Orca 5.0.4 RELEASE 1 2 18s5p2d1f 5s2p1d 4s3p2d1f 3s2p1d 0 1 2 3 C H H H 1 2 2 2 12.0107 AuxInfo=1/0/N:1/CRV:1.3/rA:4nC3HHH/rB:s1;s1;s1;/rC:-5.5188,1.9817,0;-4.6649,2.2841,0;-6.0916,1.572,.7146;-6.0916,2.0214,-.974; Method Hartree-Fock(GTOs) RI-approximation to the Coulomb term is turned on functions 82 RIJ-COSX (HFX calculated with COS-X)) on IntName CH3_opt_orca HFTyp UHF Charge 0 Mult 2 NEL 9 Dim 72 ENuc 10.3866085435 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 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 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 TolErr 5.000e-07 Smallest eigenvalue 1.204e-03 Time for diagonalization 0.001 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 0.002 sec Method Hartree-Fock(GTOs) RI-approximation to the Coulomb term is turned on functions 82 RIJ-COSX (HFX calculated with COS-X)) on IntName CH3_opt_orca HFTyp UHF Charge 0 Mult 2 NEL 9 Dim 72 ENuc 9.7522611099 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) 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 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 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 TolErr 5.000e-07 Smallest eigenvalue 2.060e-03 Time for diagonalization 0.001 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 0.002 sec 6 1 1 1 12.0107 AuxInfo=1/0/N:1/CRV:1.3/rA:4nC3HHH/rB:s1;s1;s1;/rC:-5.5188,1.9817,0;-4.6649,2.2841,0;-6.0916,1.572,.7146;-6.0916,2.0214,-.974; 0 2 Opt RIJCOSX NoFrozenCore MP2 cc-pVtz cc-pVtz/C output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 4 12.0107 AuxInfo=1/0/N:1/CRV:1.3/rA:4nC3HHH/rB:s1;s1;s1;/rC:-5.5566,1.974,-.0277;-4.5751,2.32,-.0104;-6.1398,1.5462,.7467;-6.0954,2.0189,-.968; 12.0107 AuxInfo=1/0/N:1/CRV:1.3/rA:4nC3HHH/rB:s1;s1;s1;/rC:-5.571,1.9707,-.0421;-4.5705,2.3202,-.0026;-6.1325,1.5453,.7629;-6.0929,2.0231,-.9776; 12.0107 AuxInfo=1/0/N:1/CRV:1.3/rA:4nC3HHH/rB:s1;s1;s1;/rC:-5.5883,1.9661,-.0581;-4.5716,2.3157,.016;-6.1115,1.5486,.7824;-6.0955,2.0289,-.9997; 12.0107 AuxInfo=1/0/N:1/CRV:1.3/rA:4nC3HHH/rB:s1;s1;s1;/rC:-5.5923,1.9649,-.0625;-4.5766,2.3124,.0225;-6.1023,1.5514,.7853;-6.0957,2.0304,-1.0047; 12.0107 AuxInfo=1/0/N:1/CRV:1.3/rA:4nC3HHH/rB:s1;s1;s1;/rC:-5.593,1.9646,-.0644;-4.5814,2.3099,.0262;-6.0966,1.5535,.7861;-6.096,2.0312,-1.0073; 12.0107 AuxInfo=1/0/N:1/CRV:1.3/rA:4nC3HHH/rB:s1;s1;s1;/rC:-5.5923,1.9647,-.0646;-4.5824,2.3095,.0264;-6.0962,1.5538,.7858;-6.096,2.0312,-1.0071; 0.00069 -0.00063 0.00006 0.00009 -0.00008 0.00002 -0.00073 0.00065 -0.00008 0.00010 0.00025 0.00069 -0.00063 0.00006 0.00009 -0.00008 0.00002 -0.00073 0.00065 -0.00008 0.00010 0.00026 MP2 UNRELAXED -39.716296520112 -39.747844327926 -39.749781481814 -39.750780459625 -39.750891481841 -39.750928681777 -39.750932133238 0 1 2 3 C H H H 0.330420 -0.195051 -0.106447 -0.028922 0.816430 0.096506 0.062375 0.024690 0 1 2 3 C H H H 0.329826 -0.194393 -0.106184 -0.029250 0.815707 0.096279 