Orca 5.0.4 RELEASE 1 2 3 8s4p1d 10s7p1d 4s 4s2p1d 4s3p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C Si C C C C C C C C C C C H H H H H H H H H H 1 2 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 172.21389999999997 AuxInfo=1/0/N:6,11,5,7,10,12,4,8,9,13,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2/rA:23nC3Si2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s3s7;s1;s9;s10;s11;s1s12;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;/rC:1.7439,-.0105,.0055;0,.0036,-.0868;-1.744,.0158,-.1773;-2.4184,-1.0868,-.7769;-3.789,-1.0588,-.8421;-4.4903,.0369,-.3292;-3.833,1.1219,.2595;-2.4633,1.1292,.3452;2.3776,-.5837,1.1456;3.7491,-.5901,1.1978;4.4905,-.0419,.1464;3.873,.5233,-.9739;2.5038,.5475,-1.0627;-1.8793,-1.9367,-1.1771;-4.3236,-1.885,-1.2906;-5.5715,.0453,-.3892;-4.4012,1.9562,.6475;-1.9585,1.971,.8031;1.8075,-1.0081,1.9628;4.2535,-1.0194,2.0526;5.5718,-.0548,.2015;4.4718,.9408,-1.7719;2.0298,.9844,-1.9331; 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 749 RIJ-ON(X) (HFX calculated with O(N)) on functions 749 RIJ-COSX (HFX calculated with COS-X)) on IntName C12H10Si_opt_orca HFTyp RHF Charge 2 Mult 1 NEL 94 Dim 218 ENuc 728.5389196010 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 4.858e-04 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.004 sec Total time needed 0.011 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 749 RIJ-ON(X) (HFX calculated with O(N)) on functions 749 RIJ-COSX (HFX calculated with COS-X)) on IntName C12H10Si_opt_orca HFTyp RHF Charge 2 Mult 1 NEL 94 Dim 218 ENuc 728.5357668917 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 4.858e-04 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.004 sec Total time needed 0.012 sec 6 14 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 172.21389999999997 AuxInfo=1/0/N:6,11,5,7,10,12,4,8,9,13,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2/rA:23nC3Si2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s3s7;s1;s9;s10;s11;s1s12;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;/rC:1.7439,-.0105,.0055;0,.0036,-.0868;-1.744,.0158,-.1773;-2.4184,-1.0868,-.7769;-3.789,-1.0588,-.8421;-4.4903,.0369,-.3292;-3.833,1.1219,.2595;-2.4633,1.1292,.3452;2.3776,-.5837,1.1456;3.7491,-.5901,1.1978;4.4905,-.0419,.1464;3.873,.5233,-.9739;2.5038,.5475,-1.0627;-1.8793,-1.9367,-1.1771;-4.3236,-1.885,-1.2906;-5.5715,.0453,-.3892;-4.4012,1.9562,.6475;-1.9585,1.971,.8031;1.8075,-1.0081,1.9628;4.2535,-1.0194,2.0526;5.5718,-.0548,.2015;4.4718,.9408,-1.7719;2.0298,.9844,-1.9331; 2 1 Opt RIJCOSX PBEh-3c output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 8 -750.637178654689 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C Si C C C C C C C C C C C H H H H H H H H H H -0.238041 1.106838 -0.238055 -0.050199 -0.085258 0.022702 -0.085182 -0.050118 -0.050134 -0.085233 0.022664 -0.085187 -0.050199 0.178519 0.191121 0.193381 0.191104 0.178573 0.178567 0.191129 0.193380 0.191098 0.178531 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C Si C C C C C C C C C C C H H H H H H H H H H 6.2105 12.8325 6.2105 6.2175 6.1927 6.1581 6.1925 6.2173 6.2174 6.1927 6.1582 6.1925 6.2175 0.6981 0.6692 0.6604 0.6693 0.6980 0.6980 0.6692 0.6604 0.6693 0.6981 6.0000 14.