Orca 5.0.4 RELEASE 1 2 3 4 7s4p1d 7s6p5d1f 10s7p1d 4s1p 3s2p1d 5s3p2d1f 4s3p1d 2s1p 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C C C C C Rh P P H H H H H H H H H H H 1 1 1 1 1 2 3 3 4 4 4 4 4 4 4 4 4 4 4 1 Rh ECP Def2-ECP 5 Rh 1 224.906522 AuxInfo=1/0/N:1,5,2,4,3;7;8;6/E:(1,2)(3,4);;;/CRV:1.2,2.2,3.3,4.3,5.3;;;/rA:19nC3C3C3C3C3RhP4P4HHHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s6;s6;s8;s8;s8;s7;s7;s7;s3;s4;s2;s1;s5;/rC:-1.3105,-.4018,-1.076;-2.6427,.0079,-.9035;-3.1567,-.143,.3731;-2.2742,-.8133,1.2524;-1.0186,-1.1067,.7714;.4486,-.1824,-.3019;2.696,-.5051,.2401;.1311,1.8716,.3351;.8063,2.3988,1.4729;.3511,2.9863,-.5258;-1.2101,2.1552,.7135;3.7108,-.321,-.7459;3.3087,.3259,1.2223;3.233,-1.7269,.7495;-4.1616,.1756,.6604;-2.5784,-1.111,2.2604;-3.2397,.364,-1.7471;-.9586,-.6478,-2.1035;-.3581,-1.7195,1.4031;/R:/0/N:3,2,4,1,5,7,8,6/E:(2,3)(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.4,7.4 Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 0.804000 XMuePBE 0.219520 Correlation PBE PBE beta parameter CBetaPBE 0.066725 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.250000 ScalDFX 0.750000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF NL short-range parameter 6.900000 RI-approximation to the Coulomb term is turned on functions 557 RIJ-COSX (HFX calculated with COS-X)) on IntName reaction-12-irc_pbe0 HFTyp RHF Charge 0 Mult 1 NEL 88 Dim 192 ENuc 637.4961026514 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 off 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 125 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 TolErr 5.000e-07 Smallest eigenvalue 8.474e-04 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 0.004 sec Total time needed 0.012 sec 0 1 PBE0 D3BJ def2-SVP def2/J RIJCOSX TightSCF defgrid3 IRC pal8 irc maxiter 600 inithess read DE_Init_Displ 1.0 hess_filename "reaction-12-ts-opt_pbe0.hess" maxcore 4000 224.906522 AuxInfo=1/0/N:1,5,2,4,3;7;8;6/E:(1,2)(3,4);;;/CRV:1.2,2.2,3.3,4.3,5.3;;;/rA:19nC3C3C3C3C3RhP4P4HHHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s6;s6;s8;s8;s8;s7;s7;s7;s3;s4;s2;s1;s5;/rC:-1.3105,-.4018,-1.076;-2.6427,.0079,-.9035;-3.1567,-.143,.3731;-2.2742,-.8133,1.2524;-1.0186,-1.1067,.7714;.4486,-.1824,-.3019;2.696,-.5051,.2401;.1311,1.8716,.3351;.8063,2.3988,1.4729;.3511,2.9863,-.5258;-1.2101,2.1552,.7135;3.7108,-.321,-.7459;3.3087,.3259,1.2223;3.233,-1.7269,.7495;-4.1616,.1756,.6604;-2.5784,-1.111,2.2604;-3.2397,.364,-1.7471;-.9586,-.6478,-2.1035;-.3581,-1.7195,1.4031;/R:/0/N:3,2,4,1,5,7,8,6/E:(2,3)(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.4,7.4 -989.45177913 637.49610265 -1626.94788178 -2670.90554660 1043.95766482 -1904.93518419 915.48340506 2.08079707 43.999998633021 43.999998633021 87.999997266041 -63.911940195858 -3.229924575706 -67.141864771564 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 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 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-88.3797 -54.5482 -54.3226 -53.7803 -22.6749 -19.5474 -18.7482 -18.4516 -18.1756 -15.2704 -13.9038 -13.7756 -11.7886 -11.5233 -11.3111 -11.2197 -11.1516 -10.6875 -10.4094 -10.2963 -10.1186 -9.4891 -9.1217 -7.8096 -7.0260 -6.7356 -6.1153 -5.3357 -5.1078 -1.6380 -0.5632 0.4246 0.8486 1.2742 1.3227 1.4960 1.7647 1.8742 1.9998 2.1823 2.8557 2.9757 3.7860 4.0450 4.3987 4.8476 5.1077 5.2872 5.5430 7.3286 8.1175 8.5689 8.9042 9.1424 9.1856 9.7310 9.9605 10.3779 10.5207 10.8170 11.2674 11.7482 12.0731 12.3223 12.9752 13.0608 13.1766 13.7389 14.1223 14.6750 15.1094 15.2679 15.7213 15.9930 16.3732 16.7457 16.9141 17.2715 17.7046 18.0436 18.3249 18.8805 18.9314 19.1243 19.2779 19.3921 19.8155 20.0671 20.1282 20.4070 21.2504 21.6131 21.9531 22.3934 22.5818 23.3386 23.7148 24.4365 25.0781 25.3858 26.0774 26.7981 27.0720 27.6430 27.7506 29.1351 29.6404 30.9727 32.5091 33.7341 34.0558 35.9847 36.8356 37.6159 37.7980 39.7033 40.6334 40.9505 41.1903 41.2921 43.6217 44.6054 45.5608 45.5777 45.7987 46.3860 46.4750 46.5609 47.1134 47.3867 48.0610 48.5209 48.6409 49.9176 50.0769 50.7505 51.8556 52.1044 52.2979 53.7433 54.7845 55.0917 56.0396 56.5055 56.9450 57.4656 58.4166 58.8003 58.8573 59.3475 59.4073 60.0306 60.3120 60.6121 60.9157 61.1924 61.5778 61.7855 62.7228 63.6661 64.9728 65.6240 66.9543 67.7162 68.8409 69.3284 70.9286 72.1333 74.6999 75.5396 76.3144 77.7110 79.2502 85.3398 86.7860 95.0148 1327.4510 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C C C C C Rh P P H H H H H H H H H H H -0.106616 0.004828 -0.040050 -0.012727 -0.142622 -0.333684 0.082993 0.196166 0.018055 0.023937 0.048703 0.022744 0.018637 0.020191 0.009825 0.016794 0.023447 0.080758 0.068619 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C C C C C Rh P P H H H H H H H H H H H 0.027502 -0.081238 -0.030845 -0.085627 0.030964 -1.139417 0.566566 0.714656 -0.039640 -0.038571 -0.020150 -0.038582 -0.040991 -0.045010 0.026707 0.029269 0.033278 0.070373 0.060755 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C C C C C Rh P P H H H H H H H H H H H 6.1066 5.9952 6.0400 6.0127 6.1426 17.3337 14.9170 14.8038 0.9819 0.9761 0.9513 0.9773 0.9814 0.9798 0.9902 0.9832 0.9766 0.9192 0.9314 6.0000 6.0000 6.0000 6.0000 6.0000 17.0000 15.0000 15.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.1066 0.0048 -0.0400 -0.0127 -0.1426 -0.3337 0.0830 0.1962 0.0181 0.0239 0.0487 0.0227 0.0186 0.0202 0.0098 0.0168 0.0234 0.0808 0.0686 3.8889 3.8267 3.9345 3.8584 3.8982 3.8727 3.6371 3.9466 0.9600 0.9546 0.9781 0.9639 0.9642 0.9581 0.9837 0.9831 0.9843 0.9797 0.9697 3.8889 3.8267 3.9345 3.8584 3.8982 3.8727 3.6371 3.9466 0.9600 0.9546 0.9781 0.9639 0.9642 0.9581 0.9837 0.9831 0.9843 0.9797 0.9697 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 1.3020 0.5081 0.9615 0.8784 1.4635 0.9671 1.2803 0.1015 0.9865 1.5200 0.9695 0.8139 0.9048 0.6885 0.9676 0.9378 0.9435 0.9256 0.9244 0.9149 0.9219 0 1 0 4 0 5 0 17 1 2 1 16 2 3 2 5 2 14 3 4 3 15 4 5 4 18 5 6 5 7 6 11 6 12 6 13 7 8 7 9 7 10 -0.022584697 -989.474363827024 -30.88598 31.90550 1.01952 12.60966 -11.73164 0.87802 21.10536 -20.82987 0.27549 1.37340 3.49090