Orca 5.0.2 RELEASE 1 2 3 4 5 6 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s5p3d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 S P O O N C C H H H H H H H H 1 2 3 3 4 5 5 6 6 6 6 6 6 6 6 133.06566099999998 AuxInfo=1/0/N:7,6,5,4,3,2,1/CRV:4.1,6.4/rA:15nSP4OO1NCCHHHHHHHH/rB:s1;s2;s2;s2;s1;s3;s5;s5;s6;s6;s6;s7;s7;s7;/rC:-1.7664,.2381,-.3669;.2901,.4576,-.163;.8151,-.9546,-.7165;.7087,1.6722,-.9124;.7802,.4531,1.4133;-2.1057,-1.0766,.8424;2.2156,-1.2662,-.6782;.6076,1.2943,1.9478;.6117,-.3832,1.9595;-1.5497,-1.9816,.6129;-3.169,-1.2951,.7732;-1.8839,-.7458,1.8543;2.8097,-.4886,-1.1583;2.3447,-2.1963,-1.2264;2.5629,-1.406,.3452; 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 435 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 74 Dim 351 ENuc 516.8658845116 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 4.690e-04 Time for diagonalization 0.035 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.051 sec 16 15 8 8 7 6 6 1 1 1 1 1 1 1 1 133.06566099999998 AuxInfo=1/0/N:7,6,5,4,3,2,1/CRV:4.1,6.4/rA:15nSP4OO1NCCHHHHHHHH/rB:s1;s2;s2;s2;s1;s3;s5;s5;s6;s6;s6;s7;s7;s7;/rC:-1.7664,.2381,-.3669;.2901,.4576,-.163;.8151,-.9546,-.7165;.7087,1.6722,-.9124;.7802,.4531,1.4133;-2.1057,-1.0766,.8424;2.2156,-1.2662,-.6782;.6076,1.2943,1.9478;.6117,-.3832,1.9595;-1.5497,-1.9816,.6129;-3.169,-1.2951,.7732;-1.8839,-.7458,1.8543;2.8097,-.4886,-1.1583;2.3447,-2.1963,-1.2264;2.5629,-1.406,.3452; 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" 133.06566099999998 AuxInfo=1/0/N:7,6,5,4,3,2,1/CRV:4.1,6.4/rA:15nSP4OO1NCCHHHHHHHH/rB:s1;s2;s2;s2;s1;s3;s5;s5;s6;s6;s6;s7;s7;s7;/rC:-1.7664,.2381,-.3669;.2901,.4576,-.163;.8151,-.9546,-.7165;.7087,1.6722,-.9124;.7802,.4531,1.4133;-2.1057,-1.0766,.8424;2.2156,-1.2662,-.6782;.6076,1.2943,1.9478;.6117,-.3832,1.9595;-1.5497,-1.9816,.6129;-3.169,-1.2951,.7732;-1.8839,-.7458,1.8543;2.8097,-.4886,-1.1583;2.3447,-2.1963,-1.2264;2.5629,-1.406,.3452; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S P O N C H 2.4900 2.1200 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 946 GEPOL Volume 979.1644 GEPOL Surface-area 584.3753 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.0s) Overall time for CPCM initialization 0.1s -1025.94895590 516.86588451 -1542.81484041 -2441.36337535 898.54853494 -0.03954417 -2049.15396731 1023.20501141 2.00268172 37.000044452769 37.000044452769 74.000088905539 -62.573419079587 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 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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 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 -2420.5751 -2102.6012 -524.3379 -522.5468 -392.6416 -280.9276 -280.2756 -219.1205 -183.8834 -163.4287 -163.3391 -163.2103 -133.6342 -133.6122 -133.5648 -32.2053 -29.8726 -27.2841 -24.6111 -22.4790 -20.7669 -18.5993 -16.9661 -16.4549 -15.8895 -15.2475 -14.6194 -14.3083 -14.2436 -13.3793 -12.4031 -12.0984 -11.6556 -11.0417 -10.9646 -10.5065 -9.3391 2.4218 3.0536 3.5823 3.9949 4.3747 4.5054 4.8733 5.1199 5.5431 5.6084 5.9692 6.1691 6.5181 6.8476 7.2376 7.6342 7.9793 8.3265 8.6269 9.0817 9.1892 9.4831 10.2021 10.3675 10.6526 11.1121 11.3493 11.9513 12.4132 12.7006 12.8199 13.1438 13.5342 13.9459 14.2086 14.4574 14.5562 14.7742 14.9145 15.2294 15.5966 15.8430 16.2046 16.5919 16.8686 17.0741 17.6017 18.1246 18.5672 19.0863 19.3728 20.1901 20.7226 