Orca 5.0.4 RELEASE 1 2 3 4 5 8s4p1d 8s4p1d 14s10p6d 8s4p1d 4s 4s2p1d 4s2p1d 5s4p3d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C N Se N C C O H H H H H H H H H H 1 2 3 2 1 1 4 5 5 5 5 5 5 5 5 5 5 159.0049 AuxInfo=1/0/N:1,5,6,2,4,7,3/E:(2,3)/CRV:6.1,7.3/rA:17nCNSe3NCCO1HHHHHHHHHH/rB:s1;s2;s3;s4;s4;s3;s1;s1;s1;s2;s5;s5;s5;s6;s6;s6;/rC:2.0621,.4657,1.1253;1.8541,-.2838,-.1052;.5731,.3479,-1.2506;-.7773,-.1305,-.072;-1.0689,-1.5482,-.0682;-1.9589,.7046,-.1138;.5422,1.9577,-1.189;1.124,.52,1.6734;2.7763,-.0787,1.7425;2.4329,1.4823,.9735;2.7208,-.4241,-.6135;-1.6368,-1.7901,.8325;-1.6599,-1.8852,-.931;-.1471,-2.1281,-.027;-2.6403,.4736,-.9442;-1.6816,1.7545,-.1734;-2.5147,.5621,.8158; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 462 RIJ-ON(X) (HFX calculated with O(N)) on functions 462 RIJ-COSX (HFX calculated with COS-X)) on IntName C3H10N2OSe_opt_orca HFTyp RHF Charge 0 Mult 1 NEL 84 Dim 142 ENuc 630.4061214592 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 COSX micro iterations for RIJONX calc off 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 0 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 9.366e-03 Time for diagonalization 0.003 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 0.006 sec Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 462 RIJ-ON(X) (HFX calculated with O(N)) on functions 462 RIJ-COSX (HFX calculated with COS-X)) on IntName C3H10N2OSe_opt_orca HFTyp RHF Charge 0 Mult 1 NEL 84 Dim 142 ENuc 630.3886855191 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 COSX micro iterations for RIJONX calc off 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 0 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 9.378e-03 Time for diagonalization 0.003 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 0.006 sec 6 7 34 7 6 6 8 1 1 1 1 1 1 1 1 1 1 159.0049 AuxInfo=1/0/N:1,5,6,2,4,7,3/E:(2,3)/CRV:6.1,7.3/rA:17nCNSe3NCCO1HHHHHHHHHH/rB:s1;s2;s3;s4;s4;s3;s1;s1;s1;s2;s5;s5;s5;s6;s6;s6;/rC:2.0621,.4657,1.1253;1.8541,-.2838,-.1052;.5731,.3479,-1.2506;-.7773,-.1305,-.072;-1.0689,-1.5482,-.0682;-1.9589,.7046,-.1138;.5422,1.9577,-1.189;1.124,.52,1.6734;2.7763,-.0787,1.7425;2.4329,1.4823,.9735;2.7208,-.4241,-.6135;-1.6368,-1.7901,.8325;-1.6599,-1.8852,-.931;-.1471,-2.1281,-.027;-2.6403,.4736,-.9442;-1.6816,1.7545,-.1734;-2.5147,.5621,.8158; 0 1 Opt RIJCOSX PBEh-3c output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 8 159.0049 AuxInfo=1/0/N:1,5,6,2,4,7,3/E:(2,3)/CRV:6.1,7.3/rA:17nCNSe3NCCO1HHHHHHHHHH/rB:s1;s2;s3;s4;s4;s3;s1;s1;s1;s2;s5;s5;s5;s6;s6;s6;/rC:2.0627,.4692,1.1253;1.855,-.2833,-.1036;.5734,.3453,-1.2502;-.7767,-.133,-.071;-1.0713,-1.5503,-.0704;-1.9568,.7044,-.1118;.5403,1.9551,-1.1914;1.1245,.5253,1.673;2.7762,-.0745,1.7441;2.4344,1.4851,.9717;2.7215,-.4254,-.6115;-1.6403,-1.7926,.8295;-1.6625,-1.8841,-.9342;-.1508,-2.1322,-.0297;-2.638,.4766,-.9434;-1.6779,1.7539,-.1683;-2.5137,.5605,.8169; -2704.777214207677 -2704.777212824929 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C N Se N C C O H H H H H H H H H H -0.283657 -0.448347 0.824606 -0.323870 -0.276103 -0.277282 -0.573910 0.138502 0.126000 0.117764 0.237850 0.128152 0.102572 0.134276 0.100344 0.147161 0.125943 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C N Se N C C O H H H H H H H H H H 6.5082 7.7325 32.8981 7.5567 6.5023 6.5102 8.6969 0.7501 0.7772 0.7725 0.6511 0.7705 0.8032 0.7558 0.8099 0.7298 0.7749 6.0000 7.0000 34.0000 7.0000 6.0000 6.