc2*rbd2*termc)
1022 +(zbd-zab)/termc
1023 -(term1xc*(xab*zbc-xbc*zab+xbd*(zia-zic)+zbd*(xic-xia)))/termss2
1024 -(xbc*(xab*zbc-xbc*zab+xbd*(zia-zic)+zbd*(xic-xia)))/(termcrbc2)
1025 -(term5*(ybdzab))/termss2
1026 +(ybc*(ybdzab))/(termcrbc2)
1027 +(yab*(ybdzab))/(termcrab2)
1028 +(3.0*term5*term1xc*terma)/(terms4)
1029 -(term3*terma)/termss2
1030 -(ybc*term1xc*terma)/(2.0*termss*rbc2)
1031 -(yab*term1xc*terma)/(2.0*termss*rab2)
1032 +(xbc*term5*terma)/(termss*rbc2)
1033 -(yab*xbc*terma)/(termcrab2*rbc2)
1034 -(3.0*xbc*ybc*terma)/(termcrbc2*rbc2);
1035 term4 = (-(2.0*ybd*terma2)/(termc2*rbd2) - (2.0*(xab*zbc-xbc*zab+xbd*(zia-zic)+zbd*(xic-xia))*terma)/(termc2)
1036 +(term5*terma2)/(termc*termss) - (2.0*ybc*terma2)/(termc2*rbc2) - (2.0*yab*terma2)/(termc2*rab2))
1037 *( (ybdzab)/termc - (term1xc*terma)/termss2 - (xbc*terma)/(rbc2*termc));
1038 dedxicyib = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
1039
1040 term5 = (4.0*xbc*yab*dot)/(rrab2rbc22) - (8.0*xbc*ybc*dot2)/(rrab2rbc22*rbc2) + (4.0*xab*ybc*dot)/(rrab2rbc22)
1041 - (2.0*xab*yab)/(rab2rbc2);
1042 term1 = ( (ybdzab)/termc - (term1xc*terma)/termss2 - (xbc*terma)/(termcrbc2))
1043 *( (xabzbd)/termc - (term1yc*terma)/termss2 - (ybc*terma)/(termcrbc2));
1044 term2 = -(term1xc*(xabzbd))/termss2
1045 -(xbc*(xabzbd))/(termcrbc2)
1046 -(term1yc*(ybdzab))/termss2
1047 -(ybc*(ybdzab))/(termcrbc2)
1048 +(3.0*term1xc*term1yc*terma)/(terms4)
1049 -(term5*terma)/termss2
1050 +(ybc*term1xc*terma)/(2.0*rbc2*termss)
1051 +(xbc*term1yc*terma)/(2.0*termss*rbc2)
1052 +(3.0*xbc*ybc*terma)/(termcrbc2*rbc2);
1053 term4 = (-(2.0*(xabzbd)*terma)/(termc2) + (term1yc*terma2)/(termc*termss)
1054 +(2.0*ybc*terma2)/(termc2*rbc2))
1055 *( (ybdzab)/termc - (term1xc*terma)/termss2 - (xbc*terma)/(termcrbc2));
1056 dedxicyic = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
1057
1058 term1 = (-(ybd*terma)/(termc*rbd2) + (xbczab)/termc)*( (ybdzab)/termc
1059 -(term1yc*terma)/termss2 - (xbc*terma)/(termcrbc2));
1060 term2 = -(ybd*(ybdzab))/(termc*rbd2)
1061 +(ybd*term1xc*terma)/(2.0*termss*rbd2)
1062 +(xbc*ybd*terma)/(termcrbc2*rbd2)
1063 -((xbczab)*term1xc)/termss2
1064 -(xbc*(xbczab))/(termcrbc2)
1065 +zab/termc;
1066 term4 = ( (2.0*ybd*terma2)/(termc2*rbd2) - (2.0*(xbczab)*terma)/(termc2))
1067 *( (ybdzab)/termc - (term1xc*terma)/termss2 - (xbc*terma)/(rbc2*termc));
1068 dedxicyid = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
1069
1070 term5 = (4.0*xbc*zbc*dot)/(rrab2rbc22) + (4.0*xab*zab*dot)/(rrab22rbc2) - (2.0*xab*zbc)/rab2rbc2
1071 -(4.0*xbc*zab*dot2)/(rab2rbc2*rab2rbc2);
1072 term1 = ( (ybdzab)/termc - (term1xc*terma)/termss2 - (xbc*terma)/(termcrbc2))
1073 *( (xbcybd)/termc - (term1za*terma)/termss2 - (zab*terma)/(termcrab2));
1074 term2 = -(term1xc*(xbcybd))/termss2
1075 -(xbc*(xbcybd))/(termcrbc2)
1076 +ybd/termc
1077 -(zab*(ybdzab))/(termcrab2)
1078 -(term1za*(ybdzab))/termss2
1079 +(zab*term1xc*terma)/(2.0*rab2*termss)
1080 -(term5*terma)/termss2
1081 +(xbc*zab*terma)/(rab2*rbc2*termc)
1082 +(3.0*term1xc*term1za*terma)/(terms4)
1083 +(xbc*term1za*terma)/(2.0*rbc2*termss);
1084 term4 = (-(2.0*(xbcybd)*terma)/(termc2) + (2.0*zab*terma2)/(termc2*rab2)
1085 +(term1za*terma2)/(termc*termss))
1086 *( (ybdzab)/termc - (term1xc*terma)/termss2 - (xbc*terma)/(rbc2*termc));
1087 dedxiczia = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
1088
1089 term5 = -(2.0*zbc*dot2)/(rrab2rbc22) - (2.0*ziabc*dot)/rab2rbc2 - (2.0*zab*dot2)/(rrab22rbc2);
1090 term3 = (4.0*zab*xbc*dot2)/(rab2rbc2*rab2rbc2) - (4.0*xab*zbc*dot)/(rrab2rbc22) - (2.0*ziabc*xab)/rab2rbc2
1091 +(4.0*xbc*ziabc*dot)/(rrab22rbc2) - (4.0*zab*xab*dot)/(rrab22rbc2)
1092 +(8.0*xbc*zbc*dot2)/(rrab22rbc2*rab2);
1093 term1 = ( (ybdzab)/termc - (term1xc*terma)/termss2 - (xbc*terma)/(termcrbc2))
1094 *( (zbd*terma)/(termc*rbd2) + (xbc*yab-xab*ybc+xbd*(yic-yia)+ybd*(xia-xic))/termc
1095 +(zbc*terma)/(termcrbc2) + (zab*terma)/(termcrab2) - (term5*terma)/termss2);
1096 term2 = (zbd*(ybdzab))/(termc*rbd2)
1097 -(zbd*term1xc*terma)/(2.0*termss*rbd2)
1098 -(xbc*zbd*terma)/(rbc2*rbd2*termc)
1099 -(term1xc*(xbc*yab-xab*ybc+xbd*(yic-yia)+ybd*(xia-xic)))/termss2
1100 -(xbc*(xbc*yab-xab*ybc+xbd*(yic-yia)+ybd*(xia-xic)))/(termcrbc2)
1101 +(yab-ybd)/termc
1102 +(zbc*(ybdzab))/(termcrbc2)
1103 +(zab*(ybdzab))/(termcrab2)
1104 -(term5*(ybdzab))/termss2
1105 -(zbc*term1xc*terma)/(2.0*termss*rbc2)
1106 -(zab*term1xc*terma)/(2.0*termss*rab2)
1107 -(term3*terma)/termss2
1108 -(3.0*xbc*zbc*terma)/(termcrbc2*rbc2)
1109 -(zab*xbc*terma)/(termcrab2*rbc2)
1110 +(3.0*term5*term1xc*terma)/(terms4)
1111 +(xbc*term5*terma)/(termss*rbc2);
1112 term4 = (-(2.0*zbd*terma2)/(termc2*rbd2) - (2.0*(xbc*yab-xab*ybc+xbd*(yic-yia)+ybd*(xia-xic))*terma)/(termc2)
1113 +(term5*terma2)/(termc*termss) - (2.0*zbc*terma2)/(termc2*rbc2) - (2.0*zab*terma2)/(termc2*rab2))
1114 *( (ybdzab)/termc - (term1xc*terma)/termss2 - (xbc*terma)/(rbc2*termc));
1115 dedxiczib = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
1116
1117 term5 = (4.0*xbc*zab*dot)/(rrab2rbc22) + (4.0*xab*zbc*dot)/(rrab2rbc22) - (2.0*xab*zab)/rab2rbc2
1118 - (8.0*xbc*zbc*dot2)/(rbc2*rrab2rbc22);
1119 term1 = ( (ybdzab)/termc - (term1xc*terma)/termss2 - (xbc*terma)/(termcrbc2))
1120 *( (yabxbd)/termc - (term1zca)/termss2 - (zbc*terma)/(termcrbc2));
1121 term2 = -(term1xc*(yabxbd))/termss2
1122 -(xbc*(yabxbd))/(rbc2*termc)
1123 -(term1zc*(ybdzab))/termss2
1124 -(zbc*(ybdzab))/(termcrbc2)
1125 +(3.0*term1zc*term1xc*terma)/(terms4)
1126 -(term5*terma)/(2.0*termss*rbc2)
1127 +(xbc*term1zca)/(2.0*rbc2*termss)
1128 +(zbc*term1xc*terma)/(2.0*rbc2*termss)
1129 +(3.0*xbc*zbc*terma)/(rbc2*rbc2*termc);
1130 term4 = (-(2.0*(yabxbd)*terma)/(termc2) + (term1zca*terma)/(termc*termss)
1131 +(2.0*zbc*terma2)/(rbc2*termc2))
1132 *( (ybdzab)/termc - (term1xc*terma)/termss2 - (xbc*terma)/(rbc2*termc));
1133 dedxiczic = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
1134
1135 term1 = (-(zbd*terma)/(termc*rbd2) + (xabybc)/termc)*( (ybdzab)/termc
1136 -(term1xc*terma)/termss2 - (xbc*terma)/(termcrbc2));
1137 term2 = -(zbd*(ybdzab))/(rbd2*termc)
1138 +(term1xc*zbd*terma)/(2.0*termss*rbd2)
1139 +(xbc*zbd*terma)/(rbc2*rbd2*termc)
1140 -(term1xc*(xabybc))/termss2
1141 -(xbc*(xabybc))/(rbc2*termc)
1142 -yab/termc;
1143 term4 = ( (2.0*zbd*terma2)/(termc2*rbd2) - (2.0*(xabybc)*terma)/(termc2))
1144 *( (ybdzab)/termc - (term1xc*terma)/termss2 - (xbc*terma)/(rbc2*termc));
1145 dedxiczid = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
1146
1147 term1 = -(xbd*terma)/(termc*rbd2) + (yabzbc)/termc;
1148 term2 = (3.0*xbd2*terma)/(termcrbd22) - (2.0*xbd*(yabzbc))/(termc*rbd2)
1149 -(terma)/(termc*rbd2);
1150 term4 = ((2.0*xbd*terma2)/(termc2*rbd2) - (2.0*(yabzbc)*terma)/(termc2))
1151 *(-(xbd*terma)/(termc*rbd2) + (yabzbc)/termc );