0.062602 0.025412 0 1 2 3 C H H H 0.319856 -0.193408 -0.103562 -0.022886 0.798648 0.096775 0.067339 0.037238 0 1 2 3 C H H H 0.234747 -0.078263 -0.078245 -0.078239 0.866899 0.044372 0.044397 0.044332 0 1 2 3 C H H H 0.234078 -0.078040 -0.078022 -0.078017 0.865459 0.044851 0.044877 0.044813 0 1 2 3 C H H H 6.4148 0.8009 0.8616 0.9227 6.0000 1.0000 1.0000 1.0000 -0.4148 0.1991 0.1384 0.0773 3.8473 0.9553 0.9758 0.9853 2.9018 0.9523 0.9709 0.9777 0.9455 0.0030 0.0049 0.0076 0.9469 0.9694 0.9855 0 1 0 2 0 3 0 1 2 3 C H H H 6.4155 0.8014 0.8613 0.9218 6.0000 1.0000 1.0000 1.0000 -0.4155 0.1986 0.1387 0.0782 3.9466 0.9666 0.9869 0.9968 2.8004 0.9229 0.9368 0.9368 1.1462 0.0437 0.0501 0.0601 0.9188 0.9363 0.9453 0 1 0 2 0 3 0 1 2 3 C H H H 6.4692 0.7888 0.8436 0.8984 6.0000 1.0000 1.0000 1.0000 -0.4692 0.2112 0.1564 0.1016 3.9286 0.9667 0.9855 0.9957 2.7993 0.9248 0.9388 0.9417 1.1293 0.0419 0.0467 0.0540 0.9175 0.9352 0.9465 0 1 0 2 0 3 0 1 2 3 C H H H 6.3762 0.8749 0.8737 0.8751 6.0000 1.0000 1.0000 1.0000 -0.3762 0.1251 0.1263 0.1249 3.8705 0.9800 0.9795 0.9803 2.9124 0.9740 0.9735 0.9743 0.9581 0.0060 0.0060 0.0060 0.9709 0.9703 0.9712 0 1 0 2 0 3 0 1 2 3 C H H H 6.3780 0.8743 0.8731 0.8746 6.0000 1.0000 1.0000 1.0000 -0.3780 0.1257 0.1269 0.1254 3.9707 0.9906 0.9900 0.9909 2.8031 0.9364 0.9359 0.9367 1.1676 0.0542 0.0541 0.0542 0.9345 0.9339 0.9347 0 1 0 2 0 3 0.0000000 1.0000000 0 1 2 3 C H H H -0.414804 0.199150 0.138402 0.077252 1.164670 -0.032661 -0.054753 -0.077256 0.0000000 0 1 2 3 C H H H -0.415522 0.198599 0.138705 0.078218 1.160215 -0.031677 -0.053288 -0.075250 0.0000000 0 1 2 3 C H H H -0.469218 0.211196 0.156389 0.101633 1.085666 -0.016855 -0.029919 -0.038893 -0.0000000 1.0000000 0 1 2 3 C H H H -0.376234 0.125086 0.126291 0.124857 1.193414 -0.064436 -0.064446 -0.064532 -0.0000000 0 1 2 3 C H H H -0.377958 0.125664 0.126857 0.125437 1.188218 -0.062704 -0.062716 -0.062798 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 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -305.0671 -26.6092 -17.7063 -15.0697 -10.4908 4.2205 5.9838 6.1778 9.8660 10.7146 11.9358 13.5963 16.9539 18.2460 20.2025 20.2275 20.2586 28.6664 29.2761 29.9586 30.9381 32.2845 33.4903 36.3779 38.4706 39.8965 41.8751 44.1073 54.6806 64.0940 64.6177 66.6835 69.6937 76.8920 78.4543 79.8836 80.2939 86.1000 86.8432 87.0620 87.8261 87.9070 88.5644 89.3545 96.8197 98.6872 100.1826 103.7006 107.5039 108.2230 108.6434 112.3364 114.5053 115.4544 115.9354 119.1013 121.9731 123.7781 125.1283 135.5324 139.0008 147.7710 148.2642 150.3568 151.2493 156.9425 157.4950 166.0331 171.3926 172.6224 192.6855 400.6609 UP 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 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -304.4701 -24.2063 -17.2915 -14.6576 3.3002 4.4546 6.0638 6.3109 9.9582 10.8279 14.8329 15.2373 17.4220 18.7984 20.4924 21.5758 21.7366 28.6670 30.0168 30.4805 31.1206 