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 1782.3194356100 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 6.955e-06 Time for diagonalization 0.322 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.191 sec Total time needed 0.515 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 1404 GEPOL Volume 2193.9758 GEPOL Surface-area 1074.0390 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.6s -1174.48765639 1782.31943561 -2956.80709200 -5149.44473543 2192.63764343 -0.03541904 -2344.55119040 1170.06353401 2.00378110 78.000057198877 78.000057198877 156.000114397754 -100.444340519150 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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77.8601 78.0579 78.3795 78.4624 78.6568 78.8762 79.0177 79.0711 79.1558 79.2766 79.5266 79.6168 79.8635 79.9856 80.0554 80.2652 80.3526 80.6418 80.7706 80.9579 81.2608 81.4769 81.7634 81.8526 81.8769 81.9430 82.2973 82.4432 82.7494 82.7958 83.0637 83.1450 83.2161 83.3025 83.4787 83.9416 84.0364 84.2614 84.6704 84.8582 84.8984 85.0588 85.1862 85.2405 85.5621 85.8218 86.0624 86.2236 86.3589 86.4238 86.4909 86.6207 86.9021 86.9592 87.0549 87.2845 87.3821 87.4756 87.6119 87.7262 88.0628 88.0719 88.2577 88.3428 88.4653 88.5856 88.6704 88.9722 89.1739 89.5521 89.7974 89.8846 90.0171 90.2077 90.3362 90.4273 90.5319 90.9486 91.1664 91.2972 91.5239 91.6042 91.6848 91.8813 91.9347 92.3763 92.5268 92.8429 93.0037 93.2999 93.3191 93.4400 93.7847 93.9009 94.0750 94.1075 94.3532 94.4615 94.7445 94.9602 95.0433 95.1225 95.3117 95.3962 95.7789 95.9077 96.0265 96.2412 96.2511 96.4661 96.5606 96.9754 97.0667 97.1878 97.5731 97.6741 97.7956 97.9539 98.1866 98.3365 98.4889 98.6046 98.7341 98.9952 99.1668 99.3203 99.4452 99.6692 99.9923 100.2398 100.2943 100.5682 100.7090 100.9583 101.0025 101.1309 101.2301 101.4303 101.6746 101.9313 102.1025 102.3487 102.4716 102.8025 102.9124 102.9917 103.1469 103.5092 103.5853 103.6261 103.7689 103.9866 104.0346 104.2707 104.5557 104.6188 104.9139 105.0560 105.4638 105.8280 106.0783 106.3765 106.4678 106.7157 106.9993 107.1160 107.3422 107.5714 107.6600 107.7701 107.9127 108.3132 108.3732 108.6009 108.7373 108.9560 109.1160 109.2007 109.4971 109.6621 109.8228 110.1666 110.4091 110.5195 110.7139 110.8956 111.1672 111.4163 111.6034 111.7160 111.8513 112.2168 112.4092 112.6435 112.7123 112.8624 113.0350 113.2104 113.4956 113.8173 113.8945 114.1247 114.3213 114.6562 114.7168 114.9437 115.0916 115.1327 115.3626 115.4012 115.7861 115.8754 116.0970 116.2429 116.5569 116.6290 116.9272 117.1897 117.3609 117.6598 117.8430 118.1695 118.2667 118.6359 118.7266 118.8622 118.9585 119.1067 119.2588 119.3090 119.4902 119.7318 119.8628 120.1569 120.2604 120.3178 120.4796 120.7878 121.1195 121.3846 121.6881 121.7664 122.1670 122.4128 122.8118 123.0752 123.3861 123.8223 123.9160 124.2884 124.7469 125.7007 125.9079 126.1152 126.3728 126.7975 127.0161 127.1807 127.2893 127.4601 127.6056 127.7726 127.9852 128.2136 128.6116 128.6676 128.8303 128.8885 129.4723 129.8011 129.9118 130.5279 130.6538 130.9776 131.1351 131.6224 131.9136 132.2288 132.4351 132.6232 133.0196 133.3780 133.8274 