1152 dedxidxid = ddtdenom*term1*term1 + ddt1denom*term2 - ddt2denom*term4;
1153
1154
1155 term1 = (-(xbd*terma)/(termc*rbd2)+(yabzbc)/termc)*( (xbdzbc)/termc
1156 -(term1ya*terma)/termss2 - (yab*terma)/(termcrab2));
1157 term2 = -(xbd*(xbdzbc))/(termc*rbd2)
1158 +(xbd*term1ya*terma)/(2.0*termss*rbd2)
1159 +(xbd*yab*terma)/(termcrab2*rbd2)
1160 -(term1ya*(yabzbc))/termss2
1161 +(zbc)/termc
1162 -(yab*(yabzbc))/(termcrab2);
1163 term4 = (-(2.0*(xbdzbc)*terma)/(termc2) + (term1ya*terma2)/(termc*termss)
1164 +(2.0*yab*terma2)/(termc2*rab2))
1165 *( -(xbd*terma)/(termc*rbd2) + (yabzbc)/termc );
1166 dedxidyia = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
1167
1168 term5 = -(2.0*ybc*dot2)/(rrab2rbc22) - (2.0*yiabc*dot)/rab2rbc2 - (2.0*yab*dot2)/(rrab22rbc2);
1169 term1 = (-(xbd*terma)/(termc*rbd2)+(yabzbc)/termc)*( (ybd*terma)/(termc*rbd2)
1170 +(xab*zbc-xbc*zab+xbd*(zia-zic)+zbd*(xic-xia))/termc - (term5*terma)/termss2
1171 +(ybc*terma)/(termcrbc2) + (yab*terma)/(termcrab2));
1172 term2 = -(3.0*xbd*ybd*terma)/(termcrbd22)
1173 +(ybd*(yabzbc))/(termc*rbd2)
1174 -(xbd*(xab*zbc-xbc*zab+xbd*(zia-zic)+zbd*(xic-xia)))/(termc*rbd2)
1175 +(xbd*term5*terma)/(2.0*termss*rbd2)
1176 -(xbd*ybc*terma)/(termcrbc2*rbd2)
1177 -(xbd*yab*terma)/(termcrab2*rbd2)
1178 -(term5*(yabzbc))/termss2
1179 +(ybc*(yabzbc))/(termcrbc2)
1180 +(zab-zbc)/termc
1181 +(yab*(yabzbc))/(termcrab2);
1182 term4 = (-(2.0*ybd*terma2)/(termc2*rbd2) - (2.0*(xab*zbc-xbc*zab+xbd*(zia-zic)+zbd*(xic-xia))*terma)/(termc2)
1183 +(term5*terma2)/(termc*termss) - (2.0*ybc*terma2)/(termc2*rbc2) - (2.0*yab*terma2)/(termc2*rab2))
1184 *(-(xbd*terma)/(termc*rbd2) + (yabzbc)/termc );
1185 dedxidyib = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
1186
1187 term1 = (-(xbd*terma)/(termc*rbd2)+(yabzbc)/termc)*( (xabzbd)/termc
1188 -(term1yc*terma)/termss2 - (ybc*terma)/(termcrbc2));
1189 term2 = -(xbd*(xabzbd))/(termc*rbd2)
1190 +(xbd*term1yc*terma)/(2.0*termss*rbd2)
1191 +(xbd*ybc*terma)/(termcrbc2*rbd2)
1192 -(term1yc*(yabzbc))/termss2
1193 -(ybc*(yabzbc))/(rbc2*termc)
1194 -zab/termc;
1195 term4 = (-(2.0*(xabzbd)*terma)/(termc2) + (term1yc*terma2)/(termc*termss)
1196 +(2.0*ybc*terma2)/(rbc2*termc2))
1197 *(-(xbd*terma)/(termc*rbd2) + (yabzbc)/termc );
1198 dedxidyic = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
1199
1200 term1 = (-(ybd*terma)/(termc*rbd2) + (xbczab)/termc)*( -(xbd*terma)/(termc*rbd2)
1201 +(yabzbc)/termc);
1202 term2 = (3.0*xbd*ybd*terma)/(termcrbd22)
1203 -(xbd*(xbczab))/(termc*rbd2)
1204 -(ybd*(yabzbc))/(termc*rbd2);
1205 term4 = ( (2.0*ybd*terma2)/(termc2*rbd2) - (2.0*(xbczab)*terma)/(termc2))
1206 *(-(xbd*terma)/(termc*rbd2) + (yabzbc)/termc);
1207 dedxidyid = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
1208
1209 term1 = (-(xbd*terma)/(termc*rbd2)+(yabzbc)/termc)*( (xbcybd)/termc
1210 -(zab*terma)/(termcrab2) - (term1za*terma)/termss2);
1211 term2 = -(xbd*(xbcybd))/(termc*rbd2)
1212 +(xbd*zab*terma)/(termcrab2*rbd2)
1213 +(xbd*term1za*terma)/(2.0*termss*rbd2)
1214 -(ybc)/termc
1215 -(zab*(yabzbc))/(termcrab2)
1216 -(term1za*(yabzbc))/termss2;
1217 term4 = (-(2.0*(xbd*ybc-ybd*xbc)*terma)/(termc2) + (term1za*terma2)/(termc*termss)
1218 +(2.0*zab*terma2)/(termc2*rab2))
1219 *(-(xbd*terma)/(termc*rbd2) + (yabzbc)/termc );
1220 dedxidzia = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
1221
1222 term5 = -(2.0*zbc*dot2)/(rrab2rbc22) - (2.0*ziabc*dot)/rab2rbc2 - (2.0*zab*dot2)/(rrab22rbc2);
1223 term1 = (-(xbd*terma)/(termc*rbd2) + (yabzbc)/termc)*( (zbd*terma)/(termc*rbd2)
1224 +(xbc*yab-xab*ybc+xbd*(yic-yia)+ybd*(xia-xic))/termc + (zbc*terma)/(termcrbc2)
1225 +(zab*terma)/(termcrab2) - (term5*terma)/termss2);
1226 term2 = -(3.0*xbd*zbd*terma)/(termcrbd22)
1227 -(xbd*(xbc*yab-xab*ybc+xbd*(yic-yia)+ybd*(xia-xic)))/(termc*rbd2)
1228 +(zbd*(yabzbc))/(termc*rbd2)
1229 -(xbd*zbc*terma)/(termcrbc2*rbd2)
1230 -(xbd*zab*terma)/(termcrab2*rbd2)
1231 +(xbd*term5*terma)/(2.0*termss*rbd2)
1232 +(zbc*(yabzbc))/(termcrbc2)
1233 +(ybc-yab)/termc
1234 +(zab*(yabzbc))/(termcrab2)
1235 -(term5*(yabzbc))/termss2;
1236 term4 = (-(2.0*zbd*terma2)/(termc2*rbd2) - (2.0*(xbc*yab-xab*ybc+xbd*(yic-yia)+ybd*(xia-xic))*terma)/(termc2)
1237 +(term5*terma2)/(termc*termss) - (2.0*zbc*terma2)/(termc2*rbc2) - (2.0*zab*terma2)/(termc2*rab2))
1238 *(-(xbd*terma)/(termc*rbd2) + (yabzbc)/termc );
1239 dedxidzib = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
1240
1241 term1 = (-(xbd*terma)/(termc*rbd2)+(yabzbc)/termc)*( (yabxbd)/termc
1242 -(term1zca)/termss2 - (zbc*terma)/(termcrbc2));
1243 term2 = -(xbd*(yabxbd))/(termc*rbd2)
1244 +(xbd*term1zca)/(2.0*termss*rbd2)
1245 +(xbd*zbc*terma)/(termcrbc2*rbd2)
1246 -(term1zc*(yabzbc))/termss2
1247 -(zbc*(yabzbc))/(rbc2*termc)
1248 +yab/termc;
1249 term4 = (-(2.0*(yabxbd)*terma)/(termc2) + (term1zca*terma)/(termc*termss)
1250 +(2.0*zbc*terma2)/(rbc2*termc2))
1251 *(-(xbd*terma)/(termc*rbd2) + (yabzbc)/termc );
1252 dedxidzic = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
1253
1254 term1 = (-(zbd*terma)/(termc*rbd2) + (xabybc)/termc)*(-(xbd*terma)/(termc*rbd2)
1255 +(yabzbc)/termc);
1256 term2 = (3.0*xbd*zbd*terma)/(termcrbd22)
1257 -(xbd*(ybc*xab-yab*xbc))/(termc*rbd2)
1258 -(zbd*(yabzbc))/(termc*rbd2);
1259 term4 = ( (2.0*zbd*terma2)/(termc2*rbd2) - (2.0*(ybc*xab-yab*xbc)*terma)/(termc2))
1260 *(-(xbd*terma)/(termc*rbd2) + (yabzbc)/termc );
1261 dedxidzid = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
1262
1263 term3 = (8.0*yab*ybc*dot)/(rrab22rbc2)- (2.0*ybc2)/rab2rbc2 - (8.0*yab2*dot2)/(rab2*rrab22rbc2)
1264 + (2.0*dot2)/(rrab22rbc2);
1265 term1 = term1aa(yab, xbdzbc, terma, term1ya, termc, termss2, termcrab2);
1266 term2 = -(term1ya*(xbdzbc))/(termss)
1267 -(2.0*yab*(xbdzbc))/(termcrab2)
1268 +(3.0*terma*term1ya*term1ya)/(terms4)
1269 -(terma*term3)/termss2
1270 +(yab*term1ya*terma)/(termss*rab2)
1271 +(3.0*yab2*terma)/(rab2*termcrab2)
1272 -terma/(termcrab2);
1273 term4 = (-(2.0*terma*(xbdzbc))/(termc2)
1274 +(term1ya*terma2)/(termc*termss)
1275 +(2.0*yab*terma2)/(termc2*rab2) )
1276 *( (xbdzbc)/termc - (term1ya*terma)/termss2
1277 -(yab*terma)/(termcrab2));
1278 dedyiayia = ddtdenom*term1*term1 + ddt1denom*term2 - ddt2denom*term4;
1279
1280 term5 = -(2.0*ybc*dot2)/(rrab2rbc22) - (2.0*yiabc*dot)/rab2rbc2 - (2.0*yab*dot2)/(rrab22rbc2);
1281 term3 = (4.0*yab*ybc*dot2)/(rab2rbc2*rab2rbc2) - (4.0*ybc2*dot2)/(rrab2rbc22) - (2.0*yiabc*ybc)/rab2rbc2
1282 +(4.0*yab*yiabc*dot)/(rrab22rbc2) - (4.0*yab*ybc*dot)/(rrab22rbc2) +(2.0*dot)/rab2rbc2
1283 +(8.0*yab2*dot2)/(rrab22rbc2*rab2) - (2.0*dot2)/(rrab2rbc22);
1284 term1 = ( (xbdzbc)/termc - (term1ya*terma)/termss2 - (yab*terma)/(termcrab2))
1285 *( (ybd*terma)/(termc*rbd2) + (xab*zbc-xbc*zab+xbd*(zia-zic)+zbd*(xic-xia))/termc
