Orca 4.2.1 RELEASE 1 2 3 4 5 6 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 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 37 38 39 Si F O N N N 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 H H H H H 1 2 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 273.2532031999998 AuxInfo=1/0/N:10,11,12,14,15,16,17,9,7,20,18,13,19,8,2,6,5,4,3,1/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,16.2,17.2/rA:40SiFONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s1;s3s7;s4s8;s1;s1;s1;s8;s13;s13;s14;s15;s4s6;s2s16s17;s5s6;s7;s7;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s3;s14;s15;s16;s17;s18;s20;/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 1202 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 156 Dim 911 ENuc 1790.9684740654 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 6.723e-06 Time for diagonalization 0.355 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.188 sec Total time needed 0.547 sec 14 9 8 7 7 7 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 1 1 1 1 1 273.2532031999998 AuxInfo=1/0/N:10,11,12,14,15,16,17,9,7,20,18,13,19,8,2,6,5,4,3,1/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,16.2,17.2/rA:40SiFONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s1;s3s7;s4s8;s1;s1;s1;s8;s13;s13;s14;s15;s4s6;s2s16s17;s5s6;s7;s7;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s3;s14;s15;s16;s17;s18;s20;/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" 273.2532031999998 AuxInfo=1/0/N:10,11,12,14,15,16,17,9,7,20,18,13,19,8,2,6,5,4,3,1/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,16.2,17.2/rA:40SiFONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s1;s3s7;s4s8;s1;s1;s1;s8;s13;s13;s14;s15;s4s6;s2s16s17;s5s6;s7;s7;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s3;s14;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Epsilon 78.3550 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES Epsilon function type CPCM Si F O N C H 2.4700 1.7300 1.5200 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 1520 GEPOL Volume 2190.3194 GEPOL Surface-area 1059.1616 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.7s -1174.49007504 1790.96847407 -2965.45854910 -5166.58583796 2201.12728886 -0.02999605 -2344.55528376 1170.06520873 2.00378173 78.000104457613 78.000104457613 156.000208915226 -100.448503915488 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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77.5917 77.8861 78.2990 78.4658 78.6705 78.7982 78.9992 79.3169 79.3620 79.5968 79.7242 79.7752 79.8830 80.0139 80.2305 80.2919 80.4290 80.8171 80.8870 81.0350 81.2430 81.3684 81.5201 81.6039 81.8674 82.1593 82.3971 82.6001 82.8727 82.9225 82.9531 83.1691 83.2991 83.4440 83.7765 83.9376 84.0894 84.1760 84.4747 84.7923 84.8709 85.0749 85.2369 85.3543 85.5172 85.5971 85.8289 86.0268 86.3627 86.4132 86.5233 86.6005 86.6991 86.8759 86.9504 87.2464 87.4271 87.5913 87.6648 87.8640 87.9233 88.0137 88.3157 88.4729 88.6147 88.9235 89.0912 89.3237 89.5483 89.5793 89.6736 89.7568 90.0440 90.1422 90.2583 90.5359 90.6680 90.6796 90.9208 91.2152 91.3886 91.4256 91.6903 91.7759 92.0726 92.5535 92.5752 92.8946 92.9137 93.1161 93.2611 93.4227 93.5962 93.8647 93.9700 94.1246 94.3405 94.6035 94.6071 94.7963 95.0502 95.3318 95.5662 95.5815 95.7859 95.9582 96.0655 96.4115 96.4853 96.6432 96.8649 97.0801 97.2600 97.4055 97.5478 97.7273 97.7643 97.9486 98.0449 98.2195 98.5838 98.7620 99.0448 99.2798 99.4741 99.5523 99.6684 99.8093 99.8834 100.0275 100.3188 100.5143 100.7492 100.9544 101.1190 101.1940 101.4897 101.6129 101.8529 101.9317 102.2016 102.4181 102.4689 102.7108 102.8576 102.9881 103.1990 103.2895 103.4400 103.5164 103.7367 103.8512 104.1586 104.3128 104.4786 104.7027 105.0173 105.2287 105.5755 105.8458 106.0129 106.2931 106.4459 106.6104 106.7345 106.9926 107.1565 107.3698 107.5442 107.8457 107.9750 107.9829 108.2098 108.3346 108.5948 108.9893 109.3637 109.4741 109.6110 109.8274 109.8634 110.2579 110.6034 110.7105 111.1647 111.2484 111.4356 111.5740 111.6865 111.8098 111.9082 112.2446 112.3727 112.5138 112.6784 112.9542 113.1789 113.4722 113.6194 113.7118 114.1485 114.3036 114.5061 114.6451 114.8495 115.0069 115.2036 115.4227 115.4953 115.5994 115.6900 115.8111 116.1074 116.1467 116.4439 116.6405 116.6985 116.9990 117.1137 117.7251 117.8646 118.2627 118.3969 118.4650 118.7281 118.8470 119.0849 119.1411 119.2996 119.4022 119.4329 119.6026 119.6253 119.8608 120.0797 120.2128 120.2909 120.6356 120.7517 121.0232 121.2193 121.7811 121.8668 122.2060 122.5002 123.0056 123.2245 123.5539 123.7596 124.7429 124.8607 125.2794 125.9568 126.1043 126.1801 126.3998 126.7753 126.8925 127.1355 127.1814 127.5171 127.7336 127.9439 128.0970 128.2461 128.4407 128.7455 128.9390 129.1192 129.5626 129.6161 130.0753 130.3975 131.2699 131.4756 131.7914 132.0099 132.2836 132.8316 133.0546 133.5521 133.6645 133.9782 134.0620 134.4010 134.8773 135.2559 135.4870 135.8140 135.8468 136.0656 136.4917 136.6372 137.0752 137.4148 138.0213 138.4777 138.6092 138.6961 138.7609 139.2477 139.4169 139.6006 140.0626 140.1998 140.5039 140.5518 140.6710 141.1947 141.3116 141.7415 141.8728 141.9739 142.2642 142.3411 142.4150 142.6490 142.8449 143.4021 143.6452 143.7165 143.7857 143.9708 144.1180 144.4986 144.7499 144.7646 144.9137 145.0689 145.2182 145.4875 146.0869 146.4384 146.4694 147.0333 147.6761 147.9104 148.1375 148.5902 148.9720 149.1373 149.2493 149.5001 149.6267 150.0382 150.1683 150.4435 150.5334 150.8757 151.0206 151.1739 151.4003 151.8836 152.1843 152.3410 152.4315 152.8053 153.5110 154.3071 154.7274 154.9402 155.8894 156.0303 156.2350 156.4010 156.6835 156.8223 157.1490 157.1967 157.6544 157.9185 158.1430 158.5075 158.8370 158.9136 159.1466 159.5258 160.2982 160.5641 161.3954 162.4600 162.6405 162.9855 165.6712 167.4729 169.1861 171.1617 171.4481 173.0635 175.3723 179.3620 180.4306 183.0662 185.5694 186.1796 186.7551 187.0119 189.1805 189.4701 189.5406 189.9518 192.7371 193.4016 196.0180 197.1301 198.2307 200.0076 205.4287 206.0367 209.6013 212.1034 229.7668 235.5697 240.9705 247.8839 248.2450 333.9930 621.8361 627.5615 633.7167 634.9736 635.5359 638.2736 639.2270 640.5466 643.3599 644.2930 645.0830 645.8980 649.3152 657.3307 879.1016 883.5294 902.4426 1213.1829 1562.9190 -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 37 38 39 Si F O N N N 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 H H H 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