Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 14s10p6d 4s 4s2p1d 4s2p1d 5s4p3d 2s 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 N C C C C C Se N C C C C C H H H H H H H H H H H H 1 2 2 2 2 2 3 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 227.08039999999994 AuxInfo=1/0/N:4,11,3,5,10,12,2,6,9,13,1,8,7/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:25nNC3C3CC3C3SeNC3C3CC3C3HHHHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s7;s8;s9;s10;s11;s8s12;s2;s3;s4;s4;s5;s6;s9;s10;s11;s11;s12;s13;/rC:-1.382,.4714,1.2137;-1.2467,-.7793,.6473;-2.0965,-1.2033,-.3143;-3.2157,-.3765,-.7877;-3.2875,.9388,-.1314;-2.396,1.3242,.8018;.041,1.1776,2.1567;1.4113,.7074,1.0262;1.2567,.9002,-.3326;2.0793,.2972,-1.2186;3.1903,-.5672,-.7938;3.2841,-.7175,.6678;2.4202,-.1176,1.5078;-.4803,-1.4238,1.0559;-1.9833,-2.2107,-.6936;-3.203,-.2752,-1.8857;-4.1624,-.9245,-.6288;-4.0872,1.6201,-.3917;-2.4431,2.2937,1.2798;.4995,1.6059,-.6461;1.9515,.5173,-2.2708;3.1482,-1.5487,-1.2943;4.138,-.1575,-1.1878;4.0787,-1.3185,1.0908;2.4848,-.2337,2.5816; 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 778 RIJ-ON(X) (HFX calculated with O(N)) on functions 778 RIJ-COSX (HFX calculated with COS-X)) on IntName C10H12N2Se_opt_orca HFTyp RHF Charge 2 Mult 1 NEL 118 Dim 236 ENuc 1131.9911022244 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 1.602e-03 Time for diagonalization 0.008 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.005 sec Total time needed 0.013 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 778 RIJ-ON(X) (HFX calculated with O(N)) on functions 778 RIJ-COSX (HFX calculated with COS-X)) on IntName C10H12N2Se_opt_orca HFTyp RHF Charge 2 Mult 1 NEL 118 Dim 236 ENuc 1132.0284542676 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 1.603e-03 Time for diagonalization 0.008 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.005 sec Total time needed 0.013 sec 7 6 6 6 6 6 34 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 227.08039999999994 AuxInfo=1/0/N:4,11,3,5,10,12,2,6,9,13,1,8,7/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:25nNC3C3CC3C3SeNC3C3CC3C3HHHHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s7;s8;s9;s10;s11;s8s12;s2;s3;s4;s4;s5;s6;s9;s10;s11;s11;s12;s13;/rC:-1.382,.4714,1.2137;-1.2467,-.7793,.6473;-2.0965,-1.2033,-.3143;-3.2157,-.3765,-.7877;-3.2875,.9388,-.1314;-2.396,1.3242,.8018;.041,1.1776,2.1567;1.4113,.7074,1.0262;1.2567,.9002,-.3326;2.0793,.2972,-1.2186;3.1903,-.5672,-.7938;3.2841,-.7175,.6678;2.4202,-.1175,1.5078;-.4803,-1.4238,1.0559;-1.9833,-2.2107,-.6936;-3.203,-.2752,-1.8857;-4.1624,-.9245,-.6288;-4.0872,1.6201,-.3917;-2.4431,2.2937,1.2798;.4995,1.6059,-.6461;1.9515,.5173,-2.2708;3.1482,-1.5487,-1.2943;4.138,-.1575,-1.1878;4.0787,-1.3185,1.0908;2.4848,-.2337,2.5816; 2 1 Opt RIJCOSX PBEh-3c output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 8 227.08039999999994 