Orca 4.2.1 RELEASE 1 2 3 4 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 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 O C C C C C C C C C C H H H H H H H H H H 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 239.01119999999986 AuxInfo=1/0/N:6,8,14,12,7,13,15,11,9,10,2,1,4,5,3/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,14.1/rA:25nClClOOO1CCCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s3s6;s6;s3;s4s5s8;s1s9;s9;s11;s12;s2s13s14;s6;s6;s7;s7;s8;s8;s12;s13;s14;s4;/rC:-1.0787,-.4371,2.5502;-3.9776,1.2346,-1.6559;.5678,-1.6979,.5898;3.3818,1.943,-.4936;5.1185,1.127,.6428;2.5639,-.871,-.5642;1.7115,-2.0643,-.1767;3.0362,-.0804,.6585;-.4357,-1.0282,.0014;3.9659,1.0376,.2883;-1.34,-.3776,.8456;-.6529,-.9533,-1.3712;-2.4307,.3116,.349;-1.7391,-.2608,-1.8838;-2.621,.3662,-1.0225;2.028,-.2199,-1.2573;3.4251,-1.262,-1.1109;2.2741,-2.7342,.4729;1.4265,-2.6421,-1.0599;3.5557,-.7386,1.3548;2.1794,.3466,1.187;.0165,-1.4392,-2.0672;-3.1146,.8043,1.0261;-1.8852,-.2182,-2.954;4.0134,2.6423,-.7216; 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 849 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 128 Dim 627 ENuc 1173.1238601792 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 8.293e-06 Time for diagonalization 0.121 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.087 sec Total time needed 0.209 sec 17 17 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 239.01119999999986 AuxInfo=1/0/N:6,8,14,12,7,13,15,11,9,10,2,1,4,5,3/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,14.1/rA:25nClClOOO1CCCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s3s6;s6;s3;s4s5s8;s1s9;s9;s11;s12;s2s13s14;s6;s6;s7;s7;s8;s8;s12;s13;s14;s4;/rC:-1.0787,-.4371,2.5502;-3.9776,1.2346,-1.6559;.5678,-1.6979,.5898;3.3818,1.943,-.4936;5.1185,1.127,.6428;2.5639,-.871,-.5642;1.7115,-2.0643,-.1767;3.0362,-.0804,.6585;-.4357,-1.0282,.0013;3.9659,1.0376,.2883;-1.34,-.3776,.8456;-.6529,-.9533,-1.3712;-2.4307,.3116,.349;-1.7391,-.2608,-1.8838;-2.621,.3662,-1.0225;2.028,-.2199,-1.2573;3.4251,-1.262,-1.1109;2.2741,-2.7342,.4729;1.4265,-2.6421,-1.0599;3.5557,-.7386,1.3548;2.1794,.3466,1.187;.0165,-1.4392,-2.0672;-3.1146,.8043,1.0261;-1.8852,-.2182,-2.954;4.0134,2.6423,-.7216; 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" 239.01119999999986 AuxInfo=1/0/N:6,8,14,12,7,13,15,11,9,10,2,1,4,5,3/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,14.1/rA:25nClClOOO1CCCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s3s6;s6;s3;s4s5s8;s1s9;s9;s11;s12;s2s13s14;s6;s6;s7;s7;s8;s8;s12;s13;s14;s4;/rC:-1.0787,-.4371,2.5502;-3.9776,1.2346,-1.6559;.5678,-1.6979,.5898;3.3818,1.943,-.4936;5.1185,1.127,.6428;2.5639,-.871,-.5642;1.7115,-2.0643,-.1767;3.0362,-.0804,.6585;-.4357,-1.0282,.0014;3.9659,1.0376,.2883;-1.34,-.3776,.8456;-.6529,-.9533,-1.3712;-2.4307,.3116,.349;-1.7391,-.2608,-1.8838;-2.621,.3662,-1.0225;2.028,-.2199,-1.2573;3.4251,-1.262,-1.1109;2.2741,-2.7342,.4729;1.4265,-2.6421,-1.0599;3.5557,-.7386,1.3548;2.1794,.3466,1.187;.0165,-1.4392,-2.0672;-3.1146,.8043,1.0261;-1.8852,-.2182,-2.954;4.0134,2.6423,-.7216; Epsilon 