Orca 5.0.2 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 40 41 42 43 44 Cl F F F F F O O N N N N C C C 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 1 2 2 2 2 2 3 3 4 4 4 4 5 5 5 5 5 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 6 446.67391599999974 AuxInfo=1/0/N:30,28,29,25,26,18,22,15,16,20,21,14,13,19,31,24,17,23,27,1,2,3,4,5,6,12,11,10,9,8,7/E:(2,3)(4,5)(21,22)(23,24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,27.2,28.2,30.1/rA:45nClFFFFFOO1NN2N2NC3C3C3CC3C3C3CC3C3CC3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s9;;;s9;;s13s14;s7s14;s9s11;s13;s1s14;s7;s17;s18s19;s2s3s20;s10s11;s21;s21;s4s5s6s23;s25;s26;s28s29;s8s12s24;s15;s16;s16;s18;s20;s20;s22;s25;s26;s28;s29;s30;s12;s12;/rC:1.0794,-4.9883,.5353;3.9091,1.5086,.7355;4.8298,.3394,-.8546;3.6082,2.8514,-1.4496;1.7136,1.8749,-1.1487;3.0908,1.1307,-2.6295;2.3763,-1.1023,-1.086;-6.3053,.0662,-1.2317;-2.4904,-.3221,.1293;-3.7147,-.502,-.3618;-3.3901,1.6482,.1475;-5.9806,2.2442,-.6974;-1.6096,-1.4287,.2308;.5255,-2.4456,-.2265;-.3434,-1.3646,-.3277;1.9001,-2.4036,-.849;-2.2997,.9803,.4461;-2.052,-2.5716,.8766;.0625,-3.5905,.4173;2.7955,-.4304,.0734;-1.1058,1.5647,1.0549;-1.2097,-3.6637,.9613;3.6418,.7505,-.3524;-4.2176,.7046,-.3359;-.7253,2.8493,.6693;-.3802,.9002,2.0435;3.0009,1.6672,-1.4185;.3757,3.4551,1.2521;.7211,1.512,2.6222;1.1057,2.7854,2.2241;-5.6008,.9714,-.8004;-.0324,-.4701,-.8522;2.6125,-2.9565,-.2278;1.8701,-2.9023,-1.8208;-3.0408,-2.6138,1.312;1.9578,-.0703,.6797;3.4134,-1.0716,.7156;-1.5422,-4.565,1.4571;-1.2872,3.3712,-.0938;-.6795,-.0824,2.3836;.6674,4.4491,.9402;1.2782,.9919,3.3898;1.9674,3.2574,2.6771;-5.3605,2.9494,-.334;-6.9063,2.5183,-.987; 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 functions 1675 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 234 Dim 1168 ENuc 3428.9011615564 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-07 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR 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 SHARK and LIBINT hybrid scheme 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 4.994e-06 Time for diagonalization 0.483 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.232 sec Total time needed 0.721 sec 17 9 9 9 9 9 8 8 7 7 7 7 6 6 6 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 1 446.67391599999974 AuxInfo=1/0/N:30,28,29,25,26,18,22,15,16,20,21,14,13,19,31,24,17,23,27,1,2,3,4,5,6,12,11,10,9,8,7/E:(2,3)(4,5)(21,22)(23,24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,27.2,28.2,30.1/rA:45nClFFFFFOO1NN2N2NC3C3C3CC3C3C3CC3C3CC3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s9;;;s9;;s13s14;s7s14;s9s11;s13;s1s14;s7;s17;s18s19;s2s3s20;s10s11;s21;s21;s4s5s6s23;s25;s26;s28s29;s8s12s24;s15;s16;s16;s18;s20;s20;s22;s25;s26;s28;s29;s30;s12;s12;/rC:1.0794,-4.9883,.5353;3.9091,1.5086,.7355;4.8298,.3394,-.8546;3.6082,2.8514,-1.4496;1.7136,1.8749,-1.1487;3.0908,1.1307,-2.6295;2.3763,-1.1023,-1.086;-6.3053,.0662,-1.2317;-2.4904,-.3221,.1293;-3.7147,-.502,-.3618;-3.3901,1.6482,.1475;-5.9806,2.2442,-.6974;-1.6096,-1.4287,.2308;.5255,-2.4456,-.2265;-.3434,-1.3646,-.3277;1.9001,-2.4036,-.849;-2.2997,.9803,.4461;-2.052,-2.5716,.8766;.0625,-3.5905,.4173;2.7955,-.4304,.0734;-1.1058,1.5647,1.0549;-1.2