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:-2.0004,.6653,.0753;-2.1771,.7906,1.149;-1.7711,-.9571,-.172;-2.6334,-1.415,.321;-.4145,-1.3563,.3732;.6686,-1.263,-.4107;1.9745,-.7075,.0686;2.1646,-.9366,1.1223;2.8389,-1.0359,-.518;1.8034,.8334,-.1187;1.8379,1.0934,-1.1826;2.6169,1.3744,.3721;.4473,1.3602,.5015;-.7385,1.2505,-.3333;.517,-1.2065,-1.4926;-1.8402,-1.1417,-1.2474;.2771,.9582,1.5022;-.6464,1.6097,-1.3633;-2.8569,.9894,-.5198;.5851,2.4606,.5957;-.3138,-1.425,1.4564; 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 0.690000 ScalDFX 0.310000 ScalDFC 0.440000 ScalLDAC 0.440000 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_62 HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 326 ENuc 379.3153008635 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 7.803e-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 0.010 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:-2.0004,.6653,.0753;-2.1771,.7906,1.149;-1.7711,-.9571,-.172;-2.6334,-1.415,.321;-.4145,-1.3563,.3732;.6686,-1.263,-.4107;1.9745,-.7075,.0686;2.1646,-.9366,1.1223;2.8389,-1.0359,-.518;1.8034,.8334,-.1187;1.8379,1.0934,-1.1826;2.6169,1.3744,.3721;.4473,1.3602,.5015;-.7385,1.2505,-.3333;.517,-1.2065,-1.4926;-1.8402,-1.1417,-1.2474;.2771,.9582,1.5022;-.6464,1.6097,-1.3633;-2.8569,.9894,-.5198;.5851,2.4606,.5957;-.3138,-1.425,1.4564; 1 1 DSD-PBEP86/2013 def2-TZVP D3BJ RIJCOSX verytightscf def2-TZVP/C def2/J soscf noTRAH 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:-2.0004,.6653,.0753;-2.1771,.7906,1.149;-1.7711,-.9571,-.172;-2.6334,-1.415,.321;-.4145,-1.3563,.3732;.6686,-1.263,-.4107;1.9745,-.7075,.0686;2.1646,-.9366,1.1223;2.8389,-1.0359,-.518;1.8034,.8334,-.1187;1.8379,1.0934,-1.1826;2.6169,1.3744,.3721;.4473,1.3602,.5015;-.7385,1.2505,-.3333;.517,-1.2065,-1.4926;-1.8402,-1.1417,-1.2474;.2771,.9582,1.5022;-.6464,1.6097,-1.3633;-2.8569,.9894,-.5198;.5851,2.4606,.5957;-.3138,-1.425,1.4564; -311.13880900 379.31530086 -690.45410986 -1159.08859225 468.63448239 -621.15158317 310.01277418 2.00363222 29.999983074101 29.999983074101 59.999966148202 -14.122176273532 -0.942853998759 -15.065030272291 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 -303.0479 -299.9662 -299.9279 -299.8253 -299.2938 -298.7713 -298.7043 -298.5619 -33.3928 -31.0656 -30.8178 -27.9303 -27.2802 -24.6525 -24.3224 -22.9691 -21.5316 -20.9696 -20.1753 -19.2843 -18.8711 -18.6351 -18.3581 -17.4831 -17.3557 -16.8553 -16.7093 -16.1171 -15.7424 -12.7050 -6.1456 -2.0969 -1.5683 -1.1796 -0.9399 -0.3674 -0.0433 0.1698 0.2705 0.5252 0.7395 0.8769 1.1829 1.4569 2.1073 2.2115 2.2778 2.8739 3.2087 3.3111 3.4903 3.6294 4.0880 4.2395 4.3564 4.7168 5.1492 5.4093 5.6736 6.0036 6.3938 6.6645 7.2885 7.5985 7.8355 8.0594 8.4875 8.7130 8.9906 9.2671 9.3463 9.6850 9.7906 9.9800 10.0151 10.2308 10.4702 10.5861 10.6905 10.8560 11.0386 11.3334 11.5065 11.9435 12.0306 12.2484 12.7473 12.9987 13.6658 13.8804 15.2776 15.6301 15.9363 16.3207 16.6730 17.5290 17.7573 19.0154 19.4901 19.6333 20.2044 20.5774 21.0573 21.5054 21.9410 22.5373 23.1732 23.8517 23.9618 24.3648 25.5062 25.5565 26.0581 26.3604 26.7631 26.9145 27.4463 27.6980 27.9636 28.1715 29.0652 29.6451 30.1027 30.5001 31.3150 31.7487 32.0161 32.4520 32.8883 33.1271 