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:-1.9965,.6262,.0793;-2.1745,.7828,1.1497;-1.7966,-.9516,-.1716;-2.6406,-1.4513,.3129;-.4242,-1.3355,.3651;.6619,-1.2547,-.4226;1.9622,-.7046,.0709;2.1439,-.9407,1.1244;2.8283,-1.0341,-.5131;1.8121,.8399,-.1122;1.8488,1.098,-1.1765;2.634,1.3698,.3771;.4617,1.3864,.5055;-.7165,1.2196,-.3283;.5211,-1.2314,-1.5064;-1.8555,-1.1441,-1.2473;.3021,1.0167,1.5206;-.6278,1.5675,-1.3625;-2.8413,.9886,-.5132;.6086,2.4871,.5539;-.3137,-1.395,1.4485; 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_67 HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 326 ENuc 379.6882023379 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 7.649e-05 Time for diagonalization 0.016 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:-1.9965,.6262,.0793;-2.1745,.7828,1.1497;-1.7966,-.9516,-.1716;-2.6406,-1.4513,.3129;-.4242,-1.3355,.3651;.6619,-1.2547,-.4226;1.9622,-.7046,.0709;2.1439,-.9407,1.1244;2.8283,-1.0341,-.5131;1.8121,.8399,-.1122;1.8488,1.098,-1.1765;2.634,1.3698,.3771;.4617,1.3864,.5055;-.7165,1.2196,-.3283;.5211,-1.2314,-1.5064;-1.8555,-1.1441,-1.2473;.3021,1.0167,1.5206;-.6278,1.5675,-1.3625;-2.8413,.9886,-.5132;.6086,2.4871,.5539;-.3137,-1.395,1.4485; 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:-1.9965,.6262,.0793;-2.1745,.7828,1.1497;-1.7966,-.9516,-.1716;-2.6406,-1.4513,.3129;-.4242,-1.3355,.3651;.6619,-1.2547,-.4226;1.9622,-.7046,.0709;2.1439,-.9407,1.1244;2.8283,-1.0341,-.5131;1.8121,.8399,-.1122;1.8488,1.098,-1.1765;2.634,1.3698,.3771;.4617,1.3864,.5055;-.7165,1.2196,-.3283;.5211,-1.2314,-1.5064;-1.8555,-1.1441,-1.2473;.3021,1.0167,1.5206;-.6278,1.5675,-1.3625;-2.8413,.9886,-.5132;.6086,2.4871,.5539;-.3137,-1.395,1.4485; -312.05096976 379.68820234 -691.73917210 -1160.43670786 468.69753575 -622.20625658 310.15528681 2.00611204 29.999977838094 29.999977838094 59.999955676189 -34.168746996981 -1.961766788286 -36.130513785267 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 -286.4927 -283.8815 -283.7804 -283.5285 -283.3373 -282.9845 -282.8030 -282.6539 -29.0688 -27.0305 -26.8712 -24.2611 -23.7615 -21.4175 -21.1315 -20.1089 -18.8545 -18.3752 -17.8277 -16.8481 -16.4704 -16.3921 -16.2083 -15.4570 -15.1199 -14.8141 -14.5691 -14.0772 -13.7982 -11.4503 -8.4598 -4.4918 -3.0245 -2.6831 -2.4999 -1.8855 -1.6706 -1.3892 -1.2940 -1.0671 -0.9011 -0.8578 -0.5444 -0.2568 0.2184 0.3342 0.4655 1.0348 1.3895 1.4706 1.6518 1.8251 2.1349 2.2292 2.4474 2.7585 3.0716 3.4405 3.6859 3.8126 4.3703 4.5602 5.0272 5.2465 5.6620 5.8941 6.3112 6.6517 6.8887 6.9151 7.1392 7.4819 7.5622 7.7440 7.8172 7.8844 8.2093 8.2439 8.3659 8.4987 8.6192 8.9203 9.0004 9.3719 9.6286 9.7992 10.0556 10.3525 10.5850 11.4195 12.4679 12.9271 13.0848 13.5323 14.1567 14.7668 14.8947 15.9882 16.7282 16.8288 17.4773 17.9356 18.3543 18.4874 18.9608 19.4428 20.1893 20.6652 20.8364 21.0302 22.3776 22.4502 22.8269 23.0967 23.5168 23.7342 24.0368 24.2699 24.7540 24.8516 25.8217 26.0032 26.7369 27.1022 27.9389 28.2055 28.4039 28.9400 29.4300 29.5266 29.7859 30.6480 31.1646 32.3062 32.4971 33.0319 33.6865 34.4152 35.6416 36.1992 37.0089 