097,-3.6637,.9613;3.6418,.7505,-.3524;-4.2176,.7046,-.3359;-.7253,2.8493,.6693;-.3802,.9002,2.0435;3.0009,1.6672,-1.4185;.3757,3.4551,1.2521;.7211,1.512,2.6222;1.1057,2.7854,2.2241;-5.6008,.9714,-.8004;-.0324,-.4701,-.8522;2.6125,-2.9565,-.2278;1.8701,-2.9023,-1.8208;-3.0408,-2.6138,1.312;1.9578,-.0703,.6797;3.4134,-1.0716,.7156;-1.5422,-4.565,1.4571;-1.2872,3.3712,-.0938;-.6795,-.0824,2.3836;.6674,4.4491,.9402;1.2782,.9919,3.3898;1.9674,3.2574,2.6771;-5.3605,2.9494,-.334;-6.9063,2.5183,-.987; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX DEFGRID2 scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 446.67391599999974 AuxInfo=1/0/N:30,28,29,25,26,18,22,15,16,20,21,14,13,19,31,24,17,23,27,1,2,3,4,5,6,12,11,10,9,8,7/E:(2,3)(4,5)(21,22)(23,24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,27.2,28.2,30.1/rA:45nClFFFFFOO1NN2N2NC3C3C3CC3C3C3CC3C3CC3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s9;;;s9;;s13s14;s7s14;s9s11;s13;s1s14;s7;s17;s18s19;s2s3s20;s10s11;s21;s21;s4s5s6s23;s25;s26;s28s29;s8s12s24;s15;s16;s16;s18;s20;s20;s22;s25;s26;s28;s29;s30;s12;s12;/rC:1.0794,-4.9883,.5353;3.9091,1.5086,.7355;4.8298,.3394,-.8546;3.6082,2.8514,-1.4496;1.7136,1.8749,-1.1487;3.0908,1.1307,-2.6295;2.3763,-1.1023,-1.086;-6.3053,.0662,-1.2317;-2.4904,-.3221,.1293;-3.7147,-.502,-.3618;-3.3901,1.6482,.1475;-5.9806,2.2442,-.6974;-1.6096,-1.4287,.2308;.5255,-2.4456,-.2265;-.3434,-1.3646,-.3277;1.9001,-2.4036,-.849;-2.2997,.9803,.4461;-2.052,-2.5716,.8766;.0625,-3.5905,.4173;2.7955,-.4304,.0734;-1.1058,1.5647,1.0549;-1.2097,-3.6637,.9613;3.6418,.7505,-.3524;-4.2176,.7046,-.3359;-.7253,2.8493,.6693;-.3802,.9002,2.0435;3.0009,1.6672,-1.4185;.3757,3.4551,1.2521;.7211,1.512,2.6222;1.1057,2.7854,2.2241;-5.6008,.9714,-.8004;-.0324,-.4701,-.8522;2.6125,-2.9565,-.2278;1.8701,-2.9023,-1.8208;-3.0408,-2.6138,1.312;1.9578,-.0703,.6797;3.4134,-1.0716,.7156;-1.5422,-4.565,1.4571;-1.2872,3.3712,-.0938;-.6795,-.0824,2.3836;.6674,4.4491,.9402;1.2782,.9919,3.3898;1.9674,3.2574,2.6771;-5.3605,2.9494,-.334;-6.9063,2.5183,-.987; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW 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! ( 0.0s) GEPOL surface points 2563 GEPOL Volume 2862.2511 GEPOL Surface-area 1537.8293 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.7s -2061.56917750 3428.90116156 -5490.47033905 -9654.57251597 4164.10217692 -0.05273110 -4116.44160323 2054.87242574 2.00325896 117.000028738054 117.000028738054 234.000057476107 -164.589563282615 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 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14.2224 14.2792 14.3685 14.4336 14.5943 14.6504 14.8325 14.8538 14.9195 14.9848 15.0235 15.1961 15.2921 15.4072 15.5435 15.7005 15.7713 15.8453 15.9085 16.0170 16.2382 16.2975 16.3531 16.3962 16.6823 16.7255 16.9218 17.0226 17.0463 17.1196 17.2763 17.4437 17.6634 17.7312 17.8200 17.9726 18.1216 18.2683 18.3226 18.5144 18.7848 18.9563 19.0160 19.1744 19.3642 19.4782 19.6303 19.6918 19.7605 19.9914 20.1676 20.2205 20.2830 20.4080 20.4891 20.8274 20.9302 21.0862 21.1115 21.1953 21.3865 21.4921 21.5726 21.6340 21.7783 21.8307 22.0249 22.0634 22.4320 22.5182 22.5321 22.6043 22.6968 22.8185 23.0551 23.1289 23.1564 23.2663 23.4479 