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 1838.7014114539 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 7.887e-06 Time for diagonalization 0.469 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.205 sec Total time needed 0.677 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! ( 0.3s) GEPOL surface points 1343 GEPOL Volume 2235.9154 GEPOL Surface-area 1139.9766 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.5s -1272.29155380 1838.70141145 -3110.99296525 -5395.33407287 2284.34110762 -0.02701007 -2539.99654447 1267.70499067 2.00361801 81.999945820155 81.999945820155 163.999891640310 -108.339656894969 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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77.7501 77.9446 78.2912 78.4955 78.7231 78.7717 78.8658 79.0967 79.3106 79.4541 79.6114 79.7255 79.7847 79.8808 80.0107 80.3816 80.5315 80.5967 80.8070 81.1803 81.2517 81.4008 81.5695 81.8787 81.9367 82.0967 82.2272 82.3517 82.4419 82.6318 82.9099 83.1180 83.2294 83.4633 83.4809 83.6336 83.7308 83.7750 83.9799 84.1730 84.3405 84.5427 84.7819 84.8863 84.9960 85.1360 85.2824 85.3835 85.5999 85.7368 85.8679 86.0180 86.2898 86.2995 86.4624 86.9976 87.0999 87.3393 87.3641 87.7220 87.8991 88.1993 88.3625 88.4745 88.5208 88.6457 88.7091 88.9723 89.1805 89.2246 89.2772 89.3991 89.5717 89.8529 89.8904 90.1829 90.2341 90.4585 90.6220 90.6548 90.7906 90.9740 91.0595 91.4315 91.4583 91.7116 91.8311 92.0823 92.3959 92.5373 92.6091 92.7870 92.8774 93.0582 93.1916 93.4117 93.6658 93.9788 94.0863 94.3362 94.6748 94.8096 94.8461 95.0639 95.0977 95.3054 95.4511 95.6182 95.9319 96.0980 96.3943 96.5535 97.2085 97.4738 97.5848 97.6123 97.8373 97.9905 98.1483 98.2749 98.4486 98.5291 98.7078 99.0853 99.2932 99.3220 99.4341 99.6113 99.8423 99.9471 100.0304 100.1503 100.3973 100.6767 100.7804 100.8772 101.1625 101.4388 101.5545 101.7612 101.9387 102.2431 102.8504 103.0452 103.1373 103.3622 103.3749 103.6552 103.6978 103.7525 103.8866 104.5284 104.5888 104.6976 105.0923 105.1573 105.7680 105.8018 105.9429 106.0395 106.1822 106.5611 106.6048 106.7499 106.8960 107.0860 107.0936 107.2964 107.5592 107.7795 108.1654 108.3274 108.5723 108.8950 109.0198 109.1962 109.2581 109.5458 109.6561 109.8937 110.0314 110.3860 110.4392 110.6646 110.9522 111.2282 111.5238 111.9690 112.0775 112.2143 112.2895 112.5991 112.6733 113.1221 113.2412 113.3683 113.6343 113.8526 114.0397 114.1432 114.2884 114.6263 114.8973 115.1798 115.3383 115.5266 115.5823 115.9927 116.2641 116.6999 116.8631 116.9212 117.4395 117.9529 118.0098 118.1003 118.1597 118.3382 118.6535 118.6864 118.7681 118.9275 119.1613 119.3120 119.4911 119.7443 119.9604 120.2520 120.5135 120.6227 120.6844 120.8461 120.9171 121.1174 121.3369 121.4767 121.7429 121.8037 122.2821 122.6774 123.0547 123.2747 123.6474 124.0072 125.2846 125.9753 126.2283 126.3454 126.5793 126.8062 126.9653 127.1303 127.2808 127.7860 128.4844 128.6459 128.9968 129.2448 129.3082 130.0960 130.2247 130.7981 130.9379 131.3297 131.4979 131.5206 131.6435 131.8790 132.0249 132.0532 132.1215 132.5316 132.6040 133.1580 133.2078 133.4661 134.1386 134.4480 134.6642 135.1200 135.5441 135.8207 136.6731 136.7780 137.2541 137.7738 138.2391 138.3388 138.5349 138.6320 138.6921 138.8994 138.9740 139.2912 139.7023 139.7919 140.4326 140.8831 141.1982 141.2408 141.9283 142.3653 142.7862 143.1337 143.2438 143.5325 143.6164 143.8275 143.9257 144.0349 144.3354 144.7517 145.0370 145.2557 145.7486 145.8716 146.4067 146.4604 147.1691 147.6972 148.0470 148.3028 148.4355 148.5481 148.9522 149.3950 149.7031 149.8192 150.0425 150.6560 151.0399 151.2835 151.5732 151.7476 151.9687 152.4953 152.9915 154.5288 155.1953 155.4146 156.0200 156.3373 156.5413 156.7702 157.0355 157.1837 157.3409 157.5489 157.7765 158.3282 158.6093 158.8558 159.0613 159.2251 159.5847 160.0869 160.9163 161.2828 161.4759 166.4442 169.8048 170.2646 170.7134 172.7445 174.5332 174.8179 175.6091 183.0401 186.8532 189.4240 189.4358 189.8854 189.8927 191.2736 192.7119 192.7166 192.9429 195.9550 196.2946 197.1893 199.9416 199.9513 205.8408 205.9116 211.8969 211.9091 229.7004 229.7114 235.2236 235.2950 240.9292 240.9392 247.7252 247.7505 247.9696 247.9925 341.5123 616.6841 618.3333 628.4998 629.0738 630.9864 631.6516 633.4085 633.8124 636.3786 636.9245 638.9244 640.4095 646.4770 649.3953 653.3785 653.8401 878.6702 883.6062 900.9822 1562.5236 1562.5933 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 0.463141 -0.223840 -0.224409 0.125352 -0.373057 -0.423648 -0.175624 -0.122134 -0.095114 -0.415111 -0.175368 -0.135423 -0.118758 -0.129855 -0.213172 -0.237374 -0.227468 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0.8914 1.3663 1.5902 1.5542 1.3923 0.9678 0.9709 1.3264 1.3243 1.3345 1.3228 0.9647 0.9691 0.9723 1.4069 0.9831 1.4084 0.9423 1.4019 0.9732 1.3942 0.9815 1.3968 0.9868 1.4078 0.9885 1.4090 0.9875 1.4039 0.9869 0.9525 0.9663 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 -0.017787157 -1272.309340954868 -1.89252 3.19016 1.29764 11.28281 -11.34364 -0.06082 3.02868 -3.22589 -0.19721 1.31395 3.33980