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 Cl Cl O O N N N 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 1 1 2 2 3 3 3 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 5 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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 1269 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 178 Dim 942 ENuc 2190.2397158051 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 7.459e-06 Time for diagonalization 0.720 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.293 sec Total time needed 1.021 sec 17 17 8 8 7 7 7 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 1 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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" 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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! ( 0.5s) GEPOL surface points 1432 GEPOL Volume 2525.0007 GEPOL Surface-area 1198.8912 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.8s -1817.03455767 2190.23971581 -4007.27427347 -6845.82772520 2838.55345172 -0.02549490 -3628.96422547 1811.92966780 2.00281738 88.999849474406 88.999849474406 177.999698948813 -128.818849428933 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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58.6608 58.8766 59.3020 59.3879 59.4427 59.6204 59.8502 60.1839 60.5207 60.5934 60.8399 61.0641 61.2786 61.4493 61.7646 61.8823 62.3052 62.3940 62.5108 62.7741 62.9170 63.1900 63.6593 63.7436 64.2874 64.4227 64.6568 64.7167 64.9073 65.0211 65.2738 65.6503 65.7154 65.8997 65.9943 66.2511 66.6064 66.7973 66.8897 66.9808 67.4751 67.5186 67.8350 68.1259 68.3346 68.6766 68.8434 69.2640 69.6904 69.9550 70.1891 70.5114 71.1960 71.4274 71.4511 71.6055 72.3219 73.0753 73.1828 73.5298 73.6644 73.8016 73.9177 74.1869 74.5515 74.6919 75.0728 75.2317 75.4831 75.6767 75.9016 76.3498 76.5245 76.7926 77.3198 77.4090 77.5978 77.8271 77.9533 78.1887 78.3738 78.4282 78.8562 79.0895 79.2761 79.5827 79.7780 79.9078 80.0662 80.3040 80.3832 80.5787 80.7875 80.9093 81.1594 81.3613 81.5987 81.7371 81.9657 82.0408 82.1532 82.2773 82.3682 82.5573 82.7888 82.8314 82.9717 83.0934 83.3250 83.6065 83.7519 83.8512 83.9061 84.0230 84.2830 84.4856 84.8665 84.9991 85.1453 85.4225 85.7587 85.9999 86.1180 86.2134 86.3041 86.5671 86.6335 86.8423 86.9670 87.0726 87.3049 87.5605 87.6341 87.7092 88.1087 88.1470 88.3954 88.5806 88.6685 88.6846 88.8580 88.9583 89.1552 89.1977 89.4927 89.6304 89.8045 89.9314 90.1726 90.2916 90.3723 90.5676 90.6915 90.8866 90.9834 91.1308 91.2898 91.4619 91.5469 91.7705 92.0762 92.3193 92.5486 92.8404 93.0384 93.1206 93.2814 93.4648 93.6022 93.8772 94.1851 94.4246 94.5357 94.8415 94.9308 95.0277 95.2436 95.4547 95.7374 95.8567 95.9937 96.2287 96.4610 96.5925 96.6568 96.7440 96.9651 97.2161 97.5531 97.8832 98.0564 98.3163 98.5547 98.7263 98.9577 99.1897 99.2443 99.3444 99.6911 99.8873 100.0550 100.2238 100.2763 100.7119 100.8374 101.0277 101.2007 101.2327 101.4194 101.9144 102.0184 102.1895 102.4113 102.5594 102.6072 103.0767 103.2735 103.2969 103.4779 103.5129 103.9693 104.0136 104.2406 104.3809 104.5951 104.8342 105.1329 105.3590 105.4378 105.6207 105.8990 106.2455 106.4485 106.5715 106.7108 106.8899 107.0683 107.2943 107.4654 107.7157 107.8238 108.0776 108.3691 108.5684 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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 Cl Cl O O N N N 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 17.0775 17.0846 8.3545 8.3851 6.8567 7.3574 7.4164 5.4069 5.8789 6.0008 6.1641 6.1561 6.0618 6.0810 6.0769 6.1219 6.2754 6.1418 6.1823 5.9304 5.8896 5.9442 0.9184 0.9104 0.8833 0.9298 0.9187 0.8681 0.8487 0.9420 0.9274 0.8474 0.9370 0.9145 0.9052 0.8758 0.8527 0.8376 0.8385 17.0000 17.0000 8.0000 8.0000 7.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.0775 -0.0846 -0.3545 -0.3851 0.1433 -0.3574 -0.4164 0.5931 0.1211 -0.0008 -0.1641 -0.1561 -0.0618 -0.0810 -0.0769 -0.1219 -0.2754 -0.1418 -0.1823 0.0696 0.1104 0.0558 0.0816 0.0896 0.1167 0.0702 0.0813 0.1319 0.1513 0.0580 0.0726 0.1526 0.0630 0.0855 0.0948 0.1242 0.1473 0.1624 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