Orca 5.0.3 RELEASE 1 2 11s6p2d1f 5s1p 5s3p2d1f 3s1p 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C H C H C C C H H C H H C C H H H H H H H 1 2 1 2 1 1 1 2 2 1 2 2 1 1 2 2 2 2 2 2 2 96.0856 AuxInfo=1/0/N:5,6,3,7,1,10,14,13/CRV:1.3,2.3,7.3/rA:21nCHCHC3C3CHHCHHCC3HHHHHHH/rB:s1;s1;s3;s3;s5;s6;s7;s7;s7;s10;s10;s10;s1s13;s6;s3;s13;s14;s1;s13;s5;/rC:-1.9927,.599,.0853;-2.1705,.7703,1.1534;-1.8198,-.9559,-.1723;-2.648,-1.479,.3144;-.4363,-1.3144,.3553;.6537,-1.2432,-.4347;1.95,-.6995,.0721;2.1207,-.943,1.1258;2.8174,-1.0348,-.5065;1.8208,.848,-.1043;1.8617,1.1065,-1.1686;2.6516,1.3644,.3848;.4777,1.4107,.5092;-.6935,1.1825,-.3235;.5244,-1.2566,-1.5193;-1.8776,-1.151,-1.2479;.3266,1.0737,1.5373;-.6005,1.4968,-1.3681;-2.826,.9928,-.5055;.6206,2.5114,.5192;-.3171,-1.3562,1.4389; Method DFT(GTOs) Exchange M062X Correlation M062X PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.540000 ScalDFX 0.460000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 535 RIJ-COSX (HFX calculated with COS-X)) on IntName orca_input_point_72 HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 326 ENuc 380.1089124872 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) 2.000e-06 Converg. threshold II (energy diff.) 1.000e-09 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 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-12 Eh TCut 1.000e-14 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-09 Eh 1-El. energy change 1.000e-06 Eh TolG 2.000e-06 TolX 2.000e-06 TolErr 1.000e-08 Smallest eigenvalue 7.409e-05 Time for diagonalization 0.011 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.021 sec 6 1 6 1 6 6 6 1 1 6 1 1 6 6 1 1 1 1 1 1 1 96.0856 AuxInfo=1/0/N:5,6,3,7,1,10,14,13/CRV:1.3,2.3,7.3/rA:21nCHCHC3C3CHHCHHCC3HHHHHHH/rB:s1;s1;s3;s3;s5;s6;s7;s7;s7;s10;s10;s10;s1s13;s6;s3;s13;s14;s1;s13;s5;/rC:-1.9927,.599,.0853;-2.1705,.7703,1.1534;-1.8198,-.9559,-.1723;-2.648,-1.479,.3144;-.4363,-1.3144,.3553;.6537,-1.2432,-.4347;1.95,-.6995,.0721;2.1207,-.943,1.1258;2.8174,-1.0348,-.5065;1.8208,.848,-.1043;1.8617,1.1065,-1.1686;2.6516,1.3644,.3848;.4777,1.4107,.5092;-.6935,1.1825,-.3235;.5244,-1.2566,-1.5193;-1.8776,-1.151,-1.2479;.3266,1.0737,1.5373;-.6005,1.4968,-1.3681;-2.826,.9928,-.5055;.6206,2.5114,.5192;-.3171,-1.3562,1.4389; 1 1 m062x def2-TZVP EnGrad RIJCOSX verytightscf def2/J soscf maxcore 4000 %pal nprocs 8 96.0856 