From da7d214ab68c80b0ce23b5894abc16e2d7a91741 Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Fri, 5 Apr 2019 10:46:03 +0200 Subject: [PATCH] SiH3 --- G09/Large_core/Molecules/v5z/SiH3.out | 35234 ++++++++++++++++++++++++ 1 file changed, 35234 insertions(+) diff --git a/G09/Large_core/Molecules/v5z/SiH3.out b/G09/Large_core/Molecules/v5z/SiH3.out index ba880da..3c5449d 100644 --- a/G09/Large_core/Molecules/v5z/SiH3.out +++ b/G09/Large_core/Molecules/v5z/SiH3.out @@ -764,3 +764,35237 @@ NORM(A)= 0.10430357D+01 CI/CC converged in 12 iterations to DelEn= 4.51D-08 Conv= 1.00D-07 ErrA1= 4.09D-06 Conv= 1.00D-05 Largest amplitude= 3.05D-02 + Time for triples= 136964.92 seconds. + T4(CCSD)= -0.42050631D-02 + T5(CCSD)= 0.94455699D-04 + CCSD(T)= -0.29080125346D+03 + Discarding MO integrals. + Leave Link 913 at Fri Apr 5 10:39:41 2019, MaxMem= 13421772800 cpu: 142528.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) + Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) + (A1) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) + (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) + (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A2) + (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) + (A2) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) + (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) + (E) (E) (A1) (E) (E) (E) (E) (E) (E) (A1) (E) + (E) (A2) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) + (E) (A2) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) + (A1) (E) (E) (A1) (A2) (A1) (E) (E) (E) (E) (E) + (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) + (E) (E) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) + (A1) (E) (E) (E) (E) (A2) (E) (E) (A2) (A1) (E) + (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) + (E) (E) (E) (A2) (A1) (E) (E) (A2) (E) (E) (E) + (E) (A1) (E) (E) (A2) (A1) (E) (E) (A2) (E) (E) + (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A2) (E) + (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) + (E) (E) (E) (E) (A2) (E) (E) (A2) (A1) (E) (E) + (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) + (E) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) + (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) + The electronic state is 2-A1. + Alpha occ. eigenvalues -- -68.78717 -6.13561 -4.24815 -4.23868 -4.23868 + Alpha occ. eigenvalues -- -0.72825 -0.49654 -0.49654 -0.33581 + Alpha virt. eigenvalues -- 0.10588 0.11193 0.11193 0.15569 0.17293 + Alpha virt. eigenvalues -- 0.17293 0.20507 0.26137 0.26137 0.29994 + Alpha virt. eigenvalues -- 0.29994 0.32281 0.36949 0.45573 0.45573 + Alpha virt. eigenvalues -- 0.55273 0.56693 0.56693 0.58856 0.65030 + Alpha virt. eigenvalues -- 0.65030 0.66105 0.71751 0.74513 0.74513 + Alpha virt. eigenvalues -- 0.77149 0.77149 0.82505 0.82613 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0.399560 + 2 H 0.399560 0.757214 -0.017959 -0.017959 + 3 H 0.399560 -0.017959 0.757214 -0.017959 + 4 H 