37.6079 37.7347 37.8807 38.6341 38.7865 39.0652 39.4090 39.7823 40.1002 40.7537 41.0801 41.4751 42.0718 42.5257 42.7481 42.8989 43.4209 43.4867 44.0243 44.4446 45.3287 45.8570 46.2660 46.4282 47.8206 48.0916 48.6364 49.2906 49.9288 50.4949 50.8093 51.3580 52.0480 53.2400 53.5388 54.0205 55.2842 55.6931 56.1210 56.7261 57.3461 57.5065 58.2522 58.5892 59.4762 60.1781 60.4440 61.0827 61.2314 61.7819 62.0561 62.8808 62.9763 63.3544 63.9772 64.4339 64.7620 64.8790 65.3267 65.3458 65.8256 66.1976 66.5468 66.9588 67.3416 67.4136 67.5759 68.5092 68.6420 68.9104 69.1485 69.7394 70.2646 70.7478 71.3657 71.5335 72.4356 72.5537 73.0227 73.9395 74.1329 75.1984 75.3037 75.8217 76.6772 77.2712 77.7635 78.1874 78.4903 78.6641 79.2139 79.4120 80.2036 80.3370 80.8599 81.1264 81.8969 82.4309 82.7215 82.8140 83.2448 83.8054 84.3825 84.6859 84.8834 85.2525 85.7070 86.2892 86.4819 86.9559 87.6523 87.8427 88.1298 88.4350 88.8437 89.4455 89.7866 89.8643 90.4270 91.1785 91.5488 91.6845 92.1881 93.0426 93.2037 93.7132 94.2338 95.0997 95.8409 96.3206 97.1011 97.9780 98.1763 98.7286 98.8978 100.0725 100.7938 100.9760 101.9780 102.3592 103.0319 103.5560 103.8185 104.8996 105.5623 105.6853 106.7865 107.3780 108.0860 109.6195 110.0091 110.9860 111.5448 111.9499 113.7895 114.4143 116.0884 117.1129 117.6762 118.2703 118.8806 120.1903 120.6331 121.5091 122.3235 123.5384 124.3733 125.6756 126.5762 127.0578 128.0359 128.5120 129.1010 131.3789 131.5738 132.0930 133.7564 604.0123 606.0309 607.2809 608.0208 609.4952 610.1758 611.5633 618.6986 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 -0.198612 0.180726 -0.218534 0.177960 -0.165449 -0.117260 -0.214464 0.159493 0.169417 -0.259338 0.160622 0.175737 -0.142813 0.046062 0.149132 0.172905 0.163974 0.207231 0.183556 0.206744 0.162909 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 -0.194076 0.172816 -0.185535 0.157375 -0.128930 -0.141469 -0.225474 0.156305 0.161770 -0.197632 0.151625 0.157182 -0.213209 0.140567 0.158199 0.158431 0.165401 0.175918 0.166650 0.209177 0.154908 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 6.1986 0.8193 6.2185 0.8220 6.1654 6.1173 6.2145 0.8405 0.8306 6.2593 0.8394 0.8243 6.1428 5.9539 0.8509 0.8271 0.8360 0.7928 0.8164 0.7933 0.8371 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 -0.1986 0.1807 -0.2185 0.1780 -0.1654 -0.1173 -0.2145 0.1595 0.1694 -0.2593 0.1606 0.1757 -0.1428 0.0461 0.1491 0.1729 0.1640 0.2072 0.1836 0.2067 0.1629 3.8990 0.9647 3.8958 0.9662 3.9416 3.9041 3.9324 0.9703 0.9704 3.9585 0.9667 0.9621 3.8886 3.6959 0.9661 0.9684 0.9789 0.9429 0.9669 0.9534 0.9641 3.8990 0.9647 3.8958 0.9662 3.9416 3.9041 3.9324 0.9703 0.9704 3.9585 0.9667 0.9621 3.8886 3.6959 0.9661 0.9684 0.9789 0.9429 0.9669 0.9534 0.9641 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9282 0.8952 1.0853 0.9357 0.9404 0.9427 0.9530 1.8119 0.1235 0.9559 0.9750 0.9483 0.9506 0.9406 0.9742 0.9593 0.9389 0.9036 1.1570 0.9326 0.8498 0.9152 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 -312.050969764938 0.40603 -0.93626 -0.53022 1.97897 -0.74721 1.23176 0.15738 -0.28089 -0.12351 1.34671 3.42306