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 1893.9276810564 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 7.472e-06 Time for diagonalization 0.468 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.194 sec Total time needed 0.665 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 1389 GEPOL Volume 2252.6443 GEPOL Surface-area 1117.1555 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.7s -1272.29240974 1893.92768106 -3166.22009079 -5505.95636436 2339.73627357 -0.03012307 -2539.99891477 1267.70650504 2.00361748 82.000151476868 82.000151476868 164.000302953736 -108.340219788060 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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78.0187 78.0982 78.4919 78.6837 78.7710 78.8622 79.0708 79.2850 79.3594 79.6223 79.6687 79.7097 79.8716 79.9767 80.0953 80.2481 80.4873 80.7524 80.8396 81.1556 81.3444 81.4248 81.6455 81.8064 81.8949 82.3775 82.4349 82.4708 82.6460 82.6902 82.8369 82.9646 83.0857 83.3015 83.4606 83.5647 83.6568 84.0090 84.2177 84.2834 84.5089 84.7021 84.8745 85.1498 85.2494 85.3338 85.5629 85.5817 85.7628 85.9463 86.0829 86.2243 86.3116 86.4556 86.6299 87.2006 87.3381 87.3987 87.5865 87.8613 87.9174 88.2932 88.5086 88.6452 88.6868 88.7727 88.8494 89.1042 89.1685 89.3042 89.3889 89.6428 89.8011 89.9337 90.0966 90.1548 90.3045 90.5004 90.7701 90.9277 91.1894 91.2970 91.3506 91.5497 91.6807 91.8683 91.9706 92.1751 92.2183 92.3352 92.8223 92.9458 93.1222 93.2848 93.3120 93.6618 93.9410 94.0110 94.2844 94.4244 94.5766 94.5966 94.9724 95.0437 95.2328 95.3544 95.4541 95.6033 96.0157 96.2514 96.3586 96.6581 97.3329 97.4368 97.6172 97.7656 97.9778 98.0425 98.1995 98.3300 98.5467 98.7357 98.8155 98.9846 99.1621 99.2919 99.4952 99.7984 99.9038 99.9402 100.1626 100.1858 100.2937 100.6864 100.8200 101.1281 101.3325 101.5934 101.7906 102.0052 102.1589 102.2940 102.7510 103.1532 103.2272 103.3263 103.4772 103.5455 103.7393 103.9337 104.1138 104.5295 104.7341 104.8454 104.8884 105.2631 105.7103 105.9988 106.1168 106.1479 106.3412 106.5766 106.8108 107.0055 107.0625 107.1578 107.2820 107.3840 107.6128 107.8795 108.0384 108.5471 108.6226 108.7922 108.9639 109.3097 109.4786 109.6093 109.8196 109.9535 110.3040 110.5428 110.5767 110.9223 111.1654 111.5963 111.9381 112.1036 112.2194 112.4438 112.7202 112.8837 113.1181 113.1996 113.4488 113.5822 113.8577 113.9223 114.2421 114.4558 114.5902 114.8798 114.9445 115.1733 115.2079 115.4434 115.5954 115.8481 116.0451 116.2468 116.7356 117.2736 117.6022 117.8316 117.9183 118.2204 118.3608 118.4278 118.4892 118.5167 118.8384 118.8918 119.1180 119.4790 119.5771 119.5880 120.3926 120.5856 120.6692 120.7329 120.8651 120.9596 121.0786 121.3195 121.3938 121.8151 122.0074 122.1059 122.2926 122.8282 123.1131 123.4535 123.7338 124.2820 125.2165 126.1288 126.2534 126.3988 126.5763 126.7680 126.9191 127.0871 127.4047 128.2680 128.4581 128.8670 129.1795 129.2377 129.8036 130.0927 130.3470 130.6585 130.8935 131.1329 131.4118 131.5263 131.6891 131.8221 131.8949 132.0481 132.2352 132.3578 132.7551 133.3407 133.5949 133.8916 134.1687 134.5532 134.8639 135.0064 135.4533 136.2021 136.9417 137.1009 137.5704 137.6893 138.1551 138.3493 138.4094 138.5055 138.7623 138.9003 139.1811 139.4312 139.4619 139.6488 140.2939 140.4725 141.2743 141.4424 142.1654 142.2819 143.0502 143.1706 143.3190 143.4966 143.8110 143.9427 144.0479 144.1406 144.3824 144.6689 145.0313 145.0994 145.3318 145.7157 146.4041 146.6594 147.2198 147.5090 148.0092 148.3097 148.4685 148.5469 148.7343 148.9911 149.3783 149.5773 149.8234 150.2071 150.5100 150.7007 151.1768 151.4987 152.1538 152.7009 153.2747 154.5489 155.1379 155.2612 155.4951 156.1704 156.4113 156.5769 156.8913 157.0647 157.1160 157.6179 157.7822 158.1940 158.5712 159.1226 159.2136 159.3065 159.7008 160.1359 161.2981 161.3613 161.7449 166.9353 169.8736 170.2392 170.6087 172.1714 174.4265 175.2122 175.5903 183.0382 187.5327 189.4134 189.4248 189.8700 189.8894 190.6338 192.7064 192.7136 193.1809 195.9211 196.3158 196.3792 199.9493 199.9566 205.8570 205.8727 211.9131 211.9365 229.6975 229.7085 235.1935 235.3310 240.9342 240.9389 247.7192 247.7510 247.9909 248.0171 342.3597 616.7757 619.0380 628.7115 628.9540 631.1518 631.8950 633.4718 634.0869 636.6926 637.5065 638.9979 640.9423 645.5331 649.9086 653.4641 653.8537 878.0436 883.1520 900.2540 1562.4986 1562.6189 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 0.457443 -0.222851 -0.223533 0.125806 -0.344864 -0.413532 -0.184861 -0.050923 -0.055299 -0.434327 -0.124873 -0.123925 -0.181556 -0.167236 -0.230981 -0.233102 -0.215170 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