Orca 5.0.4 RELEASE 1 2 3 4 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O O O O O O O N N N C C C H H H H H 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 222.04679999999996 AuxInfo=1/0/N:14,15,13,11,12,10,6,8,7,9,4,5,2,3,1/E:(1,2)(4,5)(7,8,9,10)(11,12)(13,14)/CRV:7.1,8.1,9.1,10.1,11.1,12.1/rA:20OOOO1O1O1O1O1O1NNNCCCHHHHH/rB:;;;;;;;;s1s4s5;s2s6s8;s3s7s9;s1;s2s13;s3s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;; Method DFT(GTOs) Exchange WB97X-V Correlation WB97X-V PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.167000 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 0.833000 Range separation parameter mu (erf(mu*r12)/r12) 0.300000 RI-approximation to the Coulomb term is turned on functions 790 RIJ-COSX (HFX calculated with COS-X)) on IntName NG_neut_C03_OptFreq HFTyp RHF Charge 0 Mult 1 NEL 116 Dim 535 ENuc 1142.3644481417 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 9.945e-05 Time for diagonalization 0.041 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.022 sec Total time needed 0.065 sec Method DFT(GTOs) Exchange WB97X-V Correlation WB97X-V PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.167000 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 0.833000 Range separation parameter mu (erf(mu*r12)/r12) 0.300000 RI-approximation to the Coulomb term is turned on functions 790 RIJ-COSX (HFX calculated with COS-X)) on IntName NG_neut_C03_OptFreq HFTyp RHF Charge 0 Mult 1 NEL 116 Dim 535 ENuc 1138.7691898258 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) 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 1.031e-04 Time for diagonalization 0.041 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.023 sec Total time needed 0.065 sec 8 8 8 8 8 8 8 8 8 7 7 7 6 6 6 1 1 1 1 1 222.04679999999996 AuxInfo=1/0/N:14,15,13,11,12,10,6,8,7,9,4,5,2,3,1/E:(1,2)(4,5)(7,8,9,10)(11,12)(13,14)/CRV:7.1,8.1,9.1,10.1,11.1,12.1/rA:20OOOO1O1O1O1O1O1NNNCCCHHHHH/rB:;;;;;;;;s1s4s5;s2s6s8;s3s7s9;s1;s2s13;s3s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;; 0 1 wB97X-D3BJ Opt Freq def2-TZVPP def2/J RIJCOSX VeryTightSCF PAL8 TightOpt defgrid3 maxcore 4096 geom MaxIter 400 # Step qn # MaxStep 0.1 Calc_Hess true # Recalc_Hess 2 method Z_tol 1e-12 chelpg grid 0.1 rmax 3.0 elprop Dipole true Quadrupole true Polar 1 222.04679999999996 AuxInfo=1/0/N:14,15,13,11,12,10,6,8,7,9,4,5,2,3,1/E:(1,2)(4,5)(7,8,9,10)(11,12)(13,14)/CRV:7.1,8.1,9.1,10.1,11.1,12.1/rA:20OOOO1O1O1O1O1O1NNNCCCHHHHH/rB:;;;;;;;;s1s4s5;s2s6s8;s3s7s9;s1;s2s13;s3s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;; 222.04679999999996 AuxInfo=1/0/N:14,15,13,11,12,10,6,8,7,9,4,5,2,3,1/E:(1,2)(4,5)(7,8,9,10)(11,12)(13,14)/CRV:7.1,8.1,9.1,10.1,11.1,12.1/rA:20OOOO1O1O1O1O1O1NNNCCCHHHHH/rB:;;;;;;;;s1s4s5;s2s6s8;s3s7s9;s1;s2s13;s3s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;; 222.04679999999996 AuxInfo=1/0/N:14,15,13,11,12,10,6,8,7,9,4,5,2,3,1/E:(1,2)(4,5)(7,8,9,10)(11,12)(13,14)/CRV:7.1,8.1,9.1,10.1,11.1,12.1/rA:20OOOO1O1O1O1O1O1NNNCCCHHHHH/rB:;;;;;;;;s1s4s5;s2s6s8;s3s7s9;s1;s2s13;s3s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;; 222.04679999999996 