Orca 4.2.1 RELEASE 1 2 3 4 5 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 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 Si F F N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 1 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 300.2736063999998 AuxInfo=1/0/N:10,15,17,16,18,11,13,12,14,22,19,7,20,21,8,9,2,3,6,5,4,1/E:(2,3,4,5)(6,7,8,9)(13,14)(15,16)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,19.2,20.2/rA:37SiFFNN2N2CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;;s1s4;s1;s1;s1;s8;s9;s8;s9;s11;s12;s13;s14;s4s6;s2s15s17;s3s16s18;s5s6;s7;s7;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 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 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on Number of auxiliary basis functions 1245 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 164 Dim 903 ENuc 1885.4838355731 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 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 7.770e-06 Time for diagonalization 0.519 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.198 sec Total time needed 0.718 sec 14 9 9 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 300.2736063999998 AuxInfo=1/0/N:10,15,17,16,18,11,13,12,14,22,19,7,20,21,8,9,2,3,6,5,4,1/E:(2,3,4,5)(6,7,8,9)(13,14)(15,16)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,19.2,20.2/rA:37SiFFNN2N2CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;;s1s4;s1;s1;s1;s8;s9;s8;s9;s11;s12;s13;s14;s4s6;s2s15s17;s3s16s18;s5s6;s7;s7;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX GRIDX6 NOFINALGRIDX grid4 nofinalgrid scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 8 cpcm smd true smdsolvent "WATER" 300.2736063999998 AuxInfo=1/0/N:10,15,17,16,18,11,13,12,14,22,19,7,20,21,8,9,2,3,6,5,4,1/E:(2,3,4,5)(6,7,8,9)(13,14)(15,16)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,19.2,20.2/rA:37SiFFNN2N2CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;;s1s4;s1;s1;s1;s8;s9;s8;s9;s11;s12;s13;s14;s4s6;s2s15s17;s3s16s18;s5s6;s7;s7;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Epsilon 78.3550 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES Epsilon function type CPCM Si F N C H 2.4700 1.7300 1.8900 1.8500 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.4s) GEPOL surface points 1476 GEPOL Volume 2247.4481 GEPOL Surface-area 1114.3205 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.6s -1272.29073500 1885.48383557 -3157.77457057 -5489.20345109 2331.42888052 -0.03086665 -2540.02004992 1267.72931491 2.00359810 82.000016070853 82.000016070853 164.000032141706 -108.343490403487 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 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24.0269 24.1926 24.2978 24.5494 24.6379 24.7821 24.9523 25.1677 25.4398 25.6645 25.8578 25.9514 26.3047 26.4744 26.6016 26.6562 26.9144 27.1320 27.2479 27.5224 27.6008 27.7437 27.8755 28.0481 28.1242 28.2011 28.4810 28.5498 28.7374 29.0414 29.1268 29.1684 29.4686 29.4999 29.5530 29.8358 29.9376 30.0924 30.2712 30.3643 30.4018 30.7657 30.8952 30.9520 31.2449 31.5117 31.6931 31.8012 32.0624 32.2627 32.3988 32.5983 32.6282 33.0588 33.3265 33.5946 33.6233 34.0217 34.1884 34.3996 34.5784 34.8138 34.8977 35.0285 35.1049 35.2593 35.4360 35.5412 35.8041 35.9586 36.5025 36.5908 36.6842 36.7564 36.8958 37.0716 37.2396 37.4719 37.6092 37.6882 37.8049 38.1632 38.2053 38.3715 38.6658 38.7597 38.8871 39.0662 39.2067 39.4691 39.5827 39.7656 39.8004 39.8908 40.0891 40.2215 40.2764 40.4227 40.8446 40.9649 41.0372 41.2971 41.4136 41.6419 41.9042 42.0869 42.1942 42.3363 42.4221 42.7196 42.8051 42.9386 43.2675 43.5343 43.6714 43.7562 43.8947 44.0559 44.1053 44.2577 44.4006 44.5186 44.8058 45.0341 45.1673 45.3985 45.5289 45.7151 45.7597 45.8834 45.9884 46.2829 46.4241 46.6799 46.9403 47.0133 47.3621 47.4195 47.7013 47.9401 48.2972 48.5198 48.7073 48.7846 49.0044 49.1177 49.2791 49.5388 49.7967 49.9338 49.9769 50.0484 50.2962 50.5150 50.8414 51.1253 51.2626 51.4776 51.6935 51.9061 52.0750 52.3979 52.4824 52.5766 53.0553 53.2003 53.5920 53.7239 53.9374 54.2286 54.4613 54.9549 55.4456 55.7895 56.0933 56.4869 56.6791 56.7109 57.0627 57.2006 57.4628 57.8016 57.9819 58.1954 58.3878 58.6633 58.9134 59.0927 59.4331 59.7830 60.0607 60.1884 60.6188 60.7530 61.1191 61.3687 62.0557 62.2073 62.7318 63.2965 63.5270 63.7126 64.3731 64.4946 