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:-1.9997,.6567,.076;-2.1768,.7896,1.149;-1.7763,-.955,-.1719;-2.6348,-1.4229,.3186;-.416,-1.3523,.3718;.6674,-1.2616,-.413;1.9721,-.7072,.0691;2.1608,-.9376,1.1228;2.8369,-1.0353,-.5171;1.8051,.8344,-.1175;1.8399,1.0939,-1.1815;2.6201,1.3736,.373;.4499,1.3655,.5022;-.7343,1.2449,-.3321;.5178,-1.211,-1.4953;-1.8427,-1.1419,-1.2473;.282,.9703,1.506;-.6434,1.6035,-1.3625;-2.8539,.9891,-.5186;.5906,2.4662,.586;-.3135,-1.4198,1.455; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 0.804000 XMuePBE 0.219520 Correlation PBE PBE beta parameter CBetaPBE 0.066725 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.250000 ScalDFX 0.750000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF NL short-range parameter 6.900000 RI-approximation to the Coulomb term is turned on functions 535 RIJ-COSX (HFX calculated with COS-X)) on IntName orca_input_point_63 HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 326 ENuc 379.3839988833 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 7.777e-05 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.026 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:-1.9997,.6567,.076;-2.1768,.7896,1.149;-1.7763,-.955,-.1719;-2.6348,-1.4229,.3186;-.416,-1.3523,.3718;.6674,-1.2616,-.413;1.9721,-.7072,.0691;2.1608,-.9376,1.1228;2.8369,-1.0353,-.5171;1.8051,.8344,-.1175;1.8399,1.0939,-1.1815;2.6201,1.3736,.373;.4499,1.3655,.5022;-.7343,1.2449,-.3321;.5178,-1.211,-1.4953;-1.8427,-1.1419,-1.2473;.282,.9703,1.506;-.6434,1.6035,-1.3625;-2.8539,.9891,-.5186;.5906,2.4662,.586;-.3135,-1.4198,1.455; 1 1 PBE0 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:-1.9997,.6567,.076;-2.1768,.7896,1.149;-1.7763,-.955,-.1719;-2.6348,-1.4229,.3186;-.416,-1.3523,.3718;.6674,-1.2616,-.413;1.9721,-.7072,.0691;2.1608,-.9376,1.1228;2.8369,-1.0353,-.5171;1.8051,.8344,-.1175;1.8399,1.0939,-1.1815;2.6201,1.3736,.373;.4499,1.3655,.5022;-.7343,1.2449,-.3321;.5178,-1.211,-1.4953;-1.8427,-1.1419,-1.2473;.282,.9703,1.506;-.6434,1.6035,-1.3625;-2.8539,.9891,-.5186;.5906,2.4662,.586;-.3135,-1.4198,1.455; -312.04795227 379.38399888 -691.43195115 -1159.83652949 468.40457834 -622.20136477 310.15341250 2.00610840 29.999980857370 29.999980857370 59.999961714739 -34.167650751693 -1.961177954579 -36.128828706272 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 -286.5276 -283.9109 -283.8735 -283.7052 -283.3125 -282.7971 -282.6792 -282.5956 -29.1016 -27.0227 -26.8324 -24.2759 -23.7479 -21.4705 -21.1281 -20.0416 -18.8977 -18.3967 -17.8292 -16.8375 -16.4750 -16.2902 -16.2802 -15.4591 -15.1293 -14.8118 -14.6129 -14.0504 -13.7549 -11.3485 -8.5017 -4.4130 -3.0375 -2.6931 -2.5094 -1.8976 -1.7468 -1.4358 -1.3040 -1.0834 -0.8900 -0.8696 -0.5571 -0.3049 0.2688 0.3462 0.4762 0.9877 1.3658 1.4687 1.6688 1.8142 2.1522 2.2870 2.4657 2.7934 3.0796 3.4225 3.6119 3.8224 4.3398 4.5892 5.0378 5.2826 5.5454 5.8327 6.3424 6.6533 6.8310 6.8880 7.1322 7.4939 7.5171 7.7533 7.8206 7.8659 8.2023 8.2693 8.3800 8.5407 8.6452 8.9528 9.0208 9.4098 9.6645 9.8414 10.0508 10.3373 10.6043 11.4014 12.4973 12.9407 13.0874 13.5894 13.9573 14.6486 14.8760 16.0383 16.6507 16.8097 17.3854 17.9065 18.2766 18.5178 19.0073 19.5233 20.1936 20.7609 20.7833 21.1741 22.3398 22.4246 22.7825 23.0880 23.5469 23.7278 24.1011 24.2199 24.6496 24.8170 