0.399560 -0.017959 -0.017959 0.757214 + Atomic-Atomic Spin Densities. + 1 2 3 4 + 1 Si 1.008009 -0.018982 -0.018982 -0.018982 + 2 H -0.018982 0.024798 0.005248 0.005248 + 3 H -0.018982 0.005248 0.024798 0.005248 + 4 H -0.018982 0.005248 0.005248 0.024798 + Mulliken charges and spin densities: + 1 2 + 1 Si 0.362568 0.951064 + 2 H -0.120856 0.016312 + 3 H -0.120856 0.016312 + 4 H -0.120856 0.016312 + Sum of Mulliken charges = 0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Si 0.000000 1.000000 + Electronic spatial extent (au): = 59.4012 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -0.0140 Tot= 0.0140 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -16.1075 YY= -16.1075 ZZ= -16.4426 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.1117 YY= 0.1117 ZZ= -0.2234 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= -1.0480 ZZZ= -2.1352 XYY= 0.0000 + XXY= 1.0480 XXZ= 0.5093 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.5093 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -43.2514 YYYY= -43.2514 ZZZZ= -33.5197 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.1821 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -14.4171 XXZZ= -12.6400 YYZZ= -12.6400 + XXYZ= 0.1821 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 1.561722606086D+01 E-N=-7.241871828906D+02 KE= 2.906238370323D+02 + Symmetry A' KE= 2.645489723273D+02 + Symmetry A" KE= 2.607486470492D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1)--O -68.787172 92.241670 + 2 (A1)--O -6.135609 13.237178 + 3 (E)--O -4.248151 12.200312 + 4 (E)--O -4.238680 12.200312 + 5 (A1)--O -4.238680 12.192319 + 6 (A1)--O -0.728253 1.056613 + 7 (E)--O -0.496539 0.837120 + 8 (E)--O -0.496539 0.837120 + 9 (A1)--O -0.335808 1.018549 + 10 (A1)--V 0.105881 0.387450 + 11 (E)--V 0.111925 0.230415 + 12 (E)--V 0.111925 0.230415 + 13 (A1)--V 0.155686 0.290861 + 14 (E)--V 0.172928 0.401799 + 15 (E)--V 0.172928 0.401799 + 16 (A1)--V 0.205068 0.490492 + 17 (E)--V 0.261373 0.452764 + 18 (E)--V 0.261373 0.452764 + 19 (E)--V 0.299945 0.645259 + 20 (E)--V 0.299945 0.645259 + 21 (A1)--V 0.322810 0.606052 + 22 (A1)--V 0.369494 0.947827 + 23 (E)--V 0.455734 0.646722 + 24 (E)--V 0.455734 0.646722 + 25 (A2)--V 0.552731 0.651683 + 26 (E)--V 0.566931 0.662699 + 27 (E)--V 0.566931 0.662699 + 28 (A1)--V 0.588556 0.667911 + 29 (E)--V 0.650305 1.106200 + 30 (E)--V 0.650305 1.106200 + 31 (A1)--V 0.661051 0.963612 + 32 (A1)--V 0.717509 1.328427 + 33 (E)--V 0.745134 0.978710 + 34 (E)--V 0.745134 0.978710 + 35 (E)--V 0.771487 1.116120 + 36 (E)--V 0.771487 1.116120 + 37 (A2)--V 0.825046 0.862348 + 38 (A1)--V 0.826130 1.132076 + 39 (E)--V 0.837647 1.109567 + 40 (E)--V 0.837647 1.109567 + 41 (A1)--V 0.852418 1.512188 + 42 (E)--V 0.930546 1.285219 + 43 (E)--V 0.930546 1.285219 + 44 (E)--V 0.976520 1.588606 + 45 (E)--V 0.976520 1.588606 + 46 (A1)--V 0.993041 1.522929 + 47 (A1)--V 1.013427 1.712617 + 48 (E)--V 1.118527 1.351566 + 49 (E)--V 1.118527 1.351566 + 50 (E)--V 1.367645 1.998684 + 51 (E)--V 1.367645 1.998684 + 52 (A1)--V 1.399146 2.116669 + 53 (A2)--V 1.412867 1.688907 + 54 (E)--V 1.446901 1.725873 + 55 (E)--V 1.446901 1.725873 + 56 (E)--V 1.503570 1.734509 + 57 (E)--V 1.505195 1.734509 + 58 (A1)--V 1.505195 1.771971 + 59 (E)--V 1.601989 1.911271 + 60 (E)--V 1.601989 1.911271 + 61 (E)--V 1.655664 1.888222 + 62 (E)--V 1.655664 1.888222 + 63 (A1)--V 1.670812 1.882066 + 64 (A1)--V 1.714142 1.961128 + 65 (A2)--V 1.733737 1.851260 + 66 (E)--V 1.763407 2.175637 + 67 (E)--V 1.763407 2.175637 + 68 (A1)--V 1.800892 2.412497 + 69 (A2)--V 1.869687 2.016588 + 70 (E)--V 1.950707 2.080939 + 71 (E)--V 1.950707 2.080939 + 72 (E)--V 2.037657 2.232193 + 73 (E)--V 2.037657 2.232193 + 74 (A1)--V 2.044809 2.330908 + 75 (E)--V 2.160761 2.371165 + 76 (E)--V 2.160761 2.371165 + 77 (A2)--V 2.174401 2.291112 + 78 (A1)--V 2.197131 2.611440 + 79 (E)--V 2.205142 3.311029 + 80 (E)--V 2.205142 3.311029 + 81 (A1)--V 2.260290 3.317741 + 82 (E)--V 2.301350 3.627374 + 83 (E)--V 2.301350 3.627374 + 84 (A1)--V 2.324127 3.155121 + 85 (E)--V 2.410816 2.614369 + 86 (E)--V 2.410816 2.614369 + 87 (E)--V 2.460551 2.870716 + 88 (E)--V 2.460551 2.870716 + 89 (A1)--V 2.523956 3.363788 + 90 (E)--V 2.732861 3.572064 + 91 (E)--V 2.732861 3.572064 + 92 (E)--V 2.918278 3.376438 + 93 (E)--V 2.918278 3.376438 + 94 (E)--V 2.943572 3.502504 + 95 (E)--V 2.943572 3.502504 + 96 (A1)--V 2.955208 3.901569 + 97 (E)--V 3.168525 4.076830 + 98 (E)--V 3.168525 4.076830 + 99 (A2)--V 3.216005 3.682489 + 100 (A1)--V 3.242850 4.185322 + 101 (E)--V 3.331663 4.058016 + 102 (E)--V 3.331663 4.058016 + 103 (A2)--V 3.351961 3.800930 + 104 (A1)--V 3.391172 4.281363 + 105 (E)--V 3.449144 3.995372 + 106 (E)--V 3.449144 3.995372 + 107 (A1)--V 3.481125 6.295808 + 108 (E)--V 3.584251 4.295252 + 109 (E)--V 3.584251 4.295252 + 110 (A2)--V 3.612789 3.847099 + 111 (A1)--V 3.661745 4.985946 + 112 (E)--V 3.805174 4.187451 + 113 (E)--V 3.805174 4.187451 + 114 (E)--V 3.856205 4.364647 + 115 (E)--V 3.856205 4.364647 + 116 (A2)--V 3.860290 4.073106 + 117 (A1)--V 3.868732 4.524351 + 118 (E)--V 3.938223 4.512142 + 119 (E)--V 3.938223 4.512142 + 120 (A1)--V 3.975905 4.667835 + 121 (E)--V 4.034809 4.622177 + 122 (E)--V 4.034809 4.622177 + 123 (A1)--V 4.132784 4.970280 + 124 (A2)--V 4.188970 4.736655 + 125 (A1)--V 4.202835 4.930928 + 126 (E)--V 4.225953 4.518260 + 127 (E)--V 4.225953 4.518260 + 128 (E)--V 4.304484 4.784689 + 129 (E)--V 4.304484 4.784689 + 130 (E)--V 4.352298 5.122829 + 131 (E)--V 4.352298 5.122829 + 132 (A1)--V 4.408351 5.399030 + 133 (E)--V 4.498605 5.110883 + 134 (E)--V 4.498605 5.110883 + 135 (E)--V 4.767045 5.640003 + 136 (E)--V 4.767045 5.640003 + 137 (A1)--V 4.847144 5.200749 + 138 (E)--V 4.952623 6.375995 + 139 (E)--V 4.952623 6.375995 + 140 (A1)--V 4.997400 7.012308 + 141 (A2)--V 5.044161 5.234394 + 142 (E)--V 5.060097 6.311217 + 143 (E)--V 5.060097 6.311217 + 144 (E)--V 5.088623 5.403826 + 145 (E)--V 5.088623 5.403826 + 146 (E)--V 5.147843 5.468397 + 147 (E)--V 