Orca 4.2.1 RELEASE 1 2 3 4 5 6 7 8 7s7p5d2f1g 14s9p3d1f 14s9p3d1f 11s6p2d1f 5s2p1d 11s6p2d1f 14s9p3d1f 11s6p2d1f 6s4p3d2f1g 5s5p3d1f 5s5p3d1f 5s3p2d1f 3s2p1d 5s3p2d1f 5s5p3d1f 5s3p2d1f 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 Ru Cl Cl P N H H C C H C H C H C H C H C C H C H C H C H C H P C H C H N H S C C H C H C H C H C H C C H C H C H C H C H C H C H H C H H H C C C C C C H H H H H C C C C C C H H H H H O O C C C C C C H H H H C H H H 1 2 2 3 4 5 5 6 6 5 6 5 6 5 6 5 6 5 6 6 5 6 5 6 5 6 5 6 5 3 6 5 6 5 4 5 7 6 6 5 6 5 6 5 6 5 6 5 6 6 5 6 5 6 5 6 5 6 5 6 5 6 5 5 6 5 5 5 6 6 6 6 6 6 5 5 5 5 5 6 6 6 6 6 6 5 5 5 5 5 8 8 6 6 6 6 6 6 5 5 5 5 6 5 5 5 1 Ru ECP Def2-ECP 0 Ru 1 902.5143220000011 AuxInfo=1/1/N:13,24,43,54,11,15,22,26,41,45,52,56,62,9,17,20,28,39,47,50,58,60,65,8,19,38,49,4,30;103,85,74,83,84,72,73,81,82,70,71,96,97,94,95,98,80,69,93,31,33,5,35,91,92,37;2;3;1/E:(1,2,3,4)(5,6,7,8,9,10,11,12)(14,15,16,17,18,19,20,21)(22,23)(24,25,26,27)(28,29);(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(24,25);;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.3,25.3,26.3,27.3;2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1,25.1;;;/rA:106RuClClP4N4HHC3C3HC3HC3HC3HC3HC3C3HC3HC3HC3HC3HP4CHCHNHSC3C3HC3HC3HC3HC3HC3C3HC3HC3HC3HC3HCHCHHCHHHC3C3C3C3C3C3HHHHHC3C3C3C3C3C3HHHHHO1O1C3C3C3C3C3C3HHHHCHHH/rB:s1;s1;s1;s1;s5;s5;s4;s8;s9;s9;s11;s11;s13;s13;s15;s8s15;s17;s4;s19;s20;s20;s22;s22;s24;s24;s26;s19s26;s28;s1;s5;s31;s31;s33;s33;s35;s35;s30;s38;s39;s39;s41;s41;s43;s43;s45;s38s45;s47;s30;s49;s50;s50;s52;s52;s54;s54;s56;s49s56;s58;s4;s60;s60;s62;s62;s30s62;s65;s65;s60;s33;s69;s69;s70;s71;s72s73;s70;s71;s72;s73;s74;s31;s80;s80;s81;s82;s83s84;s81;s82;s83;s84;s85;s37;s37;s37;s93;s93;s94;s95;s96s97;s94;s95;s96;s97;s98;s103;s103;s103;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Method DFT(GTOs) Exchange WB97M-V Correlation WB97M-V PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.150000 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.850000 Range separation parameter mu (erf(mu*r12)/r12) 0.300000 NL short-range parameter 6.000000 NL long-range parameter 0.010000 RI-approximation to the Coulomb term is turned on Number of auxiliary basis functions 3420 RIJ-COSX (HFX calculated with COS-X)) on IntName C065 HFTyp RHF Charge 0 Mult 1 NEL 462 Dim 2550 ENuc 11050.8722242428 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVNR off 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 LIBINT 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 4.754e-06 Time for diagonalization 1.106 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 1.537 sec Total time needed 2.669 sec 0 1 RKS wB97M-V def2-TZVPP def2-TZVPP/C def2/J RIJCOSX TightSCF GRID6 CPCM NBO pal nprocs 16 cpcm SMD true SMDsolvent "THF" 902.5143220000011 AuxInfo=1/1/N:13,24,43,54,11,15,22,26,41,45,52,56,62,9,17,20,28,39,47,50,58,60,65,8,19,38,49,4,30;103,85,74,83,84,72,73,81,82,70,71,96,97,94,95,98,80,69,93,31,33,5,35,91,92,37;2;3;1/E:(1,2,3,4)(5,6,7,8,9,10,11,12)(14,15,16,17,18,19,20,21)(22,23)(24,25,26,27)(28,29);(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(24,25);;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.3,25.3,26.3,27.3;2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1,25.1;;;/rA:106RuClClP4N4HHC3C3HC3HC3HC3HC3HC3C3HC3HC3HC3HC3HP4CHCHNHSC3C3HC3HC3HC3HC3HC3C3HC3HC3HC3HC3HCHCHHCHHHC3C3C3C3C3C3HHHHHC3C3C3C3C3C3HHHHHO1O1C3C3C3C3C3C3HHHHCHHH/rB:s1;s1;s1;s1;s5;s5;s4;s8;s9;s9;s11;s11;s13;s13;s15;s8s15;s17;s4;s19;s20;s20;s22;s22;s24;s24;s26;s19s26;s28;s1;s5;s31;s31;s33;s33;s35;s35;s30;s38;s39;s39;s41;s41;s43;s43;s45;s38s45;s47;s30;s49;s50;s50;s52;s52;s54;s54;s56;s49s56;s58;s4;s60;s60;s62;s62;s30s62;s65;s65;s60;s33;s69;s69;s70;s71;s72s73;s70;s71;s72;s73;s74;s31;s80;s80;s81;s82;s83s84;s81;s82;s83;s84;s85;s37;s37;s37;s93;s93;s94;s95;s96s97;s94;s95;s96;s97;s98;s103;s103;s103;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Epsilon 7.4257 Refrac 1.3300 Rsolv 1.3000 Surface type GEPOL SES Epsilon function type CPCM Ru Cl P N H C S O 2.0700 2.3800 2.1200 1.8900 1.2000 1.8500 2.4900 2.2940 Solvent: THF Soln 1.4050 Soln25 1.4044 Sola 0.0000 Solb 0.4800 Solg 39.4400 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.8s) GEPOL surface points 4076 GEPOL Volume 6421.5868 GEPOL Surface-area 2420.5331 Calculating surface distance matrix done! ( 0.3s) Performing Cholesky decomposition & store done! ( 1.3s) Overall time for CPCM initialization 2.4s -4214.33324078 11050.87222424 -15265.20546502 -27845.56169348 12580.35622845 -0.04109494 -8356.65880234 4142.32556156 2.01738339 231.000093146706 231.000093146706 462.000186293413 -308.028112647863 -15.659013981734 -322.040224689165 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 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22.7072 22.7504 22.7999 22.8570 22.9651 23.0587 23.1065 23.1733 23.2007 23.2107 23.3027 23.3806 23.4768 23.4969 23.5760 23.6143 23.6262 23.7045 23.7789 23.8650 23.9054 24.0388 24.0603 24.1358 24.2127 24.2879 24.3550 24.3624 24.5076 24.5514 24.6037 24.6339 24.6906 24.7546 24.7727 24.8662 24.9484 24.9871 25.0695 25.1032 25.1322 25.2292 25.3144 25.3402 25.3822 25.4385 25.5416 25.5611 25.6657 25.6751 25.7680 25.8523 25.9266 25.9503 26.0673 26.1051 26.1189 26.1870 26.2485 26.3132 26.3373 26.4264 26.4956 26.5414 26.6104 26.6738 26.6955 26.8208 26.8440 26.9423 27.0712 27.1067 27.1404 27.1980 27.2587 27.2928 27.3842 27.4767 27.5360 27.5627 27.6863 27.7543 27.8451 27.8821 27.9677 28.0571 28.0753 28.0989 28.1623 28.2837 28.3474 28.4290 28.4943 28.5263 28.6204 28.6444 28.6722 28.8109 28.8794 28.9024 29.0277 29.0761 29.0918 29.1448 29.2755 29.2778 29.3359 29.3842 29.4520 29.5175 29.6488 29.6655 29.6858 29.7447 29.7636 29.8309 29.8700 29.9666 30.0564 30.0902 30.2135 30.2339 30.3686 30.4075 30.4351 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37.9326 37.9654 38.0442 38.0633 38.0933 38.1424 38.1782 38.2918 38.3501 38.3804 38.4078 38.4565 38.5281 38.5464 38.5648 38.6797 38.7113 38.7415 38.7888 38.8362 38.8853 38.9379 38.9703 38.9931 39.0809 39.0941 39.1772 39.2480 39.3074 39.3588 39.4129 39.4564 39.5286 39.5664 39.6452 39.6965 39.8352 39.8429 39.8632 39.9497 40.0332 40.0918 40.1923 40.2142 40.2542 40.2996 40.3223 40.4189 40.4542 40.5041 40.5315 40.6451 40.7126 40.7833 40.8115 40.8739 40.9378 40.9557 41.0156 41.0657 41.1412 41.1614 41.2021 41.2396 41.2839 41.3373 41.3906 41.4562 41.5690 41.5896 41.6578 41.7337 41.7612 41.9175 41.9221 42.0052 42.0469 42.0768 42.1255 42.2127 42.2748 42.3311 42.3755 42.4189 42.4782 42.5173 42.5829 42.7020 42.7397 42.7942 42.8415 42.9090 42.9726 43.0787 43.0918 43.1885 43.1936 43.2976 43.3430 43.4014 