25.7786 26.1393 26.7674 27.0373 28.0212 28.2223 28.4612 28.9824 29.4728 29.4888 29.8641 30.5392 31.1832 32.2350 32.4070 33.0862 33.7258 34.4989 35.7674 36.1420 36.9758 37.6368 37.6971 37.8114 38.5724 38.7227 39.0138 39.4301 39.7647 40.1425 40.6854 41.0780 41.4367 41.9720 42.5815 42.7718 42.8087 43.4311 43.6665 43.8843 44.3734 45.2182 45.7783 46.2464 46.4048 47.8017 48.0971 48.7103 49.1436 49.9301 50.1452 50.9919 51.3188 51.8705 53.1561 53.4154 53.9109 55.3796 55.7280 55.9888 56.8721 57.3019 57.6512 58.2811 58.4962 59.6247 60.0568 60.2973 61.0431 61.3237 61.6352 62.0805 62.8247 63.1347 63.4288 63.8817 64.3447 64.7621 64.9471 65.1598 65.3389 65.8246 66.1295 66.5014 67.0278 67.3630 67.4293 67.6158 68.3763 68.7098 68.9550 69.2475 69.7277 70.3077 70.7460 71.4466 71.4870 71.9856 72.5808 72.9519 73.8550 74.1190 75.0398 75.1707 75.8224 76.7766 77.2702 77.7266 78.1688 78.5130 78.7198 79.0924 79.4505 80.1897 80.2860 80.7066 81.3660 81.8533 82.2845 82.5791 83.0081 83.1740 83.7341 84.2716 84.6641 84.7504 85.3816 85.5612 86.1823 86.3222 86.9235 87.5949 87.8290 88.2283 88.5514 89.0322 89.4023 89.5003 89.9921 90.4791 91.2613 91.6148 91.6746 92.3157 92.9835 93.3461 93.7854 94.1914 95.0136 95.7717 96.1340 96.9874 97.9018 98.0008 98.6784 98.8780 99.9167 100.6346 100.8689 102.0824 102.5008 102.9353 103.5674 103.9295 104.8240 105.5038 105.7610 106.6637 107.4273 108.0992 109.4678 109.8307 111.0536 111.6154 112.0238 113.7579 114.6060 116.2702 117.0279 117.6911 118.1009 118.9991 120.1443 120.5004 121.7045 122.3469 123.4583 124.3096 125.6965 126.8066 127.0293 127.9485 128.0045 128.8886 131.1662 131.6860 132.1085 133.8212 603.8402 606.0525 607.3673 608.1831 609.4321 610.0013 611.7602 619.0077 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 -0.209176 0.186058 -0.219509 0.181522 -0.177386 -0.115411 -0.213308 0.158205 0.167843 -0.263167 0.160689 0.175081 -0.144979 0.061194 0.142724 0.177808 0.165350 0.208730 0.186711 0.208586 0.162435 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 -0.185450 0.174591 -0.169653 0.158737 -0.147949 -0.145730 -0.226384 0.155785 0.160015 -0.198716 0.151289 0.157251 -0.209379 0.135898 0.156951 0.157982 0.166437 0.176759 0.166237 0.211798 0.153532 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 6.2092 0.8139 6.2195 0.8185 6.1774 6.1154 6.2133 0.8418 0.8322 6.2632 0.8393 0.8249 6.1450 5.9388 0.8573 0.8222 0.8346 0.7913 0.8133 0.7914 0.8376 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 -0.2092 0.1861 -0.2195 0.1815 -0.1774 -0.1154 -0.2133 0.1582 0.1678 -0.2632 0.1607 0.1751 -0.1450 0.0612 0.1427 0.1778 0.1654 0.2087 0.1867 0.2086 0.1624 3.9040 0.9628 3.8916 0.9640 3.9373 3.9039 3.9268 0.9708 0.9708 3.9647 0.9664 0.9622 3.8858 3.6862 0.9670 0.9658 0.9799 0.9429 0.9663 0.9523 0.9647 3.9040 0.9628 3.8916 0.9640 3.9373 3.9039 3.9268 0.9708 0.9708 3.9647 0.9664 0.9622 3.8858 3.6862 0.9670 0.9658 0.9799 0.9429 0.9663 0.9523 0.9647 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.9260 0.8562 1.1262 0.9355 0.9371 0.9523 0.1203 0.9509 1.8407 0.9590 0.9695 0.9514 0.9505 0.9434 0.9763 0.9599 0.9392 0.9032 1.1541 0.9333 0.8442 0.9144 0 1 0 2 0 13 0 18 2 3 2 4 2 13 2 15 4 5 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 -312.047952267944 0.35872 -0.98609 -0.62736 1.98254 -0.66739 1.31516 0.17605 -0.30206 -0.12600 1.46257 3.71755