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 25 26 Cl Cl 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 1 1 2 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 245.0404999999999 AuxInfo=1/0/N:16,6,7,10,11,12,15,9,14,13,8,5,2,1,4,3/E:(2,3)(5,6)(9,10)(13,14)/CRV:1.2,4.2,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.1/rA:27nClClO1NCCCC3C3C2C3C3C3C3C3C2HHHHHHHHHHH/rB:;;;s4;s5;s5;s3s4;s8;s5;s9;s9;s1s12;s2s11;s13s14;s10;s4;s6;s6;s6;s7;s7;s7;s11;s12;s15;s16;/rC:-3.8253,-2.0678,-.4383;-2.3781,3.0604,.1897;1.3061,-1.8937,.9639;2.0636,-.0277,-.0843;3.5081,-.292,-.0138;3.89,-1.5485,-.8054;3.9982,-.3885,1.435;1.1039,-.823,.4025;-.3004,-.3346,.2086;4.159,.8625,-.6446;-.6312,1.0147,.2599;-1.2883,-1.293,.0108;-2.5981,-.8835,-.1599;-1.9566,1.3868,.1051;-2.957,.4543,-.1106;4.7014,1.8007,-1.1618;1.7806,.793,-.598;3.4475,-2.4401,-.3661;3.5639,-1.4705,-1.8417;4.9726,-1.672,-.7962;5.0816,-.5052,1.4454;3.7461,.5122,1.9935;3.5652,-1.2479,1.9423;.1187,1.7719,.4458;-1.0352,-2.3437,-.0246;-3.9867,.76,-.234;5.1917,2.6307,-1.6201; 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 909 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 132 Dim 672 ENuc 1219.0851861639 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 8.501e-06 Time for diagonalization 0.155 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.081 sec Total time needed 0.238 sec 17 17 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 245.0404999999999 AuxInfo=1/0/N:16,6,7,10,11,12,15,9,14,13,8,5,2,1,4,3/E:(2,3)(5,6)(9,10)(13,14)/CRV:1.2,4.2,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.1/rA:27nClClO1NCCCC3C3C2C3C3C3C3C3C2HHHHHHHHHHH/rB:;;;s4;s5;s5;s3s4;s8;s5;s9;s9;s1s12;s2s11;s13s14;s10;s4;s6;s6;s6;s7;s7;s7;s11;s12;s15;s16;/rC:-3.8253,-2.0678,-.4383;-2.3781,3.0604,.1897;1.3061,-1.8937,.964;2.0636,-.0277,-.0843;3.5081,-.292,-.0138;3.89,-1.5485,-.8054;3.9982,-.3885,1.435;1.1039,-.823,.4025;-.3004,-.3346,.2086;4.159,.8625,-.6446;-.6312,1.0147,.2599;-1.2883,-1.293,.0108;-2.5981,-.8835,-.1599;-1.9566,1.3868,.1051;-2.957,.4543,-.1106;4.7014,1.8007,-1.1618;1.7806,.793,-.598;3.4475,-2.4401,-.3661;3.5639,-1.4705,-1.8417;4.9726,-1.672,-.7962;5.0816,-.5052,1.4454;3.7461,.5122,1.9935;3.5652,-1.2479,1.9423;.1187,1.7719,.4458;-1.0352,-2.3437,-.0246;-3.9867,.76,-.234;5.1917,2.6307,-1.6201; 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" 245.0404999999999 AuxInfo=1/0/N:16,6,7,10,11,12,15,9,14,13,8,5,2,1,4,3/E:(2,3)(5,6)(9,10)(13,14)/CRV:1.2,4.2,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.1/rA:27nClClO1NCCCC3C3C2C3C3C3C3C3C2HHHHHHHHHHH/rB:;;;s4;s5;s5;s3s4;s8;s5;s9;s9;s1s12;s2s11;s13s14;s10;s4;s6;s6;s6;s7;s7;s7;s11;s12;s15;s16;/rC:-3.8253,-2.0678,-.4383;-2.3781,3.0604,.1897;1.3061,-1.8937,.9639;2.0636,-.0277,-.0843;3.5081,-.292,-.0138;3.89,-1.5485,-.8054;3.9982,-.3885,1.435;1.1039,-.823,.4025;-.3004,-.3346,.2086;4.159,.8625,-.6446;-.6312,1.0147,.2599;-1.2883,-1.293,.0108;-2.5981,-.8835,-.1599;-1.9566,1.3868,.1051;-2.957,.4543,-.1106;4.7014,1.8007,-1.1618;1.7806,.793,-.598;3.4475,-2.4401,-.3661;3.5639,-1.4705,-1.8417;4.9726,-1.672,-.7962;5.0816,-.5052,1.4454;3.7461,.5122,1.9935;3.5652,-1.2479,1.9423;.1187,1.7719,.4458;-1.0352,-2.3437,-.0246;-3.9867,.76,-.234;5.1917,2.6307,-1.6201; 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 1579 GEPOL Volume 1896.0813 GEPOL Surface-area 1061.1104 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -1514.30970498 1219.08518616 -2733.39489114 -4497.96064946 1764.56575831 -0.02693918 -3024.66885770 1510.35915272 2.00261564 66.000108391190 66.000108391190 132.000216782379 -100.373857563235 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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121.9606 121.9830 122.1340 122.8637 123.3425 123.8651 124.5401 125.1366 125.8209 126.1802 127.1760 127.2601 128.1359 128.6623 129.1613 129.4367 129.6671 130.0723 130.9563 131.2112 131.8229 131.9526 132.3673 132.5944 133.3137 133.4455 133.8859 134.2333 134.6752 134.7469 134.9008 135.4998 135.9849 136.3027 136.8862 138.2110 138.7786 139.4003 140.5075 141.2018 141.5665 142.6314 142.7712 143.4391 143.9861 144.7523 144.9837 145.2469 145.4905 145.6201 145.9840 147.0198 147.2115 147.4288 147.8192 148.0623 148.4436 148.6838 148.8003 149.2303 150.6925 150.7855 151.4693 151.9059 152.2295 152.8859 153.1793 153.2146 153.8497 154.3735 154.7581 155.2119 156.4651 157.6592 157.9897 158.3238 159.1748 159.5374 160.3417 160.4733 161.8784 162.0901 162.6453 164.2392 166.1246 168.3776 171.1927 171.8481 173.6127 178.2606 178.7074 180.9363 184.7801 189.2056 191.0942 195.9674 199.7492 221.3699 221.5573 222.7057 223.0620 223.2627 223.4216 227.3489 227.4182 228.8425 229.9863 294.7113 294.8308 297.0414 297.5215 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