1286 -(term5*terma)/termss2 + (ybc*terma)/(termcrbc2) + (yab*terma)/(termcrab2));
1287 term2 = (ybd*(xbdzbc))/(termc*rbd2)
1288 -(ybd*term1ya*terma)/(2.0*termss*rbd2)
1289 -(yab*ybd*terma)/(rab2*rbd2*termc)
1290 -(term5*(xbdzbc))/termss2
1291 +(ybc*(xbdzbc))/(termcrbc2)
1292 +(yab*(xbdzbc))/(termcrab2)
1293 -(term1ya*(xab*zbc-xbc*zab+xbd*(zia-zic)+zbd*(xic-xia)))/termss2
1294 -(yab*(xab*zbc-xbc*zab+xbd*(zia-zic)+zbd*(xic-xia)))/(termcrab2)
1295 +(3.0*term5*term1ya*terma)/(terms4)
1296 -(term3*terma)/termss2
1297 +(yab*term5*terma)/(2.0*termss*rab2)
1298 -(ybc*term1ya*terma)/(2.0*termss*rbc2)
1299 -(yab*term1ya*terma)/(2.0*termss*rab2)
1300 -(yab*ybc*terma)/(termcrab2*rbc2)
1301 -(3.0*yab2*terma)/(termcrab2*rab2)
1302 +terma/(termcrab2);
1303 term4 = (-(2.0*ybd*terma2)/(termc2*rbd2) - (2.0*(xab*zbc-xbc*zab+xbd*(zia-zic)+zbd*(xic-xia))*terma)/(termc2)
1304 +(term5*terma2)/(termc*termss) - (2.0*ybc*terma2)/(termc2*rbc2)
1305 -(2.0*yab*terma2)/(termc2*rab2))
1306 *( (xbdzbc)/termc - (term1ya*terma)/termss2 - (yab*terma)/(termcrab2));
1307 dedyiayib = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
1308
1309 term5 = (4.0*ybc2*dot)/(rrab2rbc22) + (4.0*yab2*dot)/(rrab22rbc2) - (4.0*yab*ybc*dot2)/(rab2rbc2*rab2rbc2)
1310 - (2.0*yab*ybc)/rab2rbc2;
1311 term1 = ( (xabzbd)/termc - (term1yc*terma)/termss2 - (ybc*terma)/(termcrbc2))
1312 *( (xbdzbc)/termc - (term1ya*terma)/termss2 - (yab*terma)/(termcrab2));
1313 term2 = -(term1ya*(xabzbd))/termss2
1314 -(yab*(xabzbd))/(termcrab2)
1315 -(term1yc*(xbdzbc))/termss2
1316 -(ybc*(xbdzbc))/(rbc2*termc)
1317 +(3.0*term1yc*term1ya*terma)/(terms4)
1318 -(term5*terma)/termss2
1319 +(yab*term1yc*terma)/(2.0*termss*rab2)
1320 +(ybc*term1ya*terma)/(2.0*termss*rbc2)
1321 +(yab*ybc*terma)/(rab2*rbc2*termc);
1322 term4 = (-(2.0*(xabzbd)*terma)/(termc2) + (term1yc*terma2)/(termc*termss)
1323 +(2.0*ybc*terma2)/(rbc2*termc2))
1324 *( (xbdzbc)/termc - (term1ya*terma)/termss2 - (yab*terma)/(termcrab2));
1325 dedyiayic = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
1326
1327 term1 = (-(ybd*terma)/(termc*rbd2) + (xbczab)/termc)*( (xbdzbc)/termc
1328 -(term1ya*terma)/termss2 - (yab*terma)/(termcrab2));
1329 term2 = -(ybd*(xbdzbc))/(termc*rbd2)
1330 +(ybd*term1ya*terma)/(2.0*termss*rbd2)
1331 +(yab*ybd*terma)/(rab2*rbd2*termc)
1332 -(term1ya*(xbczab))/termss2
1333 -(yab*(xbczab))/(termcrab2);
1334 term4 = ( (2.0*ybd*terma2)/(termc2*rbd2) - (2.0*(xbczab)*terma)/(termc2))
1335 *( (xbdzbc)/termc - (term1ya*terma)/termss2 - (yab*terma)/(termcrab2));
1336 dedyiayid = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
1337
1338 term5 = (4.0*ybc*zab*dot)/(rrab22rbc2) + (4.0*yab*zbc*dot)/(rrab22rbc2) - (8.0*yab*zab*dot2)/(rrab22rbc2*rab2)
1339 - (2.0*zbc*ybc)/rab2rbc2;
1340 term1 = ( (xbdzbc)/termc - (term1ya*terma)/termss2 -(yab*terma)/(termcrab2))
1341 *( (xbcybd)/termc - (zab*terma)/(termcrab2) - (term1za*terma)/termss2);
1342 term2 = -(term1ya*(ybd*xbc-xbd*ybc))/termss2
1343 -(yab*(ybd*xbc-xbd*ybc))/(termcrab2)
1344 -(zab*(xbdzbc))/(termcrab2)
1345 -(term1za*(xbdzbc))/termss2
1346 +(zab*term1ya*terma)/(2.0*termss*rab2)
1347 +(3.0*yab*zab*terma)/(termcrab2*rab2)
1348 -(term5*terma)/termss2
1349 +(3.0*term1ya*term1za*terma)/(terms4)
1350 +(yab*term1za*terma)/(2.0*termss*rab2);
1351 term4 = (-(2.0*(ybd*xbc-xbd*ybc)*terma)/(termc2) + (2.0*zab*terma2)/(termc2*rab2)
1352 +(term1za*terma2)/(termc*termss))
1353 *( (xbdzbc)/termc - (term1ya*terma)/termss2 - (yab*terma)/(termcrab2));
1354 dedyiazia = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
1355
1356 term5 = -(2.0*zbc*dot2)/(rrab2rbc22) - (2.0*ziabc*dot)/rab2rbc2 - (2.0*zab*dot2)/(rrab22rbc2);
1357 term3 = (4.0*yab*zbc*dot2)/(rab2rbc2*rab2rbc2) - (4.0*ybc*zbc*dot)/(rrab2rbc22) - (2.0*ziabc*ybc)/rab2rbc2
1358 +(4.0*yab*ziabc*dot)/(rrab22rbc2) - (4.0*zab*ybc*dot)/(rrab22rbc2)
1359 +(8.0*yab*zab*dot2)/(rrab22rbc2*rab2);
1360 term1 = ( (xbdzbc)/termc - (term1ya*terma)/termss2 -(yab*terma)/(termcrab2))
1361 *( (zbd*terma)/(termc*rbd2) + (xbc*yab-xab*ybc+xbd*(yic-yia)+ybd*(xia-xic))/termc
1362 +(zbc*terma)/(termcrbc2) + (zab*terma)/(termcrab2) - (term5*terma)/termss2);
1363 term2 = (zbd*(xbdzbc))/(termc*rbd2)
1364 -(term1ya*zbd*terma)/(2.0*termss*rbd2)
1365 -(yab*zbd*terma)/(termcrab2*rbd2)
1366 -(term1ya*(xbc*yab-xab*ybc+xbd*(yic-yia)+ybd*(xia-xic)))/termss2
1367 -(yab*(xbc*yab-xab*ybc+xbd*(yic-yia)+ybd*(xia-xic)))/(termcrab2)
1368 +(xbc-xbd)/termc
1369 +(zbc*(xbdzbc))/(termcrbc2)
1370 +(zab*(xbdzbc))/(termcrab2)
1371 -(term5*(xbdzbc))/termss2
1372 -(zbc*term1ya*terma)/(2.0*termss*rbc2)
1373 -(zab*term1ya*terma)/(2.0*termss*rab2)
1374 -(yab*zbc*terma)/(termcrab2*rbc2)
1375 -(3.0*yab*zab*terma)/(termcrab2*rab2)
1376 -(term3*terma)/termss2
1377 +(3.0*term1ya*term5*terma)/(terms4)
1378 +(yab*term5*terma)/(2.0*termss*rab2);
1379 term4 = (-(2.0*zbd*terma2)/(termc2*rbd2) - (2.0*(xbc*yab-xab*ybc+xbd*(yic-yia)+ybd*(xia-xic))*terma)/(termc2)
1380 -(2.0*zbc*terma2)/(termc2*rbc2) - (2.0*zab*terma2)/(termc2*rab2)
1381 +(term5*terma2)/(termc*termss))
1382 *( (xbdzbc)/termc - (term1ya*terma)/termss2 - (yab*terma)/(termcrab2));
1383 dedyiazib = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
1384
1385 term5 = (4.0*ybc*zbc*dot)/(rrab2rbc22) + (4.0*yab*zab*dot)/(rrab22rbc2) - (4.0*yab*zbc*dot2)/(rab2rbc2*rab2rbc2)
1386 - (2.0*zab*ybc)/rab2rbc2;
1387 term1 = ( (yabxbd)/termc - (term1zca)/termss2 - (zbc*terma)/(termcrbc2))
1388 *( (xbdzbc)/termc - (term1ya*terma)/termss2 - (yab*terma)/(termcrab2));
1389 term2 = -(term1ya*(yabxbd))/termss2
1390 -(yab*(yabxbd))/(termcrab2)
1391 + xbd/termc
1392 -(term1zc*(xbdzbc))/termss2
1393 -(zbc*(xbdzbc))/(rbc2*termc)
1394 +(3.0*term1zc*term1ya*terma)/(terms4)
1395 -(term5*terma)/termss2
1396 +(yab*term1zca)/(2.0*termss*rab2)
1397 +(zbc*term1ya*terma)/(2.0*termss*rbc2)
1398 +(yab*zbc*terma)/(rab2*rbc2*termc);
1399 term4 = (-(2.0*(yabxbd)*terma)/(termc2) + (term1zca*terma)/(termc*termss)
1400 +(2.0*zbc*terma2)/(rbc2*termc2))
1401 *( (xbdzbc)/termc - (term1ya*terma)/termss2 - (yab*terma)/(termcrab2));
1402 dedyiazic = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
1403
1404 term1 = (-(zbd*terma)/(termc*rbd2) + (xab*ybc-xbc*yab)/termc)*( (xbdzbc)/termc
1405 -(term1ya*terma)/termss2 - (yab*terma)/(termcrab2));
1406 term2 = -(zbd*(xbdzbc))/(termc*rbd2)
1407 +(zbd*term1ya*terma)/(2.0*termss*rbd2)
1408 +(yab*zbd*terma)/(rab2*rbd2*termc)
1409 -(term1ya*(xabybc))/termss2
1410 -(yab*(xabybc))/(termcrab2)
1411 - xbc/termc;
1412 term4 = ( (2.0*zbd*terma2)/(termc2*rbd2) - (2.0*(xabybc)*terma)/(termc2))
1413 *( (xbdzbc)/termc - (term1ya*terma)/termss2 - (yab*terma)/(termcrab2));
1414 dedyiazid = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
1415
1416 term5 = -(2.0*ybc*dot2)/(rrab2rbc22) - (2.0*yiabc*dot)/rab2rbc2 - (2.0*yab*dot2)/(rrab22rbc2);