78.3550 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES Epsilon function type CPCM Cl O C H 2.3800 1.5200 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! ( 0.2s) GEPOL surface points 944 GEPOL Volume 1785.0084 GEPOL Surface-area 949.8698 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.0s) Overall time for CPCM initialization 0.2s -1533.27051347 1173.12386018 -2706.39437365 -4437.01463096 1730.62025731 -0.03030008 -3062.61255917 1529.34204570 2.00256873 63.999999038957 63.999999038957 127.999998077915 -100.033262033921 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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12.3899 12.6170 12.8017 13.0507 13.2319 13.4002 13.4237 13.6280 13.7693 13.9223 14.0701 14.2469 14.5108 14.5333 14.6401 14.7980 14.8693 14.9227 15.2658 15.5977 15.7253 15.9141 16.0261 16.5721 16.7452 16.9732 17.1246 17.3407 17.4248 17.6335 17.7456 17.7965 18.1996 18.4571 18.5814 18.7747 19.0227 19.1940 19.3130 19.4166 19.9211 20.4048 20.6837 20.8752 21.0529 21.4993 21.7611 22.0434 22.1850 22.4385 22.8771 22.8966 23.1974 23.4155 23.5877 23.7496 24.1173 24.2256 24.4440 24.7652 24.8700 25.0812 25.3821 25.4772 26.0247 26.4451 26.5848 26.7987 27.0681 27.4026 27.5139 27.9680 28.2835 28.4474 28.9825 29.0767 29.2814 29.8413 30.1148 30.4952 30.5344 30.7051 31.1287 31.4051 31.7018 32.0030 32.3843 32.5543 32.7490 33.1931 33.5691 33.6632 34.0011 34.1649 34.5290 34.6557 35.2483 35.4446 35.6901 35.9531 36.2410 36.3940 36.6215 36.9559 37.0975 37.6613 37.9559 38.1972 38.2634 38.4839 38.5997 38.9307 39.3137 39.7791 39.8767 40.2857 40.5476 40.7548 41.2021 41.2748 41.5173 41.9231 42.1699 42.2766 42.6542 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83.1867 83.3614 83.4326 83.6959 83.8126 84.2662 84.5658 84.6614 85.0702 85.5601 85.7757 86.1366 86.1536 86.3551 86.9457 87.3214 87.6656 87.7720 87.8970 88.1565 88.2777 88.8026 88.9213 89.0409 89.1840 89.2978 89.6634 89.9069 90.0213 90.3356 90.5735 90.7353 91.0313 91.4169 91.5977 91.9292 92.2587 92.4627 92.6431 92.8424 92.9224 93.3470 93.6366 94.2308 94.5315 94.7244 95.0509 95.2212 95.3909 95.6877 96.3007 96.4770 96.6848 97.0517 97.1419 97.4987 97.6501 98.1750 98.4189 98.5013 98.7272 99.0840 99.3224 99.7656 100.0675 100.4119 100.9418 101.2407 101.8536 101.9288 101.9844 102.7413 102.9110 103.3045 103.6733 104.0744 104.1764 104.9315 105.3753 105.4959 105.9785 106.1600 106.8056 106.8900 107.2630 107.6446 107.8129 108.1032 108.3731 108.8135 109.1517 109.2428 109.8117 110.0201 110.3234 110.6694 111.1044 111.3188 111.7745 112.2856 112.4891 112.8280 112.9932 113.3376 113.6592 113.9324 114.3939 114.7421 114.9339 115.3047 115.8061 115.9479 116.5078 116.8792 116.9936 117.2575 117.4232 117.7398 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