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 Cl Cl Cl Cl Cl Cl O O N N N N C C C C C C C C C C H H H H H H H H H H H H H H 1 1 1 1 1 1 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 420.8506 AuxInfo=1/0/N:13,14,15,16,22,21,18,17,20,19,4,5,6,1,2,3,12,11,10,9,8,7/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12,13,14,15,16)(17,18)(19,20)(21,22)/CRV:5.3,6.3,21.1,22.1/rA:36ClClClClClClO1O1NNNNCCCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;;s10;s9s13;s10;s9s15;s9s11;s10s12;s1s2s3s17;s4s5s6s18;s7s11;s8s12;s13;s13;s15;s15;s14;s14;s16;s16;s17;s18;s11;s12;s21;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 1244 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 220 Dim 944 ENuc 3041.9005725282 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 4.194e-05 Time for diagonalization 1.017 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 9.315 sec Total time needed 10.335 sec 17 17 17 17 17 17 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 420.8506 AuxInfo=1/0/N:13,14,15,16,22,21,18,17,20,19,4,5,6,1,2,3,12,11,10,9,8,7/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12,13,14,15,16)(17,18)(19,20)(21,22)/CRV:5.3,6.3,21.1,22.1/rA:36ClClClClClClO1O1NNNNCCCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;;s10;s9s13;s10;s9s15;s9s11;s10s12;s1s2s3s17;s4s5s6s18;s7s11;s8s12;s13;s13;s15;s15;s14;s14;s16;s16;s17;s18;s11;s12;s21;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" 420.8506 AuxInfo=1/0/N:13,14,15,16,22,21,18,17,20,19,4,5,6,1,2,3,12,11,10,9,8,7/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12,13,14,15,16)(17,18)(19,20)(21,22)/CRV:5.3,6.3,21.1,22.1/rA:36ClClClClClClO1O1NNNNCCCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;;s10;s9s13;s10;s9s15;s9s11;s10s12;s1s2s3s17;s4s5s6s18;s7s11;s8s12;s13;s13;s15;s15;s14;s14;s16;s16;s17;s18;s11;s12;s21;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! ( 0.7s) GEPOL surface points 1239 GEPOL Volume 3055.5389 GEPOL Surface-area 1346.1041 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 2.8s) Overall time for CPCM initialization 3.5s -3520.29857640 3041.90057253 -6562.19914893 -10906.74388004 4344.54473111 -0.04964403 -7033.39739307 3513.09881667 2.00204940 109.999573788890 109.999573788890 219.999147577781 -198.311694845884 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 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54.5467 54.5643 54.7752 54.9923 55.2795 55.2916 55.5638 55.5896 55.7098 55.8037 55.9877 56.0251 56.3636 56.6282 56.6520 56.7689 56.8411 57.0979 57.1179 57.3319 57.5230 57.6975 57.8684 57.8992 58.0195 58.2574 58.4918 58.8142 58.8432 59.0179 59.2897 59.3107 59.6963 59.7775 59.8999 59.9582 60.0061 60.0959 60.2082 60.3257 60.3693 60.7240 60.8463 61.1681 61.2244 61.4073 61.5160 61.6227 61.8235 61.9230 62.2086 62.2994 62.4733 62.5121 62.6929 62.8176 62.8399 63.0394 63.1689 63.2180 63.2736 63.3263 63.6467 63.7179 63.9891 64.0017 64.1698 64.4633 64.6286 64.7923 64.8002 64.9123 64.9872 65.0307 65.1480 65.1981 65.3061 65.3559 65.4807 65.8161 65.9966 66.6695 66.7584 66.9423 67.4412 67.4643 68.0744 68.1085 69.1699 69.5440 69.8514 70.1030 70.8591 70.9070 71.3604 71.4294 71.5598 72.0582 72.5097 72.6469 72.9923 73.1126 73.3023 73.7527 74.0318 74.4474 74.5406 74.5657 74.8755 75.3553 75.4554 75.7293 75.9212 76.2226 76.2750 76.5746 77.6573 77.6757 77.8712 78.3708 78.6808 78.9323 79.0073 79.2343 79.3954 79.5661 79.7948 79.8135 80.2509 80.5256 80.5834 80.8669 81.1060 81.6639 81.8515 81.9915 82.2081 82.3498 82.7220 83.0803 83.0966 83.3840 83.5048 83.5777 84.1909 84.2439 84.3442 84.6084 84.7912 84.7967 85.0136 85.0321 85.2799 85.2954 85.5066 85.8089 86.0947 86.4302 86.5949 86.9179 87.0188 87.1676 87.1973 87.2735 88.0680 88.1950 88.7342 88.9837 89.0684 89.2337 89.7151 90.0662 90.1015 90.3957 90.6618 90.8880 91.0431 91.1021 91.2028 91.5170 91.8216 92.1982 92.4838 92.9414 93.1509 93.2247 93.3794 93.7387 93.8022 94.0969 94.2256 94.3479 94.9263 95.1150 95.1313 95.3510 95.4632 95.6429 96.0076 96.1987 96.2143 96.7135 96.7577 96.8772 96.9715 97.6333 97.8070 98.0100 98.1675 98.3010 98.5203 98.8863 99.0479 99.1512 99.4525 99.5965 99.7001 99.8987 100.0944 100.6279 100.7065 100.8258 101.3441 101.3659 101.7444 101.8134 101.9763 102.1961 102.2504 102.6611 102.7782 102.8219 103.1233 103.4073 103.5891 103.8016 104.2977 104.4300 104.6029 104.6952 105.0104 105.0391 105.8084 105.9258 106.2944 106.3967 106.4846 106.6581 107.2002 107.3047 107.8043 108.3091 108.4500 108.5769 108.7537 108.9348 108.9858 109.6079 109.9095 110.3768 110.4000 110.6125 110.7822 110.8983 111.4606 111.6004 111.8850 111.9012 112.2350 112.2967 112.5741 112.6421 112.9814 113.1270 113.2929 113.7005 113.9949 114.1352 114.2737 114.3937 114.5386 114.7470 114.7890 115.0964 115.7706 115.8704 116.2607 116.3020 116.4146 116.8097 117.2924 117.5685 117.9460 118.0395 118.5158 118.7916 118.8417 119.0703 119.4546 119.4847 119.6249 120.1151 120.2848 120.4384 120.6273 120.9643 121.4169 121.7646 122.2134 122.3308 123.0477 123.2504 123.9117 123.9237 124.4267 124.4407 125.0522 125.4402 125.5182 125.7412 125.9373 126.3232 126.6316 127.0918 127.1755 127.6443 128.8889 128.9668 129.7902 130.2280 130.5070 130.7730 131.6443 131.6849 132.0404 132.2467 132.5116 133.4095 133.7822 133.9103 134.4234 134.4688 134.5567 134.6696 135.3023 135.6992 136.1190 136.3026 136.3365 136.4266 137.0690 137.7880 137.9974 138.3250 138.9469 139.0098 139.0641 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