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:-1.993,.5179,.0758;-2.1938,.7798,1.1179;-1.9998,-1.0219,-.1247;-2.6815,-1.5819,.5161;-.5435,-1.0864,.2888;.5738,-1.0598,-.5277;1.9009,-.6283,.0206;2.0184,-.9947,1.0462;2.721,-1.0266,-.5821;1.9362,.9387,.0182;2.1395,1.2944,-.998;2.7512,1.2923,.655;.569,1.4699,.489;-.4928,.7087,-.2606;.4727,-1.2714,-1.5912;-2.1551,-1.3064,-1.169;.4368,1.3737,1.5721;-.3708,.8024,-1.3431;-2.6505,1.0936,-.5808;.4708,2.5358,.2412;-.367,-1.0318,1.3636; 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_123 HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 326 ENuc 387.5197214877 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 7.453e-05 Time for diagonalization 0.015 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.027 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:-1.993,.5179,.0758;-2.1938,.7798,1.1179;-1.9998,-1.0219,-.1247;-2.6815,-1.5819,.5161;-.5435,-1.0864,.2888;.5738,-1.0598,-.5277;1.9009,-.6283,.0206;2.0184,-.9947,1.0462;2.721,-1.0266,-.5821;1.9362,.9387,.0182;2.1395,1.2944,-.998;2.7512,1.2923,.655;.569,1.4699,.489;-.4928,.7087,-.2606;.4727,-1.2714,-1.5912;-2.1551,-1.3064,-1.169;.4368,1.3737,1.5721;-.3708,.8024,-1.3431;-2.6505,1.0936,-.5808;.4708,2.5358,.2412;-.367,-1.0318,1.3636; 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:-1.993,.5179,.0758;-2.1938,.7798,1.1179;-1.9998,-1.0219,-.1247;-2.6815,-1.5819,.5161;-.5435,-1.0864,.2888;.5738,-1.0598,-.5277;1.9009,-.6283,.0206;2.0184,-.9947,1.0462;2.721,-1.0266,-.5821;1.9362,.9387,.0182;2.1395,1.2944,-.998;2.7512,1.2923,.655;.569,1.4699,.489;-.4928,.7087,-.2606;.4727,-1.2714,-1.5912;-2.1551,-1.3064,-1.169;.4368,1.3737,1.5721;-.3708,.8024,-1.3431;-2.6505,1.0936,-.5808;.4708,2.5358,.2412;-.367,-1.0318,1.3636; -312.09121376 387.51972149 -699.61093524 -1175.84861582 476.23768057 -622.28346730 310.19225354 2.00612188 30.000001690902 30.000001690902 60.000003381803 -34.200430587717 -1.979339329837 -36.179769917555 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 -285.1266 -284.8673 -284.7461 -283.4041 -283.2631 -283.0982 -283.0571 -282.9116 -29.9771 -27.3670 -26.4141 -24.4705 -23.5557 -21.3998 -21.2133 -20.7612 -18.5485 -18.4585 -18.0780 -16.9386 -16.7130 -16.3388 -16.0711 -15.4464 -15.0449 -14.4896 -14.4542 -14.1242 -13.8575 -13.2431 -5.8890 -4.9096 -3.0035 -2.7878 -2.4590 -1.8727 -1.4144 -1.2835 -1.2002 -1.1126 -0.9756 -0.7685 -0.4065 -0.1090 0.2346 0.3256 0.4116 0.8702 1.0394 1.3982 1.5155 1.6570 1.9615 2.1216 2.3626 2.4626 2.8614 3.3163 3.6574 3.8828 4.1147 4.4621 4.6863 5.6247 5.6905 6.2293 6.4520 6.8824 6.9657 7.2597 7.3303 7.4378 7.5388 7.7461 7.7682 7.9043 8.0439 8.3962 8.4516 8.6345 8.7769 8.8223 9.0351 9.1324 9.4207 9.6425 9.8324 10.1522 11.0061 11.4361 12.1466 12.8101 13.3557 13.6032 14.3472 15.1342 15.7835 16.2555 16.6910 17.3539 18.0822 18.4691 19.0867 19.2406 19.5618 19.9556 20.3105 20.4951 20.6096 21.3351 22.1415 22.6331 22.7238 22.9224 23.2405 23.5754 24.0372 24.8020 24.9231 25.5511 25.6661 26.3292 26.6925 27.1279 27.3670 27.5573 28.2447 28.6045 29.2834 29.6320 30.3113 30.8674 31.1561 31.7232 32.0499 32.6925 33.4947 34.2597 35.8709 36.4552 36.9645 37.7969 38.5062 