Orca 5.0.2 RELEASE 1 2 3 11s6p2d1f 5s2p1d 11s6p2d1f 5s3p2d1f 3s2p1d 5s3p2d1f 0 1 2 3 4 5 C H H H O H 1 2 2 2 3 2 28.0101 AuxInfo=1/0/N:1,5/rA:6CHHHOH/rB:s1;s1;s1;s1;s5;/rC:;;;;;; Method Hartree-Fock(GTOs) IntName MeOH_Ehigh HFTyp RHF Charge 0 Mult 1 NEL 18 Dim 118 ENuc 40.3271582286 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 1 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 5.891e-04 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.002 sec Total time needed 0.015 sec 6 1 1 1 8 1 28.0101 AuxInfo=1/0/N:1,5/rA:6CHHHOH/rB:s1;s1;s1;s1;s5;/rC:;;;;;; 0 1 DLPNO-CCSD(T) def2-TZVPP def2-TZVPP/C VeryTightSCF NormalPNO PAL8 maxcore 4096 28.0101 AuxInfo=1/0/N:1,5/rA:6CHHHOH/rB:s1;s1;s1;s1;s5;/rC:;;;;;; -115.09492410 40.32715823 -155.42208233 -236.92771233 81.50563000 -230.05326993 114.95834583 2.00118807 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 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 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 0.0000 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 -559.2959 -306.6804 -36.8938 -25.1427 -18.7801 -16.8460 -16.1309 -13.6627 -12.2520 3.7045 4.7975 6.2538 6.2819 6.8954 8.9398 9.2029 12.4527 14.1033 15.1381 15.9793 16.4603 17.6188 17.9604 18.4662 19.5952 21.8762 22.5531 24.3531 25.2258 28.8032 29.0031 31.1041 31.1167 33.2719 34.5732 34.7636 37.1306 39.3081 40.0250 41.0956 42.0946 44.8336 45.6198 47.8208 52.8245 54.9970 58.1459 58.5067 59.3758 62.2042 65.3019 66.1778 76.3757 76.9198 77.5078 79.1112 83.4505 83.5925 84.5646 85.6460 86.2121 87.2785 88.1050 89.7297 90.9725 92.4197 95.1974 98.2289 98.5257 99.6900 101.5148 101.9980 102.9766 104.0974 106.7086 108.0272 108.5177 110.6191 111.4507 112.6271 115.7675 115.9087 117.9003 119.3462 120.8969 121.0718 122.3412 124.9082 126.4519 129.2380 132.1247 134.2024 136.0361 139.7247 143.2847 144.8650 146.4338 147.8879 150.8065 151.1641 153.1214 154.1142 158.8797 161.2777 165.9140 168.4148 174.9042 176.4387 190.6116 194.1250 196.1774 197.2116 200.3672 204.4790 214.7989 215.7627 669.2632 1234.7267 -0.0000000 0 1 2 3 4 5 C H H H O H 0.040655 0.066650 0.055214 0.055183 -0.434177 0.216474 0 1 2 3 4 5 C H H H O H -0.046163 0.002035 -0.011227 -0.011219 0.210224 -0.143649 0 1 2 3 4 5 C H H H O H 5.9593 0.9333 0.9448 0.9448 8.4342 0.7835 6.0000 1.0000 1.0000 1.0000 8.0000 1.0000 0.0407 0.0667 0.0552 0.0552 -0.4342 0.2165 3.9328 0.9908 0.9880 0.9880 1.8992 1.0166 3.9328 0.9908 0.9880 0.9880 1.8992 1.0166 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.9974 1.0004 1.0004 0.9206 0.9992 0 1 0 2 0 3 0 4 4 5 -115.094924098 -115.540994579 0.008504978 DLPNO BASED -0.014053633 -0.460124115 -115.540994579 -115.555048212 -115.555048212430 -0.54988 0.22496 -0.32492 2.11574 -1.74112 0.37463 -0.63578 0.13240 -0.50338 0.70661 1.79607