Orca 5.0.2 RELEASE 1 2 3 4 5 6 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 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 S F O O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 1 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 321.2422031999998 AuxInfo=1/0/N:13,14,16,23,21,20,9,11,22,18,17,10,12,15,19,2,6,8,7,3,4,5,1/E:(1,2)/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,15.3,20.1,22.1/rA:42SFO1OO1NNNCCCC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7s9;s6;s3s6s10;s9;s9;s1s8s11;s11;s1;s8s17;s4s5s7;s17;s18;s2s20;s21s22;s9;s10;s11;s13;s13;s13;s14;s14;s14;s6;s7;s16;s16;s16;s20;s21;s23;s4;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on functions 1338 RIJ-COSX (HFX calculated with COS-X)) on IntName BENTHIAVALICARB_6 HFTyp RHF Charge 1 Mult 1 NEL 178 Dim 990 ENuc 2131.8384696297 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) 1.000e-05 Converg. threshold II (energy diff.) 1.000e-08 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 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolG 1.000e-05 TolX 1.000e-05 TolErr 5.000e-07 Smallest eigenvalue 8.346e-06 Time for diagonalization 0.197 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.120 sec Total time needed 0.331 sec Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on functions 1338 RIJ-COSX (HFX calculated with COS-X)) on IntName BENTHIAVALICARB_6 HFTyp RHF Charge 1 Mult 1 NEL 178 Dim 990 ENuc 2132.0161441385 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 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-05 Converg. threshold II (energy diff.) 1.000e-08 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 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolG 1.000e-05 TolX 1.000e-05 TolErr 5.000e-07 Smallest eigenvalue 8.339e-06 Time for diagonalization 0.180 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.214 sec Total time needed 0.397 sec 1 1 wB97X-D3 TightOpt Freq def2-TZVPP def2/J RIJCOSX TightSCF defgrid3 maxcore 6144 pal nprocs 8 chelpg grid 0.1 rmax 3.0 321.2422031999998 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AuxInfo=1/0/N:13,14,16,23,21,20,9,11,22,18,17,10,12,15,19,2,6,8,7,3,4,5,1/E:(1,2)/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,15.3,20.1,22.1/rA:42SFO1OO1NNNCCCC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7s9;s6;s3s6s10;s9;s9;s1s8s11;s11;s1;s8s17;s4s5s7;s17;s18;s2s20;s21s22;s9;s10;s11;s13;s13;s13;s14;s14;s14;s6;s7;s16;s16;s16;s20;s21;s23;s4;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 321.2422031999998 AuxInfo=1/0/N:13,14,16,23,21,20,9,11,22,18,17,10,12,15,19,2,6,8,7,3,4,5,1/E:(1,2)/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,15.3,20.1,22.1/rA:42SFO1OO1NNNCCCC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7s9;s6;s3s6s10;s9;s9;s1s8s11;s11;s1;s8s17;s4s5s7;s17;s18;s2s20;s21s22;s9;s10;s11;s13;s13;s13;s14;s14;s14;s6;s7;s16;s16;s16;s20;s21;s23;s4;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 321.2422031999998 AuxInfo=1/0/N:13,14,16,23,21,20,9,11,22,18,17,10,12,15,19,2,6,8,7,3,4,5,1/E:(1,2)/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,15.3,20.1,22.1/rA:42SFO1OO1NNNCCCC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7s9;s6;s3s6s10;s9;s9;s1s8s11;s11;s1;s8s17;s4s5s7;s17;s18;s2s20;s21s22;s9;s10;s11;s13;s13;s13;s14;s14;s14;s6;s7;s16;s16;s16;s20;s21;s23;s4;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 