Orca 6.0.0 RELEASE 1 2 3 12s6p3d1f 12s7p3d1f 5s2p 6s3p3d1f 6s4p3d1f 3s2p 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C C C C C C C O O C H H H H H H H 1 1 1 1 1 1 1 2 2 1 3 3 3 3 3 3 3 128.0844 AuxInfo=1/0/N:1,4,3,5,10,2,6,7,8,9/E:(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.1,10.1/rA:17nCC3C3C3C3C3C3O1O1C3HHHHHHH/rB:s1;s2;s3;s4;s5;s6;s7;s7;s2s6;s1;s1;s1;s3;s4;s5;s10;/rC:-2.6377,-.8111,-.0558;-1.3219,-.1153,.1114;-1.2626,1.1992,.5633;-.0467,1.8394,.7384;1.1361,1.1787,.4657;1.0925,-.1377,.0133;2.3231,-.8947,-.2958;3.4508,-.1907,-.0968;2.3499,-2.0346,-.6913;-.1334,-.7749,-.1605;-2.5821,-1.5577,-.8441;-3.4265,-.1011,-.293;-2.9078,-1.3192,.8704;-2.1807,1.7274,.7789;-.0242,2.8608,1.0886;2.088,1.6679,.5971;-.1353,-1.7957,-.5136; Method DFT(GTOs) Functional kind Exchange-Correlation Functional name wB97M-V exchange-correlation functional Functional family Hybrid MGGA Functional refs [ 0] N. Mardirossian and M. Head-Gordon., J. Chem. Phys. 144, 214110 (2016), doi: 10.1063/1.4952647 Fraction of HF Exchange (short range) 0.1500 Fraction of HF Exchange (long range) 1.0000 Range separation parameter mu 0.3000 Functional external parameters 17 Parameter 0 _cx00 = 8.500000e-01 : u^00 coefficient for exchange Parameter 1 _cx01 = 1.007000e+00 : u^01 coefficient for exchange Parameter 2 _cx10 = 2.590000e-01 : u^10 coefficient for exchange Parameter 3 _css00 = 4.430000e-01 : u^00 coefficient for same-spin correlation Parameter 4 _css04 = -1.437000e+00 : u^04 coefficient for same-spin correlation Parameter 5 _css10 = -4.535000e+00 : u^10 coefficient for same-spin correlation Parameter 6 _css20 = -3.390000e+00 : u^20 coefficient for same-spin correlation Parameter 7 _css43 = 4.278000e+00 : u^43 coefficient for same-spin correlation Parameter 8 _cos00 = 1.000000e+00 : u^00 coefficient for opposite-spin correlation Parameter 9 _cos10 = 1.358000e+00 : u^10 coefficient for opposite-spin correlation Parameter 10 _cos20 = 2.924000e+00 : u^20 coefficient for opposite-spin correlation Parameter 11 _cos21 = -8.812000e+00 : u^21 coefficient for opposite-spin correlation Parameter 12 _cos60 = -1.390000e+00 : u^60 coefficient for opposite-spin correlation Parameter 13 _cos61 = 9.142000e+00 : u^61 coefficient for opposite-spin correlation Parameter 14 _alpha = 1.000000e+00 : fraction of HF exchange Parameter 15 _beta = -8.500000e-01 : fraction of short-range exchange Parameter 16 _omega = 3.000000e-01 : range-separation constant Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.850000 Range separation parameter mu (erf(mu*r12)/r12) 0.300000 RI-approximation to the Coulomb term is turned on functions 567 RIJ-COSX (HFX calculated with COS-X)) on IntName opt_freq HFTyp RHF Charge -1 Mult 1 NEL 72 Dim 439 ENuc 476.2120331660 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVKDIIS off CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 50 Auto Start num. interpolation iter. 10 iterations 24 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold (grad. norm) 2.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 1.000e-02 NR start threshold (gradient norm) 1.000e-04 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Quad. conv. algorithm NR David. guess on Maximum white noise 0.010 Pseudo random numbers off Inactive MOs canonical Orbital update algorithm Taylor Preconditioner Diag Full preconditioner red. dimension 250 CNVSOSCF on SOSCFMaxIt 150 SOSCFStart 0.003300 SOSCFHessUp L-BFGS CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 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 Method DFT(GTOs) Functional kind Exchange-Correlation Functional name wB97M-V exchange-correlation functional Functional family Hybrid MGGA Functional refs [ 0] N. Mardirossian and M. Head-Gordon., J. Chem. Phys. 144, 