Orca 5.0.2 RELEASE 1 2 3 4 5 11s10p8d2f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 6s5p3d2f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 I I O N C C C C C C C H H H 1 1 2 3 4 4 4 4 4 4 4 5 5 5 1 I ECP Def2-ECP 0 I 1 1 I 1 367.8899399999999 AuxInfo=1/0/N:9,10,11,6,7,8,5,1,2,4,3/E:(1,2)(5,6)(8,9)/CRV:1.3,2.3,3.2,4.3,5.3,6.3,7.3,10.1/rA:14nIION1C3C3C3C3C3C3C2HHH/rB:;;;s3;;s1s5;s2s5;s6s7;s6s8;s4s6;s9;s10;s3;/rC:-3.0449,-.626,.0007;3.0363,-.6194,.0008;.1055,-1.6537,-.0002;-.0175,5.0416,.0003;.0077,-.3289,-.0004;-.0042,2.4653,.0009;-1.1999,.3846,-.0005;1.2056,.4009,-.0006;-1.2077,1.7666,.0001;1.2087,1.7787,.0001;-.0118,3.8877,-.0002;-2.1421,2.3102,-.0005;2.1394,2.3288,-.0005;-.7547,-2.0964,0; 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 590 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 110 Dim 421 ENuc 838.4435955797 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 6.950e-06 Time for diagonalization 0.048 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.024 sec Total time needed 0.073 sec 53 53 8 7 6 6 6 6 6 6 6 1 1 1 367.8899399999999 AuxInfo=1/0/N:9,10,11,6,7,8,5,1,2,4,3/E:(1,2)(5,6)(8,9)/CRV:1.3,2.3,3.2,4.3,5.3,6.3,7.3,10.1/rA:14nIION1C3C3C3C3C3C3C2HHH/rB:;;;s3;;s1s5;s2s5;s6s7;s6s8;s4s6;s9;s10;s3;/rC:-3.0449,-.626,.0007;3.0363,-.6194,.0008;.1055,-1.6537,-.0002;-.0175,5.0416,.0003;.0077,-.3289,-.0004;-.0042,2.4653,.0009;-1.1999,.3846,-.0005;1.2056,.4009,-.0006;-1.2077,1.7666,.0001;1.2087,1.7787,.0001;-.0118,3.8877,-.0002;-2.1421,2.3102,-.0005;2.1394,2.3288,-.0005;-.7547,-2.0964,0; 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" 367.8899399999999 AuxInfo=1/0/N:9,10,11,6,7,8,5,1,2,4,3/E:(1,2)(5,6)(8,9)/CRV:1.3,2.3,3.2,4.3,5.3,6.3,7.3,10.1/rA:14nIION1C3C3C3C3C3C3C2HHH/rB:;;;s3;;s1s5;s2s5;s6s7;s6s8;s4s6;s9;s10;s3;/rC:-3.0449,-.626,.0007;3.0363,-.6194,.0008;.1055,-1.6537,-.0002;-.0175,5.0416,.0003;.0077,-.3289,-.0004;-.0042,2.4653,.0009;-1.1999,.3846,-.0005;1.2056,.4009,-.0006;-1.2077,1.7666,.0001;1.2087,1.7787,.0001;-.0118,3.8877,-.0002;-2.1421,2.3102,-.0005;2.1394,2.3288,-.0005;-.7547,-2.0964,0; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM I O N C H 1.9800 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 901 GEPOL Volume 1168.1333 GEPOL Surface-area 708.5196 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.0s) Overall time for CPCM initialization 0.0s -994.11627164 838.44359558 -1832.55986722 -3242.55317690 1409.99330968 -0.02681844 -1618.07906112 623.96278948 2.59323006 55.000033699412 55.000033699412 110.000067398825 -68.785942452413 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -524.6972 -392.6816 -282.4701 -281.3848 -281.2832 -281.1629 -281.0125 -280.6618 -280.6332 -189.4058 -189.2813 -135.6963 -135.5728 -135.3040 -135.3004 -135.1859 -135.1695 -55.2431 -55.1345 -55.1340 -55.1213 -55.0168 -55.0064 -54.8054 -54.8050 -54.6808 -54.6806 -32.9302 -28.3370 -27.4530 -24.8652 -24.6952 -22.2193 -22.0262 -21.0782 -19.7317 -18.4016 -17.5557 -16.8399 -15.1557 -14.8581 -14.3652 -13.7478 -13.5974 -13.4459 -12.8396 -12.3922 -12.1787 -11.4881 -11.2586 -10.0407 -9.7755 -9.5128 -8.8720 -8.6959 0.5764 0.8778 0.9572 1.7450 3.0668 3.5741 3.7771 4.0688 4.6609 4.9265 5.4112 5.6901 5.9271 5.9801 6.4397 6.5384 6.8092 6.8309 6.8783 6.9931 7.5963 7.6830 7.7090 7.8530 7.9840 8.3216 8.4791 9.0358 9.0390 9.2173 9.4687 9.6800 9.9136 10.0430 10.3832 10.5593 10.9301 11.0189 11.2847 11.4549 12.1600 12.7505 12.9823 13.2660 13.3193 13.4816 13.9197 14.1211 14.1761 14.2853 14.3964 15.2145 15.4652 15.8282 16.2190 16.4074 16.6213 17.4682 17.6907 17.7643 18.5945 18.7756 18.7863 19.2106 19.3080 19.6560 