Orca 4.2.1 RELEASE 1 2 3 4 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 5s3p2d1f 3s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Cl Cl N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33nClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:-.3728,-.1874,2.3783;3.9583,1.4985,-.2478;-1.1394,-2.176,-.7483;-.0027,-2.3993,-1.4126;-.0572,-3.6123,.4745;-1.922,.1359,-.3207;-2.8467,1.2134,-.8945;-2.0728,-1.147,-1.1518;-.4647,.5221,-.2547;-3.1218,2.3966,.0286;.3188,.3691,.8855;.184,.9865,-1.397;-1.9347,3.3078,.3083;1.6746,.6659,.9042;1.5315,1.2943,-1.4159;-1.1489,-2.8927,.3746;2.2684,1.1274,-.255;.6046,-3.2654,-.6444;-2.2785,-.0898,.6864;-2.465,1.5719,-1.855;-3.8037,.7336,-1.1189;-1.902,-.9536,-2.2098;-3.0857,-1.5348,-1.0479;-3.918,2.9904,-.427;-3.5297,2.0261,.9738;-.3799,1.1104,-2.3129;-1.4628,3.6439,-.6169;-1.1671,2.8215,.9098;-2.2556,4.1961,.8542;2.2513,.5382,1.8095;1.9968,1.6538,-2.3229;-1.9689,-2.8761,1.0748;1.5681,-3.6726,-.9083; Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on Number of auxiliary basis functions 1051 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 148 Dim 790 ENuc 1609.2801427315 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVNR off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package LIBINT DirectResetFreq 20 Thresh 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 5.973e-06 Time for diagonalization 0.213 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.170 sec Total time needed 0.384 sec 17 17 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33nClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:-.3728,-.1874,2.3783;3.9583,1.4985,-.2478;-1.1394,-2.176,-.7483;-.0027,-2.3993,-1.4126;-.0572,-3.6123,.4745;-1.922,.1359,-.3207;-2.8467,1.2134,-.8945;-2.0728,-1.147,-1.1518;-.4647,.5221,-.2547;-3.1218,2.3966,.0286;.3188,.3691,.8855;.184,.9865,-1.397;-1.9347,3.3078,.3083;1.6746,.6659,.9042;1.5315,1.2943,-1.4159;-1.1489,-2.8927,.3746;2.2684,1.1274,-.255;.6046,-3.2654,-.6444;-2.2785,-.0898,.6864;-2.465,1.5719,-1.855;-3.8037,.7336,-1.1189;-1.902,-.9536,-2.2098;-3.0857,-1.5348,-1.0479;-3.918,2.9904,-.427;-3.5297,2.0261,.9738;-.3799,1.1104,-2.3129;-1.4628,3.6439,-.6169;-1.1671,2.8215,.9098;-2.2556,4.1961,.8542;2.2513,.5382,1.8095;1.9968,1.6538,-2.3229;-1.9689,-2.8761,1.0748;1.5681,-3.6726,-.9083; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX GRIDX6 NOFINALGRIDX grid4 nofinalgrid scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 8 cpcm smd true smdsolvent "WATER" 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33nClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:-.3728,-.1874,2.3783;3.9583,1.4985,-.2478;-1.1394,-2.176,-.7483;-.0027,-2.3993,-1.4126;-.0572,-3.6123,.4745;-1.922,.1359,-.3207;-2.8467,1.2134,-.8945;-2.0728,-1.147,-1.1518;-.4647,.5221,-.2547;-3.1218,2.3966,.0286;.3188,.3691,.8855;.184,.9865,-1.397;-1.9347,3.3078,.3083;1.6746,.6659,.9042;1.5315,1.2943,-1.4159;-1.1489,-2.8927,.3746;2.2684,1.1274,-.255;.6046,-3.2654,-.6444;-2.2785,-.0898,.6864;-2.465,1.5719,-1.855;-3.8037,.7336,-1.1189;-1.902,-.9536,-2.2098;-3.0857,-1.5348,-1.0479;-3.918,2.9904,-.427;-3.5297,2.0261,.9738;-.3799,1.1104,-2.3129;-1.4628,3.6439,-.6169;-1.1671,2.8215,.9098;-2.2556,4.1961,.8542;2.2513,.5382,1.8095;1.9968,1.6538,-2.3229;-1.9689,-2.8761,1.0748;1.5681,-3.6726,-.9083; Epsilon 