23.4891 23.6608 23.7427 24.0338 24.0995 24.2603 24.3347 24.4751 24.5358 24.6187 24.8099 24.8933 24.9257 25.1136 25.2807 25.3397 25.5184 25.7190 25.8223 25.8831 26.1267 26.2295 26.3457 26.5524 26.5729 26.7010 26.7992 27.0137 27.1934 27.4514 27.5439 27.7432 27.8752 28.0206 28.1113 28.2853 28.3407 28.5126 28.6728 28.8564 29.0227 29.1009 29.2275 29.3185 29.6919 29.7245 30.0389 30.0635 30.1743 30.3751 30.5201 30.9013 30.9567 31.1301 31.2031 31.3581 31.6211 31.6743 31.7217 31.8043 32.1844 32.3206 32.4059 32.6124 32.7175 32.8928 33.0469 33.1322 33.2268 33.3392 33.3927 33.5337 33.8064 33.8992 34.0926 34.3052 34.4670 34.6447 34.7672 34.8967 35.1232 35.2235 35.2964 35.5469 35.6721 35.7763 35.9434 36.0484 36.2174 36.4300 36.5467 36.8290 36.8602 37.1668 37.3104 37.4765 37.6192 37.6886 37.9966 38.0564 38.0683 38.3136 38.4138 38.4958 38.6079 38.7820 38.9615 39.1044 39.1543 39.4496 39.5675 39.7951 39.9040 40.0520 40.1624 40.1842 40.3681 40.5669 40.6803 40.9557 41.0146 41.1073 41.2380 41.3688 41.5566 41.7128 41.8654 42.1719 42.3097 42.4824 42.5870 42.7458 42.8663 43.0086 43.2079 43.4834 43.7292 43.8064 43.9449 44.2007 44.3668 44.3986 44.5218 44.9855 45.0834 45.1408 45.2187 45.4385 45.4937 45.7003 45.8780 46.2601 46.3278 46.4795 46.7732 47.0926 47.2573 47.3512 47.4728 47.5400 47.6115 47.9006 47.9889 48.2537 48.5394 48.6192 48.7767 48.8063 48.8421 49.2007 49.3491 49.6946 49.9471 50.0103 50.1011 50.3405 50.5842 50.7654 50.9750 51.0807 51.1786 51.2927 51.5375 51.7087 51.9868 52.1760 52.2621 52.5100 52.5993 52.7887 53.0757 53.2630 53.4067 53.6292 53.8408 53.8776 54.0041 54.0937 54.1461 54.4333 54.5988 54.9806 55.1753 55.3544 55.3900 55.4542 55.7670 55.8907 56.0810 56.2183 56.3247 56.7130 56.9287 56.9939 57.0950 57.3764 57.6221 57.7842 57.8779 58.0144 58.0811 58.4726 58.6225 58.6946 58.8896 59.1964 59.2360 59.3622 59.7203 59.8882 60.0292 60.2191 60.3805 60.4964 60.5443 60.6209 61.1447 61.4949 61.6687 61.7974 61.8258 61.9883 62.1198 62.3265 62.4832 62.6240 62.8216 62.9159 63.2735 63.4943 63.7863 64.1183 64.2424 64.3372 64.7044 64.9980 65.1244 65.3699 65.4142 65.5828 65.7097 65.9048 65.9932 66.2986 66.3772 66.4482 66.9324 67.0462 67.3106 67.4071 67.5934 67.9879 68.1276 68.2295 68.3183 68.4661 68.7008 68.8440 69.0839 69.1932 69.4568 69.5833 69.6981 70.3006 70.4470 70.6890 70.9915 71.2770 71.3796 72.0289 72.1452 72.3049 72.4145 72.7548 73.0019 73.2216 73.5285 73.9723 74.0652 74.5297 74.5977 75.0689 75.3291 75.3791 75.8856 75.9470 76.2068 76.3039 76.3451 76.5358 76.6393 77.1827 77.4109 77.4501 77.6429 77.7735 77.9327 78.2013 78.2063 78.4593 78.5610 78.6509 78.9107 78.9892 79.1249 79.3825 79.4539 79.6880 79.8779 80.0557 80.0932 80.2453 80.3791 80.8258 81.0012 81.0468 81.2550 81.3051 81.5786 81.6895 81.9622 82.1286 82.3117 82.3993 82.4894 82.6516 82.7312 83.0006 83.0719 83.1720 83.4910 83.5196 83.8151 83.8439 83.9777 84.1151 84.1410 84.2193 84.4480 84.6349 84.6557 84.7946 84.9243 85.0523 85.1906 85.2671 85.5132 85.5728 85.6216 85.7146 85.8686 86.0287 86.2628 86.3011 86.3832 86.4284 86.5886 86.6985 86.7457 86.9578 87.1260 87.3014 87.4374 87.5160 87.5984 87.6676 87.8151 87.9773 88.1271 88.1761 88.2910 88.4793 88.6352 88.7545 88.8793 88.9819 89.2166 89.3599 89.4031 89.6759 89.8806 90.0192 90.1364 90.1926 