Orca 5.0.4 RELEASE 1 2 3 15s8p3d2f1g 20s14p4d2f1g 7s3p2d1f 7s4p3d2f1g 9s6p4d2f1g 4s3p2d1f 0 1 2 3 4 C P H H H 1 2 3 3 3 42.984460999999996 AuxInfo=1/0/N:1,2/CRV:1.2/rA:5nC2PHHH/rB:s1;s1;s2;s2;/rC:1.173,-.0059,-.0022;-.4616,.0023,.0009;2.2757,-.0112,-.004;-1.0268,1.3137,.0031;-1.0404,-1.3031,.0004; Method DFT(GTOs) Exchange B88 XAlpha 0.666667 XBeta 0.004200 Correlation LYP LDAOpt VWN-5 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.690000 ScalDFX 0.310000 ScalDFC 0.540000 ScalLDAC 0.540000 Perturbative correction 1.000000 Density functional embedding theory OFF NL short-range parameter 12.000000 RI-approximation to the Coulomb term is turned on functions 133 RIJ-COSX (HFX calculated with COS-X)) on IntName CH3P_sp_orca HFTyp RHF Charge 2 Mult 1 NEL 22 Dim 217 ENuc 49.0064677235 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 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 1.124e-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 0.005 sec Total time needed 0.012 sec 6 15 1 1 1 42.984460999999996 AuxInfo=1/0/N:1,2/CRV:1.2/rA:5nC2PHHH/rB:s1;s1;s2;s2;/rC:1.173,-.0059,-.0022;-.4616,.0023,.0009;2.2757,-.0112,-.004;-1.0268,1.3137,.0031;-1.0404,-1.3031,.0004; 2 1 SP DSD-BLYP D3BJ def2-QZVPP def2-QZVPP/C def2/J TightSCF output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 8 42.984460999999996 AuxInfo=1/0/N:1,2/CRV:1.2/rA:5nC2PHHH/rB:s1;s1;s2;s2;/rC:1.173,-.0059,-.0022;-.4616,.0023,.0009;2.2757,-.0112,-.004;-1.0268,1.3137,.0031;-1.0404,-1.3031,.0004; -379.83335929 49.00646772 -428.83982701 -607.49930087 178.65947386 -759.28137853 379.44801924 2.00101553 10.999998590797 10.999998590797 21.999997181594 -8.753685940422 -0.442335721031 -9.196021661453 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2162.4935 -313.6079 -211.0284 -156.6076 -156.5468 -156.5028 -39.6279 -33.9311 -30.1077 -29.1180 -24.7448 -16.3261 -14.4238 -11.7773 -10.1804 -7.5910 -7.4012 -6.8237 -6.5834 -5.6373 -5.6215 -5.4783 -4.1767 -3.8325 -2.9588 -2.3679 -1.7626 -0.6348 0.0113 0.2547 0.7022 1.9867 2.7398 3.9120 5.7233 5.7893 6.7731 7.0800 7.8168 8.0245 8.7320 9.3547 9.8653 10.2708 11.1540 11.1724 13.1549 13.9703 14.4365 14.5976 15.1498 15.3178 16.6051 16.9942 17.9195 18.0597 18.1429 19.1535 19.1979 20.0858 22.6002 23.4398 26.2984 26.4857 26.6912 28.7811 29.4091 29.4713 35.6626 35.8495 36.0489 39.0319 39.6765 39.9344 40.0540 41.6242 42.5648 43.6346 44.0318 44.2294 46.1707 46.2789 47.5884 48.3387 50.5291 50.8386 51.5878 51.7806 52.7414 53.7899 54.4945 55.0247 55.8156 58.0679 58.5245 58.7606 60.0277 60.3779 60.4853 60.6645 61.0053 61.9224 63.7992 64.9636 65.0090 65.6733 66.1568 66.3581 67.5363 68.8338 70.0424 70.2266 73.8499 75.5363 76.0007 77.4387 79.2366 79.8232 81.4912 82.8298 83.2181 83.5587 87.2691 87.9589 88.3278 91.7871 91.9768 99.6165 101.3032 109.7332 110.3838 113.3255 119.7258 119.9476 119.9641 121.5545 128.6592 133.2864 135.6107 140.2252 140.4984 141.1227 147.1800 147.5988 148.0162 148.1565 149.7614 150.1226 150.5448 150.8390 151.0467 151.0690 153.1296 153.9780 154.4612 156.1500 156.3318 157.3490 159.9351 160.5742 161.4484 162.8628 163.1261 165.3977 168.5354 168.8191 171.0513 171.0760 171.8186 179.8370 180.5410 182.1450 191.0118 191.7290 191.9221 192.2399 192.7748 193.2691 198.3423 199.4854 200.0186 200.0522 204.9739 205.0725 205.2094 205.9126 207.8401 208.0799 209.1140 210.0254 210.1309 212.3346 212.6949 222.1174 222.8606 223.5487 226.4441 228.4215 228.9911 230.1970 232.2168 233.0298 234.7249 260.7681 261.9223 262.5831 265.4727 271.7733 324.3831 476.4360 510.9462 511.6486 559.3224 773.2567 1936.7369 4033.7820 10448.5285 2.0000000 0 1 2 3 4 C P H H H 0.378543 0.710938 0.316995 0.296776 0.296748 0 1 2 3 4 C P H H H 0.599212 1.381081 -0.017465 0.018589 0.018583 0 1 2 3 4 C P H H H 5.6215 14.2891 0.6830 0.7032 0.7033 6.0000 15.0000 1.0000 1.0000 1.0000 0.3785 0.7109 0.3170 0.2968 0.2967 2.8445 3.6624 0.9046 0.9150 0.9150 2.8445 3.6624 0.9046 0.9150 0.9150 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 1.9076 0.8670 0.8610 0.8610 0 1 0 2 1 3 1 4 -379.969972719 -0.002114055 -379.972086773746 0.60809 -0.32351 0.28458 -0.00269 0.00129 -0.00141 -0.00126 0.00077 -0.00049 0.28458 0.72335