214110 (2016), doi: 10.1063/1.4952647 Fraction of HF Exchange (short range) 0.1500 Fraction of HF Exchange (long range) 1.0000 Range separation parameter mu 0.3000 Functional external parameters 17 Parameter 0 _cx00 = 8.500000e-01 : u^00 coefficient for exchange Parameter 1 _cx01 = 1.007000e+00 : u^01 coefficient for exchange Parameter 2 _cx10 = 2.590000e-01 : u^10 coefficient for exchange Parameter 3 _css00 = 4.430000e-01 : u^00 coefficient for same-spin correlation Parameter 4 _css04 = -1.437000e+00 : u^04 coefficient for same-spin correlation Parameter 5 _css10 = -4.535000e+00 : u^10 coefficient for same-spin correlation Parameter 6 _css20 = -3.390000e+00 : u^20 coefficient for same-spin correlation Parameter 7 _css43 = 4.278000e+00 : u^43 coefficient for same-spin correlation Parameter 8 _cos00 = 1.000000e+00 : u^00 coefficient for opposite-spin correlation Parameter 9 _cos10 = 1.358000e+00 : u^10 coefficient for opposite-spin correlation Parameter 10 _cos20 = 2.924000e+00 : u^20 coefficient for opposite-spin correlation Parameter 11 _cos21 = -8.812000e+00 : u^21 coefficient for opposite-spin correlation Parameter 12 _cos60 = -1.390000e+00 : u^60 coefficient for opposite-spin correlation Parameter 13 _cos61 = 9.142000e+00 : u^61 coefficient for opposite-spin correlation Parameter 14 _alpha = 1.000000e+00 : fraction of HF exchange Parameter 15 _beta = -8.500000e-01 : fraction of short-range exchange Parameter 16 _omega = 3.000000e-01 : range-separation constant Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.850000 Range separation parameter mu (erf(mu*r12)/r12) 0.300000 RI-approximation to the Coulomb term is turned on functions 567 RIJ-COSX (HFX calculated with COS-X)) on IntName opt_freq HFTyp RHF Charge -1 Mult 1 NEL 72 Dim 439 ENuc 474.6789566645 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVKDIIS off CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 24 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold (grad. norm) 2.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 1.000e-02 NR start threshold (gradient norm) 1.000e-04 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Quad. conv. algorithm NR David. guess on Maximum white noise 0.010 Pseudo random numbers off Inactive MOs canonical Orbital update algorithm Taylor Preconditioner Diag Full preconditioner red. dimension 250 CNVSOSCF on SOSCFMaxIt 150 SOSCFStart 0.003300 SOSCFHessUp L-BFGS CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 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 wb97m-d4rev def2-tzvpd verytightscf verytightopt freq defgrid3 base "opt_freq" method Z_Tol 1e-8 geom maxiter 150 128.0844 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C C O O C H H H H H H H -1.311555 0.930444 -0.502533 -0.461698 -0.541915 -0.250449 0.478788 -0.747655 -0.748304 -0.235773 0.280305 0.340807 0.281027 0.269720 0.348740 0.443051 0.427002 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C C C C C C C O O C H H H H H H H -0.072307 -0.290164 -0.089140 -0.106533 -0.048559 -0.126991 -0.702202 -0.075973 -0.076067 -0.004551 0.071183 0.060282 0.071161 0.090406 0.085257 0.101147 0.113052 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C C C C C C C O O C H H H H H H H 7.3116 5.0696 6.5025 6.4617 6.5419 6.2504 5.5212 8.7477 8.7483 6.2358 0.7197 0.6592 0.7190 0.7303 0.6513 0.5569 0.5730 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 8.0000 8.