19.7783 20.0960 20.1626 20.6429 20.9639 21.0267 21.5162 21.5178 22.1338 22.7916 22.8284 23.0061 23.1996 23.2508 23.3767 23.9543 24.2436 24.4508 24.6769 25.6422 26.2576 26.2845 26.3108 26.4799 26.7067 26.8491 26.9042 26.9589 27.2304 27.5329 27.9724 28.6053 28.6762 28.7614 29.2249 29.3702 30.3634 30.5905 31.4095 31.8094 32.0351 32.4856 32.6603 33.1868 33.4455 34.1840 34.2079 34.4495 34.7838 35.3170 35.7048 36.2274 36.2580 36.6280 36.7303 37.4162 37.7076 38.3773 38.4606 38.5892 38.6553 39.2324 39.3979 39.9749 40.0268 40.0374 40.4046 40.9463 41.0477 41.2738 41.4109 41.4783 41.6304 41.7192 41.8431 42.7165 43.4134 43.9124 44.7672 44.8001 45.1267 45.4833 45.6847 45.8377 46.2197 46.9378 47.5105 47.9526 48.1347 48.4694 48.6359 48.8752 51.5086 52.9152 53.1261 53.8938 54.0463 54.7418 55.1399 55.2035 55.4837 56.1446 56.9475 58.2835 59.3109 59.5391 59.9736 60.7933 61.3580 61.7488 62.6124 63.7630 64.5668 64.7074 65.6838 65.7167 67.2372 67.8346 68.4887 69.8130 70.8749 71.1852 71.4167 72.9035 73.0511 73.1405 73.4116 74.4812 74.6754 75.3978 75.6046 76.1132 77.5510 77.8334 78.5762 79.4507 79.9494 80.6859 81.0727 81.5752 81.9198 82.1779 82.4039 82.5247 82.8418 83.0046 83.1447 83.6729 84.6433 85.2698 85.4584 85.5998 85.6860 85.7996 85.8265 86.0798 86.1205 86.4831 86.5624 86.7605 87.1486 87.3107 87.4588 87.6194 88.0879 88.5532 89.0717 89.4459 89.8026 89.9110 90.5813 90.7566 91.2531 91.3229 91.5176 91.7010 91.7583 92.4796 93.0868 93.4459 93.5474 94.6677 94.8359 95.6046 95.8693 96.1015 96.7938 97.3731 97.4650 97.7412 97.7559 98.4286 98.6614 99.0597 99.8477 100.2450 101.1456 101.2837 102.4522 103.2869 103.9009 104.9170 105.0844 105.3877 105.4286 106.5077 107.6258 107.9589 109.0879 109.5435 110.4007 110.5634 110.9023 111.3699 112.1342 112.1728 113.0901 114.1283 114.7383 115.5391 115.8310 116.0650 117.2432 117.9166 118.3344 118.6034 119.2933 119.7842 119.9425 121.9122 122.1624 123.7176 123.9960 124.5047 125.2911 126.3321 126.9157 127.0674 127.1016 127.2681 127.5742 130.0832 130.9282 132.6570 133.4778 133.8672 134.6724 134.7580 136.0251 137.4988 138.0776 139.5752 140.5488 142.3862 144.3755 144.7840 146.2922 147.3428 147.8281 150.1875 151.6377 151.7326 152.7976 154.4157 158.0988 158.2418 161.0046 161.2832 163.3464 165.0284 170.5959 172.5727 173.4166 177.5447 181.9075 186.3478 187.5026 189.4631 195.1745 205.2844 207.3555 611.7050 623.1897 628.1190 630.3629 634.6083 642.0041 653.2393 875.8100 946.1957 946.4410 949.3010 949.3894 956.5874 956.9817 1170.9168 1171.0458 1201.6338 3255.2455 3255.3456 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 I I O N C C C C C C C H H H 0.067595 0.064379 -0.338724 -0.135256 0.164939 0.184577 -0.048875 -0.049216 -0.196112 -0.187348 -0.092928 0.152836 0.148558 0.265576 0 1 2 3 4 5 6 7 8 9 10 11 12 13 I I O N C C C C C C C H H H 24.9324 24.9356 8.3387 7.1353 5.8351 5.8154 6.0489 6.0492 6.1961 6.1873 6.0929 0.8472 0.8514 0.7344 25.0000 25.0000 8.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 0.0676 0.0644 -0.3387 -0.1353 0.1649 0.1846 -0.0489 -0.0492 -0.1961 -0.1873 -0.0929 0.1528 0.1486 0.2656 1.2178 1.1952 2.2006 3.1139 3.9418 3.6548 3.9021 3.9972 3.9627 4.0061 3.9873 1.0070 1.0103 1.0021 1.2178 1.1952 2.2006 3.1139 3.9418 3.6548 3.9021 3.9972 3.9627 4.0061 3.9873 1.0070 1.0103 1.0021 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 1.1230 1.1734 1.2100 0.9314 3.0168 1.3245 1.3071 1.3648 1.3690 0.9379 1.4371 1.5011 0.9640 0.9698 0 6 1 7 2 4 2 13 3 10 4 6 4 7 5 8 5 9 5 10 6 8 7 9 8 11 9 12 -0.005773848 -994.122045489244 -0.24922 -0.63459 -0.88381 97.74964 -99.98802 -2.23839 -0.03848 0.03832 -0.00015 2.40655 6.11697