38.5624 38.8133 39.3286 39.5859 39.7774 40.1098 40.3183 40.7994 41.1388 41.5196 42.0574 42.4654 42.6309 43.2490 44.1076 44.3433 44.5365 45.7805 46.2199 46.4553 47.2907 47.6544 47.9722 48.7878 49.3656 49.7341 50.2757 50.8788 51.4321 52.3643 52.6814 53.6677 54.1614 55.0174 55.9671 56.7462 56.9888 57.3760 58.1917 58.4296 59.0604 59.4566 59.9603 60.6701 60.8666 61.5374 62.5505 63.1941 63.4169 63.6639 63.9678 64.1305 64.3424 64.6849 65.2370 65.7686 66.2269 66.3583 66.4978 66.7899 67.0771 67.3511 67.7277 67.8711 68.2480 68.8544 68.9708 69.3338 69.8123 70.2590 70.8181 71.1317 72.0922 72.5048 72.7789 73.1573 73.7756 74.4942 75.0649 75.8766 76.0111 77.1524 77.4992 77.7618 78.5397 78.6700 79.1323 79.8189 80.0250 80.4869 80.9390 81.3719 81.8879 81.9255 82.2974 83.0054 83.1595 83.6372 84.1145 84.1201 84.7714 85.3882 85.4444 85.9830 86.5652 87.1690 87.6200 87.7191 88.2218 88.8806 88.9020 89.2897 90.4761 90.7353 91.2367 91.4066 91.8509 92.4006 92.9565 93.5209 93.9337 94.7706 95.1905 95.7445 95.9189 96.8894 97.6251 98.1574 98.5417 99.0006 99.7031 100.2845 100.8952 101.5616 102.3732 102.9175 103.3531 104.2042 104.5565 104.8351 105.8980 106.1860 106.9127 107.7903 108.5317 109.0977 109.8964 110.5323 110.9042 111.3137 111.9696 113.1460 113.5708 114.7142 115.5807 116.3506 116.9899 117.7580 119.1105 119.7183 120.5369 121.4688 121.7137 122.6172 123.0276 124.5810 127.2997 128.6189 128.7801 129.6896 130.6255 131.5918 133.2367 134.5822 135.8950 606.3785 606.7215 608.0654 609.1317 610.0627 611.3610 616.3824 617.1214 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 -0.188490 0.163037 -0.188971 0.176400 -0.033078 -0.046943 -0.225827 0.163348 0.176769 -0.240549 0.155886 0.173030 -0.198499 -0.091643 0.205066 0.157652 0.145853 0.169809 0.174114 0.177339 0.175698 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 -0.187256 0.158696 -0.185138 0.155192 -0.059376 -0.016477 -0.207713 0.162529 0.163981 -0.215317 0.152833 0.156623 -0.228923 -0.025559 0.170967 0.157691 0.155545 0.181366 0.154515 0.174791 0.181028 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 6.1885 0.8370 6.1890 0.8236 6.0331 6.0469 6.2258 0.8367 0.8232 6.2405 0.8441 0.8270 6.1985 6.0916 0.7949 0.8423 0.8541 0.8302 0.8259 0.8227 0.8243 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 -0.1885 0.1630 -0.1890 0.1764 -0.0331 -0.0469 -0.2258 0.1633 0.1768 -0.2405 0.1559 0.1730 -0.1985 -0.0916 0.2051 0.1577 0.1459 0.1698 0.1741 0.1773 0.1757 3.9321 0.9752 3.9397 0.9708 3.9133 3.8466 3.9640 0.9656 0.9679 3.9590 0.9697 0.9671 3.9679 3.9164 0.9428 0.9738 0.9738 0.9626 0.9691 0.9660 0.9608 3.9321 0.9752 3.9397 0.9708 3.9133 3.8466 3.9640 0.9656 0.9679 3.9590 0.9697 0.9671 3.9679 3.9164 0.9428 0.9738 0.9738 0.9626 0.9691 0.9660 0.9608 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.9501 0.9744 0.9488 0.9431 0.9477 0.9825 0.9446 1.3313 0.5023 0.9300 1.0213 0.3975 0.9268 0.9448 0.9430 0.9602 0.9569 0.9477 0.9949 1.0517 0.9325 0.9235 0.9111 0 1 0 2 0 13 0 18 2 3 2 4 2 15 4 5 4 13 4 20 5 6 5 13 5 14 6 7 6 8 6 9 9 10 9 11 9 12 12 13 12 16 12 19 13 17 -312.091213756612 0.55460 -0.69764 -0.14305 1.83397 -1.92137 -0.08740 0.23233 -0.39830 -0.16597 0.23589 0.59959