Orca 5.0.4 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 Cl Cl O O N 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 1 1 2 2 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 261.0398999999998 AuxInfo=1/0/N:9,10,14,16,15,11,7,12,17,13,8,6,2,1,5,4,3/E:(1,2)/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,16.1/rA:30nClClOO1NCCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3;;s3s6;s4s5s6;s6;s6;s5;s11;s1s12;s12;s13;s14;s2s15s16;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s14;s15;s16;/rC:-1.3466,2.6906,-.6288;-4.2351,-1.7961,-.439;2.3767,-.4389,1.627;1.9629,1.1066,-1.4128;1.9322,.597,.8042;3.337,-.7127,-.4853;3.5928,-.8651,1.0088;2.3445,.4332,-.4691;4.5902,-.3778,-1.274;2.6217,-1.9348,-1.0678;.7084,1.2346,1.2188;-.5342,.5002,.7788;-1.504,1.0653,-.0452;-.7539,-.8078,1.2107;-2.6459,.3723,-.4245;-1.8761,-1.5273,.843;-2.8168,-.9238,.0245;3.7815,-1.8887,1.3285;4.4184,-.2237,1.3369;5.0825,.5148,-.8865;5.3003,-1.204,-1.2197;4.3583,-.2106,-2.3258;3.2892,-2.797,-1.0427;1.7205,-2.1928,-.5081;2.335,-1.7613,-2.1053;.7303,2.2514,.8345;.733,1.323,2.305;-.0347,-1.2803,1.8657;-3.3845,.8397,-1.0611;-2.0155,-2.5381,1.2001; 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 980 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 142 Dim 731 ENuc 1464.0196919585 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 7.623e-06 Time for diagonalization 0.207 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.102 sec Total time needed 0.313 sec 17 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 261.0398999999998 AuxInfo=1/0/N:9,10,14,16,15,11,7,12,17,13,8,6,2,1,5,4,3/E:(1,2)/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,16.1/rA:30nClClOO1NCCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3;;s3s6;s4s5s6;s6;s6;s5;s11;s1s12;s12;s13;s14;s2s15s16;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s14;s15;s16;/rC:-1.3466,2.6906,-.6288;-4.2351,-1.7961,-.439;2.3767,-.4389,1.627;1.9629,1.1066,-1.4128;1.9322,.597,.8042;3.337,-.7127,-.4853;3.5928,-.8651,1.0088;2.3445,.4332,-.4691;4.5902,-.3778,-1.274;2.6217,-1.9348,-1.0678;.7084,1.2346,1.2188;-.5342,.5002,.7788;-1.504,1.0653,-.0452;-.7539,-.8078,1.2107;-2.6459,.3723,-.4245;-1.8761,-1.5273,.843;-2.8168,-.9238,.0245;3.7815,-1.8887,1.3285;4.4184,-.2237,1.3369;5.0825,.5148,-.8865;5.3003,-1.204,-1.2197;4.3583,-.2106,-2.3258;3.2892,-2.797,-1.0427;1.7204,-2.1928,-.5081;2.335,-1.7613,-2.1053;.7303,2.2514,.8345;.733,1.323,2.305;-.0347,-1.2803,1.8657;-3.3845,.8397,-1.0611;-2.0155,-2.5381,1.2001; 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" 261.0398999999998 