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 37 38 39 40 41 42 43 44 45 46 Cl O N N N 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 H H H H H H H H H H 1 2 3 3 3 4 4 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 5 5 5 5 5 5 5 5 5 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47nClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:4.9596,4.6703,-.6733;-1.0642,-1.1947,1.5726;-1.2492,-3.4472,-.3138;-1.6498,-3.9199,.8731;-2.8125,-4.8876,-.7788;-.9063,-1.049,.1781;-2.2226,-.6405,-.5691;.0615,.1305,-.0629;-2.0037,.8184,-1.023;-.8595,1.3413,-.1664;-3.5317,-.8722,.2106;-.3207,-2.3401,-.4112;1.1922,.2621,.9581;-3.8308,.1724,1.2834;-4.7009,-.9591,-.7669;2.1513,1.3541,.5757;-1.9595,-4.0238,-1.2809;3.1455,1.1315,-.3743;2.0484,2.6269,1.1303;4.0125,2.1412,-.7639;2.9042,3.6521,.7537;-2.5833,-4.7775,.5399;3.8814,3.3982,-.1945;-2.2991,-1.261,-1.4678;.5137,-.0204,-1.0519;-2.905,1.4289,-.9526;-1.7025,.8366,-2.0729;-.3652,2.2104,-.6024;-1.2139,1.6326,.8274;-3.4715,-1.8473,.7068;.6062,-2.6161,.0942;-.0954,-2.2068,-1.4677;1.7354,-.6835,1.0391;.7787,.4755,1.9446;-1.5259,-2.0257,1.7512;-4.0441,1.1505,.8478;-4.716,-.1179,1.8528;-3.0118,.2923,1.9891;-4.8069,-.0408,-1.3496;-5.6433,-1.1203,-.2402;-4.5719,-1.785,-1.47;-1.8154,-3.8032,-2.3266;3.2543,.1498,-.8198;1.287,2.8289,1.8738;4.7806,1.9464,-1.4999;2.8072,4.6335,1.1978;-3.1159,-5.3482,1.2841; 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 1393 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 178 Dim 1060 ENuc 2094.3690449226 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 7.661e-06 Time for diagonalization 0.577 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.259 sec Total time needed 0.840 sec 17 8 7 7 7 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 1 1 1 1 1 1 1 1 1 1 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47nClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:4.9596,4.6703,-.6733;-1.0642,-1.1947,1.5726;-1.2492,-3.4472,-.3138;-1.6498,-3.9199,.8731;-2.8125,-4.8876,-.7788;-.9063,-1.049,.1781;-2.2226,-.6405,-.5691;.0615,.1305,-.0629;-2.0037,.8184,-1.023;-.8595,1.3413,-.1664;-3.5317,-.8722,.2106;-.3207,-2.3401,-.4112;1.1922,.2621,.9581;-3.8308,.1724,1.2834;-4.7009,-.9591,-.7669;2.1513,1.3541,.5757;-1.9595,-4.0238,-1.2809;3.1455,1.1315,-.3743;2.0484,2.6269,1.1303;4.0125,2.1412,-.7639;2.9042,3.6521,.7537;-2.5833,-4.7775,.5399;3.8814,3.3982,-.1945;-2.2991,-1.261,-1.4678;.5137,-.0204,-1.0519;-2.905,1.4289,-.9526;-1.7025,.8366,-2.0729;-.3652,2.2104,-.6024;-1.2139,1.6326,.8274;-3.4715,-1.8473,.7068;.6062,-2.6161,.0942;-.0954,-2.2068,-1.4677;1.7354,-.6835,1.0391;.7787,.4755,1.9446;-1.5259,-2.0257,1.7512;-4.0441,1.1505,.8478;-4.716,-.1179,1.8528;-3.0118,.2923,1.9891;-4.8069,-.0408,-1.3496;-5.6433,-1.1203,-.2402;-4.5719,-1.785,-1.47;-1.8154,-3.8032,-2.3266;3.2543,.1498,-.8198;1.287,2.8289,1.8738;4.7806,1.9464,-1.4999;2.8072,4.6335,1.1978;-3.1159,-5.3482,1.2841; 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" 