1417 term3 = -(8.0*ybc2*dot2)/(rrab2rbc22*rbc2)
1418 -(8.0*yiabc*ybc*dot)/(rrab2rbc22) + (2.0*dot2)/(rrab2rbc22)
1419 -(8.0*yab*ybc*dot2)/(rab2rbc2*rab2rbc2) - (8.0*yab*yiabc)/(rab2rbc2)
1420 -(4.0*dot)/rab2rbc2 - (8.0*yab2*dot2)/(rrab22rbc2) + (2.0*dot2)/(rrab22rbc2)
1421 -(2.0*yiabc*yiabc)/rab2rbc2;
1422 term1 = (ybd*terma)/(termc*rbd2) + xabzbc/termc
1423 -(term5*terma)/termss2 + (ybc*terma)/(termcrbc2) + (yab*terma)/(termcrab2);
1424 term2 = (3.0*ybd2*terma)/(termcrbd22)
1425 +(2.0*ybd*xabzbc)/(termc*rbd2)
1426 -(term5*ybd*terma)/(termss*rbd2)
1427 +(2.0*ybc*ybd*terma)/(termc*rbd2*rbc2)
1428 +(2.0*yab*ybd*terma)/(termc*rbd2*rab2)
1429 -terma/(termc*rbd2)
1430 -(term5*xabzbc)/(termss)
1431 +(2.0*ybc*xabzbc)/(termcrbc2)
1432 +(2.0*yab*xabzbc)/(termcrab2)
1433 +(3.0*term5*term5*terma)/(terms4)
1434 -(term3*terma)/termss2
1435 -(ybc*term5*terma)/(termss*rbc2)
1436 -(yab*term5*terma)/(termss*rab2)
1437 +(3.0*ybc2*terma)/(termcrbc2*rbc2)
1438 +(2.0*yab*ybc*terma)/(termcrab2*rbc2)
1439 +(3.0*yab2*terma)/(termcrab2*rab2)
1440 -terma/(termcrab2) - terma/(termcrbc2);
1441 term4 = ( -(2.0*ybd*terma2)/(termc2*rbd2)
1442 -(2.0*xabzbc*terma)/(termc2)
1443 +(term5*terma2)/(termc*termss) - (2.0*ybc*terma2)/(termc2*rbc2)
1444 -(2.0*yab*terma2)/(termc2*rab2))
1445 *( (ybd*terma)/(termc*rbd2) + xabzbc/termc
1446 +(ybc*terma)/(termcrbc2) + (yab*terma)/(termcrab2) - (term5*terma)/termss2);
1447 dedyibyib = ddtdenom*term1*term1 + ddt1denom*term2 - ddt2denom*term4;
1448
1449 term3 = (8.0*ybc2*dot2)/(rrab2rbc22*rbc2) - (4.0*yab*ybc*dot)/(rrab2rbc22)
1450 +(4.0*ybc*dot*yiabc)/(rrab2rbc22) + (4.0*yab*ybc*dot2)/(rab2rbc2*rab2rbc2)
1451 -(2.0*dot2)/(rrab2rbc22) - (2.0*yab*yiabc)/rab2rbc2 - (4.0*yab2*dot)/(rrab22rbc2)
1452 +(2.0*dot)/rab2rbc2;
1453 term5 = -(2.0*ybc*dot2)/(rrab2rbc22) - (2.0*yiabc*dot)/rab2rbc2 - (2.0*yab*dot2)/(rrab22rbc2);
1454 term1 = ( (xabzbd)/termc - (term1yc*terma)/termss2 - (ybc*terma)/(termcrbc2))
1455 *( (ybd*terma)/(termc*rbd2) + xabzbc/termc
1456 -(term5*terma)/termss2 + (ybc*terma)/(termcrbc2) + (yab*terma)/(termcrab2));
1457 term2 = (ybd*(xabzbd))/(termc*rbd2)
1458 -(ybd*term1yc*terma)/(2.0*termss*rbd2)
1459 -(ybc*ybd*terma)/(termcrbc2*rbd2)
1460 -(term5*(xabzbd))/termss2
1461 +(ybc*(xabzbd))/(termcrbc2)
1462 +(yab*(xabzbd))/(termcrab2)
1463 -(term1yc*xabzbc)/termss2
1464 -(ybc*xabzbc)/(termcrbc2)
1465 +(3.0*term1yc*term5*terma)/(terms4)
1466 -(term3*terma)/termss2
1467 -(ybc*term1yc*terma)/(2.0*termss*rbc2)
1468 -(yab*term1yc*terma)/(2.0*termss*rab2)
1469 +(ybc*term5*terma)/(2.0*termss*rbc2)
1470 -(3.0*ybc2*terma)/(termcrbc2*rbc2)
1471 -(yab*ybc*terma)/(termcrbc2*rab2)
1472 +(terma)/(termcrbc2);
1473 term4 = (-(2.0*(xabzbd)*terma)/(termc2) + (term1yc*terma2)/(termc*termss)
1474 +(2.0*ybc*terma2)/(termc2*rbc2))
1475 *( (ybd*terma)/(termc*rbd2) + xabzbc/termc
1476 +(ybc*terma)/(termcrbc2) + (yab*terma)/(termcrab2) - (term5*terma)/termss2);
1477 dedyibyic = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
1478
1479 term5 = -(2.0*ybc*dot2)/(rrab2rbc22) - (2.0*yiabc*dot)/rab2rbc2 - (2.0*yab*dot2)/(rrab22rbc2);
1480 term1 = (-(ybd*terma)/(termc*rbd2) + (xbczab)/termc )*( (ybd*terma)/(termc*rbd2)
1481 +xabzbc/termc
1482 -(term5*terma)/termss2 + (ybc*terma)/(termcrbc2) + (yab*terma)/(termcrab2));
1483 term2 = -(3.0*ybd2*terma)/(termcrbd22)
1484 +(ybd*(xbczab))/(termc*rbd2)
1485 -(ybd*xabzbc)/(termc*rbd2)
1486 +(ybd*term5*terma)/(2.0*termss*rbd2)
1487 -(ybc*ybd*terma)/(termcrbc2*rbd2)
1488 -(yab*ybd*terma)/(termcrab2*rbd2)
1489 +terma/(termc*rbd2)
1490 -(term5*(xbczab))/termss2
1491 +(ybc*(xbczab))/(termcrbc2)
1492 +(yab*(xbczab))/(termcrab2);
1493 term4 = ( (2.0*ybd*terma2)/(termc2*rbd2) - (2.0*(xbczab))/(termc2))
1494 *( (ybd*terma)/(termc*rbd2) + xabzbc/termc
1495 +(ybc*terma)/(termcrbc2) + (yab*terma)/(termcrab2) - (term5*terma)/termss2);
1496 dedyibyid = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
1497
1498 term5 = -(2.0*ybc*dot2)/(rrab2rbc22) - (2.0*yiabc*dot)/rab2rbc2 - (2.0*yab*dot2)/(rrab22rbc2);
1499 term3 = (4.0*zab*ybc*dot2)/(rab2rbc2*rab2rbc2) - (4.0*zbc*ybc*dot)/(rrab2rbc22) - (2.0*yiabc*zbc)/rab2rbc2
1500 +(4.0*zab*yiabc*dot)/(rrab22rbc2) - (4.0*yab*zbc*dot)/(rrab22rbc2)
1501 +(8.0*zab*yab*dot2)/(rrab22rbc2*rab2);
1502 term1 = ( (ybd*terma)/(termc*rbd2) + xabzbc/termc
1503 -(term5*terma)/termss2 + (ybc*terma)/(termcrbc2) + (yab*terma)/(termcrab2))
1504 *( (xbcybd)/termc - (zab*terma)/(termcrab2) - (term1za*terma)/termss2);
1505 term2 = (ybd*(xbcybd))/(termc*rbd2)
1506 -(ybd*zab*terma)/(termcrab2*rbd2)
1507 -(ybd*term1za*terma)/(2.0*termss*rbd2)
1508 -(term5*(xbcybd))/termss2
1509 +(ybc*(xbcybd))/(termcrbc2)
1510 +(yab*(xbcybd))/(termcrab2)
1511 +(xbd-xbc)/termc
1512 -(zab*xabzbc)/(termcrab2)
1513 -(term1za*xabzbc)/termss2
1514 +(zab*term5*terma)/(2.0*termss*rab2)
1515 -(ybc*zab*terma)/(termcrab2*rbc2)
1516 -(3.0*yab*zab*terma)/(termcrab2*rab2)
1517 -(term3*terma)/termss2
1518 +(3.0*term5*term1za*terma)/(terms4)
1519 -(ybc*term1za*terma)/(2.0*termss*rbc2)
1520 -(yab*term1za*terma)/(2.0*termss*rab2);
1521 term4 = (-(2.0*(xbcybd)*terma)/(termc2) + (2.0*zab*terma2)/(termc2*rab2)
1522 +(term1za*terma2)/(termc*termss))
1523 *( (ybd*terma)/(termc*rbd2) + xabzbc/termc
1524 -(term5*terma)/termss2 + (ybc*terma)/(termcrbc2) + (yab*terma)/(termcrab2));
1525 dedyibzia = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
1526
1527 term5 = -(2.0*ybc*dot2)/(rrab2rbc22) - (2.0*yiabc*dot)/rab2rbc2 - (2.0*yab*dot2)/(rrab22rbc2);
1528 term6 = -(2.0*zbc*dot2)/(rrab2rbc22) - (2.0*ziabc*dot)/rab2rbc2 - (2.0*zab*dot2)/(rrab22rbc2);
1529 term3 = -(8.0*ybc*zbc*dot2)/(rrab2rbc22*rbc2) - (4.0*ybc*ziabc*dot)/(rrab2rbc22)
1530 -(4.0*zbc*dot*yiabc)/(rrab2rbc22) -(4.0*ybc*zab*dot2)/(rab2rbc2*rab2rbc2)
1531 -(4.0*yab*zbc*dot2)/(rab2rbc2*rab2rbc2) - (2.0*yiabc*ziabc)/rab2rbc2
1532 -(4.0*zab*dot*yiabc)/(rrab22rbc2) - (4.0*yab*dot*ziabc)/(rrab22rbc2)
1533 -(8.0*yab*zab*dot2)/(rrab22rbc2*rab2);
1534 term1 = ( (ybd*terma)/(termc*rbd2) + xabzbc/termc
1535 -(term5*terma)/termss2 + (ybc*terma)/(termcrbc2) + (yab*terma)/(termcrab2))
1536 *( (zbd*terma)/(termc*rbd2) + (yab*xbc-xab*ybc+xbd*(yic-yia)+ybd*(xia-xic))/termc
1537 +(zbc*terma)/(termcrbc2) + (zab*terma)/(termcrab2) - (term6*terma)/termss2);
1538 term2 = (3.0*ybd*zbd*terma)/(termcrbd22)
1539 +(ybd*(yab*xbc-xab*ybc+xbd*(yic-yia)+ybd*(xia-xic)))/(termc*rbd2)
1540 +(zbd*xabzbc)/(termc*rbd2)
1541 +(ybd*zbc*terma)/(termc*rbd2*rbc2)
1542 +(ybd*zab*terma)/(termc*rbd2*rab2)
1543 -(ybd*term6*terma)/(2.0*termss*rbd2)
1544 -(zbd*term5*terma)/(2.0*termss*rbd2)
1545 +(ybc*zbd*terma)/(termcrbc2*rbd2)
1546 +(yab*zbd*terma)/(termcrab2*rbd2)
1547 -(term5*(yab*xbc-xab*ybc+xbd*(yic-yia)+ybd*(xia-xic)))/termss2