5.147843 5.468397 + 148 (A1)--V 5.198584 6.265260 + 149 (E)--V 5.254832 5.889827 + 150 (E)--V 5.254832 5.889827 + 151 (A2)--V 5.300502 5.631071 + 152 (A1)--V 5.302161 7.387904 + 153 (A1)--V 5.369719 5.806254 + 154 (E)--V 5.374837 5.711845 + 155 (E)--V 5.374837 5.711845 + 156 (E)--V 5.462618 5.862274 + 157 (E)--V 5.462618 5.862274 + 158 (A2)--V 5.542542 5.885775 + 159 (E)--V 5.755568 6.223472 + 160 (E)--V 5.755568 6.223472 + 161 (A2)--V 5.924898 6.381502 + 162 (A1)--V 6.003961 6.700327 + 163 (E)--V 6.059977 6.889881 + 164 (E)--V 6.059977 6.889881 + 165 (E)--V 6.299995 7.826093 + 166 (E)--V 6.299995 7.826093 + 167 (A1)--V 6.448116 9.518503 + 168 (E)--V 6.461007 8.747801 + 169 (E)--V 6.461007 8.747801 + 170 (A1)--V 6.628095 8.223789 + 171 (E)--V 6.842960 7.952640 + 172 (E)--V 6.842960 7.952640 + 173 (A1)--V 6.983806 7.810782 + 174 (E)--V 7.066020 7.916986 + 175 (E)--V 7.066020 7.916986 + 176 (E)--V 7.240376 8.107781 + 177 (E)--V 7.240376 8.107781 + 178 (A2)--V 7.301900 7.813864 + 179 (A1)--V 8.468588 11.324496 + 180 (E)--V 8.677163 10.691235 + 181 (E)--V 8.677163 10.691235 + 182 (A2)--V 12.611809 13.014730 + 183 (E)--V 12.626185 13.121037 + 184 (E)--V 12.626185 13.121037 + 185 (E)--V 12.644072 13.092970 + 186 (E)--V 12.644072 13.092970 + 187 (A1)--V 12.649062 13.180767 + 188 (E)--V 12.661774 13.071821 + 189 (E)--V 12.661774 13.071821 + 190 (A2)--V 12.668313 13.052705 + 191 (A1)--V 12.686195 13.096481 + 192 (E)--V 12.686972 13.189326 + 193 (E)--V 12.686972 13.189326 + 194 (A2)--V 12.692079 13.040922 + 195 (E)--V 12.694895 13.048790 + 196 (E)--V 12.694895 13.048790 + 197 (A1)--V 12.708361 13.032962 + 198 (E)--V 12.717512 13.161372 + 199 (E)--V 12.717512 13.161372 + 200 (A2)--V 12.720697 13.107406 + 201 (A1)--V 12.730389 13.157124 + 202 (E)--V 12.733506 13.190585 + 203 (E)--V 12.733506 13.190585 + 204 (E)--V 12.762172 13.177146 + 205 (E)--V 12.762172 13.177146 + 206 (A2)--V 12.775681 13.117646 + 207 (E)--V 12.847804 13.392354 + 208 (E)--V 12.847804 13.392354 + 209 (A1)--V 12.853773 14.128321 + 210 (A1)--V 12.898066 13.574381 + 211 (E)--V 12.950240 13.333571 + 212 (E)--V 12.950240 13.333571 + 213 (E)--V 12.963217 13.321693 + 214 (E)--V 12.963217 13.321693 + 215 (A1)--V 13.224035 16.337688 + 216 (E)--V 13.276175 15.788445 + 217 (E)--V 13.276175 15.788445 + 218 (A1)--V 13.369618 13.940912 + 219 (E)--V 13.468439 14.247260 + 220 (E)--V 13.468439 14.247260 + 221 (E)--V 13.654888 14.564087 + 222 (E)--V 13.654888 14.564087 + 223 (A2)--V 13.708913 14.117533 + 224 (E)--V 13.865846 14.316909 + 225 (E)--V 13.865846 14.316909 + 226 (A2)--V 13.868269 14.318906 + 227 (A1)--V 13.868389 25.663116 + 228 (E)--V 13.898379 14.501171 + 229 (E)--V 13.898379 14.501171 + 230 (A1)--V 13.953643 19.393679 + 231 (E)--V 13.977639 14.791692 + 232 (E)--V 13.977639 14.791692 + 233 (A2)--V 14.022332 14.608338 + 234 (E)--V 14.036009 17.641854 + 235 (E)--V 14.036009 17.641854 + 236 (A1)--V 14.042893 14.648822 + 237 (E)--V 14.088739 14.682549 + 238 (E)--V 14.088739 