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47nClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:4.9596,4.6703,-.6733;-1.0642,-1.1947,1.5726;-1.2492,-3.4472,-.3138;-1.6498,-3.9199,.8731;-2.8125,-4.8876,-.7788;-.9063,-1.049,.1781;-2.2226,-.6405,-.5691;.0615,.1305,-.0629;-2.0037,.8184,-1.023;-.8595,1.3413,-.1664;-3.5317,-.8722,.2106;-.3207,-2.3401,-.4112;1.1922,.2621,.9581;-3.8308,.1724,1.2834;-4.7009,-.9591,-.7669;2.1513,1.3541,.5757;-1.9595,-4.0238,-1.2809;3.1455,1.1315,-.3743;2.0484,2.6269,1.1303;4.0125,2.1412,-.7639;2.9042,3.6521,.7537;-2.5833,-4.7775,.5399;3.8814,3.3982,-.1945;-2.2991,-1.261,-1.4678;.5137,-.0204,-1.0519;-2.905,1.4289,-.9526;-1.7025,.8366,-2.0729;-.3652,2.2104,-.6024;-1.2139,1.6326,.8274;-3.4715,-1.8473,.7068;.6062,-2.6161,.0942;-.0954,-2.2068,-1.4677;1.7354,-.6835,1.0391;.7787,.4755,1.9446;-1.5259,-2.0257,1.7512;-4.0441,1.1505,.8478;-4.716,-.1179,1.8528;-3.0118,.2923,1.9891;-4.8069,-.0408,-1.3496;-5.6433,-1.1203,-.2402;-4.5719,-1.785,-1.47;-1.8154,-3.8032,-2.3266;3.2543,.1498,-.8198;1.287,2.8289,1.8738;4.7806,1.9464,-1.4999;2.8072,4.6335,1.1978;-3.1159,-5.3482,1.2841; Epsilon 78.3550 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES Epsilon function type CPCM Cl O N C H 2.3800 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! ( 0.6s) GEPOL surface points 1801 GEPOL Volume 2558.8858 GEPOL Surface-area 1248.5170 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.9s) Overall time for CPCM initialization 1.6s -1400.15973852 2094.36904492 -3494.52878345 -6072.72559228 2578.19680883 -0.02978444 -2795.42489358 1395.26515506 2.00350800 88.999970294128 88.999970294128 177.999940588256 -114.440648197795 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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8.5274 8.5805 8.7105 8.8211 8.9186 9.0878 9.2431 9.2545 9.3878 9.4389 9.5936 9.7304 9.8952 10.0992 10.2246 10.3773 10.5453 10.6075 10.6223 10.7492 10.8265 11.0809 11.2389 11.3132 11.4900 11.5409 11.5942 11.7063 11.8778 11.9845 11.9861 12.1555 12.2383 12.2539 12.3491 12.5204 12.6666 12.7131 12.8217 13.0634 13.1842 13.1867 13.3292 13.4125 13.5337 13.6467 13.6560 13.7845 13.9067 13.9712 14.0877 14.1238 14.1471 14.3415 14.4152 14.5302 14.6005 14.7237 14.7453 14.8500 14.9282 15.1654 15.2472 15.2872 15.4035 15.4858 15.5370 15.6695 15.7114 15.8110 16.0226 16.0370 16.1915 16.3015 16.4409 16.5402 16.6084 16.6447 16.9866 17.0568 17.1072 17.2263 17.3127 17.4809 17.5468 17.6308 17.8460 17.9649 18.0112 18.2040 18.3871 18.5212 18.6062 18.7329 18.8814 18.9357 19.0201 19.1892 19.5571 19.8770 19.9296 20.0620 20.2544 20.2676 20.3386 20.5972 20.7715 20.9326 21.1384 21.2269 21.3859 21.5534 21.6654 21.8219 21.9441 22.1098 22.2183 22.3748 22.4199 22.5352 22.7949 23.2040 23.3136 23.3549 23.4907 23.7402 23.9990 24.1679 24.3281 24.4002 24.5763 24.6560 25.0262 25.0761 25.2298 25.3984 25.4862 25.7264 25.8876 26.0283 26.0954 26.2468 26.5116 26.5746 26.6654 26.7184 27.1375 27.3499 27.5840 27.9569 28.0034 28.1839 28.4479 28.5581 28.6696 28.7952 28.9279 29.0532 29.2041 29.3604 29.4464 29.5833 29.6731 29.8237 30.0408 30.1612 30.2487 30.3192 30.3848 30.5879 30.9037 31.0189 31.1383 31.2906 31.4061 31.6132 31.7044 31.7974 31.9800 32.3307 32.4560 32.5730 32.6460 32.7860 33.0626 33.1648 33.2847 33.5914 33.7513 33.8725 33.9666 34.3432 34.4539 34.5537 34.7365 34.8792 34.9763 35.2013 35.2854 35.3777 35.5057 35.5931 35.8893 36.0234 36.0938 36.1209 36.3868 36.4576 36.8120 36.8697 37.0694 37.1326 37.2824 37.3621 37.5985 37.8314 38.0118 38.1676 38.3183 38.4884 38.5720 38.6548 38.7547 38.9348 39.1173 39.1835 39.3587 39.5047 39.7752 