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.5082 -0.7325 1.1019 -0.5567 -0.5023 -0.5102 -0.6969 0.2499 0.2228 0.2275 0.3489 0.2295 0.1968 0.2442 0.1901 0.2702 0.2251 3.7147 2.8077 3.5185 2.8942 3.6961 3.6916 1.8603 0.9107 0.9109 0.9026 0.8386 0.9075 0.9098 0.9147 0.9120 0.9120 0.9076 3.7147 2.8077 3.5185 2.8942 3.6961 3.6916 1.8603 0.9107 0.9109 0.9026 0.8386 0.9075 0.9098 0.9147 0.9120 0.9120 0.9076 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.9508 0.9068 0.9206 0.9089 0.9331 0.8285 0.8726 1.6403 0.9683 0.9656 0.9133 0.9077 0.9118 0.9102 0.8981 0.9137 0 1 0 7 0 8 0 9 1 2 1 10 2 3 2 6 3 4 3 5 4 11 4 12 4 13 5 14 5 15 5 16 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C N Se N C C O H H H H H H H H H H -0.508172 -0.732525 1.101928 -0.556710 -0.502319 -0.510207 -0.696901 0.249945 0.222771 0.227530 0.348866 0.229497 0.196791 0.244164 0.190095 0.270195 0.225052 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -12397.6089 -1600.6790 -1435.8538 -1435.8471 -1435.7966 -529.2330 -398.6962 -398.6700 -284.7350 -284.5664 -284.5463 -223.4860 -166.0074 -165.9930 -165.8250 -64.1489 -64.1279 -63.9942 -63.9465 -63.9063 -29.6724 -27.4479 -26.9092 -21.7421 -21.3120 -19.9243 -17.8015 -15.2614 -14.9070 -14.1462 -14.0537 -13.4843 -12.9938 -12.2912 -11.8011 -11.6474 -11.4381 -11.0927 -9.2715 -8.6356 -8.0855 -7.2376 0.8977 1.8400 3.0120 3.7363 4.4199 5.2212 5.4105 5.4917 5.8980 6.1157 6.2514 6.3013 6.5129 6.8211 6.9674 7.4115 9.7003 11.7504 12.4720 13.2046 13.7050 13.8609 14.3395 14.8831 15.1662 15.8302 16.4431 17.3467 18.1520 18.9068 19.8228 20.9512 21.1743 23.0057 24.6251 25.0318 25.7516 26.1447 26.8780 27.4464 27.5683 27.9786 28.2289 28.3723 28.6517 29.0739 29.9137 30.1564 30.8276 31.1089 32.0941 33.1564 33.7587 34.2356 34.7380 38.0654 41.2077 41.3286 41.7737 44.0238 45.8853 46.5443 51.3377 51.7279 52.0627 52.7504 54.2706 54.8934 55.2705 55.9779 56.7943 57.2894 57.7805 58.6049 59.0333 60.6164 61.4526 61.9481 63.3227 63.9451 65.9282 66.1460 66.3457 68.7227 69.2386 70.0830 73.1079 73.8807 76.5960 89.8153 90.4108 92.4207 94.4456 97.1623 372.9963 374.3611 376.4272 521.6362 524.0400 696.8749 159.0049 AuxInfo=1/0/N:1,5,6,2,4,7,3/E:(2,3)/CRV:6.1,7.3/rA:17nCNSe3NCCO1HHHHHHHHHH/rB:s1;s2;s3;s4;s4;s3;s1;s1;s1;s2;s5;s5;s5;s6;s6;s6;/rC:2.0629,.4662,1.1246;1.8549,-.2827,-.1066;.5717,.3485,-1.2503;-.7767,-.1304,-.0688;-1.0688,-1.5483,-.067;-1.9588,.7044,-.1138;.5398,1.958,-1.1902;1.1246,.5221,1.6721;2.7752,-.0808,1.742;2.4365,1.482,.9746;2.7209,-.4248,-.6153;-1.6401,-1.79,.8316;-1.6572,-1.8845,-.9318;-.1475,-2.1286,-.0227;-2.637,.4747,-.9472;-1.6826,1.7547,-.1695;-2.5181,.5594,.8133; -2704.80559369 