AuxInfo=1/0/N:14,15,13,11,12,10,6,8,7,9,4,5,2,3,1/E:(1,2)(4,5)(7,8,9,10)(11,12)(13,14)/CRV:7.1,8.1,9.1,10.1,11.1,12.1/rA:20OOOO1O1O1O1O1O1NNNCCCHHHHH/rB:;;;;;;;;s1s4s5;s2s6s8;s3s7s9;s1;s2s13;s3s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;; 222.04679999999996 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116.2405 116.3090 116.9096 117.9059 119.6443 120.0653 120.7678 121.8085 122.1631 122.5537 122.9855 123.2707 124.3559 124.5755 125.2372 125.5628 125.9434 126.1750 126.2581 126.5829 126.9254 127.0666 127.7108 128.6393 129.1191 129.5548 129.8607 130.6680 131.0401 131.3650 131.8615 132.5109 132.9303 133.5830 133.8735 134.2351 134.8360 135.1477 137.1604 137.6396 137.9440 138.3891 138.6810 138.9569 139.5918 139.7516 139.7985 140.4312 140.9637 141.1356 141.1498 141.2510 141.4804 141.7502 141.9380 142.2301 142.5624 142.8470 142.9512 143.5700 143.9496 144.4260 144.6841 145.5453 145.8347 145.9117 146.6780 146.9243 147.3551 147.5310 148.8423 148.9550 149.1046 149.6629 149.8573 150.5269 151.0565 152.1343 152.4209 152.6637 152.8829 153.1881 153.5951 154.0394 154.2031 154.3423 154.4934 155.5718 156.3652 156.5500 160.0435 160.3219 161.6540 164.5324 164.6812 164.7922 165.6658 165.8615 166.0435 167.2283 167.8254 168.5288 170.0703 170.8094 171.6160 171.7857 171.8184 171.9091 173.3592 173.8190 174.8069 175.6025 175.7392 175.8824 176.0514 176.2262 176.3250 177.2113 177.6849 178.2989 180.1648 180.2384 180.6747 181.0113 181.2890 182.0319 182.9733 183.5591 184.7528 185.5935 185.8849 186.2117 187.8754 187.9505 188.4363 189.2073 189.4099 189.5609 189.9258 189.9851 190.0527 191.4901 191.7946 191.9827 192.1138 192.2366 192.2830 195.0442 195.3447 195.4760 195.6555 195.8764 196.4536 200.3441 200.5103 200.7471 201.6385 202.0193 202.9489 206.0147 206.1475 206.7990 208.3944 208.4899 208.8632 211.7640 212.0324 213.1192 629.2410 636.2248 637.8062 880.8418 881.2248 882.3008 1198.9645 1199.3156 1199.9755 1200.5474 1201.0473 1201.6348 1204.3191 1204.8628 1209.5194 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O O O O O O O N N N C C C H H H H H -0.171910 -0.173575 -0.172761 -0.295150 -0.240682 -0.272459 -0.294777 -0.250856 -0.247580 0.513006 0.503331 0.526026 0.052172 -0.057159 -0.119318 0.125470 0.155080 0.123631 0.165538 0.131971 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O O O O O O O N N N C C C H H H H H 0.195411 0.185917 0.186131 0.003176 0.043010 0.017778 0.007813 0.027639 0.035202 -0.140922 -0.141610 -0.140939 -0.193774 -0.097846 -0.097817 0.027755 0.011625 0.029281 0.010796 0.031375 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O O O O O O O N N N C C C H H H H H 8.1719 8.1736 8.1728 8.2951 8.2407 8.2725 8.2948 8.2509 8.2476 6.4870 6.4967 6.4740 5.9478 6.0572 6.1193 0.8745 0.8449 0.8764 0.8345 0.8680 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 7.0000 7.0000 7.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.1719 -0.1736 -0.1728 -0.2951 -0.2407 -0.2725 -0.2948 -0.2509 -0.2476 0.5130 0.5033 0.5260 0.0522 -0.0572 -0.1193 0.1255 0.1551 0.1236 0.1655 0.1320 2.0602 2.0524 2.0380 2.0000 2.0820 2.0341 2.0064 2.0675 2.0807 4.5372 4.5609 4.5309 3.9317 3.8865 3.9287 1.0168 1.0255 1.0010 1.0043 1.0007 2.0602 2.0524 2.0380 2.0000 2.0820 2.0341 2.0064 2.0675 2.0807 4.5372 4.5609 4.5309 3.9317 3.8865 3.9287 1.0168 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