90.3794 90.4604 90.5750 90.7277 90.8736 90.9993 91.1663 91.2909 91.4371 91.6121 91.7901 91.8503 92.1014 92.2277 92.3164 92.4164 92.4902 92.7193 92.8173 92.9663 93.0457 93.1483 93.3068 93.3433 93.4934 93.5935 93.7695 93.8621 94.0931 94.3119 94.4201 94.5386 94.5670 94.8243 95.0445 95.1430 95.4862 95.5419 95.6800 95.8372 96.0420 96.1312 96.4358 96.4765 96.6999 96.7619 96.9111 96.9622 97.1382 97.1731 97.3991 97.7064 97.7201 97.8891 97.9819 98.0922 98.1957 98.4614 98.5727 98.8306 99.0056 99.2287 99.4354 99.5968 99.6928 99.9139 100.0620 100.1405 100.3269 100.4432 100.6607 100.9840 101.0593 101.5502 101.6341 101.7093 102.0168 102.3451 102.4549 102.6443 102.7135 102.8749 103.0380 103.1438 103.2731 103.5766 103.6095 103.8992 103.9636 104.2139 104.2903 104.4789 104.7969 104.9036 105.0355 105.2399 105.4372 105.4793 105.6444 106.0178 106.0324 106.1363 106.2235 106.4869 106.6083 106.6717 106.7552 106.9303 107.0572 107.1224 107.2762 107.6161 107.6921 108.0013 108.3304 108.4381 108.5213 108.7168 108.8587 108.9471 109.1045 109.2629 109.4358 109.5892 109.7395 109.8441 110.1090 110.1401 110.1723 110.5448 110.6934 110.9154 111.1032 111.1798 111.4272 111.5142 111.5855 111.8224 111.9907 112.0638 112.3532 112.6473 112.7932 113.1776 113.2787 113.3483 113.5323 113.8740 113.9939 114.0975 114.2406 114.3971 114.6540 114.6856 114.7720 115.0049 115.1033 115.4146 115.5347 115.8024 115.9005 116.0399 116.1809 116.4935 116.6863 116.8211 117.0447 117.3472 117.5205 117.5987 117.7551 117.9513 118.2330 118.4190 118.5616 118.8261 118.9081 119.0525 119.1549 119.3358 119.5205 119.6338 119.6851 119.9456 120.0756 120.2227 120.5658 120.8989 121.0461 121.2054 121.4371 121.5824 121.7139 121.9783 122.2298 122.5614 122.8555 122.9545 123.2689 123.6487 123.8864 124.2011 124.3663 124.6601 125.0972 125.5437 125.5935 126.3466 126.4276 126.7358 127.0281 127.2701 127.6007 128.1245 128.1829 128.4116 128.7464 129.3019 129.6690 129.7200 130.2020 130.3155 130.4932 130.5966 130.8535 130.9672 131.1553 131.4023 131.5563 131.8114 132.0366 132.2296 132.5847 133.0066 133.0934 133.3794 133.4550 133.7865 133.8518 134.0531 134.3383 134.4479 135.0019 135.2000 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186.7015 187.1144 187.4539 188.2015 188.2631 188.3172 188.3411 188.4412 188.5000 188.6086 188.6781 188.8434 188.9651 189.1989 189.2782 189.4332 189.6154 190.0328 190.3665 191.9093 192.4222 192.8485 192.8909 193.1109 193.6105 194.4225 195.0091 195.0663 195.1983 195.4793 196.1915 197.5001 199.1979 199.4436 201.7005 201.8428 202.3478 202.8297 203.3509 203.8425 204.2523 205.5246 207.3799 208.8160 209.7095 210.0772 222.1866 223.6998 223.9157 227.6196 227.7329 228.1576 228.2549 228.7264 229.9103 230.3096 231.4924 232.8040 233.2862 233.8161 235.2252 238.9056 239.8548 240.7941 241.9669 243.0035 244.5006 245.5145 245.9387 246.2338 247.5414 247.8828 249.0907 250.7976 251.1767 251.8904 295.0142 298.1764 312.9850 614.8101 619.5913 624.4106 624.8977 629.0173 632.6665 633.1774 634.5116 635.5925 635.7253 636.4673 637.1149 637.5275 639.7531 641.2998 641.9770 648.2547 654.0723 660.7946 713.7065 882.3645 889.0428 895.5289 904.5133 1198.8638 1210.9699 1558.3869 1561.3979 1563.7451 1564.3571 1567.8544 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