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:-2.0033,.7199,.0815;-2.2084,.8756,1.1444;-1.7655,-.9274,-.1434;-2.6195,-1.3709,.3732;-.4302,-1.3542,.4098;.6982,-1.2844,-.3637;2.0094,-.6869,.0715;2.2231,-.8799,1.1281;2.8593,-1.0205,-.5276;1.8026,.8995,-.1435;1.8619,1.1329,-1.2117;2.6174,1.4255,.3578;.4258,1.2756,.4344;-.7392,1.3189,-.3685;.5307,-1.207,-1.4426;-1.8524,-1.1282,-1.2139;.0639,.1721,.6839;-.5959,1.3262,-1.4534;-2.8679,.9944,-.524;.3614,1.6599,1.4595;-.3475,-1.5161,1.4867; 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_24 HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 326 ENuc 381.5287403882 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 7.272e-05 Time for diagonalization 0.013 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:-2.0033,.7199,.0815;-2.2084,.8756,1.1444;-1.7655,-.9274,-.1434;-2.6195,-1.3709,.3732;-.4302,-1.3542,.4098;.6982,-1.2844,-.3637;2.0094,-.6869,.0715;2.2231,-.8799,1.1281;2.8593,-1.0205,-.5276;1.8026,.8995,-.1435;1.8619,1.1329,-1.2117;2.6174,1.4255,.3578;.4258,1.2756,.4344;-.7392,1.3189,-.3685;.5307,-1.207,-1.4426;-1.8524,-1.1282,-1.2139;.0639,.1721,.6839;-.5959,1.3262,-1.4534;-2.8679,.9944,-.524;.3614,1.6599,1.4595;-.3475,-1.5161,1.4867; 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:-2.0033,.7199,.0815;-2.2084,.8756,1.1444;-1.7655,-.9274,-.1434;-2.6195,-1.3709,.3732;-.4302,-1.3542,.4098;.6982,-1.2844,-.3637;2.0094,-.6869,.0715;2.2231,-.8799,1.1281;2.8593,-1.0205,-.5276;1.8026,.8995,-.1435;1.8619,1.1329,-1.2117;2.6174,1.4255,.3578;.4258,1.2756,.4344;-.7392,1.3189,-.3685;.5307,-1.207,-1.4426;-1.8524,-1.1282,-1.2139;.0639,.1721,.6839;-.5959,1.3262,-1.4534;-2.8679,.9944,-.524;.3614,1.6599,1.4595;-.3475,-1.5161,1.4867; -311.08844349 381.52874039 -692.61718388 -1163.21590226 470.59871837 -621.04668797 309.95824447 2.00364629 29.999912976378 29.999912976378 59.999825952756 -14.116778238834 -0.947157280610 -15.063935519445 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 -301.9909 -299.8704 -299.8360 -299.8040 -299.7801 -299.3153 -299.3094 -299.0914 -33.7320 -31.2890 -30.7647 -28.0238 -27.3406 -24.5820 -24.5288 -23.3885 -21.1093 -20.8417 -20.8187 -19.5188 -18.9103 -18.8484 -17.7618 -17.6007 -17.3763 -16.9914 -16.7752 -16.3807 -15.5167 -12.9488 -5.7086 -2.5885 -1.4486 -1.1845 -0.8838 -0.2647 -0.1108 0.2524 0.3463 0.3958 0.8974 0.9658 1.1959 1.4245 1.5828 2.2696 2.5860 2.7716 3.2133 3.2842 3.5421 3.7219 3.8041 4.0461 4.3002 4.5286 4.9883 5.3620 5.5885 5.8411 6.2665 6.5487 7.1755 7.2743 7.3975 8.0219 8.2493 8.8634 9.0221 9.2956 9.4252 9.5821 9.7932 9.9224 10.0885 10.1578 10.3226 10.3755 10.4252 10.8734 11.0822 11.2998 11.3315 11.7674 12.2716 12.6029 12.9958 13.1018 13.5048 13.7949 15.0034 15.4757 16.0000 16.1886 17.4964 17.5457 18.4786 18.5923 18.8506 19.1701 19.7711 20.5921 21.5108 21.7809 22.5823 22.6509 22.9690 23.7175 23.8932 24.3669 24.6633 25.5273 25.8751 26.0789 26.2112 27.0050 27.1011 27.6969 28.1391 28.2537 28.6650 29.3968 29.7110 29.9419 30.9138 31.2701 32.2734 32.5993 32.7104 33.2381 33.5588 34.6018 35.0583 35.4530 35.6965 36.5476 37.4644 38.2699 39.6436 40.2634 40.9813 41.2992 41.3701 41.4592 42.2675 42.4838 43.2983 43.6032 43.8613 44.5704 