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 1838.8227696530 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 7.599e-06 Time for diagonalization 0.489 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.220 sec Total time needed 0.712 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 1347 GEPOL Volume 2238.9430 GEPOL Surface-area 1139.2093 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.5s -1272.29122488 1838.82276965 -3111.11399454 -5395.58523239 2284.47123785 -0.02751183 -2540.00009921 1267.70887433 2.00361467 81.999969552229 81.999969552229 163.999939104458 -108.340283972478 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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77.7897 78.0522 78.3864 78.4865 78.5500 78.7725 78.8018 79.0828 79.2477 79.4167 79.5620 79.7282 79.7529 80.0264 80.0758 80.2488 80.3983 80.6523 80.8072 80.9797 81.2370 81.3262 81.4931 81.6368 81.8752 81.9659 82.3224 82.3370 82.4637 82.6265 82.9388 83.1354 83.2692 83.3859 83.5408 83.6851 83.8192 83.8693 84.0783 84.2981 84.4194 84.5093 84.9177 85.0066 85.0831 85.2125 85.2870 85.4865 85.6310 85.7798 86.0810 86.2028 86.3233 86.4519 86.4754 86.7093 86.9928 87.3111 87.3889 87.5022 87.8193 87.9854 88.2718 88.3825 88.4773 88.6965 88.7260 88.8813 88.9979 89.0361 89.2510 89.3201 89.4318 89.8254 89.9546 89.9905 90.2629 90.3282 90.5067 90.6651 90.8084 91.0380 91.1517 91.2844 91.6105 91.6363 91.7808 92.0466 92.3039 92.3865 92.5144 92.7893 92.9672 93.0382 93.1647 93.3140 93.5901 93.9641 94.2255 94.2707 94.4590 94.7095 94.8694 95.0673 95.1580 95.3655 95.6233 95.6604 96.0655 96.1306 96.5596 96.6268 97.1407 97.3291 97.5332 97.6504 97.8775 97.9430 98.1377 98.3799 98.3984 98.6940 98.7716 98.9747 99.2157 99.3956 99.5514 99.7222 99.7727 100.0396 100.1094 100.3131 100.3709 100.6290 100.9414 100.9701 101.0467 101.2635 101.5742 101.6445 101.9200 102.1483 102.8111 103.0470 103.1621 103.2618 103.2898 103.5722 103.6575 103.7907 103.9928 104.4695 104.5155 104.7625 105.0358 105.1224 105.7430 105.8740 106.0151 106.0624 106.1751 106.4778 106.5499 106.7752 106.8463 107.0996 107.1051 107.2841 107.5973 107.6435 108.0212 108.3820 108.5544 108.6793 108.9306 109.2230 109.3285 109.4552 109.5478 109.7054 109.8671 110.1149 110.5070 110.6456 111.1104 111.2398 111.4247 111.8772 112.0720 112.1516 112.4617 112.5795 112.7004 112.9838 113.4383 113.6699 113.7316 113.8326 114.0953 114.1738 114.3514 114.4881 114.8165 114.9475 115.2134 115.4228 115.5794 115.9626 116.5420 116.8292 116.9598 117.2730 117.4814 117.7306 117.9075 118.0854 118.1582 118.3750 118.4483 118.6119 118.7487 118.9199 119.2230 119.3858 119.6225 119.7060 120.0474 120.1986 120.2414 120.7173 120.7392 120.8090 120.9559 121.1654 121.4650 121.5444 121.8460 121.9053 122.1850 122.7497 123.0776 123.1930 123.6805 123.8082 125.5335 125.7552 126.0315 126.2861 126.6316 126.8646 126.9728 127.0546 127.4719 127.7791 128.4821 128.6226 128.8196 129.2491 129.3966 129.7157 130.4458 130.9178 131.0644 131.4163 131.4407 131.5857 131.6863 131.8791 131.9936 132.0500 132.1178 132.2348 132.6059 133.1523 133.2608 133.5535 134.1371 134.5552 134.8172 135.0006 135.7063 135.8456 136.2358 136.7402 137.2544 137.7636 138.2739 138.3660 138.4787 138.5264 138.7519 138.8602 139.0115 139.2138 139.6684 139.8345 140.4914 140.9268 141.1294 141.2950 141.8876 142.3498 142.9016 143.1245 143.3279 143.3711 143.7542 143.8521 144.0776 144.1574 144.4240 144.6226 144.8279 145.2700 145.7173 145.8686 146.4470 146.8047 147.1645 147.6901 147.8402 148.2994 148.4184 148.5801 149.4018 149.4544 149.4629 149.7366 149.9291 150.2429 150.7533 151.2218 151.4255 151.7136 152.0860 152.4756 153.0488 154.5330 155.2438 155.4015 155.8472 156.5085 156.5642 156.7497 157.1192 157.2262 157.4423 157.4830 157.9059 158.5124 158.5649 158.7368 158.9372 159.4196 159.6587 160.1309 160.9292 161.2709 161.4593 166.4851 169.9158 170.0481 170.7501 172.6997 174.5421 174.6733 175.7386 183.0243 187.1535 189.4245 189.4370 189.8926 189.8973 191.3584 192.7117 192.7131 192.8479 195.9892 196.1932 197.1553 199.9432 199.9477 205.8281 205.8977 211.8885 211.9125 229.6996 229.7091 235.2172 235.2700 240.9322 240.9346 247.7351 247.7580 247.9567 248.0002 341.4322 616.5776 618.2575 628.2881 629.4095 630.9765 631.8522 633.3954 633.6678 636.3952 636.8822 639.3776 640.4119 645.7444 649.3538 653.2266 653.9689 878.7147 883.5937 901.0322 1562.5154 1562.5723 -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 0.475074 -0.223901 -0.224448 0.125794 -0.373771 -0.422854 -0.188685 -0.148908 -0.117884 -0.406790 -0.101327 -0.114520 -0.148300 -0.111485 -0.243279 -0.247714 -0.234174 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1.0110 0.8880 1.3656 1.5891 1.5546 1.3927 0.9658 0.9712 1.3299 1.3455 1.3357 1.3283 0.9675 0.9720 0.9645 1.3964 0.9769 1.4034 0.9435 1.4049 0.9820 1.3896 0.9776 1.4075 0.9881 1.4058 0.9890 1.3950 0.9869 1.4035 0.9880 0.9528 0.9667 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 -0.017770882 -1272.308995766567 -2.08186 3.38765 1.30579 11.55686 -11.58196 -0.02510 2.14480 -2.33458 -0.18978 1.31974 3.35452