1548 +(ybc*(yab*xbc-xab*ybc+xbd*(yic-yia)+ybd*(xia-xic)))/(termcrbc2)
1549 +(yab*(yab*xbc-xab*ybc+xbd*(yic-yia)+ybd*(xia-xic)))/(termcrab2)
1550 +(zbc*xabzbc)/(termcrbc2)
1551 +(zab*xabzbc)/(termcrab2)
1552 -(term6*xabzbc)/termss2
1553 -(zbc*term5*terma)/(2.0*termss*rbc2)
1554 -(zab*term5*terma)/(2.0*termss*rab2)
1555 +(3.0*ybc*zbc*terma)/(termcrbc2*rbc2)
1556 +(ybc*zab*terma)/(termcrbc2*rab2)
1557 +(yab*zbc*terma)/(termcrbc2*rab2)
1558 +(3.0*yab*zab*terma)/(termcrab2*rab2)
1559 -(term3*terma)/termss2
1560 +(3.0*term5*term6*terma)/(terms4)
1561 -(ybc*term6*terma)/(2.0*termss*rbc2)
1562 -(yab*term6*terma)/(2.0*termss*rab2);
1563 term4 = (-(2.0*zbd*terma2)/(termc2) - (2.0*(yab*xbc-xab*ybc+xbd*(yic-yia)+ybd*(xia-xic))*terma)/(termc2)
1564 -(2.0*zbc*terma2)/(termc2*rbc2) - (2.0*zab*terma2)/(termc2*rab2)
1565 +(term6*terma2)/(termc*termss))
1566 *( (ybd*terma)/(termc*rbd2) + xabzbc/termc
1567 -(term5*terma)/termss2 + (ybc*terma)/(termcrbc2) + (yab*terma)/(termcrab2));
1568 dedyibzib = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
1569
1570 term5 = -(2.0*ybc*dot2)/(rrab2rbc22) - (2.0*yiabc*dot)/rab2rbc2 - (2.0*yab*dot2)/(rrab22rbc2);
1571 term3 = (4.0*yab*zbc*dot2)/(rab2rbc2*rab2rbc2) - (4.0*yab*zab*dot)/(rrab2rbc22) - (2.0*yiabc*zab)/rab2rbc2
1572 +(4.0*zbc*yiabc*dot)/(rrab2rbc22) - (4.0*zab*ybc*dot)/(rrab2rbc22)
1573 +(8.0*zbc*ybc*dot2)/(rrab2rbc22*rbc2);
1574 term1 = ( (xbd*yab-ybd*xab)/termc - (term1zca)/termss2 - (zbc*terma)/(termcrbc2))
1575 *( (ybd*terma)/(termc*rbd2) + xabzbc/termc
1576 -(term5*terma)/termss2 + (ybc*terma)/(termcrbc2) + (yab*terma)/(termcrab2));
1577 term2 = (ybd*(yabxbd))/(termc*rbd2)
1578 -(ybd*term1zca)/(2.0*termss*rbd2)
1579 -(ybd*zbc*terma)/(termcrbc2*rbd2)
1580 -(term5*(yabxbd))/termss2
1581 +(ybc*(yabxbd))/(termcrbc2)
1582 +(yab*(yabxbd))/(termcrab2)
1583 +(xab-xbd)/termc
1584 -(term1zc*xabzbc)/termss2
1585 -(zbc*xabzbc)/(termcrbc2)
1586 +(3.0*term5*term1zca)/(terms4)
1587 -(term3*terma)/termss2
1588 -(ybc*term1zca)/(2.0*termss*rbc2)
1589 -(yab*term1zca)/(2.0*termss*rab2)
1590 +(zbc*term5*terma)/(2.0*termss*rbc2)
1591 -(3.0*ybc*zbc*terma)/(termcrbc2*rbc2)
1592 -(zbc*yab*terma)/(termcrab2*rbc2);
1593 term4 = (-(2.0*(yabxbd)*terma)/(termc2) + (2.0*zbc*terma2)/(termc2*rbc2)
1594 +(term1zca*terma)/(termc*termss))
1595 *( (ybd*terma)/(termc*rbd2) + xabzbc/termc
1596 -(term5*terma)/termss2 + (ybc*terma)/(termcrbc2) + (yab*terma)/(termcrab2));
1597 dedyibzic = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
1598
1599 term5 = -(2.0*ybc*dot2)/(rrab2rbc22) - (2.0*yiabc*dot)/rab2rbc2 - (2.0*yab*dot2)/(rrab22rbc2);
1600 term1 = (-(zbd*terma)/(termc*rbd2) + (xabybc)/termc)*((ybd*terma)/(termc*rbd2)
1601 +xabzbc/termc - (term5*terma)/termss2
1602 +(ybc*terma)/(termcrbc2) + (yab*terma)/(termcrab2));
1603 term2 = -(3.0*ybd*zbd*terma)/(termcrbd22)
1604 +(ybd*(xabybc))/(termc*rbd2)
1605 -(zbd*xabzbc)/(termc*rbd2)
1606 +(term5*zbd*terma)/(2.0*termss*rbd2)
1607 -(ybc*zbd*terma)/(termcrbc2*rbd2)
1608 -(yab*zbd*terma)/(termcrab2*rbd2)
1609 -(term5*(xabybc))/termss2
1610 +(ybc*(xabybc))/(termcrbc2)
1611 +(yab*(xabybc))/(termcrab2)
1612 +(xbc-xab)/termc;
1613 term4 = ( (2.0*zbd*terma2)/(termc2*rbd2) - (2.0*(xabybc)*terma)/(termc2))
1614 *( (ybd*terma)/(termc*rbd2) + xabzbc/termc
1615 -(term5*terma)/termss2 + (ybc*terma)/(termcrbc2) + (yab*terma)/(termcrab2));
1616 dedyibzid = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
1617
1618 term3 = (8.0*yab*ybc*dot)/(rrab2rbc22)- (2.0*yab2)/rab2rbc2 - (8.0*ybc2*dot2)/(rbc2*rrab2rbc22)
1619 + (2.0*dot2)/(rrab2rbc22);
1620 term1 = term1aa(ybc, xabzbd, terma, term1yc, termc, termss2, termcrbc2);
1621 term2 = -(term1yc*(xabzbd))/(termss)
1622 -(2.0*ybc*(xabzbd))/(termcrbc2)
1623 +(3.0*terma*term1yc*term1yc)/(terms4)
1624 -(terma*term3)/termss2
1625 +(ybc*term1yc*terma)/(termss*rbc2)
1626 +(3.0*ybc2*terma)/(rbc2*rbc2*termc) - terma/(rbc2*termc);
1627 term4 = (-(2.0*terma*(xabzbd))/(termc2)
1628 +(term1yc*terma2)/(termc*termss)
1629 +(2.0*ybc*terma2)/(rbc2*termc2) )
1630 *( (xabzbd)/termc - (term1yc*terma)/termss2
1631 -(ybc*terma)/(rbc2*termc));
1632 dedyicyic = ddtdenom*term1*term1 + ddt1denom*term2 - ddt2denom*term4;
1633
1634 term1 = (-(ybd*terma)/(termc*rbd2) + (xbczab)/termc)*( (xabzbd)/termc
1635 -(term1yc*terma)/termss2 - (ybc*terma)/(termcrbc2));
1636 term2 = -(ybd*(xabzbd))/(termc*rbd2)
1637 +(ybd*term1yc*terma)/(2.0*termss*rbd2)
1638 +(ybc*ybd*terma)/(rbc2*rbd2*termc)
1639 -(term1yc*(xbczab))/termss2
1640 -(ybc*(xbczab))/(rbc2*termc);
1641 term4 = ( (2.0*ybd*terma2)/(termc2*rbd2) - (2.0*(xbczab)*terma)/(termc2))
1642 *( (xabzbd)/termc - (term1yc*terma)/termss2 - (ybc*terma)/(termcrab2));
1643 dedyicyid = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
1644
1645 term5 = (4.0*ybc*zbc*dot)/(rrab2rbc22) + (4.0*yab*zab*dot)/(rrab22rbc2) - (4.0*ybc*zab*dot2)/(rab2rbc2*rab2rbc2)
1646 - (2.0*zbc*yab)/rab2rbc2;
1647 term1 = ( (xabzbd)/termc - (term1yc*terma)/termss2 - (ybc*terma)/(termcrbc2))
1648 *( (xbcybd)/termc - (zab*terma)/(termcrbc2) - (term1za*terma)/termss2);
1649 term2 = -(term1yc*(ybd*xbc-xbd*ybc))/termss2
1650 -(ybc*(ybd*xbc-xbd*ybc))/(rbc2*termc)
1651 - xbd/(termc)
1652 -(zab*(xabzbd))/(termcrab2)
1653 -(term1za*(xabzbd))/termss2
1654 +(zab*term1yc*terma)/(2.0*termss*rab2)
1655 +(ybc*zab*terma)/(termcrab2*rab2)
1656 -(term5*terma)/termss2
1657 +(ybc*zab*terma)/(termcrab2*rbc2)
1658 +(3.0*term1yc*term1za*terma)/(terms4)
1659 +(ybc*term1za*terma)/(2.0*termss*rab2);
1660 term4 = (-(2.0*(ybd*xbc-xbd*ybc)*terma)/(termc2) + (2.0*zab*terma2)/(termc2*rab2)
1661 +(term1za*terma2)/(termc*termss))
1662 *( (xabzbd)/termc - (term1yc*terma)/termss2 - (ybc*terma)/(rbc2*termc));
1663 dedyiczia = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
1664
1665 term5 = -(2.0*zbc*dot2)/(rrab2rbc22) - (2.0*ziabc*dot)/rab2rbc2 - (2.0*zab*dot2)/(rrab22rbc2);
1666 term3 = (8.0*ybc*zbc*dot2)/(rrab2rbc22*rbc2) + (4.0*ybc*ziabc*dot)/(rrab2rbc22)
1667 -(4.0*yab*zbc*dot)/(rrab2rbc22) + (4.0*zab*ybc*dot2)/(rab2rbc2*rab2rbc2)
1668 -(4.0*yab*zab*dot)/(rrab2rbc22) - (2.0*ziabc*yab)/rab2rbc2;
1669 term1 = ( (xabzbd)/termc - (term1yc*terma)/termss2 - (ybc*terma)/(termcrbc2))
1670 *( (zbd*terma)/(termc*rbd2) + (xbc*yab-xab*ybc+xbd*(yic-yia)+ybd*(xia-xic))/termc
1671 +(zbc*terma)/(termcrbc2) + (zab*terma)/(termcrab2) - (term5*terma)/termss2);
1672 term2 = (zbd*(xabzbd))/(termc*rbd2)
1673 -(term1yc*zbd*terma)/(2.0*termss*rbd2)
1674 -(ybc*zbd*terma)/(termcrbc2*rbd2)
1675 -(term1yc*(xbc*yab-xab*ybc+xbd*(yic-yia)+ybd*(xia-xic)))/termss2
1676 -(ybc*(xbc*yab-xab*ybc+xbd*(yic-yia)+ybd*(xia-xic)))/(termcrab2)
1677 +(xbd-xab)/termc
1678 +(zbc*(xabzbd))/(termcrbc2)
1679 +(zab*(xabzbd))/(termcrab2)
1680 -(term5*(xabzbd))/termss2
1681 -(zbc*term1yc*terma)/(2.0*termss*rbc2)
1682 -(zab*term1yc*terma)/(2.0*termss*rab2)
