Orca 5.0.4 RELEASE 1 2 3 4 5 8s4p1d 14s10p6d 8s4p1d 8s4p1d 4s 4s2p1d 5s4p3d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 N Se F F N C C C C H H H H H H 1 2 3 3 1 4 4 4 4 5 5 5 5 5 5 193.01300639999994 AuxInfo=1/0/N:7,8,6,9,3,4,1,5,2/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3/rA:15nNSeFFNC3C3C3C3HHHHHH/rB:s1;s2;s2;s2;s5;s6;s7;s5s8;s1;s1;s6;s7;s8;s9;/rC:-2.4603,-.7057,.2794;-1.6374,.7916,-.2592;-1.66,.0385,-1.899;-1.5816,1.2488,1.4892;.125,.3292,-.114;1.0604,1.0629,.5862;2.2695,.4654,.4047;2.0679,-.6717,-.4244;.7447,-.7274,-.7398;-2.8847,-.6265,1.193;-3.0537,-1.1251,-.4218;.7934,1.9328,1.1597;3.2013,.8005,.8299;2.8157,-1.3768,-.7484;.1996,-1.4366,-1.3356; 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 516 RIJ-ON(X) (HFX calculated with O(N)) on functions 516 RIJ-COSX (HFX calculated with COS-X)) on IntName C4F2H6N2Se_opt_orca HFTyp RHF Charge 0 Mult 1 NEL 96 Dim 164 ENuc 829.0684197923 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 8.794e-04 Time for diagonalization 0.004 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 516 RIJ-ON(X) (HFX calculated with O(N)) on functions 516 RIJ-COSX (HFX calculated with COS-X)) on IntName C4F2H6N2Se_opt_orca HFTyp RHF Charge 0 Mult 1 NEL 96 Dim 164 ENuc 829.0562525595 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 8.794e-04 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 0.003 sec Total time needed 0.006 sec 7 34 9 9 7 6 6 6 6 1 1 1 1 1 1 193.01300639999994 AuxInfo=1/0/N:7,8,6,9,3,4,1,5,2/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3/rA:15nNSeFFNC3C3C3C3HHHHHH/rB:s1;s2;s2;s2;s5;s6;s7;s5s8;s1;s1;s6;s7;s8;s9;/rC:-2.4603,-.7057,.2794;-1.6374,.7916,-.2592;-1.66,.0385,-1.899;-1.5816,1.2488,1.4892;.125,.3292,-.114;1.0604,1.0629,.5862;2.2695,.4654,.4047;2.0679,-.6717,-.4244;.7447,-.7274,-.7398;-2.8847,-.6265,1.193;-3.0537,-1.1251,-.4218;.7934,1.9328,1.1597;3.2013,.8005,.8299;2.8157,-1.3768,-.7484;.1996,-1.4366,-1.3356; 0 1 Opt RIJCOSX PBEh-3c output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 8 -2864.651142940263 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 N Se F F N C C C C H H H H H H -0.540773 1.034489 -0.410331 -0.415317 -0.144489 -0.115979 -0.189697 -0.189174 -0.107070 0.256412 0.255084 0.145071 0.137694 0.137549 0.146532 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 N Se F F N C C C C H H H H H H 7.8998 32.5490 9.5042 9.5074 7.6254 6.0151 6.3066 6.3074 5.9968 0.6190 0.6222 0.7385 0.7844 0.7848 0.7393 7.0000 34.0000 9.0000 9.0000 7.