630.40612146 -3335.21171515 -5010.65961631 1675.44790116 -5405.63722530 2700.83163161 2.00147138 41.999991584655 41.999991584655 83.999983169310 -71.023311144552 -4.326203759796 -75.349514904348 -0.008810801 -0.008809035 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -12397.6070 -1600.6772 -1435.8520 -1435.8453 -1435.7948 -529.2336 -398.6987 -398.6691 -284.7355 -284.5664 -284.5468 -223.4843 -166.0057 -165.9911 -165.8234 -64.1471 -64.1262 -63.9926 -63.9448 -63.9047 -29.6738 -27.4475 -26.9049 -21.7396 -21.3094 -19.9242 -17.8031 -15.2603 -14.9049 -14.1437 -14.0535 -13.4830 -12.9923 -12.2918 -11.8008 -11.6468 -11.4378 -11.0932 -9.2715 -8.6382 -8.0848 -7.2392 0.8959 1.8458 3.0089 3.7380 4.4209 5.2199 5.4098 5.4890 5.8988 6.1138 6.2495 6.2986 6.5121 6.8254 6.9675 7.4090 9.7002 11.7509 12.4743 13.2064 13.7086 13.8616 14.3366 14.8781 15.1689 15.8257 16.4455 17.3479 18.1551 18.9179 19.8155 20.9608 21.1834 23.0069 24.6196 25.0301 25.7492 26.1430 26.8828 27.4456 27.5675 27.9790 28.2263 28.3709 28.6480 29.0724 29.9091 30.1569 30.8435 31.1064 32.0894 33.1503 33.7627 34.2331 34.7262 38.0689 41.2045 41.3292 41.7765 44.0152 45.8972 46.5355 51.3303 51.7158 52.0616 52.7512 54.2578 54.8968 55.2731 55.9845 56.7855 57.2758 57.7662 58.5928 59.0377 60.6094 61.4564 61.9487 63.3183 63.9439 65.9289 66.1558 66.3342 68.7287 69.2290 70.0884 73.0968 73.8748 76.5955 89.8115 90.4153 92.4236 94.4475 97.1740 372.9956 374.3588 376.4307 521.6289 524.0408 696.8784 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C N Se N C C O H H H H H H H H H H -0.507944 -0.732883 1.101692 -0.556332 -0.502541 -0.510620 -0.696789 0.250099 0.222693 0.227410 0.348972 0.229571 0.196763 0.244285 0.190165 0.270318 0.225143 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C N Se N C C O H H H H H H H H H H -0.283576 -0.448459 0.824442 -0.323870 -0.276195 -0.277437 -0.573634 0.138582 0.125971 0.117694 0.237878 0.128207 0.102566 0.134301 0.100377 0.147154 0.125996 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C N Se N C C O H H H H H H H H H H 6.5079 7.7329 32.8983 7.5563 6.5025 6.5106 8.6968 0.7499 0.7773 0.7726 0.6510 0.7704 0.8032 0.7557 0.8098 0.7297 0.7749 6.0000 7.0000 34.0000 7.0000 6.0000 6.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.5079 -0.7329 1.1017 -0.5563 -0.5025 -0.5106 -0.6968 0.2501 0.2227 0.2274 0.3490 0.2296 0.1968 0.2443 0.1902 0.2703 0.2251 3.7145 2.8077 3.5184 2.8940 3.6961 3.6916 1.8606 0.9107 0.9109 0.9026 0.8386 0.9075 0.9099 0.9147 0.9120 0.9118 0.9077 3.7145 2.8077 3.5184 2.8940 3.6961 3.6916 1.8606 0.9107 0.9109 0.9026 0.8386 0.9075 0.9099 0.9147 0.9120 0.9118 0.9077 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9507 0.9067 0.9207 0.9089 0.9331 0.8284 0.8724 1.6406 0.9683 0.9655 0.9133 0.9077 0.9118 0.9102 0.8981 0.9138 0 1 0 7 0 8 0 9 1 2 1 10 2 3 2 6 3 4 3 5 4 11 4 12 4 13 5 14 5 15 5 16 -0.008810363 -2704.777217257635 -6.72557 6.81602 0.09045 -4.73621 3.59839 -1.13782 15.43428 -15.20529 0.22899 1.16415 2.95903