1683 -(term3*terma)/termss2
1684 -(3.0*ybc*zbc*terma)/(termcrbc2*rbc2)
1685 -(ybc*zab*terma)/(termcrab2*rbc2)
1686 +(3.0*term1yc*term5*terma)/(terms4)
1687 +(ybc*term5*terma)/(2.0*termss*rab2);
1688 term4 = (-(2.0*zbd*terma2)/(termc2*rbd2) - (2.0*(xbc*yab-xab*ybc+xbd*(yic-yia)+ybd*(xia-xic))*terma)/(termc2)
1689 -(2.0*zbc*terma2)/(termc2*rbc2) - (2.0*zab*terma2)/(termc2*rab2)
1690 +(term5*terma2)/(termc*termss))
1691 *( (xabzbd)/termc - (term1yc*terma)/termss2 - (ybc*terma)/(termcrbc2));
1692 dedyiczib = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
1693
1694 term5 = (4.0*ybc*zab*dot)/(rrab2rbc22) + (4.0*yab*zbc*dot)/(rrab2rbc22) - (8.0*ybc*zbc*dot2)/(rrab2rbc22*rbc2)
1695 - (2.0*zab*yab)/rab2rbc2;
1696 term1 = ( (xabzbd)/termc - (term1yc*terma)/termss2 - (ybc*terma)/(termcrbc2))
1697 *( (yabxbd)/termc - (term1zca)/termss2 - (zbc*terma)/(termcrbc2));
1698 term2 = -(term1yc*(yabxbd))/termss2
1699 -(ybc*(yabxbd))/(rbc2*termc)
1700 -(term1zc*(xabzbd))/termss2
1701 -(zbc*(xabzbd))/(rbc2*termc)
1702 +(3.0*term1zc*term1yc*terma)/(terms4)
1703 -(term5*terma)/termss2
1704 +(ybc*term1zca)/(2.0*termss*rbc2)
1705 +(zbc*term1yc*terma)/(2.0*termss*rbc2)
1706 +(3.0*ybc*zbc*terma)/(rbc2*rbc2*termc);
1707 term4 = (-(2.0*(yabxbd)*terma)/(termc2) + (term1zca*terma)/(termc*termss)
1708 +(2.0*zbc*terma2)/(rbc2*termc2))
1709 *( (xabzbd)/termc - (term1yc*terma)/termss2 - (ybc*terma)/(rbc2*termc));
1710 dedyiczic = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
1711
1712 term1 = ( -(zbd*terma)/(termc*rbd2) + (xab*ybc-xbc*yab)/termc)*( (xabzbd)/termc
1713 -(term1yc*terma)/termss2 - (ybc*terma)/(termcrbc2));
1714 term2 = -(zbd*(xabzbd))/(termc*rbd2)
1715 +(zbd*term1yc*terma)/(2.0*termss*rbd2)
1716 +(ybc*zbd*terma)/(rbc2*rbd2*termc)
1717 -(term1yc*(xabybc))/termss2
1718 -(ybc*(xabybc))/(rbc2*termc) + xab/termc;
1719 term4 = ( (2.0*zbd*terma2)/(termc2*rbd2) - (2.0*(xabybc)*terma)/(termc2))
1720 *( (xabzbd)/termc - (term1yc*terma)/termss2 - (ybc*terma)/(rbc2*termc));
1721 dedyiczid = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
1722
1723 term1 = -(ybd*terma)/(termc*rbd2) + (xbczab)/termc;
1724 term2 = (3.0*ybd2*terma)/(termcrbd22) - (2.0*ybd*(xbczab))/(termc*rbd2)
1725 -(terma)/(termc*rbd2);
1726 term4 = ( (2.0*ybd*terma2)/(termc2*rbd2) - (2.0*(xbczab)*terma)/(termc2))
1727 *(-(ybd*terma)/(termc*rbd2) + (xbczab)/termc);
1728 dedyidyid = ddtdenom*term1*term1 + ddt1denom*term2 - ddt2denom*term4;
1729
1730 term1 = (-(ybd*terma)/(termc*rbd2) + (xbczab)/termc)*((xbcybd)/termc
1731 -(zab*terma)/(termcrab2) - (term1za*terma)/termss2);
1732 term2 = -(ybd*(xbcybd))/(termc*rbd2) + (ybd*zab*terma)/(rab2*rbd2*termc)
1733 +(ybd*term1za*terma)/(2.0*termss*rbd2) + xbc/termc
1734 -(zab*(xbczab))/(termcrab2)
1735 -((xbczab)*term1za)/termss2;
1736 term4 = (-(2.0*(xbcybd)*terma)/(termc2) + (2.0*zab*terma2)/(termc2*rab2)
1737 +(term1za*terma2)/(termc*termss))
1738 *(-(ybd*terma)/(termc*rbd2) + (xbczab)/termc ) ;
1739 dedyidzia = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
1740
1741 term5 = -(2.0*zbc*dot2)/(rrab2rbc22) - (2.0*ziabc*dot)/rab2rbc2 - (2.0*zab*dot2)/(rrab22rbc2);
1742 term1 = ( -(ybd*terma)/(termc*rbd2) + (xbczab)/termc)*( (zbd*terma)/(termc*rbd2)
1743 +(xbc*yab-xab*ybc+xbd*(yic-yia)+ybd*(xia-xic))/termc + (zbc*terma)/(termcrbc2) + (zab*terma)/(termcrab2)
1744 -(term5*terma)/termss2 );
1745 term2 = -(3.0*ybd*zbd*terma)/(termcrbd22)
1746 -(ybd*(xbc*yab-xab*ybc+xbd*(yic-yia)+ybd*(xia-xic)))/(termc*rbd2)
1747 +(zbd*(xbczab))/(termc*rbd2)
1748 -(ybd*zbc*terma)/(termcrbc2*rbd2)
1749 -(ybd*zab*terma)/(termcrab2*rbd2)
1750 +(ybd*term5*terma)/(2.0*termss*rbd2)
1751 +(zbc*(xbczab))/(termcrbc2)
1752 +(zab*(xbczab))/(termcrab2)
1753 +(xab-xbc)/termc
1754 -(term5*(xbczab))/termss2;
1755 term4 = (-(2.0*zbd*terma2)/(termc2*rbd2)
1756 -(2.0*terma*(xbc*yab-xab*ybc+xbd*(yic-yia)+ybd*(xia-xic)))/(termc2)
1757 -(2.0*zbc*terma2)/(termc2*rbc2) - (2.0*zab*terma2)/(termc2*rab2)
1758 +(term5*terma2)/(termc*termss*sine))
1759 *(-(ybd*terma)/(termc*rbd2) + (xbczab)/termc );
1760 dedyidzib = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
1761
1762 term1 = ( -(ybd*terma)/(termc*rbd2) + (xbczab)/termc)*((yabxbd)/termc
1763 -(term1zca)/termss2 - (zbc*terma)/(termcrbc2) );
1764 term2 = -(ybd*(yabxbd))/(termc*rbd2)
1765 +(ybd*term1zca)/(2.0*termss*rbd2)
1766 +(ybd*zbc*terma)/(rbc2*rbd2*termc)
1767 -((xbczab)*term1zc)/termss2
1768 -(zbc*(xbczab))/(termcrbc2)
1769 -xab/termc ;
1770 term4 = (-(2.0*(yabxbd)*terma)/(termc2) + (term1zca*terma)/(termc*termss)
1771 +(2.0*zbc*terma2)/(termc2*rbc2))
1772 *(-(ybd*terma)/(termc*rbd2) + (xbczab)/termc );
1773 dedyidzic = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
1774
1775 term1 = ( -(zbd*terma)/(termc*rbd2) + (xabybc)/termc)*(-(ybd*terma)/(termc*rbd2)
1776 +(xbczab)/termc);
1777 term2 = (3.0*ybd*zbd*terma)/(termcrbd22) - (ybd*(xabybc))/(termc*rbd2)
1778 -(zbd*(xbczab))/(termc*rbd2);
1779 term4 = ((2.0*zbd*terma2)/(termc2*rbd2) - (2.0*(xabybc)*terma)/(termc2))
1780 *(-(ybd*terma)/(termc*rbd2) + (xbczab)/termc );
1781 dedyidzid = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
1782
1783 term3 = (8.0*zab*zbc*dot)/(rrab22rbc2)- (2.0*zbc2)/rab2rbc2 - (8.0*zab2*dot2)/(rab2*rrab22rbc2)
1784 + (2.0*dot2)/(rrab22rbc2);
1785 term1 = term1aa(zab, xbcybd, terma, term1za, termc, termss2, termcrab2);
1786 term2 = -(2.0*zab*(xbcybd))/(termcrab2)
1787 -(term1za*(xbcybd))/(termss)
1788 -(terma)/(termcrab2)
1789 +(3.0*zab2*terma)/(rab2*termcrab2)
1790 +(zab*term1za*terma)/(termss*rab2)
1791 +(3.0*terma*term1za*term1za)/(terms4)
1792 -(term3*terma)/termss2;
1793 term4 = ( -(2.0*terma*(xbcybd))/(termc2)
1794 +(term1za*terma2)/(termc*termss)
1795 +(2.0*zab*terma2)/(termc2*rab2) )
1796 *( (xbcybd)/termc - (term1za*terma)/termss2
1797 -(zab*terma)/(termcrab2));
1798 dedziazia = ddtdenom*term1*term1 + ddt1denom*term2 - ddt2denom*term4;
1799
1800 term5 = -(2.0*zbc*dot2)/(rrab2rbc22) - (2.0*ziabc*dot)/rab2rbc2 - (2.0*zab*dot2)/(rrab22rbc2);
1801 term3 = (4.0*zab*zbc*dot2)/(rab2rbc2*rab2rbc2) - (4.0*zbc2*dot)/(rrab2rbc22) - (2.0*ziabc*zbc)/rab2rbc2
1802 +(4.0*zab*ziabc*dot)/(rrab22rbc2) - (4.0*zab*zbc*dot)/(rrab22rbc2)
1803 +(8.0*zab2*dot2)/(rrab22rbc2*rab2) + (2.0*dot)/rab2rbc2 - (2.0*dot2)/(rrab22rbc2);
1804 term1 = ( (zbd*terma)/(termc*rbd2) + (xbc*yab-xab*ybc+xbd*(yic-yia)+ybd*(xia-xic))/termc
1805 +(zbc*terma)/(termcrbc2) + (zab*terma)/(termcrab2) - (term5*terma)/termss2)
1806 *( (xbcybd)/termc - (zab*terma)/(termcrab2) - (term1za*terma)/termss2);
1807 term2 = (zbd*(xbcybd))/(termc*rbd2)
1808 -(zab*zbd*terma)/(rab2*rbd2*termc)
1809 -(zbd*term1za*terma)/(2.0*termss*rbd2)
1810 +(zbc*(xbcybd))/(termcrbc2)
1811 -(zab*(xbc*yab-xab*ybc+xbd*(yic-yia)+ybd*(xia-xic)))/(termcrab2)