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 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 -0.2105 1.1675 -0.2105 -0.2175 -0.1927 -0.1581 -0.1925 -0.2173 -0.2174 -0.1927 -0.1582 -0.1925 -0.2175 0.3019 0.3308 0.3396 0.3307 0.3020 0.3020 0.3308 0.3396 0.3307 0.3019 3.6668 2.9592 3.6668 3.7571 3.7606 3.6746 3.7602 3.7569 3.7569 3.7606 3.6747 3.7603 3.7571 0.8774 0.8635 0.8573 0.8635 0.8774 0.8774 0.8635 0.8573 0.8635 0.8774 3.6668 2.9592 3.6668 3.7571 3.7606 3.6746 3.7602 3.7569 3.7569 3.7606 3.6747 3.7603 3.7571 0.8774 0.8635 0.8573 0.8635 0.8774 0.8774 0.8635 0.8573 0.8635 0.8774 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 1.2417 0.1033 1.1810 1.1812 1.2418 1.1810 1.1811 1.5206 0.8874 1.3278 0.8702 1.3275 0.8671 1.5205 0.8703 0.8874 1.5205 0.8874 1.3279 0.8702 1.3275 0.8671 1.5205 0.8703 0.8874 0 1 0 2 0 8 0 12 1 2 2 3 2 7 3 4 3 13 4 5 4 14 5 6 5 15 6 7 6 16 7 17 8 9 8 18 9 10 9 19 10 11 10 20 11 12 11 21 12 22 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 C Si C C C C C C C C C C C H H H H H H H H H H -0.210519 1.167467 -0.210504 -0.217543 -0.192704 -0.158146 -0.192467 -0.217310 -0.217392 -0.192675 -0.158220 -0.192453 -0.217460 0.301897 0.330769 0.339605 0.330691 0.301999 0.301965 0.330773 0.339619 0.330688 0.301919 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 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 -1828.3327 -294.2640 -294.2620 -293.4439 -293.4433 -293.4426 -293.4420 -292.9407 -292.9404 -292.4169 -292.4166 -292.4162 -292.4158 -162.1942 -115.7550 -115.7545 -115.4942 -34.7749 -34.6852 -31.7294 -31.4471 -31.4470 -31.3976 -27.7638 -27.1082 -27.0281 -27.0277 -25.1817 -24.4765 -23.2089 -22.7014 -22.7011 -22.3838 -21.7056 -21.6468 -21.6465 -21.1250 -20.2350 -20.2345 -19.4372 -19.1863 -19.1858 -18.8848 -16.9726 -16.9704 -16.4393 -16.4272 -11.5063 -11.5062 -9.9988 -7.9688 -7.9620 -7.6408 -7.5645 -3.3984 -3.2210 -3.2203 -3.1291 -2.6877 -2.3442 -2.3435 -2.0543 -1.7456 -1.7113 -1.2310 -0.9794 -0.9724 -0.2770 -0.0941 -0.0938 0.1388 1.2134 1.2252 1.2807 1.2820 2.0067 2.5650 3.1506 3.1594 3.9975 3.9989 4.7148 6.2915 6.3159 6.3180 6.6577 7.6937 7.7760 7.7811 7.9344 8.1380 8.2491 8.2996 8.7427 8.7457 8.9228 8.9235 9.3724 9.4326 9.6261 9.6265 10.0421 10.0460 10.4667 11.0677 11.3397 11.3419 12.4850 12.4855 12.5453 13.6774 13.9006 14.3468 14.3571 16.8490 17.6422 18.0718 18.0726 18.6150 18.6180 18.6484 18.9047 19.1682 19.1696 20.2265 20.2283 20.2676 20.3820 20.8091 20.9859 21.8020 22.0237 22.2923 22.2953 