AuxInfo=1/0/N:9,10,14,16,15,11,7,12,17,13,8,6,2,1,5,4,3/E:(1,2)/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,16.1/rA:30nClClOO1NCCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3;;s3s6;s4s5s6;s6;s6;s5;s11;s1s12;s12;s13;s14;s2s15s16;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s14;s15;s16;/rC:-1.3466,2.6906,-.6288;-4.2351,-1.7961,-.439;2.3767,-.4389,1.627;1.9629,1.1066,-1.4128;1.9322,.597,.8042;3.337,-.7127,-.4853;3.5928,-.8651,1.0088;2.3445,.4332,-.4691;4.5902,-.3778,-1.274;2.6217,-1.9348,-1.0678;.7084,1.2346,1.2188;-.5342,.5002,.7788;-1.504,1.0653,-.0452;-.7539,-.8078,1.2107;-2.6459,.3723,-.4245;-1.8761,-1.5273,.843;-2.8168,-.9238,.0245;3.7815,-1.8887,1.3285;4.4184,-.2237,1.3369;5.0825,.5148,-.8865;5.3003,-1.204,-1.2197;4.3583,-.2106,-2.3258;3.2892,-2.797,-1.0427;1.7205,-2.1928,-.5081;2.335,-1.7613,-2.1053;.7303,2.2514,.8345;.733,1.323,2.305;-.0347,-1.2803,1.8657;-3.3845,.8397,-1.0611;-2.0155,-2.5381,1.2001; 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 1724 GEPOL Volume 1925.3949 GEPOL Surface-area 1070.6041 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -1590.76336355 1464.01969196 -3054.78305551 -5092.78993765 2038.00688214 -0.02906254 -3177.31604247 1586.55267891 2.00265398 70.999943192094 70.999943192094 141.999886384188 -106.943051997294 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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94.5298 94.7124 94.8226 94.9412 95.2849 95.3636 95.6400 95.9599 96.0302 96.2944 96.4370 96.9946 97.0993 97.3757 97.5758 97.9978 98.1945 98.4706 98.7207 98.8242 99.1617 99.4281 99.6376 99.8482 100.0429 100.2269 100.5108 100.8055 100.8608 101.2157 101.3000 101.8323 102.1390 102.2745 102.9544 102.9989 103.1454 103.5730 103.6868 104.1478 104.1868 104.4258 104.6929 104.8260 105.3373 105.5293 105.8990 106.0611 106.3537 106.7058 107.0078 107.2207 107.5418 107.7806 108.1856 108.4775 108.8477 109.1585 109.8260 110.1645 110.3813 110.5098 110.7438 111.3869 111.4655 111.7819 112.1564 112.2795 112.5943 112.7244 112.8674 113.1447 113.2982 113.3690 113.7884 113.9798 114.2342 114.3929 114.4567 114.9987 115.1447 115.7431 116.0391 116.3828 116.4479 116.6086 116.7736 116.9925 117.1700 117.3586 117.5605 117.7875 118.0182 118.2472 118.3227 118.8529 119.0420 119.1824 119.4507 119.7757 119.8307 120.1044 120.2120 120.6413 121.3725 121.8559 122.0194 122.1540 122.4943 122.9183 123.2177 123.3531 123.7986 124.6370 125.0985 125.7792 126.5966 126.6948 127.1870 127.4850 127.7917 128.6412 129.0636 129.4558 129.7563 129.9383 130.5249 130.6391 130.8414 131.3882 131.5501 131.9278 132.1657 132.2584 132.4242 133.1432 133.3129 133.4303 133.8136 133.9173 134.1003 134.3038 134.7987 135.2299 135.4033 135.5225 135.7950 136.2525 137.2332 138.5427 138.6530 139.2933 139.9157 140.4113 141.3632 141.8832 142.2353 142.4151 142.7793 143.5450 144.1691 144.3667 144.6436 145.1125 145.7112 145.9489 146.3188 146.3691 146.5006 146.9536 147.0790 147.1326 147.6535 147.9108 148.7074 149.1930 149.4610 150.1819 150.5038 150.9229 151.0740 151.3101 151.7329 151.9060 151.9616 153.1894 153.9251 154.5848 155.0219 155.5897 155.7551 156.4936 156.8617 157.2050 157.6316 158.1068 158.3246 158.7145 158.8618 159.2090 159.5475 159.7162 160.0224 161.1631 163.8611 164.3386 165.5634 165.8302 166.9129 169.1092 171.8446 174.2123 176.7277 177.4777 178.6327 181.6220 186.5682 187.5865 189.2736 190.0524 191.6292 194.5160 196.1696 196.6665 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