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -1.3116 0.9304 -0.5025 -0.4617 -0.5419 -0.2504 0.4788 -0.7477 -0.7483 -0.2358 0.2803 0.3408 0.2810 0.2697 0.3487 0.4431 0.4270 3.1512 0.9225 3.0746 3.3703 3.3178 3.6732 3.4886 1.5065 1.5007 2.4796 0.9950 0.9447 0.9943 0.9004 0.8426 0.7904 0.7666 3.1512 0.9225 3.0746 3.3703 3.3178 3.6732 3.4886 1.5065 1.5007 2.4796 0.9950 0.9447 0.9943 0.9004 0.8426 0.7904 0.7666 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.1392 0.9571 1.0280 0.9570 0.9621 0.4933 -0.1638 -0.1674 -0.2124 1.3163 -0.2073 0.9587 1.1185 0.8582 1.5099 0.1572 -0.1194 0.7050 0.8069 -0.1208 -0.1660 1.4078 0.1064 1.3671 1.3974 0.1655 0.7266 0 1 0 10 0 11 0 12 1 2 1 9 1 11 1 13 1 16 2 3 2 9 2 13 3 4 3 14 4 5 4 7 4 9 4 15 5 6 5 7 5 8 5 9 5 16 6 7 6 8 8 9 9 16 -0.023559105 -459.904829649855 -12.138460519 8.523767059 -3.614693460 2.215134550 -0.724280282 1.490854268 1.041039826 -0.480859474 0.560180352 SCF 3.949994593 10.040088357 298.15 1.00 135.14 -459.90482965 0.12988819 0.00600221 0.00141627 0.00141627 -459.76610671 0.00883476 0.12988819 0.13872294 -459.76610671 0.00094421 -459.76516250 -459.76516250 -0.04406129 -459.80922379 0.09560586 Orca 6.0.0 RELEASE 1 2 3 16s8p4d2f1g 16s9p4d2f1g 7s4p2d1f 8s4p4d2f1g 8s5p4d2f1g 4s4p2d1f 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C C C C C C C O O C H H H H H H H 1 1 1 1 1 1 1 2 2 1 3 3 3 3 3 3 3 128.0844 AuxInfo=1/0/N:1,4,3,5,10,2,6,7,8,9/E:(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.1,10.1/rA:17nCC3C3C3C3C3C3O1O1C3HHHHHHH/rB:s1;s2;s3;s4;s5;s6;s7;s7;s2s6;s1;s1;s1;s3;s4;s5;s10;/rC:-2.639,-.818,-.0517;-1.3232,-.1021,.1234;-1.2801,1.2285,.5224;-.0579,1.8741,.6789;1.1257,1.1951,.4379;1.1042,-.1378,.0376;2.4236,-.9053,-.2341;3.4681,-.2427,-.0674;2.2856,-2.0947,-.5874;-.1227,-.7674,-.1139;-2.7591,-1.1774,-1.0753;-3.4801,-.1619,.1752;-2.7046,-1.6882,.6039;-2.2051,1.7626,.7118;-.0367,2.9122,.9906;2.0916,1.6682,.5504;-.1088,-1.8045,-.4263; Method DFT(GTOs) Functional kind Exchange-Correlation Functional name wB97M-V exchange-correlation functional Functional family Hybrid MGGA Functional refs [ 0] N. Mardirossian and M. Head-Gordon., J. Chem. Phys. 144, 214110 (2016), doi: 10.1063/1.4952647 Fraction of HF Exchange (short range) 0.1500 Fraction of HF Exchange (long range) 1.0000 Range separation parameter mu 0.3000 Functional external parameters 17 Parameter 0 _cx00 = 8.500000e-01 : u^00 coefficient for exchange Parameter 1 _cx01 = 1.007000e+00 : u^01 coefficient for exchange Parameter 2 _cx10 = 2.590000e-01 : u^10 coefficient for exchange Parameter 3 _css00 = 4.430000e-01 : u^00 coefficient for same-spin correlation Parameter 4 _css04 = -1.437000e+00 : u^04 coefficient for same-spin correlation Parameter 5 _css10 = -4.535000e+00 : u^10 coefficient for same-spin correlation Parameter 6 _css20 = -3.390000e+00 : u^20 coefficient for same-spin correlation Parameter 7 _css43 = 4.278000e+00 : u^43 coefficient for same-spin correlation Parameter 8 _cos00 = 1.000000e+00 : u^00 coefficient for opposite-spin correlation Parameter 9 _cos10 = 1.358000e+00 : u^10 coefficient for opposite-spin correlation Parameter 10 _cos20 = 2.924000e+00 : u^20 coefficient for opposite-spin correlation Parameter 11 _cos21 = -8.812000e+00 : u^21 coefficient for opposite-spin correlation Parameter 12 _cos60 = -1.390000e+00 : u^60 coefficient for opposite-spin correlation Parameter 13 _cos61 = 9.142000e+00 : u^61 coefficient for opposite-spin correlation Parameter 14 _alpha = 1.000000e+00 : fraction of HF exchange Parameter 15 _beta = -8.500000e-01 : fraction of short-range exchange Parameter 16 _omega = 3.000000e-01 : range-separation constant Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.850000 Range separation parameter mu (erf(mu*r12)/r12) 0.300000 RI-approximation to the Coulomb term is turned on functions 567 RIJ-COSX (HFX calculated with COS-X)) on IntName single_point HFTyp RHF Charge -1 Mult 1 NEL 72 Dim 867 ENuc 474.6789566645 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVKDIIS off CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 24 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold (grad. norm) 2.