Orca 6.1.x STABLE 1 2 3 4 5 7s4p1d 8s5p1d 7s4p1d 4s1p 7s3p 3s2p1d 4s3p1d 3s2p1d 2s1p 3s2p 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 N O C C H C H H H H H H C C O Li O O C H H H C H H H C H H H C H H H C C C C H C H C H H N C C H H H H H H 1 2 3 3 4 3 4 4 4 4 4 4 3 3 2 5 2 2 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 3 3 3 4 3 4 3 4 4 1 3 3 4 4 4 4 4 4 303.13389999999987 AuxInfo=1/0/N:6,46,47,4,36,37,38,40,13,3,35,42,14,45,1,15,2;19,23,17;27,31,18;16/E:(2,3)(5,6)(7,8);2*(1,2);/CRV:5.3,6.3,7.3,8.3,9.2,11.3,12.3,13.3,16-1,17-1;;;/rA:53nNOCCHCHHHHHHC2C3OLi4O3O3CHHHCHHHCHHHCHHHC3C3C3C3HC3HC3HHNCCHHHHHH/rB:s1;s1;s1;s3;s3;s4;s4;s4;s6;s6;s6;;s3s13;s13;s2s15;s16;s16;s17;s19;s19;s19;s17;s23;s23;s23;s18;s27;s27;s27;s18;s31;s31;s31;s14;s35;s35;s36;s36;s37;s37;s38s40;s40;s38;s42;s45;s45;s46;s46;s46;s47;s47;s47;/rC:1.305,1.5654,-1.463;2.4149,.9365,-.9168;.5229,2.178,-.4;.5347,.6109,-2.2371;-.3542,2.6458,-.8733;1.3346,3.2556,.3107;1.135,.2782,-3.099;.2557,-.2878,-1.65;-.3858,1.0847,-2.618;1.7045,3.9903,-.4221;.7177,3.7792,1.0579;2.2071,2.815,.8159;.8561,.5152,1.3363;-.0402,1.122,.5907;1.6622,-.0306,2.0069;2.8617,-.3947,.1662;2.2355,-2.1895,-.1082;4.7845,-.2954,.5434;1.7083,-3.1203,.8165;.6714,-3.3937,.5495;2.3234,-4.038,.8437;1.7154,-2.6509,1.809;2.2394,-2.6493,-1.4467;1.2139,-2.8834,-1.7844;2.6489,-1.847,-2.0757;2.866,-3.5539,-1.5491;5.5133,-.8471,-.5397;6.5897,-.9037,-.2977;5.1345,-1.8639,-.716;5.3807,-.2429,-1.455;5.2135,1.013,.8856;5.0775,1.7053,.0373;4.6038,1.3548,1.7337;6.276,1.0039,1.1883;-1.4572,.6723,.5059;-2.4803,1.606,.2842;-1.8331,-.6785,.5741;-3.8049,1.2198,.1008;-2.2413,2.673,.2498;-3.1561,-1.084,.4041;-1.0662,-1.4429,.741;-4.1797,-.1444,.1296;-3.3847,-2.1492,.4605;-4.5514,1.9953,-.0741;-5.4814,-.5348,-.1079;-6.5113,.4671,-.2899;-5.8542,-1.9271,.0245;-7.4673,-.0319,-.4953;-6.6447,1.1055,.6041;-6.2894,1.1291,-1.1452;-6.9128,-2.0437,-.2419;-5.2672,-2.5723,-.6523;-5.7171,-2.3073,1.055;/R:/0/N:6,46,47,4,19,23,27,31,36,37,38,40,13,3,35,42,14,16,45,1,15,2,17,18/E:(2,3)(5,6,7,8)(9,10)(11,12)(23,24)/CRV:9.3,10.3,11.3,12.3,13.2,15.3,16.3,17.3,18.4,23.3,24.3 L 13 12 14 15 2 180.0000 0.512999 L 13 12 14 15 1 180.0000 0.512999 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 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 1495 RIJ-COSX (HFX calculated with COS-X)) on IntName TS18b_PsMin HFTyp RHF Charge 0 Mult 1 NEL 180 Dim 492 ENuc 2116.1843785830 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) 1.000e-05 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 SOSCF CNVSOSCF on Start iteration SOSCFMaxIt 150 Startup grad/error SOSCFStart 0.003300 Hessian update SOSCFHessUp L-BFGS Autom. constraints SOSCFAutoConstrain off 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 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 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 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 1495 RIJ-COSX (HFX calculated with COS-X)) on IntName TS18b_PsMin HFTyp RHF Charge 0 Mult 1 NEL 180 Dim 492 ENuc 2090.3882501471 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) 1.000e-05 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 SOSCF CNVSOSCF on Start iteration SOSCFMaxIt 150 Startup grad/error SOSCFStart 0.003300 Hessian update SOSCFHessUp L-BFGS Autom. constraints SOSCFAutoConstrain off 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 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 opt freq wb97x-d3bj def2-svp def2/J tightscf tightopt pal nprocs 8 end %maxcore 8000 %basis newgto O "ma-def2-svp" end end %geom constraints {A 13 12 14 C} end end %cpcm smd true smdsolvent "thf" end 7 8 6 6 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-1082.75428745203021 2116.18437858304560 -3198.90837341873521 -5680.44657701931101 2481.53820360057580 -0.02702625610631 -2152.74558040621378 1069.99129295418379 2.01192812930525 90.000005503580 90.000005503580 180.000011007160 -98.021534226831 -0.108824261 -0.108485388 -0.108373057 -0.108305999 -0.108226521 -0.108198352 -0.108154442 -0.108094094 -0.107981160 -0.107816541 -0.107703575 -0.107587140 -0.107481294 -0.107453341 -0.107457113 -0.107545746 -0.107584572 -0.107703638 -0.107695786 -0.107722310 -0.107741635 -0.107747940 -0.107746481 -0.107739907 -0.107731678 -0.107718080 -0.107705635 -0.107709050 -0.107717766 -0.107726746 -0.107735131 -0.107725604 -0.107718472 -0.107719961 -0.107714889 -0.107724611 -0.107732960 -0.107749332 -0.107768747 -0.107789655 -0.107803613 -0.107806700 -0.107810338 -0.107799125 -0.107794035 -0.107785108 -0.107778651 -0.107772936 Epsilon 7.4257 Refrac 1.4050 Rsolv 1.3000 Surface type GAUSSIAN VDW Discretization scheme Constant charge density Threshold for H atoms 5.0000 (charges/Ang^2) Threshold for non-H atoms 5.0000 (charges/Ang^2) Epsilon function type CPCM N O C H Li 1.8900 2.2940 1.8500 1.2000 1.8200 Element-dependent radii Solvent: TETRAHYDROFURAN Soln 1.4050 Soln25 1.4044 Sola 0.0000 Solb 0.4800 Solg 39.4400 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) Cavity surface points 3778 Cavity Volume 2740.2990 Cavity Surface-area 1430.7243 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.6s 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 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 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 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 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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 N O C C H C H H H H H H C C O Li O O C H H H C H H H C H H H C H H H C C C C H C H C H H N C C H H H H H H -0.157767 -0.864393 0.141104 0.143197 0.008830 0.082824 0.025077 0.011862 0.013820 0.012997 0.014179 0.029206 0.332968 -0.274412 -0.370459 0.894921 -0.873561 -0.888327 0.238676 0.051232 0.043402 0.079329 0.253873 0.048188 0.073244 0.048273 0.277573 0.044336 0.070147 0.044277 0.261287 0.042686 0.084264 0.043266 0.064365 -0.072941 -0.055716 -0.120128 0.024224 -0.118787 0.008135 0.215138 0.007076 0.007544 -0.401545 0.114747 0.115481 0.044321 0.027838 0.041440 0.044416 0.040597 0.027674 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 N O C C H C H H H H H H C C O Li O O C H H H C H H H C H H H C H H H C C C C H C H C H H N C C H H H H H H 0.045715 -0.817386 0.061579 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3.8330 0.9835 0.9897 0.9804 3.8417 0.9807 0.9866 0.9789 3.8386 0.9786 0.9931 0.9795 3.7880 3.8921 3.8699 3.8780 0.9906 3.8791 1.0009 3.7635 0.9983 0.9985 3.2158 3.9321 3.9320 0.9960 0.9858 0.9848 0.9962 0.9844 0.9860 3.1490 1.2506 3.9863 3.9042 0.9932 3.9133 0.9850 1.0042 0.9909 1.0018 0.9941 1.0083 3.9030 3.8271 2.0265 0.2576 2.0663 2.0730 3.8333 0.9844 0.9837 0.9882 3.8330 0.9835 0.9897 0.9804 3.8417 0.9807 0.9866 0.9789 3.8386 0.9786 0.9931 0.9795 3.7880 3.8921 3.8699 3.8780 0.9906 3.8791 1.0009 3.7635 0.9983 0.9985 3.2158 3.9321 3.9320 0.9960 0.9858 0.9848 0.9962 0.9844 0.9860 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 1.0255 1.0322 0.9962 0.1444 0.1601 0.9162 1.0739 0.9081 0.9753 0.9319 0.9633 0.9618 0.9647 0.9631 1.8155 1.8061 0.1105 0.9775 0.9579 0.9359 0.9652 0.9299 0.9656 0.9596 0.9418 0.9552 0.9541 0.9570 0.9571 0.9335 0.9606 0.9575 0.9540 0.9505 1.3723 1.3592 1.4060 0.9916 1.4169 0.9892 1.3105 1.0007 1.3022 1.0002 1.1237 0.9919 0.9918 0.9750 0.9689 0.9696 0.9750 0.9699 0.9687 0 1 0 2 0 3 1 12 1 15 2 4 2 5 2 13 3 6 3 7 3 8 5 9 5 10 5 11 12 13 12 14 13 14 13 34 16 18 16 22 17 26 17 30 18 19 18 20 18 21 22 23 22 24 22 25 26 27 26 28 26 29 30 31 30 32 30 33 34 35 34 36 35 37 35 38 36 39 36 40 37 41 37 43 39 41 39 42 41 44 44 45 44 46 45 47 45 48 45 49 46 50 46 51 46 52 -0.107770083 -1082.867558872229 -0.756952409 0.634489362 -0.122463047 -6.632482275 3.619378849 -3.013103426 -6.102873201 5.850054265 -0.252818936 SCF 3.026170330 7.691913692 298.15 1.00 332.37 -1082.86755887 0.44989866 0.02679445 0.00141627 0.00141627 -1082.38803322 0.02962699 0.44989866 0.47952565 -1082.38803322 0.00094421 -1082.38708901 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