321.2422031999998 AuxInfo=1/0/N:13,14,16,23,21,20,9,11,22,18,17,10,12,15,19,2,6,8,7,3,4,5,1/E:(1,2)/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,15.3,20.1,22.1/rA:42SFO1OO1NNNCCCC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7s9;s6;s3s6s10;s9;s9;s1s8s11;s11;s1;s8s17;s4s5s7;s17;s18;s2s20;s21s22;s9;s10;s11;s13;s13;s13;s14;s14;s14;s6;s7;s16;s16;s16;s20;s21;s23;s4;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 321.2422031999998 AuxInfo=1/0/N:13,14,16,23,21,20,9,11,22,18,17,10,12,15,19,2,6,8,7,3,4,5,1/E:(1,2)/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,15.3,20.1,22.1/rA:42SFO1OO1NNNCCCC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7s9;s6;s3s6s10;s9;s9;s1s8s11;s11;s1;s8s17;s4s5s7;s17;s18;s2s20;s21s22;s9;s10;s11;s13;s13;s13;s14;s14;s14;s6;s7;s16;s16;s16;s20;s21;s23;s4;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 321.2422031999998 AuxInfo=1/0/N:13,14,16,23,21,20,9,11,22,18,17,10,12,15,19,2,6,8,7,3,4,5,1/E:(1,2)/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,15.3,20.1,22.1/rA:42SFO1OO1NNNCCCC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7s9;s6;s3s6s10;s9;s9;s1s8s11;s11;s1;s8s17;s4s5s7;s17;s18;s2s20;s21s22;s9;s10;s11;s13;s13;s13;s14;s14;s14;s6;s7;s16;s16;s16;s20;s21;s23;s4;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; -1471.003451038403 -1471.003469946590 -1471.003466405538 -1471.003466641232 -1471.003468389870 -1471.003480837107 -1471.003480683669 -1471.003481501871 -1471.003481579144 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 S F O O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.877648 0.243981 0.139295 0.327355 0.095321 0.341670 0.335744 0.426681 -0.097295 -0.114858 -0.136431 -0.339864 0.023428 0.021627 -0.307999 0.045714 -0.288773 -0.149159 -0.558625 0.000922 0.030573 -0.213793 0.034084 0.030778 0.039977 0.046784 0.012682 0.019934 0.022810 0.008312 0.024058 0.018536 -0.016171 -0.003579 0.023536 0.026796 0.030145 0.038964 0.038682 0.043125 -0.088473 -0.054143 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 S F O O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 15.8053 9.1580 8.4462 8.3224 8.3428 7.2056 7.2271 7.0771 5.9517 5.9669 5.9361 5.7174 6.2446 6.2814 5.8718 6.2267 6.0673 5.8435 5.5887 6.1233 6.1737 5.7390 6.0912 0.9435 0.8834 0.9087 0.9080 0.9152 0.8981 0.9175 0.8964 0.9088 0.8204 0.8309 0.8851 0.8883 0.8844 0.8535 0.8455 0.8462 0.7841 0.7739 16.0000 9.0000 8.0000 8.0000 8.0000 7.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1947 -0.1580 -0.4462 -0.3224 -0.3428 -0.2056 -0.2271 -0.0771 0.0483 0.0331 0.0639 0.2826 -0.2446 -0.2814 0.1282 -0.2267 -0.0673 0.1565 0.4113 -0.1233 -0.1737 0.2610 -0.0912 0.0565 0.1166 0.0913 0.0920 0.0848 0.1019 0.0825 0.1036 0.0912 0.1796 0.1691 0.1149 0.1117 0.1156 0.1465 0.1545 0.1538 0.2159 0.2261 2.7759 1.1494 2.0640 2.0924 2.1671 3.1892 3.1171 3.5216 3.8542 3.8706 4.0154 4.0842 3.9533 3.9523 3.9356 3.9064 3.9381 3.8180 4.3998 3.8869 4.0061 4.0671 3.9342 1.0267 1.0236 1.0080 1.0156 1.0037 1.0076 1.0132 1.0077 1.0064 1.0348 1.0281 1.0128 1.0102 1.0096 1.0038 1.0052 1.0002 1.0333 1.0670 2.7759 1.1494 2.0640 2.0924 2.1671 3.1892 3.1171 3.5216 3.8542 3.8706 4.0154 4.0842 3.9533 3.9523 3.9356 3.9064 3.9381 3.8180 4.3998 3.8869 4.0061 4.0671 3.9342 1.0267 1.0236 1.0080 1.0156 1.0037 1.0076 1.0132 1.0077 1.0064 1.0348 1.0281 1.0128 1.0102 1.0096 1.0038 