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 1.000e-02 NR start threshold (gradient norm) 1.000e-04 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Quad. conv. algorithm NR David. guess on Maximum white noise 0.010 Pseudo random numbers off Inactive MOs canonical Orbital update algorithm Taylor Preconditioner Diag Full preconditioner red. dimension 250 CNVSOSCF on SOSCFMaxIt 150 SOSCFStart 0.003300 SOSCFHessUp L-BFGS CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 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 wb97m-d4rev def2-qzvpd verytightscf defgrid3 base "single_point" 128.0844 AuxInfo=1/0/N:1,4,3,5,10,2,6,7,8,9/E:(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.1,10.1/rA:17nCC3C3C3C3C3C3O1O1C3HHHHHHH/rB:s1;s2;s3;s4;s5;s6;s7;s7;s2s6;s1;s1;s1;s3;s4;s5;s10;/rC:-2.639,-.818,-.0517;-1.3232,-.1021,.1234;-1.2801,1.2285,.5224;-.0579,1.8741,.6789;1.1257,1.1951,.4379;1.1042,-.1378,.0376;2.4236,-.9053,-.2341;3.4681,-.2427,-.0674;2.2856,-2.0947,-.5874;-.1227,-.7674,-.1139;-2.7591,-1.1774,-1.0753;-3.4801,-.1619,.1752;-2.7046,-1.6882,.6039;-2.2051,1.7626,.7118;-.0367,2.9122,.9906;2.0916,1.6682,.5504;-.1088,-1.8045,-.4263; -459.90513418184082 474.67895666449635 -934.58408944035148 -1576.93332648487922 642.34923704452774 -918.21366777860430 458.30853359676354 2.00348368068242 35.999908308016 35.999908308016 71.999816616031 -44.990393421108 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 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 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 -519.4151 -519.4144 -279.0161 -278.5003 -278.4030 -278.1489 -278.1107 -277.6648 -277.6420 -277.5656 -26.5019 -24.1308 -23.2914 -21.0410 -20.0340 -18.6666 -16.1811 -15.5859 -13.5751 -12.4802 -12.0932 -11.4471 -11.0613 -10.4447 -10.3077 -10.1971 -9.6580 -9.0754 -8.6231 -8.6126 -8.1003 -5.6774 -5.4608 -4.6491 -4.5245 -4.4017 3.0553 3.5313 4.0172 4.3775 4.5895 4.7089 4.7805 4.9529 5.2909 5.3662 5.4303 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C C C C C C C O O C H H H H H H H -0.169582 -0.715628 -0.310994 -0.729676 -0.341276 -0.128690 0.146452 -0.728075 -0.730507 -0.070721 0.153439 0.035999 0.152086 0.589334 0.563325 0.669433 0.615083 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C C C C C C C O O C H H H H H H H 0.323258 -0.208081 0.060749 0.062908 0.094758 -0.124304 -1.030419 0.117057 0.117326 0.117470 -0.077871 -0.087370 -0.077898 -0.077629 -0.082476 -0.069976 -0.057501 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C C C C C C C O O C H H H H H H H 6.1696 6.7156 6.3110 6.7297 6.3413 6.1287 5.8535 8.7281 8.7305 6.0707 0.8466 0.9640 0.8479 0.4107 0.4367 0.3306 0.3849 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 8.0000 8.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.1696 -0.7156 -0.3110 -0.7297 -0.3413 -0.1287 0.1465 -0.7281 -0.7305 -0.0707 0.1534 0.0360 0.1521 0.5893 0.5633 0.6694 0.6151 3.0607 4.6548 3.8922 4.7574 3.9218 3.7813 3.9623 1.5596 1.5597 3.4255 1.1242 1.2645 1.1228 0.6985 0.5786 0.4302 0.5752 3.0607 4.6548 3.8922 4.7574 3.9218 3.7813 3.9623 1.5596 1.5597 3.4255 1.1242 1.2645 1.1228 0.6985 0.5786 0.4302 0.5752 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.9672 -0.1518 -0.1314 0.7664 0.8941 0.7666 1.5889 0.1125 1.4300 0.2501 0.1704 0.2495 0.1074 1.9331 -0.1922 0.4176 1.8920 0.2379 0.1189 0.5194 1.4279 0.1790 -0.1648 0.4629 0.8531 -0.1479 -0.1960 1.4153 1.5622 1.5814 -0.1183 0.1167 0.6245 0.1744 0 1 0 2 0 4 0 10 0 11 0 12 1 2 1 4 1 9 1 10 1 11 1 12 1 13 2 3 2 9 2 13 3 4 3 5 3 9 3 14 4 5 4 7 4 9 4 15 5 6 5 7 5 8 5 9 6 7 6 8 7 15 8 9 9 16 11 13 -0.023559105 -459.928693286604 -12.138460519 8.526425067 -3.612035452 2.215134550 -0.726455290 1.488679260 1.041039826 -0.481570686 0.559469140 SCF 3.946640567 10.031563100