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 1751.0215843650 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 7.845e-06 Time for diagonalization 0.316 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.248 sec Total time needed 0.566 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 "1-OCTANOL" 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 9.8629 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES Epsilon function type CPCM Si F O N C H 2.4700 1.7300 1.6280 1.8900 1.8500 1.2000 Solvent: 1-OCTANOL Soln 1.4295 Soln25 1.4279 Sola 0.3700 Solb 0.4800 Solg 39.0100 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.4s) GEPOL surface points 1520 GEPOL Volume 2192.1365 GEPOL Surface-area 1096.9595 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.7s -1174.49691402 1751.02158437 -2925.51849838 -5086.55590202 2161.03740363 -0.02559907 -2344.52454187 1170.02762785 2.00381981 77.999789928629 77.999789928629 155.999579857259 -100.439604014225 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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77.5128 77.5985 77.8777 78.1169 78.3782 78.6181 79.0237 79.0290 79.2273 79.2748 79.4692 79.6684 79.7069 79.8197 79.8534 80.0324 80.3042 80.4949 80.6421 80.7262 80.9528 81.1268 81.3531 81.6150 81.8081 81.9249 82.1707 82.3150 82.4070 82.6884 82.8099 82.9051 82.9923 83.0930 83.3429 83.6105 83.8269 84.1898 84.3637 84.5862 84.6202 84.7592 85.1014 85.1612 85.3098 85.4257 85.7054 85.7458 86.0162 86.2508 86.3192 86.4603 86.5313 86.8013 86.9381 87.0081 87.1456 87.2114 87.3970 87.5052 87.6631 87.6849 87.8551 88.0255 88.3279 88.4161 88.5086 88.8824 89.0759 89.1978 89.4141 89.5827 89.8159 89.8526 90.1873 90.2749 90.4424 90.6299 90.7081 90.8130 91.2505 91.3712 91.4050 91.7545 91.9003 92.0767 92.2824 92.3399 92.6240 92.9930 93.2792 93.3345 93.4586 93.6541 93.9304 94.0632 94.2480 94.3810 94.6042 94.6441 94.7792 94.9118 95.1738 95.2324 95.5321 95.6902 95.8452 96.0464 96.1634 96.2159 96.4677 96.5938 96.8883 96.9312 97.1513 97.2455 97.5641 97.6272 97.9609 98.2888 98.4684 98.6274 98.9951 99.0628 99.2075 99.4011 99.5820 99.7306 99.8997 99.9856 100.2899 100.4458 100.4910 100.7611 100.8665 101.1235 101.3373 101.8123 101.8204 101.9250 102.1743 102.2972 102.4848 102.6088 102.8491 102.9659 103.0778 103.2104 103.2670 103.6222 103.8424 103.8773 103.9497 104.1759 104.4591 104.6545 104.7767 105.0543 105.2858 105.4597 105.7726 105.9908 106.4057 106.5149 106.6991 106.9174 106.9486 107.4066 107.4870 107.6037 107.6938 107.9235 108.2574 108.4968 108.6147 108.7257 109.1770 109.2777 109.3397 109.5884 109.8103 109.9863 110.4060 110.4725 110.7601 110.8140 110.9979 111.1485 111.5767 111.7284 111.7960 111.8442 111.9810 112.3932 112.4959 112.5657 112.7704 113.0190 113.3870 113.6910 113.7837 113.9774 114.1751 114.2586 114.6670 114.7658 114.8501 114.9692 115.3548 115.4095 115.6398 115.7468 115.8929 116.1735 116.2487 116.4666 116.5329 116.8534 117.4871 117.5475 117.8002 117.8674 118.0099 118.1845 118.4101 118.5889 118.7357 119.0998 119.2461 119.3953 119.4758 119.5486 119.6092 119.7277 119.7649 119.8505 120.2623 120.5288 120.6128 121.0789 121.2134 121.6534 121.8694 122.2795 122.4442 122.7815 123.0835 123.5325 124.2278 124.4457 124.4974 125.2985 125.4121 125.8388 125.8806 126.0733 126.4460 126.5657 127.0553 127.2270 127.5082 127.5418 127.6973 127.7585 127.9534 128.2779 128.5158 128.6683 128.7966 128.9651 129.6179 129.6516 130.3628 130.7545 131.3368 131.8395 132.0237 132.2839 132.4968 132.7359 132.8502 133.5614 133.7506 134.1998 134.4321 134.6925 134.9157 135.0666 135.8208 135.9397 136.1613 136.3628 136.6365 136.8468 137.2403 137.5396 138.0809 138.5047 138.6845 138.7097 139.1118 139.4151 139.6716 139.8625 139.9055 140.1512 140.4646 140.7332 141.1152 141.1683 141.6512 141.8909 142.0420 142.1321 142.2244 142.3223 142.5851 142.7708 143.3330 143.5585 143.6107 143.6410 143.9377 144.0205 144.3087 144.5665 144.7954 144.8903 144.9234 145.0372 145.2239 145.9745 146.3753 146.5430 147.0712 147.3564 147.5607 148.1610 148.5032 148.6015 148.7834 148.9102 149.2885 149.5319 149.5883 149.9069 150.2029 150.4698 150.7600 150.8890 151.0004 151.2233 151.7331 151.9016 152.2479 152.3979 153.0347 153.7618 154.0847 154.6892 154.9761 155.8374 155.8910 156.2521 156.3078 156.5257 156.8078 156.9127 157.0382 157.5494 157.6470 157.8910 158.2219 158.6879 158.9106 159.1064 159.6295 160.1597 160.6060 161.7078 162.2720 162.3146 162.8423 165.7655 167.5900 168.7496 171.0628 171.2631 173.0755 175.7652 179.1781 180.2746 183.4995 185.4492 185.7171 186.3644 187.1200 188.6906 189.5135 189.8477 189.9777 192.7739 193.6673 196.0212 197.1610 198.1570 200.0239 205.4201 206.0334 209.8141 212.1461 229.7814 235.5379 240.9971 247.8791 248.2136 333.3954 619.6346 626.8104 632.6256 634.6704 635.2939 637.6679 638.7433 640.4971 642.7923 643.7351 644.9918 646.1493 649.0107 657.0823 879.2330 884.2980 903.3631 1212.6770 1562.8082 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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