78.3550 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES Epsilon function type CPCM Cl N C H 2.3800 1.8900 1.8500 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.4s) GEPOL surface points 1310 GEPOL Volume 2217.0005 GEPOL Surface-area 1043.0965 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.5s -1589.15363812 1609.28014273 -3198.43378085 -5375.81161665 2177.37783580 -0.02542893 -3174.08103626 1584.92739813 2.00266652 74.000219303394 74.000219303394 148.000438606789 -108.652037810991 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 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64.9887 65.4709 65.6497 65.7282 65.9438 66.3317 66.3907 66.7398 66.9245 67.1303 67.9377 67.9842 68.3510 68.7224 68.9558 69.7678 69.8375 70.1950 70.6492 71.1399 71.5658 71.8958 72.0178 72.4472 72.8155 73.4433 73.6477 73.9125 74.3763 74.5452 74.7335 75.3626 75.5914 75.6681 75.9862 76.0926 76.7387 77.0160 77.1316 77.6712 77.7596 78.2582 78.3007 78.5793 78.8147 79.1209 79.3940 79.6900 79.7632 79.9486 80.2124 80.7341 80.8209 80.9507 81.1683 81.3888 81.5237 81.8064 81.8730 81.9128 82.1801 82.4034 82.6051 82.6986 82.9769 83.5099 83.6244 83.8036 83.8683 83.8933 84.2272 84.3900 84.6418 85.1461 85.2693 85.3541 85.4573 85.7663 85.8596 85.9402 86.4714 86.6603 86.6855 86.9757 87.1448 87.2878 87.5655 87.6149 87.8746 88.2208 88.3768 88.5379 88.6730 88.8538 88.9807 89.2195 89.5830 89.6697 89.7998 90.1416 90.1689 90.3197 90.5289 90.6391 90.7906 90.9877 91.2854 91.4652 91.5294 91.7249 92.0203 92.1381 92.4637 92.7575 93.0119 93.3072 93.4084 93.6646 93.9821 94.2162 94.2706 94.5323 94.9126 95.2182 95.2659 95.5373 95.6165 95.8614 96.1588 96.2480 96.4182 97.1199 97.2330 97.4758 97.7275 97.8426 97.9106 98.3089 98.4263 98.7359 99.0785 99.4771 99.5565 99.7132 99.9820 100.2356 100.5028 100.9743 100.9939 101.0330 101.1975 101.3917 101.4822 101.9839 102.2832 102.5925 102.6963 102.7969 103.2005 103.4003 103.6922 103.7559 103.9216 104.0715 104.1321 104.4113 104.7921 104.9918 105.5874 105.9530 106.0626 106.2325 106.3249 106.3844 106.6880 107.1195 107.2915 107.6161 107.7694 107.9865 108.2872 108.3739 108.6846 109.1248 109.3102 109.5195 109.8364 109.9436 110.1537 110.2670 110.5702 110.6776 110.8769 111.0641 111.3441 111.3986 111.6998 112.0730 112.2743 112.4195 112.7240 113.0268 113.1262 113.3924 113.6147 113.8256 114.3506 114.5117 114.7285 114.9920 115.1371 115.4434 115.5277 115.7713 116.0831 116.4484 116.5450 116.7386 117.0020 117.1702 117.3314 117.7537 117.9474 118.2246 118.5291 118.8072 119.2090 119.2925 119.3919 119.9884 120.0982 120.4386 120.7334 120.9677 121.2620 121.3855 121.6427 122.1552 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