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 Cl Cl F F F F O N N N C C C C C C C C C C C C C H H H H H H H H H H H 1 1 2 2 2 2 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/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 1252 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 188 Dim 889 ENuc 2337.7439873044 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 6.770e-06 Time for diagonalization 0.296 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.176 sec Total time needed 0.474 sec 17 17 9 9 9 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/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" 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Epsilon 78.3550 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES Epsilon function type CPCM Cl F O N C H 2.3800 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 1403 GEPOL Volume 2537.0075 GEPOL Surface-area 1228.4891 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.6s -2061.43161442 2337.74398730 -4399.17560172 -7486.96654914 3087.79094742 -0.02910755 -4117.30417827 2055.87256386 2.00270399 94.000193276477 94.000193276477 188.000386552953 -143.923697341776 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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52.4464 52.8360 53.0231 53.1658 53.2911 53.4376 53.9818 54.2336 54.4091 54.5228 54.6804 54.9301 55.0180 55.3339 55.5201 56.0312 56.3973 56.5828 56.7284 57.1023 57.2819 57.3872 57.7323 57.8352 58.2119 58.2832 58.5866 58.6851 59.0276 59.1343 59.3297 59.3753 59.5445 59.6845 59.8562 60.0345 60.1287 60.7775 61.0663 61.2164 61.2891 61.6316 61.7877 62.5872 62.7431 62.7854 62.9604 62.9877 63.4212 63.7276 63.9479 64.1317 64.3843 64.5566 64.7380 64.8611 65.0500 65.2389 65.5926 65.7198 65.8813 66.0703 66.2018 66.3946 66.6233 66.7280 66.9849 67.2690 67.3545 67.5719 67.9783 68.1000 68.5457 68.8956 69.0465 69.1748 69.3581 69.6482 70.0935 70.5632 70.8045 71.4628 71.7484 72.0704 72.2374 72.5556 72.9026 73.1451 73.6287 73.8614 74.3330 74.6815 74.8150 75.0052 75.3481 75.9682 76.1034 76.4260 76.7684 77.0603 77.2811 77.8204 78.2416 78.3915 78.5337 78.6438 78.8890 79.1160 79.6860 79.8767 80.0982 80.2858 80.4505 80.7058 80.9372 81.1138 81.3824 81.5637 81.6403 81.8020 81.9961 82.2405 82.4341 82.5549 82.6908 82.8366 82.8799 82.9929 83.3270 83.6449 83.8680 83.9709 84.0378 84.2414 84.3745 84.7424 84.8016 84.8834 85.2306 85.3837 85.6482 85.7031 86.0558 86.2004 86.2689 86.5284 86.7154 86.9289 87.0147 87.2046 87.3818 87.5690 87.8018 87.9542 88.3433 88.4804 88.6879 88.8228 89.0259 89.1795 89.2884 89.4782 89.6090 89.7183 89.8671 90.0014 90.2023 90.3928 90.6476 90.7958 90.8969 91.0822 91.3478 91.4918 91.8592 92.0049 92.1656 92.2882 92.4849 92.8480 92.8992 93.2089 93.4097 93.8063 93.9761 94.0762 94.3631 94.5398 94.6531 94.8122 94.9393 95.6698 95.7225 95.8798 96.0628 96.2076 96.5461 96.9474 97.0103 97.1404 97.4956 97.6878 97.8741 97.9772 98.3451 98.6365 99.0172 99.1866 99.4138 99.5359 99.7017 99.7995 100.0990 100.3228 100.6660 100.8811 101.0447 101.3929 101.6146 101.7202 101.9523 102.1356 102.2755 102.8735 103.0152 103.2005 103.5427 103.6297 104.0078 104.1236 104.4856 104.7734 104.9591 105.0917 105.2723 105.6896 105.8355 105.9878 106.2799 106.3565 106.6408 106.9857 107.0888 107.1817 107.5233 107.6450 107.8569 108.0336 108.2140 108.3647 108.4507 108.8478 109.1778 109.2810 109.5167 109.8335 110.0811 110.1584 110.3306 110.8138 111.1082 111.2002 111.4637 111.6675 111.8303 111.9384 112.0647 112.2832 112.6619 112.9409 113.0556 113.2514 113.3380 113.8662 114.0341 114.2937 114.5113 114.8154 115.2748 115.4393 115.5289 115.9749 116.1293 116.3393 116.5501 116.6191 116.9496 117.3031 117.5621 117.9133 117.9879 118.3083 118.4867 118.5748 119.4439 119.5382 119.7705 119.8577 120.1023 120.6138 120.8884 121.1296 121.2201 121.9044 122.2694 122.5367 122.7595 122.8364 123.2054 123.7466 123.9173 124.5696 124.9976 125.5925 126.5786 126.8010 127.3425 127.6326 128.0612 128.1332 129.2038 129.2343 129.5991 130.0736 