Orca 5.0.4 RELEASE 1 2 3 4 20s14p4d2f1g 15s8p3d2f1g 15s8p3d2f1g 7s3p2d1f 9s6p4d2f1g 7s4p3d2f1g 7s4p3d2f1g 4s3p2d1f 0 1 2 3 4 5 6 7 P C P O H H H H 1 2 1 3 4 4 4 4 89.95762199999999 AuxInfo=1/0/N:2,4,1,3/E:(3,4)/CRV:1.3,2.1/rA:8nPC3PO1HHHH/rB:s1;s2;s2;s1;s1;s3;s3;/rC:-1.6267,-.3674,.0134;.1104,.1679,-.4494;1.3947,.0604,.9121;.3408,.7166,-1.4881;-1.9817,-.8184,-1.274;-1.2862,-1.6451,.5108;1.1808,-1.2964,1.2414;2.4893,-.1829,.0578; Method DFT(GTOs) Exchange B88 XAlpha 0.666667 XBeta 0.004200 Correlation LYP LDAOpt VWN-5 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.690000 ScalDFX 0.310000 ScalDFC 0.540000 ScalLDAC 0.540000 Perturbative correction 1.000000 Density functional embedding theory OFF NL short-range parameter 12.000000 RI-approximation to the Coulomb term is turned on functions 244 RIJ-COSX (HFX calculated with COS-X)) on IntName CH4OP2_sp_orca HFTyp RHF Charge 0 Mult 1 NEL 48 Dim 374 ENuc 199.4355101929 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-05 Converg. threshold II (energy diff.) 1.000e-08 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 on SOSCFMaxIt 150 SOSCFStart 0.003300 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 250 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolG 1.000e-05 TolX 1.000e-05 TolErr 5.000e-07 Smallest eigenvalue 1.207e-04 Time for diagonalization 0.023 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.016 sec Total time needed 0.040 sec 15 6 15 8 1 1 1 1 89.95762199999999 AuxInfo=1/0/N:2,4,1,3/E:(3,4)/CRV:1.3,2.1/rA:8nPC3PO1HHHH/rB:s1;s2;s2;s1;s1;s3;s3;/rC:-1.6267,-.3674,.0134;.1104,.1679,-.4494;1.3947,.0604,.9121;.3408,.7166,-1.4881;-1.9817,-.8184,-1.274;-1.2862,-1.6451,.5108;1.1808,-1.2964,1.2414;2.4893,-.1829,.0578; 0 1 SP DSD-BLYP D3BJ def2-QZVPP def2-QZVPP/C def2/J TightSCF output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 8 89.95762199999999 AuxInfo=1/0/N:2,4,1,3/E:(3,4)/CRV:1.3,2.1/rA:8nPC3PO1HHHH/rB:s1;s2;s2;s1;s1;s3;s3;/rC:-1.6267,-.3674,.0134;.1104,.1679,-.4494;1.3947,.0604,.9121;.3408,.7166,-1.4881;-1.9817,-.8184,-1.274;-1.2862,-1.6451,.5108;1.1808,-1.2964,1.2414;2.4893,-.1829,.0578; -797.58472358 199.43551019 -997.02023377 -1497.75235303 500.73211926 -1594.35685618 796.77213261 2.00101985 23.999978162436 23.999978162436 47.999956324872 -18.640766741440 -0.983307231108 -19.624073972548 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2145.7693 -2145.7684 -545.0069 -297.9264 -194.4209 -194.4196 -139.9243 -139.9229 -139.9119 -139.9108 -139.9072 -139.9060 -35.0626 -23.4840 -21.5629 -17.9413 -15.3665 -15.3266 -14.0836 -13.5407 -12.8990 -10.4867 -10.0765 -8.6235 0.5739 1.4974 1.6497 1.7717 2.4763 2.7640 3.0000 4.0138 4.4168 4.6509 4.8602 5.2251 5.4511 6.0990 6.3738 7.0444 7.3970 7.7173 8.0961 8.6481 8.6669 9.0695 9.3611 10.2615 10.4290 10.8684 11.2545 11.8226 12.5048 12.7999 13.0521 13.7112 13.8658 14.6030 15.0879 16.2846 16.3089 17.7459 18.0050 18.9710 19.6834 19.7072 20.7919 20.8200 21.1899 21.9366 22.6908 22.8590 22.9196 23.1189 23.9268 23.9887 24.1329 24.6906 25.1582 25.5970 25.8182 26.3862 26.4313 27.2433 27.5149 27.5958 27.8047 28.4738 28.6574 30.2597 30.2963 30.7229 30.7861 31.0330 31.4007 31.7949 31.9363 32.7387 33.1326 