64.6914 64.7544 65.0386 65.1431 65.3846 65.7066 65.8253 65.8508 66.0162 66.7134 66.9227 67.6172 67.8844 67.9581 68.1391 68.5179 68.9018 69.4704 69.6266 69.8261 70.2542 70.8014 70.9190 71.2008 71.7325 72.6124 72.8251 73.2696 73.9442 74.1643 74.4056 74.6731 74.7989 75.0400 75.3373 75.6024 76.3053 76.4047 76.4636 76.8413 77.0432 77.3161 77.3387 77.6886 77.7793 77.8552 77.9438 78.3899 78.5854 78.6936 78.7790 78.9222 79.0135 79.1015 79.2729 79.5664 79.6061 79.6797 79.8253 79.9327 80.0831 80.1949 80.5693 80.8836 80.9522 81.1462 81.3661 81.4602 81.5442 81.7057 82.0926 82.2455 82.3102 82.4365 82.5488 82.7900 82.9072 82.9374 83.1582 83.5331 83.6032 83.7848 83.9090 84.0518 84.2695 84.3331 84.4721 84.5994 84.7169 85.1848 85.2792 85.4906 85.6409 85.6656 85.7518 85.9183 86.1518 86.3007 86.3905 86.7558 86.8419 87.0221 87.2464 87.3769 87.7393 87.8091 87.9797 88.0884 88.4483 88.5066 88.7270 88.8613 88.9411 89.0803 89.2764 89.4959 89.5884 89.7158 89.8290 90.0022 90.0877 90.3543 90.5191 90.5808 90.6768 91.0214 91.0749 91.2280 91.4573 91.5587 91.6233 91.7919 91.9991 92.0286 92.3949 92.5278 92.6685 92.8716 93.0997 93.1733 93.3802 93.5597 93.6270 94.1337 94.3006 94.4157 94.7151 94.8310 94.9941 95.1309 95.2051 95.2326 95.4486 95.7924 96.0841 96.2054 96.3549 96.5122 97.2562 97.3836 97.5477 97.7419 97.7965 97.9827 98.1441 98.4334 98.5629 98.7256 98.9152 99.0613 99.1174 99.3080 99.5790 99.6988 99.7955 99.8176 100.2048 100.4411 100.6953 100.7872 100.9801 101.1950 101.2276 101.3799 101.5915 101.6815 102.1218 102.6603 102.9627 103.1220 103.1878 103.3148 103.4589 103.6263 103.7638 104.0297 104.1690 104.5110 104.6756 104.8845 104.9817 105.1010 105.7520 105.8412 106.0476 106.2194 106.3264 106.5584 106.7994 106.8631 107.0226 107.0832 107.3451 107.5729 107.6967 107.8866 107.9949 108.3542 108.4744 108.6332 108.8353 109.1712 109.4764 109.6329 109.7724 109.9211 110.0586 110.3804 110.7437 110.9450 111.0739 111.7641 111.7961 112.0847 112.2219 112.3157 112.6438 112.8774 113.1070 113.2232 113.3904 113.7901 113.8120 113.8981 114.0821 114.2068 114.3379 114.7438 115.0361 115.0982 115.2782 115.4392 115.6126 115.8689 116.2035 116.3486 116.6858 117.3292 117.5732 117.7442 117.8602 118.1828 118.3471 118.4530 118.5567 118.7263 118.9090 119.0162 119.1601 119.2828 119.4565 119.8784 120.2434 120.3806 120.6975 120.7346 120.8813 120.9923 121.0232 121.1538 121.5772 121.7450 121.8957 122.0624 122.7251 122.8794 123.1295 123.5827 123.7809 124.1158 125.0981 126.0968 126.2584 126.3578 126.5760 126.6860 127.0359 127.2419 127.6069 128.1495 128.6263 128.9625 128.9909 129.1414 129.7443 129.9287 130.3475 130.8795 131.0594 131.3364 131.4691 131.5275 131.7739 131.8555 131.9108 132.0331 132.1605 132.1984 132.7468 133.0337 133.4779 133.8611 134.1247 134.3684 134.8292 135.1459 135.8833 136.4187 136.7578 137.1811 137.5998 137.8972 137.9729 138.3584 138.4552 138.6107 138.8154 138.9303 139.1536 139.2505 139.3227 139.7929 140.4005 140.5263 141.2894 141.5750 142.0098 142.3519 143.0886 143.3150 143.4420 143.6360 143.9009 143.9508 144.1814 144.2314 144.5830 144.8233 144.8637 144.9907 145.7264 146.2730 146.4163 146.5935 146.8142 147.7305 147.9651 148.0874 148.4088 148.5066 148.8976 149.0523 149.3038 149.5957 149.8816 150.2627 150.5612 150.8646 151.2171 151.3541 152.0017 152.4368 153.1423 154.2845 155.1884 155.2426 155.5105 156.1756 156.5299 156.8168 156.8693 157.1062 157.1986 157.5346 157.8548 158.3022 158.6446 159.2094 159.3485 159.4658 159.6453 160.1411 161.1422 161.3019 161.9865 166.6490 169.8025 170.3597 170.7649 172.2931 174.4501 175.2341 175.7145 182.9651 187.3735 189.4156 189.4455 189.8672 189.8964 190.4579 192.7019 192.7152 193.5738 195.9019 196.4490 196.6764 199.9384 199.9463 205.8327 205.8397 211.8811 211.9121 229.6908 229.7226 235.2091 235.3752 240.9220 240.9319 247.7102 247.7775 247.9632 248.0138 342.0859 617.1257 620.3891 629.0307 629.3889 631.1741 631.7377 633.4618 634.1810 636.5284 637.4375 639.5157 641.2850 645.6379 649.8243 653.6308 654.0710 879.0598 884.3167 899.9791 1562.4881 1562.6507 0.0000000 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 Si F F N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.500856 -0.223233 -0.224735 0.116388 -0.325943 -0.414412 -0.181018 -0.108823 -0.071173 -0.382728 -0.160298 -0.140948 -0.169082 -0.143081 -0.222400 -0.234175 -0.212604 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