130.6011 131.1539 131.1833 131.7492 132.0161 132.2185 132.4458 133.0058 133.0581 133.2719 133.4912 134.1056 134.1986 134.4306 134.5959 134.7405 135.0413 135.2579 135.6461 135.8510 136.2706 136.5152 136.8507 137.3398 137.7944 137.9491 138.0882 138.7151 138.8666 139.3531 139.5659 140.0582 140.4745 141.0479 141.6563 141.9803 142.3349 142.7371 143.0197 143.1188 143.4389 143.5087 143.6810 144.1044 145.1130 145.2674 145.6468 146.1664 146.5575 146.8926 147.1394 147.5767 147.9462 148.4255 148.5891 149.0980 149.5696 149.9402 150.3443 150.6441 150.8054 151.1440 152.1217 152.2670 153.0341 153.1938 153.7625 154.0597 154.3709 154.5316 154.8068 155.3079 155.8996 156.2206 156.7831 157.1460 157.7177 158.6318 158.8732 159.5952 159.7462 160.1985 160.4372 161.1347 162.1075 162.4178 164.8334 165.6800 167.1169 167.5549 170.8293 172.4514 173.2515 174.2880 175.2257 175.8298 182.9526 184.6358 186.2775 188.7277 188.8226 188.9063 189.0346 189.0565 189.1054 189.2205 189.4371 189.5668 189.9270 190.3817 191.0778 192.0094 193.2214 193.8478 194.4229 194.5715 195.6056 195.7857 196.5999 198.8380 200.3962 201.0154 201.5107 202.4219 202.7183 203.3092 204.2136 205.7576 206.8373 207.8998 209.1566 221.4364 222.3989 222.8245 223.2845 223.8948 224.2012 227.2504 227.9219 228.5290 228.7622 229.0498 229.7101 230.2154 230.6006 231.2828 232.4832 234.2715 235.0390 238.5228 240.6445 243.0070 243.8875 245.0477 245.8506 245.9564 246.7938 247.4357 247.8604 248.5642 249.3619 294.6837 295.1835 297.2673 298.9958 312.2691 313.0895 612.7218 622.7705 625.0871 629.0810 631.7628 633.6389 635.3522 637.9409 639.7480 640.6201 643.5379 649.6401 651.6960 712.8501 715.3751 878.3339 883.3808 902.2741 1211.3945 1557.0524 1558.8072 1561.3479 1563.5002 -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 Cl Cl F F F F O N N N C C C C C C C C C C C C C H H H H H H H H H H H -0.080117 -0.084498 -0.200220 -0.199611 -0.200070 -0.200164 -0.312573 0.127923 -0.369086 -0.407986 0.098529 -0.095340 -0.057398 -0.022458 -0.001359 -0.175827 0.457403 -0.131001 -0.149707 0.050499 0.097792 0.283711 0.074372 0.082394 0.136714 0.122835 0.147715 0.125537 0.146471 0.125327 0.148993 0.173098 0.124529 0.163577 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 Cl Cl F F F F O N N N C C C C C C C C C C C C C H H H H H H H H H H H 17.0801 17.0845 9.2002 9.1996 9.2001 9.2002 8.3126 6.8721 7.3691 7.4080 5.9015 6.0953 6.0574 6.0225 6.0014 6.1758 5.5426 6.1310 6.1497 5.9495 5.9022 5.7163 5.9256 0.9176 0.8633 0.8772 0.8523 0.8745 0.8535 0.8747 0.8510 0.8269 0.8755 0.8364 17.0000 17.0000 9.0000 9.0000 9.0000 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.0801 -0.0845 -0.2002 -0.1996 -0.2001 -0.2002 -0.3126 0.1279 -0.3691 -0.4080 0.0985 -0.0953 -0.0574 -0.0225 -0.0014 -0.1758 0.4574 -0.1310 -0.1497 0.0505 0.0978 0.2837 0.0744 0.0824 0.1367 0.1228 0.1477 0.1255 0.1465 0.1253 0.1490 0.1731 0.1245 0.1636 1.2493 1.2188 1.0958 1.0992 1.0859 1.0825 2.0532 3.3344 2.8717 3.0176 3.7644 3.8444 3.8784 3.5176 3.9892 3.9046 4.3266 4.0729 4.0587 4.0723 3.8628 4.1208 4.0309 1.0575 1.0068 1.0312 1.0080 1.0206 1.0035 1.0199 1.0040 0.9929 0.9845 0.9950 1.2493 1.2188 1.0958 1.0992 1.0859 1.0825 2.0532 3.3344 2.8717 3.0176 3.7644 3.8444 3.8784 3.5176 3.9892 3.9046 4.3266 4.0729 4.0587 4.0723 3.8628 4.1208 4.0309 1.0575 1.0068 1.0312 1.0080 1.0206 1.0035 1.0199 1.0040 0.9929 0.9845 0.9950 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 1.0872 1.0052 1.0520 1.0773 1.0640 1.0704 0.8303 1.1812 1.0452 0.8594 1.3595 0.1027 1.6271 1.5712 1.3793 0.9051 0.9516 0.8761 1.0122 0.9976 0.9986 1.0205 0.9661 1.2954 1.2771 1.4431 1.4757 0.9885 0.9502 1.3856 0.9653 1.3839 0.9757 0.9612 0.9835 0.9622 0 14 1 20 2 16 3 16 4 21 5 21 6 12 6 16 7 8 7 11 7 19 8 19 8 22 9 19 9 22 10 11 10 12 10 13 10 23 11 24 11 25 12 26 12 27 13 14 13 15 14 17 15 18 15 28 16 21 17 20 17 29 18 20 18 30 19 31 21 32 22 33 -0.019512733 -2061.451127149543 -12.03390 11.93320 -0.10070 -10.50903 10.69809 0.18906 7.95005 -7.84262 0.10744 0.23964 0.60912