Orca 5.0.4 RELEASE 1 2 22s7p4d3f2g 7s4p3d2f 6s5p4d3f2g 5s4p3d2f 0 1 C H 1 2 12.0107 AuxInfo=1/0/N:1/CRV:1.1/rA:2nC1H/rB:s1;/rC:.0892,0,0;-1.0625,0,0; Method Hartree-Fock(GTOs) IntName CH_sp_orca HFTyp RHF Charge -1 Mult 1 NEL 8 Dim 126 ENuc 2.7569109582 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) 1.000e-05 Converg. threshold II (energy diff.) 1.000e-08 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 250 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 1 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 Smallest eigenvalue 7.291e-05 Time for diagonalization 0.002 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.001 sec Total time needed 0.003 sec 6 1 12.0107 AuxInfo=1/0/N:1/CRV:1.1/rA:2nC1H/rB:s1;/rC:.0892,0,0;-1.0625,0,0; -1 1 SP CCSD(T) aug-cc-pVQZ aug-cc-pVQZ/C TightSCF NoFrozenCore output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 2 -0.99682 0.48542 -0.51140 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.51140 1.29987 0 1 C H -0.012754 -0.987246 0 1 C H 7.1430 0.8570 6.0000 1.0000 -1.1430 0.1430 1.0519 1.0519 1.0519 1.0519 0.0000 0.0000 1.0519 0 1 -1.0000000 0 1 C H -1.142998 0.142998 12.0107 AuxInfo=1/0/N:1/CRV:1.1/rA:2nC1H/rB:s1;/rC:.0892,0,0;-1.0625,0,0; -38.23299208 2.75691096 -40.98990304 -58.53224996 17.54234692 -76.42671510 38.19372302 2.00102815 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 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 0.0000 -299.7154 -14.3967 -4.4407 -0.4675 3.9613 5.6215 6.1389 6.6471 7.7980 8.8862 10.2094 10.9878 11.0680 11.6004 11.6243 12.3477 12.6898 12.7616 14.5910 17.3065 19.2718 19.5535 21.5494 23.1740 23.5008 24.3718 24.3728 25.9877 27.1805 27.2773 27.2806 28.2818 28.3823 28.8888 29.3849 30.3829 31.1720 31.5789 31.6995 31.7755 36.2480 41.3717 41.7903 45.4625 52.0617 52.0667 53.2025 53.6228 53.7530 58.3423 59.3145 59.3792 59.9544 60.8502 65.2909 65.6019 65.6046 66.1735 66.1857 66.9341 67.6276 69.5935 69.7524 69.9839 70.0051 70.3755 71.7602 72.6728 72.6844 73.0439 73.1138 73.3241 73.9672 79.5166 80.3295 86.3350 93.8405 100.8099 101.5893 102.6149 102.6559 116.8293 118.9097 119.0420 119.9688 167.2052 167.3198 167.9475 169.0086 169.4293 169.5791 170.2536 170.2572 171.5834 175.9370 176.9909 178.1223 179.3915 182.3691 182.4130 184.4436 185.2128 185.2210 187.6561 187.8961 188.2231 191.4894 191.4896 203.9002 204.8592 205.9816 214.3301 214.3336 230.7561 231.2506 233.2833 249.1652 249.1772 253.6800 261.2910 261.7764 273.1093 273.8892 286.7504 333.4599 628.8227 -38.232992078 -0.207827835 -38.440819913 0.011455004 -0.009715832 -0.217543668 -38.440819913 -38.450535746 -1.0000000 0 1 C H -1.145940 0.145940 0 1 C H -0.037133 -0.962867 0 1 C H 7.1459 0.8541 6.0000 1.0000 -1.1459 0.1459 1.8791 1.0846 0.9817 0.9817 0.8973 0.1028 0.9817 0 1 -38.450535745583 -0.99682 0.55096 -0.44586 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.44586 1.13329 MDCI