1812 +(zab*(xbcybd))/(termcrab2)
1813 -(term5*(xbcybd))/termss2
1814 -(term1za*(xbc*yab-xab*ybc+xbd*(yic-yia)+ybd*(xia-xic)))/termss2
1815 -(zab*zbc*terma)/(termcrab2*rbc2)
1816 +(terma)/(termcrab2)
1817 -(3.0*zab2*terma)/(termcrab2*rab2)
1818 +(zab*term5*terma)/(2.0*termss*rab2)
1819 -(zbc*term1za*terma)/(2.0*termss*rbc2)
1820 -(zab*term1za*terma)/(2.0*termss*rab2)
1821 +(3.0*term5*term1za*terma)/(terms4)
1822 -(term3*terma)/termss2;
1823 term4 = (-(2.0*zbd*terma2)/(termc2*rbd2) - (2.0*(xbc*yab-xab*ybc+xbd*(yic-yia)+ybd*(xia-xic))*terma)/(termc2)
1824 +(term5*terma2)/(termc*termss) - (2.0*zbc*terma2)/(termc2*rbc2) - (2.0*zab*terma2)/(termc2*rab2))
1825 *( (xbcybd)/termc - (term1za*terma)/termss2
1826 -(zab*terma)/(termcrab2));
1827 dedziazib = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
1828
1829 term3 = (4.0*zbc2*dot)/(rab2rbc2*rbd2) - (4.0*zab*zbc*dot2)/(rab2rbc2*rab2rbc2) - (2.0*zab*zbc)/rab2rbc2
1830 - (2.0*dot)/rab2rbc2 + (4.0*zab2*dot)/(rrab22rbc2);
1831 term1 = ( (yabxbd)/termc - (term1zca)/termss2 - (zbc*terma)/(termcrbc2))
1832 *( (xbcybd)/termc - (zab*terma)/(termcrab2) - (term1za*terma)/termss2);
1833 term2 = -((xbcybd)*term1zc)/termss2
1834 -(zbc*(xbcybd))/(termcrbc2)
1835 -(zab*(yabxbd))/(termcrab2)
1836 -(term1za*(yabxbd))/termss2
1837 +(zab*term1zca)/(2.0*termss*rab2)
1838 -(term3*terma)/termss2
1839 +(zab*zbc*terma)/(termcrab2*rbc2)
1840 +(3.0*term1zc*term1za*terma)/(terms4)
1841 +(zbc*term1za*terma)/(2.0*termss*rbc2);
1842 term4 = (-(2.0*(yabxbd)*terma)/(termc2) + (term1zca*terma)/(termc*termss)
1843 +(2.0*zbc*terma2)/(termc2*rbc2))
1844 *( (xbcybd)/termc - (zab*terma)/(termcrab2) - (term1za*terma)/termss2);
1845 dedziazic = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
1846
1847 term1 = (-(zbd*terma)/(termc*rbd2) + (xabybc)/termc)*( (xbcybd)/termc
1848 -(zab*terma)/(termcrab2) - (term1za*terma)/termss2 );
1849 term2 = -(zbd*(xbcybd))/(termc*rbd2)
1850 +(zab*zbd*terma)/(termcrab2*rbd2)
1851 +(zbd*term1za*terma)/(2.0*termss*rbd2)
1852 -(zab*(xabybc))/(termcrab2)
1853 -((xabybc)*term1za)/termss2;
1854 term4 = ( (2.0*zbd*terma2)/(termc2*rbd2) - (2.0*(xabybc)*terma)/(termc2))
1855 *( (xbcybd)/termc - (zab*terma)/(termcrab2) - (term1za*terma)/termss2);
1856 dedziazid = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
1857
1858 term5 = -(2.0*zbc*dot2)/(rrab2rbc22) - (2.0*ziabc*dot)/rab2rbc2 - (2.0*zab*dot2)/(rrab22rbc2);
1859 term3 = -(8.0*zbc2*dot2)/(rrab2rbc22*rbc2)
1860 -(8.0*ziabc*zbc*dot)/(rrab2rbc22) + (2.0*dot2)/(rrab2rbc22)
1861 -(8.0*zab*zbc*dot2)/(rab2rbc2*rab2rbc2) - (8.0*zab*ziabc)/(rab2rbc2)
1862 -(4.0*dot)/rab2rbc2 - (8.0*zab2*dot2)/(rrab22rbc2) + (2.0*dot2)/(rrab22rbc2)
1863 -(2.0*ziabc*ziabc)/rab2rbc2;
1864 term1 = (zbd*terma)/(termc*rbd2) + yabxbc/termc
1865 +(zbc*terma)/(termcrbc2) + (zab*terma)/(termcrab2) - (term5*terma)/termss2;
1866 term2 = (3.0*zbd2*terma)/(termcrbd22)
1867 +(2.0*zbd*(yab*xbc-xab*ybc+xbd*(ybc-yab)+ybd*(xia-xic)))/(termc*rbd2)
1868 -terma/(termc*rbd2)
1869 +(2.0*zbc*zbd*terma)/(termc*rbd2*rbc2)
1870 +(2.0*zab*zbd*terma)/(termc*rbd2*rab2)
1871 -(term5*zbd*terma)/(termss*rbd2)
1872 +(2.0*zbc*(yab*xbc-xab*ybc+xbd*(ybc-yab)+ybd*(xia-xic)))/(termcrbc2)
1873 +(2.0*zab*(yab*xbc-xab*ybc+xbd*(ybc-yab)+ybd*(xia-xic)))/(termcrab2)
1874 -(term5*(yab*xbc-xab*ybc+xbd*(ybc-yab)+ybd*(xia-xic)))/(termss)
1875 +(3.0*zbc2*terma)/(termcrbc2*rbc2)
1876 -terma/(termcrbc2)
1877 +(2.0*zab*zbc*terma)/(termcrab2*rbc2)
1878 -terma/(termcrab2)
1879 +(3.0*zab2*terma)/(termcrab2*rab2)
1880 -(term5*zbc*terma)/(termcrbc2*sine)
1881 -(zab*term5*terma)/(termss*rab2)
1882 +(3.0*term5*term5*terma)/(terms4)
1883 -(term3*terma)/termss2;
1884 term4 = (-(2.0*zbd*terma2)/(termc2*rbd2) - (2.0*(yab*xbc-xab*ybc+xbd*(ybc-yab)+ybd*(xia-xic))*terma)/(termc2)
1885 -(2.0*zbc*terma2)/(termc2*rbc2) - (2.0*zab*terma2)/(termc2*rab2)
1886 +(term5*terma2)/(termc*termss))
1887 *( (zbd*terma)/(termc*rbd2) + (yab*xbc-xab*ybc+xbd*(ybc-yab)+ybd*(xia-xic))/termc
1888 +(zbc*terma)/(termcrbc2) + (zab*terma)/(termcrab2) - (term5*terma));
1889 dedzibzib = ddtdenom*term1*term1 + ddt1denom*term2 - ddt2denom*term4;
1890
1891 term3 = (8.0*zbc2*dot2)/(rrab2rbc22*rbc2) - (4.0*zab*zbc*dot)/(rrab2rbc22)
1892 +(4.0*ziabc*zbc*dot)/(rrab2rbc22) - (2.0*dot2)/(rrab2rbc22)
1893 +(4.0*zab*zbc*dot2)/(rab2rbc2*rab2rbc2) - (2.0*zab*ziabc)/(rab2rbc2)
1894 +(2.0*dot)/rab2rbc2 - (4.0*zab2*dot)/(rrab22rbc2);
1895 term5 = -(2.0*zbc*dot2)/(rrab2rbc22) - (2.0*ziabc*dot)/rab2rbc2 - (2.0*zab*dot2)/(rrab22rbc2);
1896 term1 = ( (yabxbd)/termc - (term1zca)/termss2 - (zbc*terma)/(termcrbc2))
1897 *( (zbd*terma)/(termc*rbd2) + (yab*xbc-xab*ybc+xbd*(yic-yia)+ybd*(xia-xic))/termc
1898 + (zbc*terma)/(termcrbc2) +(zab*terma)/(termcrab2) - (term5*terma)/termss2 );
1899 term2 = (zbd*(yabxbd))/(termc*rbd2)
1900 -(zbd*term1zca)/(2.0*termss*rbd2)
1901 -(zbc*zbd*terma)/(termcrbc2*rbd2)
1902 -(term1zc*(yab*xbc-xab*ybc+xbd*(yic-yia)+ybd*(xia-xic)))/termss2
1903 +(zbc*(yabxbd))/(termcrbc2)
1904 -(zbc*(yab*xbc-xab*ybc+xbd*(yic-yia)+ybd*(xia-xic)))/(termcrbc2)
1905 +(zab*(yabxbd))/(termcrab2)
1906 -(term5*(yabxbd))/termss2
1907 -(zbc*term1zca)/(2.0*termss*rbc2)
1908 -(zab*term1zca)/(2.0*termss*rab2)
1909 -(term3*terma)/termss2
1910 -(3.0*zbc2*terma)/(termcrbc2*rbc2)
1911 +terma/(termcrbc2)
1912 -(zab*zbc*terma)/(termcrab2*rbc2)
1913 +(3.0*term1zc*term5*terma)/(terms4)
1914 +(zbc*term5*terma)/(2.0*termss*rbc2);
1915 term4 = (-(2.0*(yabxbd)*terma)/(termc2) + (term1zca*terma)/(termc*termss)
1916 +(2.0*zbc*terma2)/(termc2*rbc2))
1917 *( (zbd*terma)/(termc*rbd2) + (yab*xbc-xab*ybc+xbd*(yic-yia)+ybd*(xia-xic))/termc
1918 +(zbc*terma)/(termcrbc2) + (zab*terma)/(termcrab2) - (term5*terma)/termss2);
1919 dedzibzic = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
1920
1921 term5 = -(2.0*zbc*dot2)/(rrab2rbc22) - (2.0*ziabc*dot)/rab2rbc2 - (2.0*zab*dot2)/(rrab22rbc2);
1922 term1 = ( -(zbd*terma)/(termc*rbd2) + (xabybc)/termc)*( (zbd*terma)/(termc*rbd2)
1923 +(yab*xbc-xab*ybc+xbd*(yic-yia)+ybd*(xia-xic))/termc + (zbc*terma)/(termcrbc2)
1924 +(zab*terma)/(termcrab2) - (term5*terma)/termss2 );
1925 term2 = -(3.0*zbd2*terma)/(termcrbd22)
1926 +(zbd*(xabybc))/(termc*rbd2)
1927 -(zbd*(yab*xbc-xab*ybc+xbd*(yic-yia)+ybd*(xia-xic)))/(termc*rbd2)
1928 +terma/(termc*rbd2)
1929 -(zbc*zbd*terma)/(termcrbc2*rbd2)
1930 -(zab*zbd*terma)/(termcrab2*rbd2)
1931 +(term5*zbd*terma)/(2.0*termss*rbd2)
1932 +(zbc*(xabybc))/(termcrbc2)
1933 +(zab*(xabybc))/(termcrab2)
1934 -(term5*(xabybc))/termss2;
1935 term4 = ((2.0*zbd*terma2)/(termc2*rbd2) - (2.0*(xabybc)*terma)/(termc2))
1936 *((zbd*terma)/(termc*rbd2) + (yab*xbc-xab*ybc+xbd*(yic-yia)+ybd*(xia-xic))/termc
1937 +(zbc*terma)/(termcrbc2) +(zab*terma)/(termcrab2) - (term5*terma)/termss2);
1938 dedzibzid = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
