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 1785.2737633851 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 6.584e-06 Time for diagonalization 0.303 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.174 sec Total time needed 0.479 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 1398 GEPOL Volume 2187.8795 GEPOL Surface-area 1070.4415 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.6s -1174.48984536 1785.27376339 -2959.76360874 -5155.22427166 2195.46066292 -0.02941635 -2344.55187918 1170.06203382 2.00378425 77.999716468307 77.999716468307 155.999432936613 -100.447141064839 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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77.7907 77.9117 78.0916 78.3126 78.5951 78.8460 78.9337 79.1803 79.3248 79.4943 79.6216 79.7473 79.8392 80.0282 80.1681 80.2593 80.5110 80.6315 80.6778 81.1238 81.2992 81.3616 81.4875 81.5361 81.7810 82.0080 82.0735 82.3306 82.5035 82.8009 82.9540 83.1418 83.3412 83.4175 83.7292 83.7444 84.0707 84.4252 84.5931 84.7378 85.0604 85.0793 85.2067 85.3342 85.4295 85.6471 85.7738 86.0938 86.4227 86.4729 86.5119 86.5903 86.8234 87.0009 87.0364 87.1080 87.3845 87.4887 87.5630 87.7278 87.8848 88.0578 88.3709 88.4225 88.5209 88.6897 88.7904 89.1721 89.3637 89.5473 89.5822 89.8953 89.9827 90.1542 90.2909 90.4905 90.6234 90.7655 90.7871 91.0446 91.3228 91.5648 91.7866 91.9193 91.9947 92.4650 92.5642 92.6712 92.8280 93.0220 93.2966 93.5312 93.6225 93.7665 93.9377 94.0186 94.4453 94.6738 94.6883 94.7897 95.0070 95.1883 95.4712 95.5414 95.6797 95.7744 96.1359 96.1959 96.3436 96.4575 96.6186 96.8380 97.1423 97.2756 97.4151 97.5869 97.6130 98.0042 98.0363 98.2927 98.4710 98.5613 99.0920 99.1436 99.2988 99.5897 99.7404 99.7656 100.0047 100.1728 100.2036 100.4818 100.7107 101.0787 101.1546 101.1986 101.4160 101.5831 101.7960 102.0351 102.2201 102.3126 102.4092 102.6645 102.7361 102.9239 103.0620 103.1658 103.3774 103.5172 103.5692 103.8667 104.0585 104.4828 104.6335 104.8270 104.8526 104.9984 105.4583 105.8291 106.0069 106.1912 106.2633 106.4435 106.6445 107.0620 107.1573 107.3705 107.5542 107.7645 107.9490 108.0966 108.2795 108.4760 108.6985 108.8040 108.9031 109.2917 109.4087 109.6894 109.9548 110.1197 110.3504 110.6635 110.9408 110.9712 111.4370 111.4646 111.6640 111.7395 111.9434 112.0817 112.2598 112.5565 112.8159 112.8836 113.0120 113.5320 113.5483 113.6693 114.1597 114.2103 114.3633 114.4763 114.6388 114.9112 115.1842 115.2697 115.4114 115.6648 115.8110 115.8943 115.9601 116.1589 116.2363 116.5738 116.7295 117.0318 117.3088 117.7589 117.9745 118.0190 118.1883 118.4067 118.7608 118.9160 119.0425 119.0980 119.1585 119.4071 119.5359 119.5651 119.7094 119.8231 119.9214 120.1550 120.2879 120.6573 120.8622 121.2581 121.3660 121.5158 121.9874 122.2343 122.5019 122.8041 122.9905 123.3291 123.7516 124.6349 125.0009 125.3031 125.6362 126.1188 126.2264 126.4775 126.5771 126.8754 126.9578 127.2360 127.4865 127.6287 127.8497 127.9643 128.0434 128.3890 128.6842 128.7917 129.0826 129.5199 129.9625 129.9849 130.5819 131.1338 131.5825 131.8565 132.0962 132.2482 132.6697 133.0603 133.5704 133.7913 134.0377 134.1492 134.2598 134.8133 135.1503 135.4468 135.6566 135.8415 136.0740 136.2553 136.5470 136.9849 137.4468 137.7622 138.4598 138.5464 138.7226 138.9554 139.0894 139.3796 139.6333 140.0603 140.2507 140.4599 140.6459 140.7819 141.0466 141.1836 141.6013 141.6615 142.0228 142.1860 142.3888 142.5664 142.6728 142.7621 143.5332 143.5822 143.7757 143.8697 143.9224 144.2125 144.3548 144.6083 144.7404 144.8389 145.1624 145.1749 145.5570 146.0751 146.4825 146.7617 147.0419 147.3454 147.8293 148.2235 148.6723 148.8529 149.0189 149.2854 149.5428 149.8009 149.8780 150.0123 150.2579 150.5523 150.6349 150.8931 151.2219 151.4139 152.0061 152.1516 152.3515 152.4957 152.8116 153.3230 154.2543 154.6663 154.9572 155.5325 155.9287 156.3029 156.4883 156.7406 156.8528 156.9905 157.0984 157.3532 157.6506 157.8536 158.1871 158.5482 158.7372 159.2509 159.3901 160.2891 160.3340 161.3288 162.4858 162.5219 162.9442 165.6871 167.4029 169.2749 171.0580 171.4388 172.8984 175.2409 179.4101 180.3050 183.0558 185.5170 185.6174 186.7376 186.9259 189.2264 189.5009 189.9520 190.1618 192.7439 193.3238 196.0174 197.0684 198.2086 199.9921 205.4361 206.0427 209.6878 212.1097 229.7722 235.5559 240.9698 247.8903 248.2506 333.8535 621.5868 627.4099 633.6342 635.0405 635.5269 638.3013 639.5907 640.6163 643.1959 644.3494 645.3114 645.6112 649.3130 657.2376 879.3212 883.5627 902.2384 1212.8401 1562.8637 -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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