21.2404 21.9569 22.2961 22.6097 23.4528 23.6900 24.5010 24.8173 25.4616 25.9719 26.1148 26.5050 26.7407 27.2595 27.9316 28.2353 28.5505 28.8729 29.5787 29.9466 30.5748 31.0507 31.2708 31.6834 31.8927 32.3024 32.5987 33.5486 34.0718 34.4435 35.1175 35.4526 36.2695 36.4181 37.3396 38.3949 38.5352 39.2838 39.5314 39.7019 40.1330 40.5747 40.7646 41.0203 41.6325 41.9005 41.9725 42.1471 43.1292 43.5411 43.6246 44.1678 44.6121 44.6860 45.3120 45.4584 45.9385 46.1049 46.6560 47.0801 47.2590 48.0855 48.9132 49.2797 49.8395 50.7475 51.4326 51.7020 52.4613 52.4800 52.9847 53.5537 54.1148 54.4245 55.8026 56.5181 57.6210 58.2454 58.6108 59.6406 60.2701 60.8102 61.9162 62.7390 63.5596 63.8652 64.4626 64.8728 65.9287 66.5169 67.4402 67.7025 68.3137 69.5633 71.0723 71.2920 72.2529 72.5180 72.9564 73.5365 74.5114 75.8293 76.9685 78.7380 78.9110 79.0167 79.2832 80.5301 81.0887 81.3472 81.6750 82.1945 82.4346 83.3208 83.8383 84.2841 84.6829 85.2327 85.4997 86.2699 86.7894 86.9247 87.3101 88.1583 88.4093 89.7235 91.2575 91.5451 92.6437 92.9797 93.1330 93.4252 93.6994 94.1817 95.9608 96.6094 96.7548 97.3445 97.8734 98.2769 98.5052 99.7541 100.4785 101.0865 101.4624 102.1492 102.5685 103.5125 103.5642 105.9464 106.2833 107.0669 107.1998 107.3838 107.4928 108.6178 109.2272 109.8240 111.1263 111.3823 112.0914 112.1888 112.7065 112.9847 113.8130 114.4423 115.5546 116.0395 116.3485 117.1955 117.4931 118.1542 118.3731 118.8236 119.8403 124.4421 124.8427 125.0913 126.2303 126.6518 126.9029 127.1897 127.5776 127.9930 132.4614 132.6939 133.9801 136.8548 137.5581 138.3822 139.2192 139.7116 140.6919 141.2553 141.8764 142.2588 142.4488 143.2334 143.3510 143.4825 144.1197 144.3503 145.6427 145.9599 146.3860 147.0340 147.4755 147.7306 148.2113 148.3207 149.5293 151.3457 152.1712 152.8825 153.4163 153.9394 154.5878 155.1500 155.2397 156.0952 157.3304 158.1017 160.9325 163.8698 165.3906 166.6637 168.1616 169.6677 172.5511 175.3940 175.9583 176.5504 178.0708 178.5734 180.7241 183.5105 186.5662 187.2096 187.3608 187.7015 187.8936 189.9772 190.6999 191.4484 191.9282 194.5660 197.7903 199.5925 212.7995 224.9170 236.3025 245.9268 254.5937 259.9855 459.0593 525.3093 638.9082 641.8835 887.1258 1192.5945 1199.1917 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 S P O O N C C H H H H H H H H -0.176599 0.776240 -0.356983 -0.677456 -0.348441 -0.249308 -0.106306 0.190383 0.200015 0.128860 0.136990 0.123908 0.117421 0.126164 0.115114 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 S P O O N C C H H H H H H H H 16.1766 14.2238 8.3570 8.6775 7.3484 6.2493 6.1063 0.8096 0.8000 0.8711 0.8630 0.8761 0.8826 0.8738 0.8849 16.0000 15.0000 8.0000 8.0000 7.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.1766 0.7762 -0.3570 -0.6775 -0.3484 -0.2493 -0.1063 0.1904 0.2000 0.1289 0.1370 0.1239 0.1174 0.1262 0.1151 2.2621 5.4562 2.0300 1.9244 3.0945 3.9217 3.8463 1.0069 0.9961 1.0050 0.9971 1.0059 0.9939 0.9903 0.9955 2.2621 5.4562 2.0300 1.9244 3.0945 3.9217 3.8463 1.0069 0.9961 1.0050 0.9971 1.0059 0.9939 0.9903 0.9955 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 1.1655 1.0011 1.1494 1.8712 1.1528 0.8727 0.9545 0.9460 0.9718 0.9632 0.9735 0.9744 0.9756 0.9819 0 1 0 5 1 2 1 3 1 4 2 6 4 7 4 8 5 9 5 10 5 11 6 12 6 13 6 14 -0.004515097 -1025.953470996414 2.41460 -2.44511 -0.03051 -7.35818 5.16077 -2.19741 5.68064 -3.18872 2.49192 3.32253 8.44520