Orca 6.1.x STABLE 1 2 3 4 7s4p1d 4s1p 7s4p1d 7s4p1d 3s2p1d 2s1p 3s2p1d 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 42 43 44 45 46 47 48 49 50 51 52 53 C H H C C C C C H C H C H H O C C C C H C H C H H C H H H C H H H C H H H N H C C C C H C H C H H C H H H O 1 2 2 1 1 1 1 1 2 1 2 1 2 2 3 1 1 1 1 2 1 2 1 2 2 1 2 2 2 1 2 2 2 1 2 2 2 4 2 1 1 1 1 2 1 2 1 2 2 1 2 2 2 3 334.2622999999998 AuxInfo=1/0/N:26,30,34,6,7,17,18,8,10,19,21,4,5,16,12,23,38,54;50,43,45,41,42,1,47,40,15/E:(1,2)(4,5)(6,7)(8,9)(10,11);(2,3)(4,5)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3;2.3,3.3,4.3,5.3,7.3,8.3,9.1/rA:54nCHHC3C3C3C3C3HC3HC3HHO1C3C3C3C3HC3HC3HHCHHHCHHHCHHHNHC3C3C3C3HC3HC3HHCHHHO/rB:s1;s1;;s4;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s1;s4;s16;s16;s17;s17;s18;s18;s19s21;s19;s21;;s26;s26;s26;;s30;s30;s30;;s34;s34;s34;s12s26s30;s4;s1;s40;s40;s41;s41;s42;s42;s43s45;s43;s45;s47;s50;s50;s50;s23s34;/rC:1.4849,-2.2506,2.6621;1.4947,-1.871,3.7002;.428,-2.3742,2.3701;1.1023,.3402,1.6499;1.4537,1.7476,.9232;1.3823,2.0179,-.4725;1.4839,2.9825,1.6526;1.3476,3.3106,-1.0477;1.3151,1.1866,-1.1795;1.4337,4.2956,1.0843;1.5219,2.9462,2.747;1.3753,4.568,-.3255;1.266,3.3188,-2.1334;1.4539,5.1299,1.7921;2.0917,-1.2065,1.7869;-.1711,-.2143,1.1015;-.1974,-.9206,-.1094;-1.3817,-.036,1.7918;-1.3896,-1.4259,-.6316;.7403,-1.1095,-.6352;-2.5802,-.5279,1.2804;-1.385,.5006,2.7445;-2.5963,-1.2255,.0613;-1.3673,-1.9778,-1.5712;-3.5221,-.3888,1.8157;1.6906,5.6604,-2.4802;.8041,5.3288,-3.0562;2.0161,6.6203,-2.9044;2.4994,4.9357,-2.6603;1.0948,7.3922,-.8473;2.0043,7.9427,-1.1166;.2593,7.6384,-1.5161;.8202,7.5822,.1986;-3.8826,-2.3875,-1.5809;-3.2876,-3.3171,-1.5463;-4.9405,-2.6433,-1.7259;-3.5382,-1.776,-2.4333;1.4226,5.8269,-1.0516;1.0324,.5557,2.7212;1.9654,-3.8456,2.8769;1.2594,-4.9483,2.3151;2.8703,-4.2965,3.8819;1.4136,-6.3122,2.7238;.5165,-4.7589,1.5321;3.0234,-5.6605,4.2889;3.483,-3.5622,4.4167;2.2948,-6.7628,3.7498;.7844,-7.0425,2.2024;3.7517,-5.8429,5.0872;2.4354,-8.3553,4.2659;1.7975,-8.4972,5.1503;2.1069,-9.0187,3.455;3.484,-8.5519,4.5267;-3.8048,-1.6728,-.3619; Method DFT(GTOs) Exchange B88 XAlpha 0.666667 XBeta 0.004200 Correlation LYP LDAOpt VWN-5 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.200000 ScalDFX 0.720000 ScalDFC 0.810000 ScalLDAC 1.000000 Perturbative correction 0.000000 NL short-range parameter 4.800000 RI-approximation to the Coulomb term is turned on functions 1620 RIJ-COSX (HFX calculated with COS-X)) on IntName EFEI_TSA_5-5_nN2 HFTyp RHF Charge 0 Mult 1 NEL 194 Dim 513 ENuc 2177.0590262229 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 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 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) Exchange B88 XAlpha 0.666667 XBeta 0.004200 Correlation LYP LDAOpt VWN-5 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.200000 ScalDFX 0.720000 ScalDFC 0.810000 ScalLDAC 1.000000 Perturbative correction 0.000000 NL short-range parameter 4.800000 RI-approximation to the Coulomb term is turned on functions 1620 RIJ-COSX (HFX calculated with COS-X)) on IntName EFEI_TSA_5-5_nN2 HFTyp RHF Charge 0 Mult 1 NEL 194 Dim 513 ENuc 2177.2982332784 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 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 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 6 1 1 6 6 6 6 6 1 6 1 6 1 1 8 6 6 6 6 1 6 1 6 1 1 6 1 1 1 6 1 1 1 6 1 1 1 7 1 6 6 6 6 1 6 1 6 1 1 6 1 1 1 8 334.2622999999998 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0 1 optts freq b3lyp d3bj def2-svp def2/J defgrid3 verytightscf verytightopt pal nprocs 10 end %maxcore 8000 %scf guess moread 334.2622999999998 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334.2622999999998 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334.2622999999998 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-1136.38893419077294 2177.05902622289659 -3311.33376618891907 -5865.41076381778930 