39.8339 39.8615 40.0536 40.1295 40.2976 40.5151 40.6195 40.7898 40.8640 40.9640 41.1000 41.3104 41.6362 41.7056 41.7741 41.9844 42.1406 42.2022 42.3888 42.6028 42.6651 42.7135 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67.2380 67.2612 67.6094 67.8071 68.2158 68.4162 68.9906 69.0405 69.3411 69.5525 69.9278 70.1037 70.7556 71.3596 71.4242 71.7345 71.9431 72.3075 72.5635 72.8775 73.0466 73.2087 73.5545 73.7165 74.0373 74.1148 74.3119 74.5428 74.7403 74.9856 75.2144 75.3854 75.6837 75.8344 76.3027 76.4339 76.7200 76.9157 77.1545 77.2434 77.4353 77.5717 77.8510 77.9710 78.2118 78.5210 78.6088 78.7908 78.8501 78.9968 79.3258 79.5051 79.6372 79.7186 79.7903 79.9195 79.9888 80.1163 80.2167 80.3280 80.8118 81.0364 81.2299 81.4584 81.5292 81.6245 81.8187 81.9285 82.0644 82.2149 82.3406 82.4598 82.6771 82.7552 82.9114 83.0453 83.0870 83.2499 83.4334 83.6198 83.7381 83.8511 83.9227 84.1413 84.3243 84.5636 84.6762 84.9335 85.0653 85.1583 85.3082 85.4812 85.5463 85.8726 85.9362 86.1131 86.1677 86.2685 86.4914 86.6950 86.7861 86.9712 87.1858 87.4058 87.6831 87.7500 87.8762 88.0414 88.2418 88.3296 88.4037 88.6271 88.8343 88.8656 89.0391 89.2084 89.4037 89.4629 89.5952 89.6631 89.8199 90.1150 90.1458 90.2097 90.4185 90.5338 90.5715 90.7389 90.9904 91.0237 91.2570 91.4575 91.6307 91.7902 91.8708 92.0626 92.1818 92.3984 92.4428 92.5265 92.5523 93.0420 93.1221 93.1534 93.3349 93.3614 93.5536 93.6200 93.8184 93.8587 93.9387 94.2181 94.2239 94.4609 94.7800 94.9568 95.0572 95.2123 95.3617 95.4725 95.6849 95.8941 96.1234 96.1998 96.2701 96.5535 96.6932 96.9497 97.0831 97.2571 97.5380 97.5982 97.7825 97.8936 97.9746 98.0978 98.4197 98.4820 98.5139 98.7330 98.8409 99.0424 99.0704 99.3155 99.4447 99.7708 99.9275 99.9952 100.2140 100.2962 100.5979 100.6807 100.7660 100.8173 101.2412 101.2805 101.4792 101.6244 101.7926 101.7982 101.9818 102.4108 102.5185 102.6409 102.6740 102.9807 103.1755 103.2192 103.4864 103.6134 103.7355 104.0536 104.2273 104.4537 104.6338 104.8132 104.8503 105.1113 105.2678 105.3880 105.5533 105.7021 105.7742 106.0427 106.4619 106.4999 106.7430 106.7993 106.8645 107.0761 107.2444 107.4452 107.5298 107.6534 107.8351 107.9525 108.0513 108.3866 108.5472 108.7337 108.7510 108.9019 109.1021 109.1760 109.3687 109.3858 109.5374 109.6069 110.0065 110.0833 110.3132 110.4868 110.6552 110.8824 110.9280 111.1265 111.4486 111.4828 111.7963 111.9067 112.0275 112.1867 112.2012 112.4175 112.5682 112.8556 112.9805 113.1948 113.3706 113.4533 113.7562 113.9684 114.0895 114.2720 114.4830 114.5719 114.8017 114.9205 115.0722 115.1969 115.4460 115.4711 115.5966 115.8458 115.9651 116.1347 116.3294 116.4783 116.6142 116.7468 116.8142 117.0300 117.2022 117.3496 117.3923 117.6461 117.8190 118.0656 118.1617 118.2676 118.5846 118.6831 118.9485 119.0586 119.1538 119.2807 119.4797 119.7044 119.8516 119.9610 120.1002 120.3912 120.5687 120.6622 120.7648 120.8403 121.1989 121.2564 121.4911 121.5569 121.9386 122.0092 122.2010 122.2606 122.8179 123.0033 123.2266 123.3879 123.4774 123.8020 123.8348 124.1375 124.5453 124.8422 124.8813 125.4543 125.5098 125.6216 125.9379 126.1367 126.3340 126.6711 126.9971 127.1611 127.5019 127.6505 127.8507 128.0176 128.2086 128.3629 128.6112 128.9789 129.1771 129.4113 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