Orca 5.0.3 RELEASE 1 2 3 11s6p2d1f 5s1p 11s6p2d1f 5s3p2d1f 3s1p 5s3p2d1f 0 1 2 3 4 5 C C H H O O 1 1 2 2 3 3 56.0202 AuxInfo=1/0/N:1,2,5,6/CRV:2.3,3.1/rA:6nCC3HHO1O/rB:s1;s1;s1;s2;s1s2;/rC:5.1029,8.0493,-3.0528;5.8848,6.8294,-2.9369;5.3945,8.9534,-2.513;4.366,8.1671,-3.8508;6.79,6.0974,-3.2025;4.8112,6.8582,-2.1287; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 0.804000 XMuePBE 0.219520 Correlation PBE PBE beta parameter CBetaPBE 0.066725 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.250000 ScalDFX 0.750000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF NL short-range parameter 6.900000 RI-approximation to the Coulomb term is turned on functions 218 RIJ-COSX (HFX calculated with COS-X)) on IntName h2ccoo HFTyp RHF Charge 0 Mult 1 NEL 30 Dim 136 ENuc 109.2923624308 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) 5.000e-05 Converg. threshold II (energy diff.) 1.000e-06 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-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolG 5.000e-05 TolX 5.000e-05 TolErr 1.000e-06 Smallest eigenvalue 2.480e-04 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.004 sec Total time needed 0.010 sec 0 1 PBE0 D3BJ def2-TZVP pal nproc=8 # this has to mach the SBATCH -n in the sbatch script maxcore 24000 #mega per CPU. it has to be 75% of the memory of a CPU 56.0202 AuxInfo=1/0/N:1,2,5,6/CRV:2.3,3.1/rA:6nCC3HHO1O/rB:s1;s1;s1;s2;s1s2;/rC:5.1029,8.0493,-3.0528;5.8848,6.8294,-2.9369;5.3945,8.9534,-2.513;4.366,8.1671,-3.8508;6.79,6.0974,-3.2025;4.8112,6.8582,-2.1287; -227.65369241 109.29236243 -336.94605484 -526.65226474 189.70620990 -454.25506888 226.60137646 2.00464391 15.000000086359 15.000000086359 30.000000172718 -20.594482501719 -1.007705737304 -21.602188239023 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 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 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 0.0000 -524.6872 -523.2523 -282.5211 -280.9281 -31.8678 -29.6760 -20.3761 -16.7514 -14.9678 -14.1739 -13.3420 -11.6040 -11.3960 -9.5848 -8.3615 -0.2700 0.2189 1.2655 2.8125 3.3399 4.0205 5.2991 6.2339 6.4264 7.5418 7.6835 8.2272 9.4761 9.6323 11.5476 11.6038 11.8374 12.6171 12.8431 15.1886 15.6737 16.9970 18.1262 18.3757 21.0122 21.6685 22.1164 23.3169 24.3326 25.4269 26.2595 28.5478 30.5797 33.2036 34.2079 37.5872 37.8149 38.9264 39.7622 41.7806 42.0791 42.7177 42.8216 45.4303 47.0373 49.9970 50.3168 51.4211 52.9208 53.9328 56.1452 56.7584 57.9052 59.9031 60.2284 62.9175 64.6502 66.0156 66.1281 69.2252 69.9481 70.7143 72.3485 73.7301 76.0489 76.3314 78.2526 79.1371 80.3394 80.7286 82.0047 83.6456 84.1543 84.1913 84.8221 88.7392 88.9839 91.5167 92.5502 93.3141 93.9962 94.7757 101.2787 101.4698 102.8676 110.5716 110.5811 113.0647 115.0586 119.5229 121.6714 129.4265 133.0876 139.9011 140.5455 142.6694 144.9307 147.9041 150.0907 150.7219 156.8618 160.6622 162.1294 163.6181 172.3580 173.1484 174.3109 175.8520 177.4027 177.7151 183.0775 183.3338 186.6511 187.1656 190.7913 194.8976 197.9938 604.9438 638.7681 1193.6110 1196.5705 0.0000000 0 1 2 3 4 5 C C H H O O -0.129605 0.306970 0.154528 0.154538 -0.263181 -0.223250 0 1 2 3 4 5 C C H H O O -0.159933 -0.467389 0.133631 0.133631 0.142338 0.217722 0 1 2 3 4 5 C C H H O O 6.1296 5.6930 0.8455 0.8455 8.2632 8.2233 6.0000 6.0000 1.0000 1.0000 8.0000 8.0000 -0.1296 0.3070 0.1545 0.1545 -0.2632 -0.2233 3.8350 4.3190 0.9573 0.9573 2.2357 2.1425 3.8350 4.3190 0.9573 0.9573 2.2357 2.1425 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 1.0371 0.9342 0.9343 0.8982 2.1175 1.1442 0 1 0 2 0 3 0 5 1 4 1 5 -0.002347055 -227.656039466942 -1.42396 0.84269 -0.58126 3.01100 -1.86002 1.15097 -0.67488 0.44531 -0.22957 1.30970 3.32899