14.682549 + 239 (A1)--V 14.265060 18.011082 + 240 (E)--V 14.370166 15.080140 + 241 (E)--V 14.370166 15.080140 + 242 (A2)--V 14.473027 15.155225 + 243 (A1)--V 14.507635 15.244690 + 244 (E)--V 14.584242 15.430362 + 245 (E)--V 14.584242 15.430362 + 246 (E)--V 15.327857 18.101422 + 247 (E)--V 15.327857 18.101422 + 248 (A1)--V 15.495467 17.351622 + 249 (E)--V 16.057017 33.144974 + 250 (E)--V 16.057017 33.144974 + 251 (A1)--V 17.376312 18.924248 + 252 (E)--V 17.445255 18.774492 + 253 (E)--V 17.445255 18.774492 + 254 (E)--V 17.576159 18.925795 + 255 (E)--V 17.576159 18.925795 + 256 (A2)--V 17.853632 19.188860 + 257 (A1)--V 18.356936 20.062351 + 258 (E)--V 18.496101 20.227223 + 259 (E)--V 18.496101 20.227223 + 260 (A1)--V 45.516392 74.220404 + Total kinetic energy from orbitals= 2.916423856246D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Si(29) 0.54187 -481.57699 -171.83864 -160.63679 + 2 H(1) 0.00786 35.13567 12.53728 11.72000 + 3 H(1) 0.00786 35.13567 12.53728 11.72000 + 4 H(1) 0.00786 35.13567 12.53728 11.72000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom -0.667801 -0.667801 1.335603 + 2 Atom -0.016506 0.009856 0.006650 + 3 Atom 0.003266 -0.009915 0.006650 + 4 Atom 0.003266 -0.009915 0.006650 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 -0.011333 + 3 Atom -0.011415 -0.009814 0.005666 + 4 Atom 0.011415 0.009814 0.005666 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -0.6678 70.843 25.279 23.631 1.0000 -0.0001 0.0000 + 1 Si(29) Bbb -0.6678 70.843 25.279 23.631 0.0001 1.0000 0.0000 + Bcc 1.3356 -141.686 -50.557 -47.261 0.0000 0.0000 1.0000 + + Baa -0.0165 -8.807 -3.142 -2.938 1.0000 0.0000 0.0000 + 2 H(1) Bbb -0.0032 -1.703 -0.608 -0.568 0.0000 0.6557 0.7550 + Bcc 0.0197 10.510 3.750 3.506 0.0000 0.7550 -0.6557 + + Baa -0.0165 -8.807 -3.142 -2.938 0.5000 0.8660 0.0000 + 3 H(1) Bbb -0.0032 -1.703 -0.608 -0.568 0.5679 -0.3279 0.7550 + Bcc 0.0197 10.510 3.750 3.506 -0.6539 0.3775 0.6557 + + Baa -0.0165 -8.807 -3.142 -2.938 -0.5000 0.8660 0.0000 + 4 H(1) Bbb -0.0032 -1.703 -0.608 -0.568 -0.5679 -0.3279 0.7550 + Bcc 0.0197 10.510 3.750 3.506 0.6539 0.3775 0.6557 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Apr 5 10:39:42 2019, MaxMem= 13421772800 cpu: 31.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-3-5\SP\ROCCSD(T)-FC\CC-pV5Z\H3Si1(2)\LOOS\05-Apr-2019 + \0\\#p ROCCSD(T) cc-pV5Z pop=full gfprint\\G2\\0,2\Si\X,1,1.\H,1,1.484 + 80778,2,107.89090342\H,1,1.48480778,2,107.89090342,3,120.,0\H,1,1.4848 + 0778,2,107.89090342,3,-120.,0\\Version=ES64L-G09RevD.01\State=2-A1\HF= + -290.644936\MP2=-290.7738522\MP3=-290.7921665\PUHF=-290.644936\PMP2-0= + -290.7738522\MP4SDQ=-290.7959265\CCSD=-290.7971429\CCSD(T)=-290.801253 + 5\RMSD=6.163e-09\PG=C03V [C3(Si1),3SGV(H1)]\\@ + + + In the beginning there was nothing, which exploded. + Job cpu time: 1 days 15 hours 57 minutes 8.8 seconds. + File lengths (MBytes): RWF= 2241 Int= 0 D2E= 0 Chk= 6 Scr= 1 + Normal termination of Gaussian 09 at Fri Apr 5 10:39:43 2019.