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 1880.1238653541 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 7.735e-06 Time for diagonalization 0.490 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.199 sec Total time needed 0.692 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! ( 0.2s) GEPOL surface points 1307 GEPOL Volume 2256.5638 GEPOL Surface-area 1117.5933 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.4s -1272.29248610 1880.12386535 -3152.41635146 -5478.36773673 2325.95138527 -0.02924287 -2540.02010876 1267.72762266 2.00360082 81.999924239306 81.999924239306 163.999848478612 -108.343281462858 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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78.1391 78.2541 78.5584 78.6509 78.8351 78.9037 79.0225 79.1150 79.1916 79.4264 79.5676 79.6714 79.7955 79.8937 79.9915 80.2855 80.5832 80.8176 81.1148 81.2029 81.2872 81.5463 81.6260 81.7838 81.9657 82.2189 82.2802 82.4885 82.5891 82.6665 82.9299 83.2040 83.3046 83.3814 83.4853 83.7126 83.7799 84.0175 84.2264 84.3206 84.5998 84.7771 84.8356 85.0684 85.1197 85.2148 85.6167 85.7521 85.7901 85.9194 86.0199 86.1737 86.3479 86.3874 86.5133 86.9988 87.1161 87.4559 87.5175 87.7403 87.8220 88.0116 88.4020 88.4225 88.6931 88.8170 88.8752 89.0924 89.2318 89.3279 89.5435 89.6640 89.6754 89.8773 90.1738 90.2990 90.4094 90.6638 90.7941 90.8900 90.9461 91.1406 91.2380 91.3448 91.6515 91.7562 91.9197 92.1723 92.3427 92.4423 92.7556 92.8905 92.9463 93.2001 93.2908 93.4438 93.5733 94.0670 94.3690 94.4358 94.7316 94.7993 94.9868 95.1304 95.2511 95.4030 95.4971 95.8908 96.1208 96.1867 96.3229 96.5915 97.0615 97.2555 97.5527 97.6733 97.7836 97.9501 98.1375 98.4642 98.6089 98.6858 98.9692 99.0072 99.1620 99.4377 99.4540 99.6678 99.8527 99.9601 100.1960 100.2796 100.5835 100.7207 100.8494 101.0816 101.2329 101.2978 101.5786 101.9349 102.0602 102.3322 102.8905 103.0276 103.0586 103.3211 103.3825 103.5275 103.7487 103.8062 104.0595 104.2960 104.5558 104.7491 104.8630 105.4496 105.8027 105.8615 106.0123 106.1773 106.4380 106.5185 106.6483 106.8033 106.9642 107.1991 107.2138 107.4128 107.6814 107.8176 108.1057 108.4378 108.6562 108.8231 108.9090 109.1958 109.3180 109.4763 109.7598 109.9690 110.2990 110.3685 110.6295 110.9917 111.1479 111.3526 111.7851 112.0716 112.1791 112.2439 112.5722 112.6940 112.8503 113.1556 113.4180 113.7141 113.8393 113.9759 114.1542 114.3229 114.5705 114.6914 114.9620 114.9828 115.1928 115.3189 115.6412 115.8588 116.2331 116.4151 117.0858 117.3436 117.4128 117.5448 117.7906 118.1022 118.2689 118.3113 118.4909 118.7171 118.9153 118.9647 119.1360 119.1958 119.5162 119.7913 120.0873 120.4175 120.4493 120.5534 120.7157 120.9216 121.0171 121.0668 121.1087 121.7850 121.9313 122.0606 122.1743 122.7047 123.2867 123.3305 123.9214 124.0135 124.9762 126.0707 126.2960 126.5396 126.6007 126.9132 127.0129 127.2329 127.4306 127.8043 128.4960 128.7967 128.9657 129.0519 129.4084 129.9777 130.3003 130.7285 131.2200 131.2792 131.4274 131.6129 131.7225 131.8325 132.0318 132.0867 132.1359 132.7013 133.0312 133.1196 133.5667 133.8705 134.2459 134.6182 134.9516 135.0672 135.7659 136.2108 136.6121 136.9319 137.4360 137.7502 138.1775 138.3239 138.3467 138.5116 138.7891 138.8505 138.9614 139.1711 139.2930 139.8013 140.5052 140.9861 141.1791 141.4773 141.8973 142.3548 142.9170 143.0951 143.2739 143.4533 143.5562 143.8624 144.0464 144.2120 144.5143 144.8355 144.9758 145.3823 145.8658 146.2766 146.3862 146.9672 147.3380 147.8905 148.0057 148.1841 148.5307 148.6367 148.8659 149.1220 149.2806 149.7324 150.0362 150.3578 150.5731 150.9472 151.2457 151.6320 151.9650 152.3550 152.7160 154.4809 155.0254 155.3696 155.7539 156.1879 156.6287 156.7708 157.0718 157.1454 157.2923 157.4930 157.8719 158.3496 158.6953 159.0689 159.1960 159.4167 159.5225 160.1418 160.9362 161.2658 161.5385 166.4412 169.7503 170.3651 170.8714 172.5526 174.3998 175.1519 175.5857 182.9836 187.4126 189.4227 189.4411 189.8644 189.8966 190.3534 192.7051 192.7118 193.5136 195.9101 196.4579 197.1625 199.9339 199.9422 205.8259 205.8409 211.8793 211.8971 229.6995 229.7182 235.2058 235.3648 240.9254 240.9329 247.7187 247.7658 247.9617 247.9903 342.0976 616.8905 620.1306 628.9531 629.2858 631.1818 631.6942 633.4890 633.9738 636.4656 637.3530 639.8275 640.7920 646.0149 649.7301 653.5126 653.9877 878.6204 883.6226 900.8322 1562.4785 1562.6256 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 0.519817 -0.224513 -0.223707 0.129396 -0.358161 -0.412199 -0.181317 -0.086475 -0.120681 -0.392972 -0.127275 -0.166390 -0.148112 -0.151304 -0.232031 -0.215700 -0.229174 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0.8868 1.3666 1.6029 1.5534 1.3988 0.9777 0.9664 1.2997 1.3069 1.3408 1.3034 0.9685 0.9699 0.9665 1.4024 0.9835 1.4026 0.9796 1.4019 0.9934 1.4065 0.9891 1.4083 0.9879 1.4009 0.9865 1.4043 0.9866 1.4026 0.9858 0.9582 0.9670 0 6 0 7 0 8 0 9 1 19 2 20 3 4 3 6 3 18 4 21 5 18 5 21 6 22 6 23 7 10 7 12 8 11 8 13 9 24 9 25 9 26 10 14 10 27 11 15 11 28 12 16 12 29 13 17 13 30 14 19 14 31 15 20 15 32 16 19 16 33 17 20 17 34 18 35 21 36 -0.019151040 -1272.311637143298 -5.13552 3.75385 -1.38166 8.92838 -9.66582 -0.73745 5.50998 -5.13436 0.37562 1.61056 4.09373