44.6940 45.2728 45.5027 46.0392 46.5919 47.0637 47.5513 47.5963 48.1628 48.4944 49.2423 49.5174 49.9966 50.3191 50.9473 51.8901 52.1219 53.0442 54.1797 54.2449 54.6837 55.2278 56.0723 56.7888 57.6119 58.2655 58.7553 59.4651 60.1642 60.3554 62.0158 62.1202 62.6606 63.3400 63.5195 63.9117 64.6067 64.7360 65.4590 65.7078 65.9121 66.8870 66.9483 67.3905 68.4341 68.6007 68.9147 69.6409 69.8870 70.2730 70.3846 70.5857 71.1644 71.4973 71.7392 72.0509 72.4048 72.5182 73.0822 73.2756 73.8682 73.9492 74.6280 74.9623 75.3881 76.2967 76.7146 76.9783 77.2139 77.5720 78.3508 79.8198 80.2559 80.5165 81.2682 81.4776 82.2370 82.5323 83.1902 83.2505 83.9465 84.1230 84.8683 85.2366 86.0853 86.1494 86.5650 86.8235 87.5997 87.6998 87.9430 88.7859 88.9810 89.4629 89.7053 90.0391 90.1154 90.4347 91.1296 91.6891 92.0214 92.4389 92.9384 93.3922 93.5637 94.1318 94.5083 94.7520 94.9677 95.5365 95.8392 96.4218 96.9026 97.7418 98.2665 98.9597 99.7560 99.8050 100.1650 101.9093 102.1616 102.8802 103.3376 103.4299 104.3867 105.1443 105.6636 105.9336 106.6737 107.6435 108.0085 108.4345 109.0013 109.6686 110.2324 111.1583 111.8085 112.4954 113.2153 113.7757 114.3201 114.9612 115.8898 116.5518 118.5972 118.9950 120.9924 121.1977 121.8052 122.9161 124.4339 124.8031 125.8357 126.4011 126.8644 127.4160 127.8295 129.0175 131.7122 132.0726 132.4860 133.2343 134.8443 134.9696 136.3338 137.1858 138.4209 139.4564 621.5729 622.8651 623.4723 625.0903 625.3897 626.5542 629.9918 633.3028 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 -0.215768 0.175544 -0.286829 0.188668 -0.082082 -0.105357 -0.197574 0.159451 0.172152 -0.321004 0.168241 0.178080 -0.012311 0.018084 0.147651 0.177428 0.045618 0.187228 0.189078 0.222831 0.190870 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 -0.182519 0.156916 -0.170584 0.157338 -0.197573 -0.084117 -0.205332 0.149736 0.150202 -0.196124 0.145995 0.151805 -0.200109 0.074820 0.155554 0.150573 0.278145 0.169705 0.157803 0.180038 0.157731 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 6.2158 0.8245 6.2868 0.8113 6.0821 6.1054 6.1976 0.8405 0.8278 6.3210 0.8318 0.8219 6.0123 5.9819 0.8523 0.8226 0.9544 0.8128 0.8109 0.7772 0.8091 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 -0.2158 0.1755 -0.2868 0.1887 -0.0821 -0.1054 -0.1976 0.1595 0.1722 -0.3210 0.1682 0.1781 -0.0123 0.0181 0.1477 0.1774 0.0456 0.1872 0.1891 0.2228 0.1909 3.8300 0.9699 3.9679 0.9612 3.6477 3.9345 3.8364 0.9725 0.9700 3.9768 0.9638 0.9700 3.5293 3.7931 0.9667 0.9636 1.1237 0.9530 0.9642 0.9510 0.9608 3.8300 0.9699 3.9679 0.9612 3.6477 3.9345 3.8364 0.9725 0.9700 3.9768 0.9638 0.9700 3.5293 3.7931 0.9667 0.9636 1.1237 0.9530 0.9642 0.9510 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 0.9589 0.8239 1.0798 0.9616 0.9580 0.9946 0.1095 0.9726 1.6817 -0.1366 0.1577 0.9293 0.9812 0.1012 0.9791 0.1300 0.9652 0.9733 0.9102 0.9765 0.9705 0.9466 1.2807 0.5964 0.8940 0.1518 0.9508 0 1 0 2 0 13 0 18 2 3 2 4 2 13 2 15 4 5 4 12 4 16 4 20 5 6 5 13 5 14 5 16 6 7 6 8 6 9 9 10 9 11 9 12 12 13 12 16 12 19 13 16 13 17 -311.753470662 -0.014450637 -311.767921299306 0.02443 -0.47729 -0.45286 0.43529 0.22413 0.65942 0.24434 -0.33216 -0.08781 0.80476 2.04553