2554.07699762887023 -2254.79250428766090 1120.49912393921136 2.01231081409572 96.999991681497 96.999991681497 193.999983362995 -124.104716892171 -0.106439818 -0.106455240 -0.106455708 -0.106454676 -0.106455983 -0.106455614 -0.106455651 -0.106455592 -0.106455976 -0.106455451 -0.106455542 -0.106455569 -0.106456028 -0.106455827 -0.106455711 -0.106455642 Epsilon 3.9000 Refrac 1.4910 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 C H O N 2.0400 1.3200 1.8240 1.8600 Element-dependent radii Solvent: CUSTOM Calculating surface done! ( 0.0s) Cavity surface points 4813 Cavity Volume 3232.9800 Cavity Surface-area 1679.5980 Calculating surface distance matrix done! ( 0.3s) Performing Cholesky decomposition & store done! ( 0.8s) Overall time for CPCM initialization 1.1s 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 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 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42 43 44 45 46 47 48 49 50 51 52 53 C H H C C C C C H C H C H H O C C C C H C H C H H C H H H C H H H C H H H N H C C C C H C H C H H C H H H O 0.090287 0.010243 0.010305 0.161885 -0.066032 -0.012592 -0.014412 -0.069450 0.030922 -0.072976 0.030434 0.046369 0.028493 0.028060 -0.346396 -0.058969 -0.004385 -0.016883 -0.076408 0.031669 -0.055366 0.032770 0.046673 0.034226 0.034037 0.023316 0.014662 0.024899 0.023445 0.076199 0.034638 0.032917 0.032456 0.081134 0.018738 0.030042 0.018605 -0.117193 0.033202 -0.042393 -0.032605 -0.031615 -0.043323 0.027801 -0.041993 0.028532 -0.022858 0.025666 0.025880 -0.037284 0.037746 0.033148 0.034579 -0.110845 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 C H H C C C C C H C H C H H O C C C C H C H C H H C H H H C H H H C H H H N H C C C C H C H C H H C H H H O 5.7042 1.0006 0.9942 5.7044 6.0111 6.0213 6.0369 6.0906 1.0083 6.1066 1.0023 5.7536 1.0149 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-0.0493 -0.0072 -0.0457 -0.0139 -0.0135 0.0674 0.0454 0.0319 0.0364 -0.3260 3.9114 0.9789 0.9918 3.8202 3.8097 3.8703 3.8928 3.8946 0.9972 3.8788 0.9856 3.7676 0.9949 0.9855 1.9491 3.8637 3.8605 3.8493 3.7931 1.0016 3.8123 0.9893 3.8670 0.9979 0.9956 3.9478 0.9788 0.9925 0.9912 3.9108 0.9833 0.9841 0.9909 3.9192 0.9861 0.9881 0.9861 3.2091 0.9955 3.8772 3.8859 3.8888 3.8919 0.9875 3.8939 0.9840 3.9008 0.9850 0.9845 3.9214 0.9884 0.9927 0.9908 2.2019 3.9114 0.9789 0.9918 3.8202 3.8097 3.8703 3.8928 3.8946 0.9972 3.8788 0.9856 3.7676 0.9949 0.9855 1.9491 3.8637 3.8605 3.8493 3.7931 1.0016 3.8123 0.9893 3.8670 0.9979 0.9956 3.9478 0.9788 0.9925 0.9912 3.9108 0.9833 0.9841 0.9909 3.9192 0.9861 0.9881 0.9861 3.2091 0.9955 3.8772 3.8859 3.8888 3.8919 0.9875 3.8939 0.9840 3.9008 0.9850 0.9845 3.9214 0.9884 0.9927 0.9908 2.2019 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9392 0.9304 1.0171 0.9763 1.0342 0.7830 1.0415 0.9175 1.3126 1.3359 1.4592 0.9702 1.4329 0.9723 1.2625 0.9711 1.2960 0.9924 1.1300 1.3668 1.3573 1.3557 0.9808 1.3788 0.9865 1.2908 0.9959 1.3446 0.9925 1.1321 0.9597 0.9619 0.9603 1.0079 0.9754 0.9734 0.9774 0.9232 0.9667 0.9764 0.9667 0.9548 1.3873 1.3782 1.4098 0.9721 1.4222 0.9763 1.3860 0.9763 1.3757 0.9781 1.0273 0.9660 0.9668 0.9667 0 1 0 2 0 14 0 39 3 4 3 14 3 15 3 38 4 5 4 6 5 7 5 8 6 9 6 10 7 11 7 12 9 11 9 13 11 37 15 16 15 17 16 18 16 19 17 20 17 21 18 22 18 23 20 22 20 24 22 53 25 26 25 27 25 28 25 37 29 30 29 31 29 32 29 37 33 34 33 35 33 36 33 53 39 40 39 41 40 42 40 43 41 44 41 45 42 46 42 47 44 46 44 48 46 49 49 50 49 51 49 52 -0.106455692 -1134.399866226385 -0.262597122 -0.817613902 -1.080211025 3.836315673 -2.090068431 1.746247241 -5.745629266 4.667220677 -1.078408589 SCF 2.319310322 5.895218338 298.15 1.00 361.48 -1134.39986623 0.44413264 0.02360049 0.00141627 0.00141627 -1133.92930056 0.02643303 0.44413264 0.47056567 -1133.92930056 0.00094421 -1133.92835635 0.00000000 0.04249696 0.01754981 0.02069122 0.08073799 -1133.92835635 -0.08073799 -1134.00909434 0.39077189