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:-1.9963,.5338,.1199;-2.1731,.7245,1.182;-1.9429,-.9932,-.172;-2.6746,-1.5822,.3839;-.51,-1.1602,.2877;.6141,-1.1371,-.499;1.909,-.6569,.067;2.0142,-.9518,1.1165;2.7677,-1.0436,-.4888;1.8857,.9068,-.0423;1.9995,1.1945,-1.0942;2.7355,1.3313,.4989;.552,1.4814,.494;-.5615,.8621,-.2713;.5326,-1.3048,-1.5725;-2.0512,-1.1982,-1.2413;.4321,1.3439,1.5734;-.4303,.9252,-1.3545;-2.7295,1.0886,-.475;.5398,2.5666,.2975;-.3617,-1.1105,1.3678; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 0.804000 XMuePBE 0.219520 Correlation P86 LDAOpt VWN-5 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.700000 ScalDFX 0.300000 ScalDFC 0.430000 ScalLDAC 0.430000 Perturbative correction 1.000000 Density functional embedding theory OFF NL short-range parameter 14.200000 RI-approximation to the Coulomb term is turned on functions 535 RIJ-COSX (HFX calculated with COS-X)) on IntName input_point_104 HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 326 ENuc 384.8176688405 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH off 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 7.501e-05 Time for diagonalization 0.018 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.025 sec Total time needed 0.048 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:-1.9963,.5338,.1199;-2.1731,.7245,1.182;-1.9429,-.9932,-.172;-2.6746,-1.5822,.3839;-.51,-1.1602,.2877;.6141,-1.1371,-.499;1.909,-.6569,.067;2.0142,-.9518,1.1165;2.7677,-1.0436,-.4888;1.8857,.9068,-.0423;1.9995,1.1945,-1.0942;2.7355,1.3313,.4989;.552,1.4814,.494;-.5615,.8621,-.2713;.5326,-1.3048,-1.5725;-2.0512,-1.1982,-1.2413;.4321,1.3439,1.5734;-.4303,.9252,-1.3545;-2.7295,1.0886,-.475;.5398,2.5666,.2975;-.3617,-1.1105,1.3678; 1 1 DSD-PBEP86 def2-TZVP D3BJ RIJCOSX verytightscf def2-TZVP/C def2/J soscf noTRAH maxcore 4000 %pal nprocs 128 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:-1.9963,.5338,.1199;-2.1731,.7245,1.182;-1.9429,-.9932,-.172;-2.6746,-1.5822,.3839;-.51,-1.1602,.2877;.6141,-1.1371,-.499;1.909,-.6569,.067;2.0142,-.9518,1.1165;2.7677,-1.0436,-.4888;1.8857,.9068,-.0423;1.9995,1.1945,-1.0942;2.7355,1.3313,.4989;.552,1.4814,.494;-.5615,.8621,-.2713;.5326,-1.3048,-1.5725;-2.0512,-1.1982,-1.2413;.4321,1.3439,1.5734;-.4303,.9252,-1.3545;-2.7295,1.0886,-.475;.5398,2.5666,.2975;-.3617,-1.1105,1.3678; -311.15137189 384.81766884 -695.96904073 -1169.92423100 473.95519027 -621.17679266 310.02542078 2.00363180 30.000036432653 30.000036432653 60.000072865306 -13.673766992968 -0.925983934449 -14.599750927417 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 -302.2584 -300.7887 -300.7143 -299.8787 -299.7083 -299.6854 -299.3938 -299.3416 -33.8173 -31.3586 -30.7666 -28.0115 -27.2962 -24.4407 -24.3561 -23.8871 -21.0288 -21.0044 -20.4959 -19.4220 -19.0500 -18.7419 -18.4719 -17.5126 -17.2682 -16.8199 -16.5405 -16.3785 -16.0067 -14.0627 -4.3265 -2.7256 -1.4299 -1.1717 -0.8483 -0.2401 0.3425 0.3748 0.4843 0.5030 0.8060 1.0473 1.2361 1.6287 1.9949 2.2047 2.2792 2.7319 3.1379 3.2938 3.4512 3.6733 3.9002 4.0764 4.1662 4.4606 5.0351 5.4421 5.6705 6.1148 6.3136 6.7698 7.0010 7.8331 8.2309 8.4469 8.7998 8.9643 9.1711 9.4782 9.6131 9.9249 10.0303 10.1255 10.1668 10.2666 10.5962 10.6305 10.7551 10.9008 11.1599 11.3460 11.4547 11.8869 12.0170 12.0867 12.4274 13.1508 13.4898 14.2079 14.8783 15.7335 15.9961 16.4331 17.2743 18.2894 18.7410 18.8455 19.3550 20.0611 20.3442 21.2435 21.8832 22.3398 