23.5756 23.8367 24.2594 24.5908 25.6488 25.6530 26.7237 26.8512 27.7366 27.8432 27.8636 27.8648 31.6589 31.6592 32.7763 32.8479 33.7040 33.7047 34.0346 34.0349 34.6806 34.7802 36.5366 36.5473 40.9656 41.2807 41.2848 41.4382 43.4356 44.0347 47.2946 47.2962 47.4200 48.0285 49.0711 49.0712 49.8988 49.9578 50.8690 50.8737 50.8755 50.9324 51.8595 51.8742 51.8916 51.8930 55.0970 55.2345 55.5470 55.5501 56.6571 56.6577 60.8792 61.6267 63.1368 63.1387 65.3733 65.4372 65.5403 65.7238 65.7277 66.0554 67.1980 67.3276 67.6483 67.6505 68.7387 69.2699 74.7522 74.7534 84.6055 84.6780 351.7118 354.2142 362.3868 362.3884 362.9711 366.0443 374.0906 374.4597 376.2075 376.2086 386.5964 386.6547 172.21389999999997 AuxInfo=1/0/N:6,11,5,7,10,12,4,8,9,13,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2/rA:23nC3Si2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s3s7;s1;s9;s10;s11;s1s12;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;/rC:1.7439,-.0109,.0054;-.0001,.0036,-.0869;-1.7441,.016,-.1776;-2.4184,-1.0871,-.7764;-3.789,-1.059,-.8416;-4.4903,.0368,-.3289;-3.8329,1.1221,.2592;-2.4631,1.1298,.3443;2.3775,-.5846,1.1452;3.749,-.5904,1.1976;4.4904,-.0416,.1466;3.873,.5237,-.9736;2.5037,.5479,-1.0625;-1.8793,-1.9374,-1.1758;-4.3237,-1.8853,-1.29;-5.5714,.0452,-.3886;-4.4011,1.9565,.6472;-1.9582,1.9722,.8009;1.8074,-1.0102,1.9618;4.2534,-1.0199,2.0524;5.5718,-.0543,.2018;4.4718,.9415,-1.7714;2.0298,.9856,-1.9325; -750.65002694 728.53891960 -1479.18894654 -2438.84887260 959.65992605 -1497.15978273 746.50975579 2.00554617 46.999938025160 46.999938025160 93.999876050320 -47.745107496778 -4.160073098757 -51.905180595535 -0.015094361 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 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 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3.9999 4.7140 6.2919 6.3158 6.3183 6.6578 7.6924 7.7757 7.7815 7.9346 8.1380 8.2493 8.2999 8.7411 8.7440 8.9230 8.9238 9.3724 9.4328 9.6257 9.6272 10.0420 10.0454 10.4665 11.0667 11.3389 11.3425 12.4841 12.4854 12.5441 13.6774 13.9000 14.3449 14.3596 16.8483 17.6416 18.0718 18.0724 18.6124 18.6182 18.6479 18.9046 19.1686 19.1699 20.2267 20.2287 20.2670 20.3817 20.8088 20.9857 21.8024 22.0242 22.2909 22.2950 23.5758 23.8367 24.2600 24.5891 25.6496 25.6516 26.7236 26.8511 27.7367 27.8433 27.8633 27.8641 31.6589 31.6597 32.7746 32.8462 33.7039 33.7042 34.0350 34.0355 34.6808 34.7803 36.5343 36.5512 40.9654 41.2799 41.2860 41.4374 43.4357 44.0349 47.2931 47.2949 47.4191 48.0270 49.0701 49.0716 49.8984 49.9582 50.8697 50.8721 50.8759 50.9334 51.8593 51.8739 51.8896 51.8910 55.0984 55.2359 55.5457 55.5485 56.6553 56.6558 60.8797 61.6272 63.1352 63.1378 65.3727 65.4364 65.5367 65.7226 65.7275 66.0515 67.1998 67.3300 67.6470 67.6496 68.7382 69.2690 74.7515 74.7530 84.6040 84.6766 351.7119 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