33.4376 33.8875 34.7652 35.6774 35.9390 36.6647 37.3700 38.2214 39.7022 40.0160 40.8431 41.6769 41.7582 41.8692 42.6733 42.8588 43.1405 43.6031 43.8815 44.3186 44.8134 45.1955 45.7585 46.1990 46.7237 47.0225 47.1327 47.7472 48.0232 48.0774 48.6011 49.4821 50.0391 50.6669 50.7511 52.1131 52.4863 53.1920 53.4642 54.3171 54.7049 55.5711 55.8661 56.3675 57.6395 57.9137 58.3518 60.0459 60.2143 60.4945 61.4849 61.7490 62.2728 62.7130 63.0941 64.1969 64.4907 64.9448 65.5628 65.9346 66.2573 66.7198 67.3668 67.8762 68.0827 68.4893 68.9482 69.5042 69.6307 69.7645 69.9816 70.5643 70.7574 71.2044 71.7066 72.0435 72.1236 72.3510 73.0457 73.3585 73.7001 73.9625 74.4889 75.0948 75.3653 76.2158 76.2835 76.7241 77.3366 77.8260 78.5495 78.9663 79.8482 79.9794 80.7090 81.6966 82.1219 82.4842 82.9426 83.4873 83.6187 83.9295 84.4181 84.9781 85.1749 85.6257 86.3720 86.7592 87.3063 87.6038 88.0378 88.1594 88.6632 89.2161 89.7002 89.7657 90.4382 90.5203 91.1550 91.3142 92.0091 92.7103 92.9044 93.3004 93.6484 94.1416 94.4251 94.6825 95.2237 95.5843 96.4210 96.7830 96.8113 97.5898 98.1241 98.5466 98.9663 99.3180 100.1539 100.9034 101.2749 102.2267 103.0676 103.2463 104.0206 104.1214 105.1486 105.9048 106.1888 107.5318 107.9178 108.3277 108.8924 109.3801 110.2622 110.9510 111.1610 112.1186 112.8984 113.4923 114.9478 115.3452 116.6187 117.0943 117.5434 119.3037 120.2068 122.0135 122.5110 123.3912 123.7306 124.6703 125.7996 126.1436 127.4445 128.1011 129.1270 130.1370 131.4179 132.4363 132.6924 133.3865 133.7106 134.5854 136.7122 137.4633 138.0365 139.6752 619.8415 622.4616 623.7604 624.6170 625.6917 626.4320 628.2212 635.5779 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 -0.234263 0.186831 -0.213956 0.182301 -0.190031 -0.130522 -0.207252 0.153623 0.163744 -0.261364 0.153382 0.172253 -0.153412 0.119322 0.143774 0.176687 0.162186 0.218763 0.187761 0.205172 0.165001 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 -0.179075 0.168588 -0.157989 0.153286 -0.155208 -0.143142 -0.219331 0.149283 0.151100 -0.193870 0.143821 0.150566 -0.203904 0.185164 0.151179 0.151753 0.161185 0.176483 0.160156 0.201069 0.148886 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 6.2343 0.8132 6.2140 0.8177 6.1900 6.1305 6.2073 0.8464 0.8363 6.2614 0.8466 0.8277 6.1534 5.8807 0.8562 0.8233 0.8378 0.7812 0.8122 0.7948 0.8350 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 -0.2343 0.1868 -0.2140 0.1823 -0.1900 -0.1305 -0.2073 0.1536 0.1637 -0.2614 0.1534 0.1723 -0.1534 0.1193 0.1438 0.1767 0.1622 0.2188 0.1878 0.2052 0.1650 3.8617 0.9621 3.8488 0.9641 3.8677 3.8453 3.8798 0.9731 0.9722 3.8963 0.9683 0.9635 3.8274 3.4928 0.9679 0.9649 0.9816 0.9377 0.9666 0.9524 0.9654 3.8617 0.9621 3.8488 0.9641 3.8677 3.8453 3.8798 0.9731 0.9722 3.8963 0.9683 0.9635 3.8274 3.4928 0.9679 0.9649 0.9816 0.9377 0.9666 0.9524 0.9654 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.9460 0.8360 1.0976 0.9582 0.9599 0.9395 0.1106 0.9685 1.8663 0.9768 0.9388 0.9778 0.9715 0.9727 0.9532 0.9773 0.9635 0.8879 1.0944 0.9563 0.8790 0.9229 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 -311.789964578 -0.014127112 -311.804091689182 0.34627 -1.08256 -0.73630 1.98072 -0.54340 1.43732 0.18269 -0.36494 -0.18225 1.62519 4.13089