Orca 5.0.2 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 Cl Cl O O N C C C C C C C C C C C H H H H H H H H H 1 1 2 2 3 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 249.02919999999983 AuxInfo=1/0/N:15,14,10,11,8,16,13,7,9,6,12,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1/rA:25nClClOO1NC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s6;s6;s1s7;s8;s9s10;s3s4s5;s3;s13;s14;s2s15;s7;s8;s5;s10;s11;s13;s16;s15;s14;/rC:5.954,.3105,.0423;-6.8056,.3569,1.2228;-.7996,-.1627,-.7419;-.5602,-.4853,-2.9577;1.253,-.3757,-1.6266;2.0324,-.2277,-.4725;3.3978,-.0403,-.7017;1.5674,-.2883,.8404;4.266,.0882,.3642;2.4658,-.146,1.8885;3.8209,.0438,1.6749;-.0803,-.3523,-1.8537;-2.1661,-.1404,-.8237;-2.8839,.0668,.2778;-4.3294,.0971,.2181;-5.0799,.3114,1.296;3.7734,.003,-1.7162;.5297,-.4526,1.0754;1.7834,-.4555,-2.4843;2.0936,-.1921,2.903;4.5067,.1487,2.5034;-2.6047,-.2977,-1.8005;-4.6798,.4725,2.2886;-4.795,-.0593,-.749;-2.3992,.2201,1.2357; 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 887 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 132 Dim 644 ENuc 1135.9755794619 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 7.855e-06 Time for diagonalization 0.142 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.073 sec Total time needed 0.217 sec 17 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 249.02919999999983 AuxInfo=1/0/N:15,14,10,11,8,16,13,7,9,6,12,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1/rA:25nClClOO1NC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s6;s6;s1s7;s8;s9s10;s3s4s5;s3;s13;s14;s2s15;s7;s8;s5;s10;s11;s13;s16;s15;s14;/rC:5.954,.3105,.0423;-6.8056,.3569,1.2228;-.7996,-.1627,-.7419;-.5602,-.4853,-2.9577;1.253,-.3757,-1.6266;2.0324,-.2277,-.4725;3.3978,-.0403,-.7017;1.5674,-.2882,.8404;4.266,.0882,.3642;2.4658,-.146,1.8885;3.8209,.0438,1.6749;-.0803,-.3523,-1.8537;-2.1661,-.1404,-.8237;-2.8839,.0668,.2778;-4.3294,.0971,.2181;-5.0799,.3114,1.296;3.7734,.003,-1.7162;.5297,-.4526,1.0754;1.7834,-.4555,-2.4843;2.0936,-.1921,2.903;4.5067,.1486,2.5034;-2.6047,-.2977,-1.8005;-4.6798,.4725,2.2886;-4.795,-.0593,-.749;-2.3992,.2201,1.2357; 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" 249.02919999999983 AuxInfo=1/0/N:15,14,10,11,8,16,13,7,9,6,12,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1/rA:25nClClOO1NC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s6;s6;s1s7;s8;s9s10;s3s4s5;s3;s13;s14;s2s15;s7;s8;s5;s10;s11;s13;s16;s15;s14;/rC:5.954,.3105,.0423;-6.8056,.3569,1.2228;-.7996,-.1627,-.7419;-.5602,-.4853,-2.9577;1.253,-.3757,-1.6266;2.0324,-.2277,-.4725;3.3978,-.0403,-.7017;1.5674,-.2883,.8404;4.266,.0882,.3642;2.4658,-.146,1.8885;3.8209,.0438,1.6749;-.0803,-.3523,-1.8537;-2.1661,-.1404,-.8237;-2.8839,.0668,.2778;-4.3294,.0971,.2181;-5.0799,.3114,1.296;3.7734,.003,-1.7162;.5297,-.4526,1.0754;1.7834,-.4555,-2.4843;2.0936,-.1921,2.903;4.5067,.1487,2.5034;-2.6047,-.2977,-1.8005;-4.6798,.4725,2.2886;-4.795,-.0593,-.749;-2.3992,.2201,1.2357; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW 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! ( 0.0s) GEPOL surface points 1514 GEPOL Volume 1845.8574 GEPOL Surface-area 1050.7465 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -1550.26274548 1135.97557946 -2686.23832494 -4382.43309958 1696.19477464 -0.02762640 -3096.56182833 1546.29908285 2.00256332 65.999970613118 65.999970613118 131.999941226235 -102.331683317263 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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33.6736 33.9413 34.2237 34.3693 34.6788 34.9448 35.2069 35.6318 36.0425 36.1699 36.2734 36.5905 36.9836 37.0723 37.3726 37.7564 37.9493 38.0466 38.7829 38.8614 39.2451 39.3289 39.7016 39.9181 40.0884 40.4591 40.6149 40.7788 41.1359 41.2850 41.6236 41.7511 41.9578 42.0629 42.2582 42.4846 42.9799 43.2727 43.5074 43.8224 43.9835 44.1224 44.5506 44.8984 45.2560 45.5839 45.7694 46.5375 46.8643 46.9623 47.2061 47.2796 47.4588 47.6962 48.1729 48.3329 48.5618 49.2999 49.5424 49.6423 49.9554 50.2087 50.4367 50.8047 50.8508 50.9355 51.4643 51.6079 51.7548 51.8191 51.9860 52.2725 52.4826 52.5604 53.0254 53.3139 53.8737 54.3108 54.5570 54.9191 55.8659 56.0061 56.2613 56.5699 56.8383 56.9114 57.0851 57.4875 57.7029 58.0378 58.4295 58.7185 59.0957 59.2005 59.4132 59.4474 59.6442 59.9336 60.1387 60.5592 61.1052 61.3016 61.5972 62.2256 62.6425 62.7970 63.0312 63.3556 63.4745 63.7889 63.8808 64.4771 64.5577 64.9011 65.0595 65.2004 65.4575 65.7527 66.1056 66.4026 66.5930 66.7300 67.0799 67.6934 68.1443 68.4335 69.2109 69.8582 70.0371 70.1970 70.8037 71.6464 72.4924 73.7162 73.9793 74.3055 74.3923 74.8430 75.2659 75.4981 75.9741 76.4107 76.8341 77.1776 77.4751 78.0145 78.4741 78.6887 78.7710 78.9028 79.3500 79.4281 79.9016 79.9508 80.1868 80.4524 80.5318 80.8952 81.0703 81.4874 81.5872 81.6612 81.8632 82.0768 82.2781 82.4254 82.5266 82.6256 83.1235 83.2939 83.3121 83.5786 83.8660 84.0830 84.3388 84.7020 84.9812 85.1262 85.6821 85.8976 85.9807 86.2415 86.7342 86.7733 87.3318 87.3638 87.8169 88.0829 88.3293 88.4930 88.6403 88.7450 88.9663 89.1434 89.2839 89.6010 90.1758 90.2380 90.6252 90.7737 91.0045 91.3734 91.5550 91.8200 92.0889 92.2020 92.3195 92.7685 92.8838 93.1092 93.1960 93.4877 94.0144 94.2015 94.4860 94.7320 95.0002 95.3408 95.7036 95.9280 96.1463 96.2315 96.2981 96.8659 97.0999 97.3588 97.6025 97.8308 97.9495 98.4648 98.8196 99.3464 99.8201 100.2112 100.5973 101.1061 101.3765 101.5393 101.6603 101.8406 101.9891 102.4199 103.2422 103.6376 103.7549 103.7603 104.5390 104.9407 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