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.8998 1.4510 -0.5042 -0.5074 -0.6254 -0.0151 -0.3066 -0.3074 0.0032 0.3810 0.3778 0.2615 0.2156 0.2152 0.2607 2.7672 3.4290 0.8410 0.8351 3.2266 3.6739 3.8691 3.8653 3.6766 0.8408 0.8418 0.9005 0.9226 0.9227 0.9025 2.7672 3.4290 0.8410 0.8351 3.2266 3.6739 3.8691 3.8653 3.6766 0.8408 0.8418 0.9005 0.9226 0.9227 0.9025 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 1.0677 0.8065 0.8097 0.7035 0.7025 0.8619 1.0879 1.0877 1.5851 0.8974 1.3229 0.9276 1.5784 0.9278 0.8985 0 1 0 9 0 10 1 2 1 3 1 4 4 5 4 8 5 6 5 11 6 7 6 12 7 8 7 13 8 14 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 N Se F F N C C C C H H H H H H -0.899803 1.450960 -0.504187 -0.507432 -0.625403 -0.015149 -0.306557 -0.307354 0.003190 0.380962 0.377757 0.261477 0.215607 0.215203 0.260731 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 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 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 -12399.5550 -1602.4904 -1437.6937 -1437.6404 -1437.5978 -681.9026 -681.8111 -400.1373 -399.3450 -284.8372 -284.7868 -283.7868 -283.7720 -225.2355 -167.7779 -167.6983 -167.5367 -65.9318 -65.8382 -65.6980 -65.6689 -65.6053 -34.8388 -34.4568 -29.7855 -27.6478 -24.1715 -22.2169 -21.4249 -17.6724 -17.1648 -16.8265 -16.7795 -15.3430 -15.1454 -13.7625 -13.2904 -13.1969 -12.5623 -12.4987 -12.1574 -12.0638 -11.9664 -11.7511 -10.7497 -9.2927 -8.0345 -7.0226 0.0449 1.2856 1.7258 2.3439 3.1020 3.8976 4.8360 5.0252 6.0072 6.1848 6.3913 6.9111 7.2097 9.0356 9.8390 11.0306 11.7338 12.3984 12.9251 13.2688 13.8226 14.8063 15.3639 15.8059 15.8724 16.6519 16.8803 17.5298 18.2525 18.4724 18.6186 19.2559 20.8150 22.2835 22.9331 23.0929 23.3029 24.6644 24.8191 25.2541 25.6832 26.3160 26.5118 26.9802 27.1935 28.1414 28.4535 28.7248 30.4455 31.2829 33.0121 33.4389 34.2957 34.6369 34.6941 34.8630 35.0827 35.2796 36.1573 36.5347 37.0764 37.6977 38.7159 39.1757 40.0260 40.2075 40.4724 40.8906 41.8103 43.4377 43.6700 44.7914 45.0471 45.7123 47.0270 48.2311 50.1509 51.0432 52.4798 54.4366 56.4045 57.0482 57.8320 59.3017 60.2025 61.7112 62.3906 62.9444 63.6916 63.8010 65.0126 65.2576 66.2112 69.6929 71.4488 71.5864 73.5061 75.4217 78.1426 79.0720 82.2631 82.8714 84.9796 90.5383 91.7656 94.2789 94.9655 97.5050 364.5307 373.0430 381.6120 390.2919 519.1318 525.9105 886.1056 894.1875 193.01300639999994 AuxInfo=1/0/N:7,8,6,9,3,4,1,5,2/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3/rA:15nNSeFFNC3C3C3C3HHHHHH/rB:s1;s2;s2;s2;s5;s6;s7;s5s8;s1;s1;s6;s7;s8;s9;/rC:-2.4603,-.7055,.2797;-1.6376,.7918,-.2589;-1.6607,.0393,-1.899;-1.5811,1.2485,1.4894;.1251,.3297,-.1146;1.0604,1.0632,.5857;2.2695,.4652,.4049;2.0677,-.672,-.424;.7447,-.7271,-.7401;-2.8851,-.627,1.1931;-3.0525,-1.1261,-.4219;.7936,1.9334,1.1589;3.2012,.8001,.8304;2.8154,-1.3774,-.7476;.1996,-1.4362,-1.3361; -2864.68543990 829.06841979 -3693.75385969 -5629.57473445 1935.82087476 -5724.48136670 2859.79592680 2.00170974 48.000079616356 48.000079616356 96.000159232712 -79.848562955889 -4.940409506318 -84.788972462207 -0.008385803 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 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 