22.4302 22.7760 22.9333 23.6617 24.2160 24.5736 25.0617 25.4714 26.0271 26.2216 26.5048 26.6976 27.4986 28.2278 28.3107 29.1051 29.3059 29.7545 30.1619 30.4161 31.0916 31.1804 31.7295 32.2710 32.6014 32.9564 33.8630 34.0348 35.0931 35.3546 36.1187 36.3711 36.6972 37.5752 39.7175 40.1633 40.9467 41.6564 42.3039 42.6152 43.0020 43.2945 43.5115 43.7327 43.9833 44.4213 44.6389 45.1638 46.0626 46.3460 46.6279 46.7966 47.1908 48.2752 48.4764 48.8339 49.7560 50.4741 50.9947 51.1960 51.9382 52.1959 53.2741 53.8697 54.6885 54.9178 55.3679 56.3607 56.5880 57.4333 58.3647 58.9671 59.5311 60.1877 60.8272 61.9870 62.1844 62.9015 63.4780 63.8560 64.0554 64.8655 65.0932 65.5625 65.7351 66.9014 67.0608 67.3670 67.7279 68.1142 68.6240 69.1306 69.2137 69.4783 70.2376 70.8153 70.9586 71.4362 71.4726 71.6518 72.2806 72.4701 72.7194 73.0805 73.3786 73.7456 74.0706 74.6696 75.1213 75.3288 75.3405 76.2109 77.0169 77.4887 77.7966 78.5507 78.8330 79.8761 80.3589 81.1007 81.7445 82.1514 82.6302 83.2393 83.6707 84.1908 84.7564 84.9661 85.0692 85.3953 85.9919 86.4310 86.6444 86.9954 87.5121 88.1199 88.3423 88.8189 89.1146 89.3553 90.0751 90.4404 90.5261 91.0218 92.1709 92.5301 92.8471 93.1675 93.5007 93.7900 94.3946 94.8469 95.3969 95.4967 95.6115 96.6036 97.3396 97.4684 98.1704 98.4298 99.1445 99.7944 100.1218 100.8356 101.0735 101.9680 102.6790 103.4561 104.0000 104.1490 105.2795 106.0723 106.2831 106.7949 107.9948 108.3159 108.9279 109.3028 109.9704 110.4451 110.7523 111.1761 112.4325 112.8942 113.8055 114.4896 115.5179 116.4501 116.7814 117.4388 118.5130 119.6010 120.1696 120.8757 122.1328 122.8253 123.2968 124.6926 126.1322 126.7378 127.2185 127.6785 128.5832 129.1823 130.0594 132.1000 134.2551 134.5414 135.2996 136.8751 137.1879 139.3343 140.2653 140.9367 622.5015 623.9269 624.4699 625.0631 626.2949 627.6616 631.8156 633.9661 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 -0.202895 0.164715 -0.199805 0.177772 -0.087139 -0.079818 -0.223093 0.157666 0.174709 -0.235023 0.150947 0.173546 -0.203609 -0.005301 0.198068 0.159926 0.153075 0.187805 0.176605 0.185026 0.176824 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 -0.193982 0.153526 -0.188595 0.149621 -0.062514 -0.039552 -0.208284 0.153709 0.156399 -0.206050 0.146153 0.150490 -0.223515 0.074739 0.163088 0.152185 0.152600 0.171362 0.153156 0.177034 0.168432 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 6.2029 0.8353 6.1998 0.8222 6.0871 6.0798 6.2231 0.8423 0.8253 6.2350 0.8491 0.8265 6.2036 6.0053 0.8019 0.8401 0.8469 0.8122 0.8234 0.8150 0.8232 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 -0.2029 0.1647 -0.1998 0.1778 -0.0871 -0.0798 -0.2231 0.1577 0.1747 -0.2350 0.1509 0.1735 -0.2036 -0.0053 0.1981 0.1599 0.1531 0.1878 0.1766 0.1850 0.1768 3.8655 0.9732 3.8640 0.9719 3.8487 3.8220 3.9038 0.9694 0.9689 3.8684 0.9717 0.9661 3.9167 3.6808 0.9498 0.9742 0.9724 0.9524 0.9706 0.9642 0.9611 3.8655 0.9732 3.8640 0.9719 3.8487 3.8220 3.9038 0.9694 0.9689 3.8684 0.9717 0.9661 3.9167 3.6808 0.9498 0.9742 0.9724 0.9524 0.9706 0.9642 0.9611 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.9704 0.9379 0.9447 0.9631 0.9710 0.9337 0.9715 1.5001 0.3833 0.9588 0.9856 0.3123 0.9490 0.9704 0.9668 0.9302 0.9791 0.9661 0.9523 1.0378 0.9554 0.9295 0.9341 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 -311.825287847 -0.011740011 -311.837027857514 0.56309 -0.80755 -0.24446 1.85665 -1.61311 0.24353 0.18135 -0.36010 -0.17875 0.38862 0.98778