33.6332 34.2907 34.6895 35.4486 36.0276 36.6451 37.1155 38.1461 39.1085 39.7901 40.8455 41.6719 41.7947 42.2106 42.2889 43.2424 43.4226 44.5004 44.7489 45.5257 46.2143 47.5953 49.8546 51.0509 52.9268 54.0788 54.1184 54.6729 55.8430 56.4588 56.8948 57.2950 57.8030 59.3165 60.0257 60.0762 60.2687 60.2956 61.3672 61.7513 61.9693 62.3197 62.7728 63.1422 63.3075 64.5473 64.8405 65.1307 65.5661 66.1840 66.8315 67.6036 68.5253 68.6277 69.4281 70.0032 70.6007 71.1094 71.1720 71.7321 72.0456 72.2599 72.8774 74.0986 74.5359 74.7653 75.6374 75.7378 75.8734 76.1171 76.7521 76.8819 78.5345 78.8587 79.4744 79.7558 80.2733 80.9069 81.3194 82.3632 82.8751 83.3005 83.6140 83.8356 84.8766 85.5344 85.7747 86.0527 86.6010 86.6593 87.5711 89.0758 89.7092 90.3580 91.6469 91.9977 92.2506 93.4010 93.6029 94.5189 94.6448 95.7963 96.7180 98.2901 98.2990 99.2879 99.3973 101.1621 102.1708 102.6567 103.3743 103.7645 104.8772 105.9199 108.1303 108.4700 109.8830 110.2753 112.0334 112.3880 114.0358 114.2463 115.3437 116.1191 117.0802 117.9555 118.9075 119.6242 121.5644 126.4145 126.4861 129.9261 133.0741 133.8627 136.9802 140.5051 146.4867 147.1070 147.2879 149.4246 151.7910 154.2124 159.6735 159.9196 162.3544 162.3850 162.5147 162.6856 163.1180 163.4891 163.9653 164.6515 165.1238 166.3952 167.5610 169.2616 169.5306 170.5948 171.3112 172.5885 173.9444 173.9938 174.4651 175.1646 175.5797 176.7680 176.9748 178.3032 178.5802 179.3099 179.8314 180.0789 180.9101 181.1545 182.7730 182.7929 182.8816 183.7230 184.3353 185.0415 185.0697 185.4822 185.7276 189.6982 190.9590 191.5237 191.6874 192.6415 197.1968 199.0886 199.2995 209.3774 209.8411 211.3752 211.4140 212.1324 212.2261 214.3573 215.3827 215.6508 215.9771 216.3202 218.2565 221.0246 221.4022 222.0095 222.0844 222.1660 222.8901 223.6466 224.5372 224.6897 225.3704 226.0591 227.6487 228.9667 229.1478 229.8216 229.9438 231.1515 237.2631 237.7757 240.7736 241.0715 241.5667 243.3088 246.6530 246.8746 248.0359 248.1352 248.8605 249.1723 249.2866 249.6892 255.3559 255.9038 270.2041 273.2262 273.2610 275.4471 276.1762 280.4996 280.9832 285.0357 288.7339 294.0296 308.4578 308.6757 319.3213 320.8138 330.4611 331.1173 335.9587 339.6088 341.6206 368.8889 372.6639 391.1397 402.4692 505.6005 506.3741 511.9009 513.3744 515.1888 517.1660 574.7935 577.0010 779.3500 1329.5634 1952.4506 1954.6182 4040.7032 6938.7419 10463.5048 10467.0664 -0.0000000 0 1 2 3 4 5 6 7 P C P O H H H H 0.052911 0.136513 0.051469 -0.326865 0.034847 0.008030 0.008168 0.034926 0 1 2 3 4 5 6 7 P C P O H H H H 0.566667 -0.835087 0.566856 0.306331 -0.147296 -0.155141 -0.155067 -0.147263 0 1 2 3 4 5 6 7 P C P O H H H H 14.9471 5.8635 14.9485 8.3269 0.9652 0.9920 0.9918 0.9651 15.0000 6.0000 15.0000 8.0000 1.0000 1.0000 1.0000 1.0000 0.0529 0.1365 0.0515 -0.3269 0.0348 0.0080 0.0082 0.0349 3.0048 3.9005 3.0060 2.0615 1.0105 0.9957 0.9958 1.0104 3.0048 3.9005 3.0060 2.0615 1.0105 0.9957 0.9958 1.0104 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.9607 0.9896 0.9723 0.9624 1.9525 0.9723 0.9894 0 1 0 4 0 5 1 2 1 3 2 6 2 7 -797.959170921 -0.006336113 -797.965507034140 0.58960 -0.62166 -0.03206 -3.41425 2.58026 -0.83399 -0.34607 0.85795 0.51188 0.97908 2.48862