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 -12399.5553 -1602.4906 -1437.6939 -1437.6406 -1437.5980 -681.9030 -681.8119 -400.1369 -399.3448 -284.8367 -284.7866 -283.7863 -283.7716 -225.2357 -167.7780 -167.6984 -167.5369 -65.9320 -65.8383 -65.6981 -65.6690 -65.6054 -34.8395 -34.4579 -29.7850 -27.6468 -24.1703 -22.2167 -21.4250 -17.6721 -17.1645 -16.8271 -16.7794 -15.3441 -15.1451 -13.7626 -13.2906 -13.1972 -12.5623 -12.4991 -12.1579 -12.0633 -11.9666 -11.7509 -10.7494 -9.2918 -8.0338 -7.0222 0.0453 1.2850 1.7241 2.3453 3.1021 3.8981 4.8361 5.0252 6.0076 6.1851 6.3913 6.9117 7.2093 9.0351 9.8388 11.0299 11.7339 12.3995 12.9237 13.2703 13.8221 14.8062 15.3639 15.8066 15.8726 16.6517 16.8804 17.5303 18.2531 18.4726 18.6182 19.2552 20.8149 22.2828 22.9298 23.0917 23.3038 24.6659 24.8196 25.2559 25.6824 26.3201 26.5121 26.9806 27.1908 28.1424 28.4521 28.7252 30.4457 31.2829 33.0115 33.4391 34.2953 34.6360 34.6934 34.8622 35.0826 35.2792 36.1571 36.5356 37.0806 37.6989 38.7155 39.1769 40.0264 40.2063 40.4700 40.8884 41.8104 43.4371 43.6707 44.7905 45.0473 45.7127 47.0249 48.2289 50.1480 51.0446 52.4800 54.4400 56.4057 57.0501 57.8316 59.3015 60.2059 61.7135 62.3887 62.9438 63.6914 63.8027 65.0129 65.2557 66.2100 69.6942 71.4499 71.5871 73.5071 75.4212 78.1420 79.0744 82.2634 82.8738 84.9789 90.5364 91.7667 94.2772 94.9663 97.5032 364.5316 373.0439 381.6117 390.2914 519.1306 525.9110 886.1067 894.1880 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 N Se F F N C C C C H H H H H H -0.899941 1.451048 -0.504201 -0.507390 -0.625343 -0.015077 -0.306600 -0.307353 0.003144 0.381002 0.377794 0.261447 0.215597 0.215185 0.260688 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 N Se F F N C C C C H H H H H H -0.540815 1.034519 -0.410344 -0.415228 -0.144458 -0.115981 -0.189728 -0.189175 -0.107118 0.256438 0.255094 0.145053 0.137690 0.137537 0.146515 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 N Se F F N C C C C H H H H H H 7.8999 32.5490 9.5042 9.5074 7.6253 6.0151 6.3066 6.3074 5.9969 0.6190 0.6222 0.7386 0.7844 0.7848 0.7393 7.0000 34.0000 9.0000 9.0000 7.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.8999 1.4510 -0.5042 -0.5074 -0.6253 -0.0151 -0.3066 -0.3074 0.0031 0.3810 0.3778 0.2614 0.2156 0.2152 0.2607 2.7672 3.4289 0.8410 0.8351 3.2267 3.6740 3.8691 3.8653 3.6766 0.8407 0.8418 0.9005 0.9226 0.9227 0.9025 2.7672 3.4289 0.8410 0.8351 3.2267 3.6740 3.8691 3.8653 3.6766 0.8407 0.8418 0.9005 0.9226 0.9227 0.9025 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 1.0677 0.8065 0.8097 0.7035 0.7026 0.8617 1.0880 1.0877 1.5850 0.8974 1.3230 0.9276 1.5783 0.9278 0.8985 0 1 0 9 0 10 1 2 1 3 1 4 4 5 4 8 5 6 5 11 6 7 6 12 7 8 7 13 8 14 -0.008385683 -2864.651142049527 15.98639 -16.93838 -0.95199 -8.40180 8.23135 -0.17046 2.78690 -2.69239 0.09451 0.97174 2.46996