1939
1940 term1 = term1aa(zbc, yabxbd, terma, term1zc, termc, termss2, termcrbc2);
1941 term3 = (8.0*zab*zbc*dot)/(rrab2rbc22)- (2.0*zab2)/rab2rbc2 - (8.0*zbc2*dot2)/(rbc2*rrab2rbc22)
1942 + (2.0*dot2)/(rrab2rbc22);
1943 term2 = - (term1zc*(yabxbd))/(termss)
1944 - (2.0*zbc*(yabxbd))/(termcrbc2)
1945 + (3.0*terma*term1zc*term1zc)/(terms4)
1946 - (terma*term3)/termss2
1947 + (zbc*term1zca)/(termss*rbc2)
1948 + (3.0*zbc2*terma)/(rbc2*rbc2*termc)
1949 - terma/(rbc2*termc);
1950 term4 = ( - (2.0*terma*(yabxbd))/(termc2)
1951 + (term1zca*terma)/(termc*termss)
1952 + (2.0*zbc*terma2)/(rbc2*termc2) )
1953 *( (yabxbd)/termc - (term1zca)/termss2
1954 - (zbc*terma)/(rbc2*termc));
1955 dedziczic = ddtdenom*term1*term1 + ddt1denom*term2 - ddt2denom*term4;
1956
1957 term1 = (-(zbd*terma)/(termc*rbd2) + (xabybc)/termc)*( (yabxbd)/termc
1958 -(term1zca)/termss2 - (zbc*terma)/(termcrbc2));
1959 term2 = -(zbd*(yabxbd))/(rbd2*termc) + (term1zc*zbd*terma)/(2.0*termss*rbd2)
1960 +(zbc*zbd*terma)/(rbc2*rbd2*termc) - (term1zc*(xabybc))/termss2
1961 -(zbc*(xabybc))/(termcrbc2);
1962 term4 = ( (2.0*zbd*terma2)/(termc2*rbd2) - (2.0*(xabybc)*terma)/(termc2))
1963 *( (yabxbd)/termc - (term1zca)/termss2 - (zbc*terma)/(rbc2*termc));
1964 dedziczid = ddtdenom*term1 + ddt1denom*term2 - ddt2denom*term4;
1965
1966 term1 = -(zbd*terma)/(termc*rbd2) + (xabybc)/termc;
1967 term2 = (3.0*zbd2*terma)/(termcrbd22) - (2.0*(xabybc)*zbd)/(termc*rbd2)
1968 -(terma)/(termc*rbd2);
1969 term4 = ((2.0*zbd*terma2)/(termc2*rbd2) - (2.0*(xabybc)*terma)/(termc2))
1970 *( -(zbd*terma)/(termc*rbd2) + (xabybc)/termc );
1971 dedzidzid = ddtdenom*term1*term1 + ddt1denom*term2 - ddt2denom*term4;
1972
1973 if (iatom == ia)
1974 {
1975 hessx[ia][0] += dedxiaxia ;
1976 hessx[ia][1] += dedxiayia ;
1977 hessx[ia][2] += dedxiazia ;
1978
1979 hessy[ia][0] += dedxiayia ;
1980 hessy[ia][1] += dedyiayia ;
1981 hessy[ia][2] += dedyiazia ;
1982
1983 hessz[ia][0] += dedxiazia ;
1984 hessz[ia][1] += dedyiazia ;
1985 hessz[ia][2] += dedziazia ;
1986
1987 hessx[ib][0] += dedxiaxib ;
1988 hessx[ib][1] += dedxiayib ;
1989 hessx[ib][2] += dedxiazib ;
1990
1991 hessy[ib][0] += dedxibyia ;
1992 hessy[ib][1] += dedyiayib ;
1993 hessy[ib][2] += dedyiazib ;
1994
1995 hessz[ib][0] += dedxibzia ;
1996 hessz[ib][1] += dedyibzia ;
1997 hessz[ib][2] += dedziazib ;
1998
1999 hessx[ic][0] += dedxiaxic ;
2000 hessy[ic][0] += dedxicyia ;
2001 hessz[ic][0] += dedxiczia ;
2002
2003 hessx[ic][1] += dedxiayic ;
2004 hessy[ic][1] += dedyiayic ;
2005 hessz[ic][1] += dedyiczia ;
2006
2007 hessx[ic][2] += dedxiazic ;
2008 hessy[ic][2] += dedyiazic ;
2009 hessz[ic][2] += dedziazic ;
2010
2011 hessx[id][0] += dedxiaxid ;
2012 hessy[id][0] += dedxidyia ;
2013 hessz[id][0] += dedxidzia ;
2014 hessx[id][1] += dedxiayid ;
2015 hessy[id][1] += dedyiayid ;
2016 hessz[id][1] += dedyidzia ;
2017 hessx[id][2] += dedxiazid ;
2018 hessy[id][2] += dedyiazid ;
2019 hessz[id][2] += dedziazid ;
2020 }else if (iatom == ib)
2021 {
2022 hessx[ib][0] += dedxibxib ;
2023 hessy[ib][0] += dedxibyib ;
2024 hessz[ib][0] += dedxibzib ;
2025 hessx[ib][1] += dedxibyib ;
2026 hessy[ib][1] += dedyibyib ;
2027 hessz[ib][1] += dedyibzib ;
2028 hessx[ib][2] += dedxibzib ;
2029 hessy[ib][2] += dedyibzib ;
2030 hessz[ib][2] += dedzibzib ;
2031
2032 hessx[ia][0] += dedxiaxib ;
2033 hessy[ia][0] += dedxiayib ;
2034 hessz[ia][0] += dedxiazib ;
2035 hessx[ia][1] += dedxibyia ;
2036 hessy[ia][1] += dedyiayib ;
2037 hessz[ia][1] += dedyiazib ;
2038 hessx[ia][2] += dedxibzia ;
2039 hessy[ia][2] += dedyibzia ;
2040 hessz[ia][2] += dedziazib ;
2041
2042 hessx[ic][0] += dedxibxic ;
2043 hessy[ic][0] += dedxicyib ;
2044 hessz[ic][0] += dedxiczib ;
2045
2046 hessx[ic][1] += dedxibyic ;
2047 hessy[ic][1] += dedyibyic ;
2048 hessz[ic][1] += dedyiczib ;
2049
2050 hessx[ic][2] += dedxibzic ;
2051 hessy[ic][2] += dedyibzic ;
2052 hessz[ic][2] += dedzibzic ;
2053
2054 hessx[id][0] += dedxibxid ;
2055 hessy[id][0] += dedxidyib ;
2056 hessz[id][0] += dedxidzib ;
2057
2058 hessx[id][1] += dedxibyid ;
2059 hessy[id][1] += dedyibyid ;
2060 hessz[id][1] += dedyidzib ;
2061
2062 hessx[id][2] += dedxibzid ;
2063 hessy[id][2] += dedyibzid ;
2064 hessz[id][2] += dedzibzid ;
2065 }else if (iatom == ic)
2066 {
2067 hessx[ic][0] += dedxicxic ;
2068 hessy[ic][0] += dedxicyic ;
2069 hessz[ic][0] += dedxiczic ;
2070 hessx[ic][1] += dedxicyic ;
2071 hessy[ic][1] += dedyicyic ;
2072 hessz[ic][1] += dedyiczic ;
2073 hessx[ic][2] += dedxiczic ;
2074 hessy[ic][2] += dedyiczic ;
2075 hessz[ic][2] += dedziczic ;
2076 hessx[ia][0] += dedxiaxic ;
2077 hessy[ia][0] += dedxiayic ;
2078 hessz[ia][0] += dedxiazic ;
2079 hessx[ia][1] += dedxicyia ;
2080 hessy[ia][1] += dedyiayic ;
2081 hessz[ia][1] += dedyiazic ;
2082 hessx[ia][2] += dedxiczia ;
2083 hessy[ia][2] += dedyiczia ;
2084 hessz[ia][2] += dedziazic ;
2085 hessx[ib][0] += dedxibxic ;
2086 hessy[ib][0] += dedxibyic ;
2087 hessz[ib][0] += dedxibzic ;
2088 hessx[ib][1] += dedxicyib ;
2089 hessy[ib][1] += dedyibyic ;
2090 hessz[ib][1] += dedyibzic ;
2091 hessx[ib][2] += dedxiczib ;
2092 hessy[ib][2] += dedyiczib ;
2093 hessz[ib][2] += dedzibzic ;
2094 hessx[id][0] += dedxicxid ;
2095 hessy[id][0] += dedxidyic ;
2096 hessz[id][0] += dedxidzic ;
2097 hessx[id][1] += dedxicyid ;
2098 hessy[id][1] += dedyicyid ;
2099 hessz[id][1] += dedyidzic ;
2100 hessx[id][2] += dedxiczid ;
2101 hessy[id][2] += dedyiczid ;
2102 hessz[id][2] += dedziczid ;
2103 }else if (iatom == id)
2104 {
2105 hessx[id][0] += dedxidxid ;
2106 hessy[id][0] += dedxidyid ;
2107 hessz[id][0] += dedxidzid ;
2108
2109 hessx[id][1] += dedxidyid ;
2110 hessy[id][1] += dedyidyid ;
2111 hessz[id][1] += dedyidzid ;
2112
2113 hessx[id][2] += dedxidzid ;
2114 hessy[id][2] += dedyidzid ;
2115 hessz[id][2] += dedzidzid ;
2116
2117 hessx[ia][0] += dedxiaxid ;
2118 hessy[ia][0] += dedxiayid ;
2119 hessz[ia][0] += dedxiazid ;
2120 hessx[ia][1] += dedxidyia ;
2121 hessy[ia][1] += dedyiayid ;
2122 hessz[ia][1] += dedyiazid ;
2123 hessx[ia][2] += dedxidzia ;
2124 hessy[ia][2] += dedyidzia ;
2125 hessz[ia][2] += dedziazid ;
2126
2127 hessx[ib][0] += dedxibxid ;
2128 hessy[ib][0] += dedxibyid ;
2129 hessz[ib][0] += dedxibzid ;
2130 hessx[ib][1] += dedxidyib ;
2131 hessy[ib][1] += dedyibyid ;
2132 hessz[ib][1] += dedyibzid ;
2133 hessx[ib][2] += dedxidzib ;
2134 hessy[ib][2] += dedyidzib ;
2135 hessz[ib][2] += dedzibzid ;
2136
2137 hessx[ic][0] += dedxicxid ;
2138 hessy[ic][0] += dedxicyid ;
2139 hessz[ic][0] += dedxiczid ;
2140 hessx[ic][1] += dedxidyic ;
2141 hessy[ic][1] += dedyicyid ;
2142 hessz[ic][1] += dedyiczid ;
2143 hessx[ic][2] += dedxidzic ;
2144 hessy[ic][2] += dedyidzic ;
2145 hessz[ic][2] += dedziczid ;
2146 }
2147 }
2148
2149 }
2150 }
2151 }
2152 }