AuxInfo=1/0/N:5,6,3,7,1,10,14,13/CRV:1.3,2.3,7.3/rA:21nCHCHC3C3CHHCHHCC3HHHHHHH/rB:s1;s1;s3;s3;s5;s6;s7;s7;s7;s10;s10;s10;s1s13;s6;s3;s13;s14;s1;s13;s5;/rC:-1.9927,.599,.0853;-2.1705,.7703,1.1534;-1.8198,-.9559,-.1723;-2.648,-1.479,.3144;-.4363,-1.3144,.3553;.6537,-1.2432,-.4347;1.95,-.6995,.0721;2.1207,-.943,1.1258;2.8174,-1.0348,-.5065;1.8208,.848,-.1043;1.8617,1.1065,-1.1686;2.6516,1.3644,.3848;.4777,1.4107,.5092;-.6935,1.1825,-.3235;.5244,-1.2566,-1.5193;-1.8776,-1.151,-1.2479;.3266,1.0737,1.5373;-.6005,1.4968,-1.3681;-2.826,.9928,-.5055;.6206,2.5114,.5192;-.3171,-1.3562,1.4389; -312.28593228 380.10891249 -692.39484477 -1161.02996460 468.63511983 -622.67420535 310.38827306 2.00611382 29.999974916479 29.999974916479 59.999949832958 -23.090344010517 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 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 -295.2734 -292.3852 -292.2937 -291.9569 -291.8477 -291.5663 -291.3681 -291.1557 -31.1912 -29.0523 -28.9067 -26.1141 -25.6402 -23.1829 -22.8533 -21.8250 -20.3608 -19.9223 -19.2904 -18.2825 -17.9540 -17.8514 -17.5598 -16.7430 -16.4873 -16.0632 -15.8911 -15.3996 -15.0405 -12.6604 -7.4430 -3.5978 -2.4837 -2.1398 -1.9343 -1.3140 -1.0119 -0.7858 -0.6989 -0.4711 -0.2937 -0.2142 0.0552 0.4162 0.8431 1.0069 1.0991 1.6807 2.0782 2.0828 2.2845 2.4059 2.7481 2.8308 3.0199 3.3554 3.7126 4.1202 4.4528 4.4735 5.0763 5.1976 5.6687 5.9607 6.4163 6.5936 6.8163 7.1719 7.3887 7.5321 7.7358 8.0458 8.1335 8.2744 8.3562 8.5860 8.6849 8.7423 8.8648 9.0328 9.1801 9.4354 9.5986 10.0301 10.2369 10.5624 10.6355 11.1551 11.4403 11.9831 13.2264 13.6792 13.8848 14.2419 15.3964 15.5189 15.8357 16.7906 17.4207 17.7991 18.1377 18.4958 19.1699 19.3121 19.6960 20.2424 21.0953 21.4460 21.6867 21.8044 23.1883 23.3892 23.6920 24.0931 24.3743 24.4564 24.8220 25.2046 25.6812 25.7513 26.5653 26.7318 27.4398 27.9529 28.4535 28.7620 29.0853 29.6089 30.0454 30.2968 30.4103 31.3032 31.8050 32.9002 33.3709 33.6189 34.2519 34.9146 36.2282 36.8640 37.6772 38.2819 38.5868 38.7053 39.4875 39.5469 39.7809 40.2007 40.5313 40.8886 41.4291 41.6631 42.1944 42.8256 43.1435 43.2817 43.6061 43.9947 44.2376 44.8926 45.1380 46.0823 46.4407 46.7644 47.2063 48.4043 48.6903 49.1729 49.9884 50.4726 51.0695 51.5262 51.9676 52.7069 53.8251 54.0060 54.4714 55.4689 55.9495 56.5976 56.8629 57.5510 57.7225 58.3958 59.0169 59.5124 60.4538 60.7833 61.0510 61.3615 61.9590 62.2233 62.7946 62.9383 63.5942 64.2698 64.6389 64.7914 65.0007 65.3288 65.5019 66.0442 66.1604 66.5731 66.7285 67.2954 67.3986 67.4920 68.2977 68.6826 68.8905 69.0931 69.6438 70.1245 70.6096 71.1321 71.4326 72.2552 72.7394 73.2011 73.5784 73.8924 74.9963 75.2162 75.7142 76.4158 76.9845 77.3059 77.6558 78.2975 78.3804 78.9264 79.0230 79.8196 80.0808 80.6091 80.6659 81.4698 82.1838 