Orca 5.0.2 RELEASE 1 2 3 4 5 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 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 33 34 S O N 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 H H H H H H 1 2 3 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 194.18879999999996 AuxInfo=1/0/N:12,14,10,13,9,7,8,5,6,4,11,3,2,1/E:(6,7)(8,9)/CRV:11.3,13.1/rA:35nSO1NCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s3;s1s2s3;s10;s1;s13;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s14;s14;s14;/rC:-1.4353,-1.3553,.3863;-2.3763,1.067,-.0158;-.1605,.8355,-.45;1.0566,.0308,-.2769;2.1797,.4312,-1.2289;1.5669,.0246,1.1658;3.3494,-.5403,-1.0907;2.7357,-.9432,1.3141;3.8603,-.6037,.3435;-.0661,2.2544,-.7902;-1.3663,.3795,-.0594;.2506,3.1688,.3809;-3.2228,-1.5831,.5844;-3.9694,-1.7019,-.7293;.7938,-.9977,-.5482;2.5332,1.4408,-.9986;1.8204,.4399,-2.2604;.763,-.2489,1.8524;1.8914,1.0319,1.441;4.1521,-.2371,-1.766;3.0336,-1.5383,-1.4111;2.3856,-1.9639,1.1266;3.1016,-.925,2.3428;4.6662,-1.3367,.4242;4.2906,.3656,.616;.6873,2.3672,-1.5668;-1.0069,2.5526,-1.2478;.213,4.2072,.0496;-.4708,3.0503,1.1902;1.2476,2.9898,.7826;-3.3074,-2.5074,1.1577;-3.6172,-.7844,1.2112;-5.0298,-1.8733,-.5371;-3.8834,-.798,-1.3306;-3.598,-2.5395,-1.3196; 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 functions 919 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 118 Dim 739 ENuc 1102.8959069107 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-07 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR 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 SHARK and LIBINT hybrid scheme 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 4.448e-05 Time for diagonalization 0.203 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.106 sec Total time needed 0.312 sec 16 8 7 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 1 1 1 1 1 1 194.18879999999996 AuxInfo=1/0/N:12,14,10,13,9,7,8,5,6,4,11,3,2,1/E:(6,7)(8,9)/CRV:11.3,13.1/rA:35nSO1NCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s3;s1s2s3;s10;s1;s13;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s14;s14;s14;/rC:-1.4353,-1.3553,.3863;-2.3763,1.067,-.0158;-.1605,.8355,-.45;1.0566,.0308,-.2769;2.1797,.4312,-1.2289;1.5669,.0246,1.1658;3.3494,-.5403,-1.0907;2.7357,-.9432,1.3141;3.8603,-.6037,.3435;-.0661,2.2544,-.7902;-1.3663,.3795,-.0594;.2506,3.1688,.3809;-3.2228,-1.5831,.5844;-3.9694,-1.7019,-.7293;.7938,-.9977,-.5482;2.5332,1.4408,-.9986;1.8204,.4399,-2.2604;.763,-.2489,1.8524;1.8914,1.0319,1.441;4.1521,-.2371,-1.766;3.0336,-1.5383,-1.4111;2.3856,-1.9639,1.1266;3.1016,-.925,2.3428;4.6662,-1.3367,.4242;4.2906,.3656,.616;.6873,2.3672,-1.5668;-1.0069,2.5526,-1.2478;.213,4.2072,.0496;-.4708,3.0503,1.1902;1.2476,2.9898,.7826;-3.3074,-2.5074,1.1577;-3.6172,-.7844,1.2112;-5.0298,-1.8733,-.5371;-3.8834,-.798,-1.3306;-3.598,-2.5395,-1.3196; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX DEFGRID2 scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 194.18879999999996 AuxInfo=1/0/N:12,14,10,13,9,7,8,5,6,4,11,3,2,1/E:(6,7)(8,9)/CRV:11.3,13.1/rA:35nSO1NCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s3;s1s2s3;s10;s1;s13;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s14;s14;s14;/rC:-1.4353,-1.3553,.3863;-2.3763,1.067,-.0158;-.1605,.8355,-.45;1.0566,.0308,-.2769;2.1797,.4312,-1.2289;1.5669,.0246,1.1658;3.3494,-.5403,-1.0907;2.7357,-.9432,1.3141;3.8603,-.6037,.3435;-.0661,2.2544,-.7902;-1.3663,.3795,-.0594;.2506,3.1688,.3809;-3.2228,-1.5831,.5844;-3.9694,-1.7019,-.7293;.7938,-.9977,-.5482;2.5332,1.4408,-.9986;1.8204,.4399,-2.2604;.763,-.2489,1.8524;1.8914,1.0319,1.441;4.1521,-.2371,-1.766;3.0336,-1.5383,-1.4111;2.3856,-1.9639,1.1266;3.1016,-.925,2.3428;4.6662,-1.3367,.4242;4.2906,.3656,.616;.6873,2.3672,-1.5668;-1.0069,2.5526,-1.2478;.213,4.2072,.0496;-.4708,3.0503,1.1902;1.2476,2.9898,.7826;-3.3074,-2.5074,1.1577;-3.6172,-.7844,1.2112;-5.0298,-1.8733,-.5371;-3.8834,-.798,-1.3306;-3.598,-2.5395,-1.3196; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S O N C H 2.4900 1.5200 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! ( 0.0s) GEPOL surface points 1989 GEPOL Volume 1650.5184 GEPOL Surface-area 926.6550 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -960.09842940 1102.89590691 -2062.99433631 -3502.38495928 1439.39062297 -0.01951463 -1916.79535456 956.69692516 2.00355547 58.999994575301 58.999994575301 117.999989150603 -75.783337872014 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 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96.4845 96.6822 96.8477 97.2489 97.3777 97.5236 97.9020 98.1043 98.3751 98.6212 98.7014 99.0041 99.1415 99.4488 99.5023 99.7393 99.8673 100.3835 100.5600 100.8236 101.1261 101.2396 101.3804 101.4594 101.6620 101.9535 102.2327 102.3945 102.7010 102.8848 103.0633 103.1586 103.4019 103.8395 104.0061 104.2031 104.4541 104.5764 104.8294 105.2515 105.5736 105.7434 105.8755 106.3695 106.4216 106.6130 106.7961 106.9323 107.3859 107.6492 108.0212 108.2017 108.2727 108.3941 108.9583 109.1786 109.2840 109.6708 109.9318 110.0696 110.3043 110.3853 110.6874 110.7565 110.9933 111.3824 111.4919 111.6127 112.1310 112.2033 112.5441 112.6714 112.8221 113.0270 113.2540 113.4033 113.5971 113.7701 113.9066 114.0818 114.4040 114.4756 114.6586 114.7392 114.9246 115.0858 115.5626 115.7297 116.0237 116.2137 116.2449 116.3431 116.5704 116.8384 117.2275 117.4438 117.6968 117.9165 118.2126 118.5905 118.8396 119.2932 119.3105 119.5942 119.7214 119.8868 120.0041 120.2317 120.5725 121.0393 121.1216 121.3784 121.4827 121.9577 122.3432 122.5034 122.8316 122.9088 123.2319 123.4781 123.7314 124.0141 124.2773 124.8404 125.0702 125.5684 125.9327 126.3213 126.9475 127.0902 127.1154 127.2976 127.8863 127.9586 128.2191 128.6623 128.8414 129.0213 129.2592 129.5887 129.9039 130.0208 130.4698 130.6840 130.7949 131.3036 131.4736 132.4980 132.9353 133.5521 133.8035 134.2847 134.6029 134.7487 134.7935 134.9470 135.1313 135.6573 136.3237 136.4796 136.6163 136.9613 137.2651 137.7110 137.7903 137.9411 138.2810 138.3367 138.7924 139.1573 139.3068 139.6703 139.9161 140.2637 140.6596 140.8654 141.4132 141.5882 141.8104 142.5432 142.8320 143.7260 144.1670 144.5591 144.5799 144.7418 145.5200 145.8326 146.4026 147.0231 147.4554 147.9229 148.0043 148.1265 148.3200 148.4099 148.6910 148.9829 149.4639 149.7135 150.1588 150.4197 150.6983 150.9417 151.0199 151.5712 151.7578 151.8938 152.4208 152.5371 152.6885 152.9252 152.9779 153.3939 153.5734 154.4803 154.6521 154.8076 155.1083 155.2415 155.4211 155.8893 156.0477 156.2287 156.4826 156.7841 157.1079 157.2913 157.5028 157.6559 157.9608 158.2142 158.4248 158.9879 159.3690 159.5553 159.8079 160.8026 161.0992 162.0997 162.3584 162.9796 165.2064 167.8291 169.0217 169.3397 176.6005 177.7448 179.8880 182.8554 187.5649 189.0345 189.5330 190.4713 192.9483 194.8286 197.9006 201.2150 247.3960 258.3964 263.4806 545.5567 633.3683 636.0924 636.5037 641.5459 641.8492 642.8823 643.0924 643.7089 644.0576 646.1061 647.4190 905.1238 1199.3407 -0.0000000 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 S O N 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 H H H H H H -0.123594 -0.555196 -0.114997 0.054273 -0.163877 -0.177610 -0.147048 -0.139112 -0.124508 -0.045444 0.323303 -0.271041 -0.069053 -0.262496 0.091278 0.084673 0.090016 0.077779 0.094968 0.076325 0.069270 0.068927 0.075502 0.076821 0.064297 0.103228 0.092023 0.101236 0.088486 0.089103 0.113320 0.092370 0.096001 0.085949 0.084826 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 S O N 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 H H H H H H 16.1236 8.5552 7.1150 5.9457 6.1639 6.1776 6.1470 6.1391 6.1245 6.0454 5.6767 6.2710 6.0691 6.2625 0.9087 0.9153 0.9100 0.9222 0.9050 0.9237 0.9307 0.9311 0.9245 0.9232 0.9357 0.8968 0.9080 0.8988 0.9115 0.9109 0.8867 0.9076 0.9040 0.9141 0.9152 16.0000 8.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.1236 -0.5552 -0.1150 0.0543 -0.1639 -0.1776 -0.1470 -0.1391 -0.1245 -0.0454 0.3233 -0.2710 -0.0691 -0.2625 0.0913 0.0847 0.0900 0.0778 0.0950 0.0763 0.0693 0.0689 0.0755 0.0768 0.0643 0.1032 0.0920 0.1012 0.0885 0.0891 0.1133 0.0924 0.0960 0.0859 0.0848 2.3577 1.9364 3.1953 3.7994 3.9265 3.8857 3.9221 3.9153 3.8930 3.8614 4.2402 3.9016 3.8910 3.9276 1.0234 1.0031 1.0122 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9 25 9 26 11 27 11 28 11 29 12 13 12 30 12 31 13 32 13 33 13 34 -0.015802175 -960.114231573663 9.91728 -8.38802 1.52925 2.67459 -3.02567 -0.35108 -0.79216 0.59741 -0.19476 1.58108 4.01878