1.0052 1.0002 1.0333 1.0670 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 1.3949 1.1647 1.0603 0.1092 1.7403 0.1751 1.0689 0.9681 2.0768 0.8986 1.2804 0.9510 0.8575 1.1881 0.9733 1.4731 1.1129 0.8378 0.9799 0.9727 0.9354 0.9678 0.9160 1.0190 0.9482 0.9675 0.9975 0.9911 0.9778 0.9976 0.9875 0.9917 0.9869 0.9615 0.9825 0.9870 1.3307 1.2734 1.2969 1.5059 0.9518 1.5132 0.9335 1.3473 0.9650 0 14 0 16 1 21 2 10 2 11 2 41 3 18 3 40 4 18 5 10 5 11 5 32 6 9 6 18 6 33 7 14 7 17 7 41 8 9 8 12 8 13 8 23 9 11 9 24 10 14 10 15 10 25 12 26 12 27 12 28 13 29 13 30 13 31 15 34 15 35 15 36 16 17 16 19 17 20 19 21 19 37 20 22 20 38 21 22 22 39 1.0000000 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 S F O O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.194652 -0.158017 -0.446213 -0.322419 -0.342791 -0.205585 -0.227132 -0.077120 0.048250 0.033088 0.063877 0.282634 -0.244647 -0.281440 0.128175 -0.226676 -0.067276 0.156487 0.411346 -0.123320 -0.173731 0.260980 -0.091161 0.056483 0.116638 0.091310 0.092010 0.084802 0.101948 0.082458 0.103568 0.091163 0.179625 0.169080 0.114895 0.111742 0.115616 0.146457 0.154489 0.153793 0.215901 0.226063 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 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29.8129 30.1092 30.3362 30.4608 30.6984 30.9673 31.1303 31.2737 31.4586 31.5185 31.8028 31.8813 32.1066 32.2417 32.3159 32.4427 32.5591 32.7377 32.8111 33.0318 33.1362 33.2293 33.4054 33.4926 33.6064 33.8171 33.9821 34.2437 34.4261 34.5042 34.6997 34.7851 34.9637 35.4543 35.6164 35.7172 35.8413 35.9883 36.1918 36.2875 36.4058 36.6410 36.8067 36.8650 37.1011 37.2384 37.4844 37.6133 37.8539 37.9350 38.1328 38.2622 38.3626 38.5659 38.7026 39.0067 39.1262 39.2073 39.2259 39.4765 39.6269 39.7248 39.9028 40.0359 40.0992 40.2142 40.3198 40.4956 40.6458 40.8340 40.9971 41.2721 41.3592 41.6155 41.7229 41.9472 42.1475 42.2727 42.3615 42.5091 42.5426 42.9319 42.9561 43.3400 43.4210 43.7288 43.7555 43.8432 43.9872 44.2195 44.3443 44.3932 44.7185 44.8211 45.1179 45.2799 45.5748 45.8216 45.8995 46.2555 46.4717 46.5407 46.7882 46.8971 47.0434 47.2871 47.4612 47.6312 47.8481 47.8636 48.0077 48.3945 48.5719 48.8396 49.0373 49.1720 49.8571 49.9805 50.0316 50.4222 50.7555 50.9194 51.4280 51.5649 51.9844 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80.9113 81.1435 81.1995 81.2995 81.5271 81.7184 82.0321 82.2301 82.3192 82.5019 82.6465 82.6764 83.0702 83.1254 83.3728 83.4329 83.5481 83.6475 83.8553 84.0915 84.1541 84.3307 84.3897 84.5209 84.8687 85.0241 85.1751 85.2080 85.3775 85.6760 85.7556 85.9863 86.1488 86.2776 86.4100 86.4711 86.7143 86.8095 86.9923 87.1595 87.4262 87.5740 87.6416 87.8326 87.8639 88.0351 88.1583 88.2235 88.3753 88.6018 88.7211 89.0807 89.3498 89.5213 89.7097 89.9248 90.0304 90.1944 90.3055 90.3708 90.5780 90.6542 90.9459 90.9837 91.1718 91.4258 91.5692 91.6975 91.8513 92.0328 92.2006 92.3936 92.4517 92.7338 92.8377 92.9788 93.1243 93.1513 93.4180 93.6412 93.8065 94.0530 94.2013 94.3332 94.3903 94.7054 94.8449 95.1872 95.3341 95.4440 95.4704 95.7467 95.8548 96.1413 96.3665 96.4291 96.6038 96.7206 96.8552 96.9917 97.2917 97.3996 97.5703 97.8907 98.0241 98.4167 98.4704 98.8390 99.1118 99.2466 99.4860 99.5890 99.7803 99.8457 99.9660 100.0780 100.3808 100.5907 100.8036 100.9702 101.2146 101.4117 101.6514 101.7769 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