82.3327 82.5593 82.9636 83.6267 83.8879 84.1188 84.5688 84.5976 85.4344 85.8613 86.0480 86.4102 87.2860 87.5181 87.6098 87.8110 88.3140 88.9902 89.1685 89.6099 89.8098 90.3728 90.8174 91.2110 91.5083 92.4262 92.6110 93.0721 93.5832 94.5363 95.1701 95.7538 96.4588 97.1873 97.6626 97.9946 98.2498 99.4019 100.2881 100.5191 101.0574 101.5965 102.3427 102.6317 103.1110 104.0325 104.3877 104.7804 105.8415 106.3714 107.1770 108.7053 109.1166 109.9329 110.3979 110.8138 112.6857 113.0487 114.8126 115.8864 116.5526 117.1146 117.2421 118.7561 119.2330 119.8526 120.9607 121.7958 122.8867 123.8533 124.1177 125.0530 126.0242 126.8272 127.1682 128.9303 129.8197 130.1817 131.6866 604.7502 607.0493 607.9567 608.6986 610.3435 611.2917 612.0615 619.0723 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C H C H C C C H H C H H C C H H H H H H H -0.310634 0.217499 -0.305104 0.202584 -0.165814 -0.113208 -0.335754 0.201378 0.197221 -0.303438 0.201440 0.199715 -0.279287 0.115488 0.184766 0.208443 0.207709 0.240396 0.207366 0.236988 0.192245 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C H C H C C C H H C H H C C H H H H H H H -0.199647 0.170736 -0.194895 0.157218 -0.125261 -0.141677 -0.227953 0.156633 0.160902 -0.199609 0.151660 0.156883 -0.215868 0.162780 0.157941 0.158524 0.164719 0.177301 0.167068 0.206536 0.156010 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C H C H C C C H H C H H C C H H H H H H H 6.3106 0.7825 6.3051 0.7974 6.1658 6.1132 6.3358 0.7986 0.8028 6.3034 0.7986 0.8003 6.2793 5.8845 0.8152 0.7916 0.7923 0.7596 0.7926 0.7630 0.8078 6.0000 1.0000 6.0000 1.0000 6.0000 6.0000 6.0000 1.0000 1.0000 6.0000 1.0000 1.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.3106 0.2175 -0.3051 0.2026 -0.1658 -0.1132 -0.3358 0.2014 0.1972 -0.3034 0.2014 0.1997 -0.2793 0.1155 0.1848 0.2084 0.2077 0.2404 0.2074 0.2370 0.1922 3.7344 0.9424 3.7233 0.9574 3.6818 3.6482 3.7642 0.9501 0.9591 3.6971 0.9445 0.9538 3.7031 3.3640 0.9551 0.9486 0.9533 0.9262 0.9577 0.9391 0.9536 3.7344 0.9424 3.7233 0.9574 3.6818 3.6482 3.7642 0.9501 0.9591 3.6971 0.9445 0.9538 3.7031 3.3640 0.9551 0.9486 0.9533 0.9262 0.9577 0.9391 0.9536 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.9505 0.8354 0.9878 0.9614 0.9663 0.8709 0.9718 1.7174 0.1291 0.9752 0.9040 0.9699 0.9706 0.9693 0.8818 0.9695 0.9629 0.8287 1.0507 0.9550 0.8909 0.9186 0 1 0 2 0 13 0 18 2 3 2 4 2 15 4 5 4 13 4 20 5 6 5 14 6 7 6 8 6 9 9 10 9 11 9 12 12 13 12 16 12 19 13 17 -312.285932281758 0.45289 -0.97143 -0.51854 1.96144 -0.72884 1.23260 0.14777 -0.29060 -0.14283 1.34484 3.41831