AuxInfo=1/0/N:4,11,3,5,10,12,2,6,9,13,1,8,7/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:25nNC3C3CC3C3SeNC3C3CC3C3HHHHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s7;s8;s9;s10;s11;s8s12;s2;s3;s4;s4;s5;s6;s9;s10;s11;s11;s12;s13;/rC:-1.3821,.4683,1.2162;-1.2541,-.7876,.6596;-2.1026,-1.2119,-.3029;-3.2133,-.3801,-.7876;-3.2779,.9407,-.1413;-2.3877,1.326,.7931;.0402,1.1702,2.1623;1.4104,.7059,1.0289;1.2558,.906,-.3289;2.0781,.3074,-1.2181;3.1889,-.5597,-.7979;3.2825,-.7181,.6627;2.4189,-.1223,1.506;-.4946,-1.435,1.0764;-1.9958,-2.223,-.6742;-3.1944,-.2869,-1.8862;-4.1649,-.9196,-.6293;-4.0711,1.6261,-.4104;-2.4291,2.2996,1.2632;.4989,1.6137,-.6385;1.9508,.5334,-2.2691;3.1464,-1.5384,-1.3038;4.1368,-.1483,-1.1896;4.0769,-1.3218,1.0823;2.4831,-.2446,2.5791; 227.08039999999994 AuxInfo=1/0/N:4,11,3,5,10,12,2,6,9,13,1,8,7/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:25nNC3C3CC3C3SeNC3C3CC3C3HHHHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s7;s8;s9;s10;s11;s8s12;s2;s3;s4;s4;s5;s6;s9;s10;s11;s11;s12;s13;/rC:-1.3803,.4715,1.2143;-1.2495,-.7838,.6568;-2.0991,-1.2107,-.3035;-3.2143,-.3829,-.7848;-3.2816,.9376,-.1381;-2.3901,1.3259,.7937;.0399,1.1778,2.1585;1.4111,.7093,1.0271;1.2605,.9118,-.3307;2.0821,.3106,-1.2189;3.188,-.562,-.7973;3.2774,-.7231,.6632;2.4144,-.1244,1.5054;-.4861,-1.4285,1.0709;-1.9898,-2.2214,-.6752;-3.1984,-.2894,-1.8835;-4.1635,-.9258,-.6241;-4.078,1.6201,-.4051;-2.4333,2.2996,1.2635;.5074,1.6232,-.6412;1.9587,.5387,-2.2699;3.1423,-1.5398,-1.3047;4.1388,-.1544,-1.186;4.0682,-1.3311,1.0835;2.4751,-.249,2.5784; 227.08039999999994 AuxInfo=1/0/N:4,11,3,5,10,12,2,6,9,13,1,8,7/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:25nNC3C3CC3C3SeNC3C3CC3C3HHHHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s7;s8;s9;s10;s11;s8s12;s2;s3;s4;s4;s5;s6;s9;s10;s11;s11;s12;s13;/rC:-1.3792,.4703,1.2108;-1.2434,-.7769,.6361;-2.0956,-1.1969,-.3247;-3.2194,-.3709,-.789;-3.2915,.9409,-.1251;-2.3971,1.3232,.8065;.0385,1.1731,2.1587;1.4109,.7061,1.0266;1.2512,.8882,-.333;2.075,.2842,-1.2172;3.1928,-.57,-.7895;3.2908,-.7109,.6724;2.4251,-.1104,1.5108;-.4727,-1.4212,1.0368;-1.9816,-2.202,-.7103;-3.2099,-.2631,-1.8865;-4.164,-.922,-.6299;-4.094,1.6214,-.379;-2.4437,2.2909,1.2883;.4882,1.5864,-.6491;1.9441,.4964,-2.2706;3.1557,-1.555,-1.2838;4.1372,-.1572,-1.1883;4.0906,-1.3044,1.0963;2.492,-.2203,2.5851; 227.08039999999994 AuxInfo=1/0/N:4,11,3,5,10,12,2,6,9,13,1,8,7/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:25nNC3C3CC3C3SeNC3C3CC3C3HHHHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s7;s8;s9;s10;s11;s8s12;s2;s3;s4;s4;s5;s6;s9;s10;s11;s11;s12;s13;/rC:-1.3798,.4699,1.213;-1.2491,-.7832,.6499;-2.1,-1.2066,-.3106;-3.2167,-.3778,-.7868;-3.2838,.9401,-.1346;-2.3911,1.3252,.7974;.0385,1.1723,2.1605;1.4109,.7068,1.0277;1.2556,.9013,-.3307;2.0785,.3004,-1.2179;3.1904,-.5635,-.7946;3.2843,-.7167,.6665;2.4199,-.1187,1.5077;-.4842,-1.4288,1.0597;-1.9903,-2.2156,-.687;-3.2021,-.2796,-1.8851;-4.1653,-.9219,-.6271;-4.081,1.6231,-.3978;-2.4341,2.2971,1.2708;.4973,1.6064,-.6428;1.9511,.522,-2.2698;3.1493,-1.5442,-1.297;4.138,-.1525,-1.1878;4.0798,-1.318,1.0876;2.4838,-.2375,2.5812; -2896.376159260969 -2896.376152374458 -2896.376154364680 -2896.376169368938 -2896.376163870458 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 N C C C C C Se N C C C C C H H H H H H H H H H H H -0.075115 -0.069363 -0.025195 -0.236710 -0.037128 -0.063170 0.641246 -0.078359 -0.070208 -0.026413 -0.236567 -0.039162 -0.064520 0.175605 0.193879 0.215675 0.225561 0.197586 0.183496 0.175474 0.193685 0.214579 0.224567 0.197279 0.183280 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 N C C C C C Se N C C C C C H H H H H H H H H H H H 7.5791 5.9661 6.2193 6.5130 6.2282 5.9566 33.2373 7.5833 5.9667 6.2204 6.5121 6.2292 5.9583 0.6631 0.6609 0.6489 0.6347 0.6543 0.6509 0.6638 0.6612 0.6503 0.6359 0.6551 0.6512 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 34.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.5791 0.0339 -0.2193 -0.5130 -0.2282 0.0434 0.7627 -0.5833 0.0333 -0.2204 -0.5121 -0.2292 0.0417 0.3369 0.3391 0.3511 0.3653 0.3457 0.3491 0.3362 0.3388 0.3497 0.3641 0.3449 0.3488 3.2538 3.5790 3.7039 3.5950 3.7095 3.5619 2.2617 3.2535 3.5791 3.7050 3.5962 3.7115 3.5611 0.8550 0.8660 0.8390 0.8277 0.8633 0.8457 0.8553 0.8662 0.8398 0.8285 0.8638 0.8459 3.2538 3.5790 3.7039 3.5950 3.7095 3.5619 2.2617 3.2535 3.5791 3.7050 3.5962 3.7115 3.5611 0.8550 0.8660 0.8390 0.8277 0.8633 0.8457 0.8553 0.8662 0.8398 0.8285 0.8638 0.8459 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0384 1.0114 0.9353 1.5896 0.8603 1.0194 0.8689 1.0141 0.8149 0.8032 1.6195 0.8655 0.8548 0.9522 1.0321 1.0040 1.5947 0.8609 1.0185 0.8690 1.0133 0.8163 0.8044 1.6257 0.8659 0.8550 0 1 0 5 0 6 1 2 1 13 2 3 2 14 3 4 3 15 3 16 4 5 4 17 5 18 6 7 7 8 7 12 8 9 8 19 9 10 9 20 10 11 10 21 10 22 11 12 11 23 12 24 2.0000000 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 N C C C C C Se N C C C C C H H H H H H H H H H H H -0.579084 0.033938 -0.219310 -0.512979 -0.228227 0.043351 0.762652 -0.583335 0.033288 -0.220365 -0.512069 -0.229179 0.041667 0.336866 0.339141 0.351113 0.365298 0.345669 0.349084 0.336241 0.338761 0.349713 0.364122 0.344854 0.348788 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -12405.7833 -1608.9790 -1444.1739 -1444.1409 -1444.0624 -409.9309 -409.9148 -294.0911 -294.0663 -293.8552 -293.8258 -293.4288 -293.3919 -293.1238 -293.0795 -292.5519 -292.5161 -231.6982 -174.3254 -174.1929 -173.9101 -72.4482 -72.4274 -72.1504 -72.0332 -71.9865 -38.8942 -38.1408 -33.6010 -33.0571 -32.2624 -32.2104 -30.7128 -28.6909 -28.1184 -28.0803 -27.8954 -25.5868 -24.3958 -23.6073 -23.5798 -23.4684 -22.7934 -22.6038 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