43.4506 43.5366 43.6060 43.6510 43.6714 43.7334 43.8308 43.9895 44.0730 44.1043 44.1562 44.1834 44.3217 44.3875 44.4264 44.4788 44.5005 44.5726 44.6610 44.7149 44.7958 44.8474 44.8763 44.9653 45.0127 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54.3436 54.4392 54.4859 54.6365 54.7003 54.7994 54.9107 54.9658 55.1034 55.1345 55.3295 55.4582 55.4940 55.6222 55.6273 55.7549 55.7661 55.8989 56.0432 56.0682 56.2201 56.2591 56.3534 56.4727 56.4933 56.5187 56.6512 56.6781 56.7007 56.8349 56.9393 56.9658 57.0152 57.1018 57.1642 57.2348 57.4071 57.4254 57.4740 57.6046 57.6552 57.7873 57.8893 57.9544 58.0053 58.1257 58.1961 58.3301 58.3666 58.4610 58.5115 58.5774 58.7178 58.7331 58.8026 59.0233 59.0948 59.1414 59.1783 59.3147 59.3635 59.3953 59.4185 59.4585 59.5788 59.6602 59.7067 59.8326 59.9113 59.9945 60.0251 60.1182 60.1950 60.3727 60.4386 60.5281 60.6144 60.6869 60.8148 60.9093 61.0734 61.1391 61.2142 61.3237 61.4522 61.5108 61.5804 61.6920 61.8412 61.8871 62.0120 62.0727 62.1675 62.2590 62.3053 62.4750 62.5420 62.6214 62.6403 62.7172 62.9371 63.0060 63.0643 63.1464 63.3766 63.3847 63.5343 63.6262 63.7105 63.8140 63.8426 63.9435 63.9811 64.1467 64.1511 64.2097 64.3373 64.5099 64.5613 64.6085 64.6694 64.7605 64.8409 64.9740 65.0929 65.1107 65.1903 65.2449 65.3432 65.4757 65.5604 65.6173 65.8313 65.8854 65.9733 66.1023 66.2866 66.3307 66.4045 66.4625 66.4834 66.5732 66.6577 66.7632 66.8187 66.8722 66.9113 67.0815 67.0906 67.1594 67.1981 67.2617 67.4522 67.4896 67.5905 67.6433 67.7106 67.9261 67.9463 68.0771 68.2141 68.2754 68.3460 68.5071 68.6142 68.7358 68.8554 68.9309 69.0106 69.1037 69.2256 69.2723 69.3630 69.5315 69.6129 69.8212 69.8547 69.9743 70.1160 70.1528 70.1812 70.2338 70.4743 70.5370 70.7736 70.8609 70.8922 71.0609 71.1118 71.2522 71.3099 71.3579 71.6058 71.6255 71.6774 71.8530 71.9216 72.0064 72.0610 72.2214 72.2799 72.4563 72.5440 72.5993 72.6483 72.8942 73.0155 73.0650 73.1611 73.2315 73.4806 73.6062 73.7209 73.8245 73.9283 74.0659 74.0771 74.2614 74.3419 74.4652 74.5410 74.6586 74.7742 74.8196 74.9721 75.0495 75.1588 75.2741 75.3222 75.4143 75.4872 75.5221 75.5927 75.6463 75.7024 75.8536 75.8824 75.9342 76.0281 76.1059 76.1391 76.2017 76.2206 76.2783 76.3368 76.3628 76.4031 76.4518 76.4686 76.5154 76.5936 76.6050 76.6796 76.7168 76.7431 76.8599 76.9286 77.0083 77.0680 77.1182 77.1641 77.2293 77.2935 77.3031 77.3696 77.4237 77.5008 77.5055 77.5968 77.6550 77.8466 77.8831 78.0295 78.0657 78.0678 78.0946 78.1238 78.2721 78.3530 78.3701 78.4262 78.4772 78.5239 78.5345 78.6141 78.7401 78.7530 78.7768 78.8272 78.8810 78.9397 79.0270 79.1147 79.1336 79.2486 79.2829 79.3764 79.4002 79.4881 79.5573 79.6658 79.8031 79.8397 79.8700 80.0509 80.1483 80.2360 80.2487 80.3050 80.4967 80.6304 80.6849 80.7247 80.7484 80.8971 80.9718 81.1476 81.1786 81.1849 81.3217 81.4120 81.4580 81.6007 81.6922 81.7170 81.8217 81.9028 81.9522 81.9818 82.0992 82.1947 82.2183 82.2535 82.4177 82.4955 82.5461 82.6579 82.7158 82.8139 82.9018 82.9699 82.9825 83.0786 83.1334 83.1973 83.2336 83.3387 83.3575 83.4232 83.5317 83.6003 83.6086 83.6389 83.7272 83.8562 83.9504 83.9893 84.0118 84.0332 84.1170 84.1553 84.1832 84.2317 84.2798 84.3440 84.4533 84.4784 84.5380 84.5770 84.6889 84.7397 84.7942 84.8217 84.8647 84.8897 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