32.9284 34.1281 36.9539 38.6357 40.0178 42.0549 44.3300 55.1993 64.8924 66.6674 66.9544 70.2157 77.7314 78.9912 81.0760 81.4182 86.2433 87.5831 87.7125 88.8316 88.9036 89.3190 90.4647 96.9267 98.9078 100.2545 103.6990 107.6572 108.3946 108.8276 112.3427 114.5549 115.4528 116.0153 119.1422 122.0751 124.0497 125.3581 135.8617 139.0954 147.8261 148.3301 150.8045 151.4254 157.4247 157.7579 166.1549 171.6024 172.7639 192.7676 401.0903 DOWN 12.0107 AuxInfo=1/0/N:1/CRV:1.3/rA:4nC3HHH/rB:s1;s1;s1;/rC:-5.592,1.9648,-.0646;-4.5824,2.3095,.0265;-6.0964,1.5538,.7856;-6.0962,2.0311,-1.0069; -39.54224358 10.38660854 -49.92885213 -72.82594934 22.89709722 -79.45355559 39.91131201 1.99075279 0.759904 0.5 0.750000 0.009904 0.761120 0.5 0.750000 0.011120 -39.747844328 0.761290 0.5 0.750000 0.011290 0.761532 0.5 0.750000 0.011532 0.761468 0.5 0.750000 0.011468 0.761389 0.5 0.750000 0.011389 0.761364 0.5 0.750000 0.011364 0.761363 0.5 0.750000 0.011363 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 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -305.5908 -25.8494 -15.8539 -15.8470 -10.4587 4.1054 6.0636 6.0654 10.2388 10.2448 11.9898 13.3425 16.9780 18.1924 18.1986 19.9599 19.9655 28.1459 29.0926 29.7682 29.7763 31.6241 34.5271 34.5375 39.2675 39.2710 42.2217 42.2261 49.7858 64.3920 64.8122 69.0085 69.0115 77.2818 77.2864 79.2712 79.2796 86.2184 87.0789 87.6390 87.9419 87.9545 88.9842 89.0055 95.2715 96.6612 100.6892 100.6963 106.6840 106.6949 108.0562 108.0649 113.6563 114.9643 115.4216 116.6371 116.6439 120.4043 120.4181 136.3530 141.7097 141.7458 142.7510 142.8447 142.8691 144.9784 144.9911 161.8009 164.1933 164.2309 179.8465 366.2878 UP 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 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -304.9713 -23.3839 -15.4664 -15.4591 3.3208 4.3758 6.1830 6.1850 10.3191 10.3251 14.6154 15.3428 17.6928 18.4544 18.4600 21.3287 21.3330 28.0710 29.9206 29.9290 30.3712 32.1965 35.1850 35.1972 39.3873 39.3911 42.3941 42.3983 50.2534 65.0722 67.0158 69.4338 69.4378 77.8977 77.9027 80.3439 80.3536 86.2715 88.1606 88.2840 88.2950 89.4740 90.0359 90.0517 95.3520 96.8353 100.7148 100.7222 106.8002 106.8112 108.3108 108.3198 113.5821 115.0004 115.4783 116.5695 116.5765 120.5676 120.5818 136.6177 141.8167 141.8542 142.9060 142.9281 142.9584 145.5250 145.5378 162.0096 164.3151 164.3528 179.9310 366.7691 DOWN -0.0000000 0 1 2 3 C H H H -0.437821 0.145626 0.146825 0.145369 1.101944 -0.033953 -0.033978 -0.034013 0 1 2 3 C H H H 0.222846 -0.074291 -0.074279 -0.074276 0.843161 0.052278 0.052301 0.052259 0 1 2 3 C H H H 6.4378 0.8544 0.8532 0.8546 6.0000 1.0000 1.0000 1.0000 -0.4378 0.1456 0.1468 0.1454 3.9520 0.9888 0.9882 0.9891 2.8029 0.9391 0.9385 0.9394 1.1490 0.0497 0.0497 0.0497 0.9345 0.9338 0.9347 0 1 0 2 0 3 -39.750932734383 0.00069 -0.00058 0.00010 0.00009 -0.00002 0.00007 -0.00073 0.00068 -0.00005 0.00014 0.00035 MP2 RELAXED