133.8531 134.4241 134.7365 135.0844 135.2629 135.5375 135.6164 135.7982 136.1576 136.7196 137.0062 137.1969 137.6331 137.8713 138.6394 138.8005 139.0321 139.1289 139.4454 139.8613 139.9790 140.0794 140.4105 140.5316 140.6460 140.9086 141.2579 141.3689 141.7181 141.9445 142.1795 142.2851 142.5646 142.7193 143.0739 143.3371 143.4838 143.6871 143.7921 144.0758 144.1844 144.2395 144.5654 144.6280 144.9083 145.1372 145.4169 145.7102 146.0399 146.3504 146.7187 147.0583 147.5083 147.8162 148.2891 148.5047 148.6805 148.9108 149.1054 149.2498 149.5235 149.8044 150.1374 150.2734 150.6505 150.7363 150.8998 151.3184 151.3587 152.0997 152.2320 152.5164 152.7259 152.8601 153.3811 153.9629 154.8447 155.1638 155.5293 155.8414 156.2905 156.4560 156.6660 156.7147 156.8436 157.0587 157.4103 157.5034 157.8207 157.9113 158.2321 159.0362 159.3687 159.5847 160.3322 160.9559 161.3797 162.0865 162.8441 163.1073 164.9348 167.9535 168.8479 171.2246 171.4398 172.5771 176.1367 178.6724 180.2083 183.2479 185.0766 185.9570 187.1945 187.5872 188.5280 189.5132 189.9690 190.4778 192.7530 193.3934 196.0311 196.6938 196.8612 199.9929 205.5157 206.0860 209.7251 212.1671 229.7884 235.5646 240.9764 247.9117 248.2539 333.7356 621.1935 626.8246 632.9737 635.2359 635.2928 638.6316 639.2982 640.9575 643.0629 643.9117 644.3782 645.6968 649.9976 657.4171 878.8142 883.6122 901.9928 1213.3663 1562.8274 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 H H 0.462122 -0.229155 -0.412450 0.120336 -0.340098 -0.415212 -0.362363 0.551472 -0.147616 -0.438232 -0.429617 -0.440472 -0.004656 -0.234847 -0.241452 -0.202137 -0.202862 0.056486 0.299885 0.048153 0.113972 0.102338 0.138756 0.123995 0.105816 0.108308 0.100628 0.117859 0.104712 0.105792 0.100605 0.103231 0.103174 0.219359 0.141639 0.139806 0.152907 0.153710 0.164180 0.161929 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 13.5379 9.2292 8.4125 6.8797 7.3401 7.4152 6.3624 5.4485 6.1476 6.4382 6.4296 6.4405 6.0047 6.2348 6.2415 6.2021 6.2029 5.9435 5.7001 5.9518 0.8860 0.8977 0.8612 0.8760 0.8942 0.8917 0.8994 0.8821 0.8953 0.8942 0.8994 0.8968 0.8968 0.7806 0.8584 0.8602 0.8471 0.8463 0.8358 0.8381 14.0000 9.0000 8.0000 7.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4621 -0.2292 -0.4125 0.1203 -0.3401 -0.4152 -0.3624 0.5515 -0.1476 -0.4382 -0.4296 -0.4405 -0.0047 -0.2348 -0.2415 -0.2021 -0.2029 0.0565 0.2999 0.0482 0.1140 0.1023 0.1388 0.1240 0.1058 0.1083 0.1006 0.1179 0.1047 0.1058 0.1006 0.1032 0.1032 0.2194 0.1416 0.1398 0.1529 0.1537 0.1642 0.1619 4.1137 1.0458 2.0113 3.3646 2.8888 3.0278 3.8958 3.5968 3.9246 3.8730 3.9037 3.9027 3.4219 3.8822 3.9252 3.9077 3.9065 4.0768 3.9047 4.0543 1.0063 1.0144 0.9985 1.0098 1.0093 1.0048 1.0152 1.0079 1.0090 1.0075 1.0095 1.0073 1.0071 1.0095 1.0346 1.0074 0.9967 0.9962 1.0120 0.9962 4.1137 1.0458 2.0113 3.3646 2.8888 3.0278 3.8958 3.5968 3.9246 3.8730 3.9037 3.9027 3.4219 3.8822 3.9252 3.9077 3.9065 4.0768 3.9047 4.0543 1.0063 1.0144 0.9985 1.0098 1.0093 1.0048 1.0152 1.0079 1.0090 1.0075 1.0095 1.0073 1.0071 1.0095 1.0346 1.0074 0.9967 0.9962 1.0120 0.9962 -0.0000 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