Orca 5.0.2 RELEASE 1 2 3 4 5 6 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s5p3d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl Cl S O N N C C C C C H H H H H 1 1 1 2 3 4 4 5 5 5 5 5 6 6 6 6 6 242.49029999999993 AuxInfo=1/0/N:12,9,8,10,11,1,2,3,6,7,5,4/E:(6,7,8)/CRV:3.3,4.3,9.2,10.2/rA:17nClClClSON2N2C3CC3CCHHHHH/rB:;;;;;s4;s6s7;s5;s4s5s6;s1s2s3s8;s9;s9;s9;s12;s12;s12;/rC:1.8671,-1.6908,.6157;1.8189,-.1726,-1.838;2.8761,.9996,.5629;-1.5621,1.6888,1.0925;-3.0995,-.1333,-.0165;-.7844,-.3377,-.196;.073,1.4838,.9294;.2564,.4039,.2476;-3.3172,-1.3461,-.7821;-1.8756,.2442,.1924;1.6457,-.0756,-.0778;-4.802,-1.5535,-.8923;-2.8568,-1.2273,-1.7635;-2.8338,-2.1765,-.2665;-5.2873,-.729,-1.4137;-4.9825,-2.4626,-1.465;-5.2666,-1.6773,.0854; 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 651 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 124 Dim 486 ENuc 1154.7348356768 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 1.584e-04 Time for diagonalization 0.074 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.036 sec Total time needed 0.112 sec 17 17 17 16 8 7 7 6 6 6 6 6 1 1 1 1 1 242.49029999999993 AuxInfo=1/0/N:12,9,8,10,11,1,2,3,6,7,5,4/E:(6,7,8)/CRV:3.3,4.3,9.2,10.2/rA:17nClClClSON2N2C3CC3CCHHHHH/rB:;;;;;s4;s6s7;s5;s4s5s6;s1s2s3s8;s9;s9;s9;s12;s12;s12;/rC:1.8671,-1.6908,.6157;1.8189,-.1726,-1.838;2.8761,.9996,.5629;-1.5621,1.6888,1.0925;-3.0995,-.1333,-.0165;-.7844,-.3377,-.196;.073,1.4838,.9294;.2564,.4039,.2476;-3.3172,-1.3461,-.7821;-1.8756,.2442,.1924;1.6457,-.0756,-.0778;-4.802,-1.5535,-.8923;-2.8568,-1.2273,-1.7636;-2.8338,-2.1765,-.2665;-5.2873,-.729,-1.4137;-4.9825,-2.4626,-1.465;-5.2666,-1.6773,.0854; 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" 242.49029999999993 AuxInfo=1/0/N:12,9,8,10,11,1,2,3,6,7,5,4/E:(6,7,8)/CRV:3.3,4.3,9.2,10.2/rA:17nClClClSON2N2C3CC3CCHHHHH/rB:;;;;;s4;s6s7;s5;s4s5s6;s1s2s3s8;s9;s9;s9;s12;s12;s12;/rC:1.8671,-1.6908,.6157;1.8189,-.1726,-1.838;2.8761,.9996,.5629;-1.5621,1.6888,1.0925;-3.0995,-.1333,-.0165;-.7844,-.3377,-.196;.073,1.4838,.9294;.2564,.4039,.2476;-3.3172,-1.3461,-.7821;-1.8756,.2442,.1924;1.6457,-.0756,-.0778;-4.802,-1.5535,-.8923;-2.8568,-1.2273,-1.7635;-2.8338,-2.1765,-.2665;-5.2873,-.729,-1.4137;-4.9825,-2.4626,-1.465;-5.2666,-1.6773,.0854; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl S O N C H 2.3800 2.4900 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 968 GEPOL Volume 1786.3539 GEPOL Surface-area 927.6832 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -2157.12843137 1154.73483568 -3311.86326704 -5269.50712238 1957.64385534 -0.01102932 -4310.17730893 2153.04887757 2.00189478 62.000007883588 62.000007883588 124.000015767176 -117.782579995879 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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152.3877 152.8183 153.3499 155.7478 156.3980 157.2950 157.6375 158.3184 162.9394 163.2498 165.1201 167.9453 168.7169 176.1085 180.9977 184.9480 185.1752 185.9369 186.5028 188.8139 191.0890 192.1866 200.6682 203.7414 206.9184 220.5345 221.4525 221.4774 221.5795 222.2043 222.8833 223.7544 223.9541 224.7175 225.2881 225.4919 226.1986 227.4739 227.6181 228.7540 242.8387 256.2476 259.7440 294.1997 294.4975 294.8510 295.7478 296.3047 296.4809 308.8526 310.2377 311.7966 551.7455 599.3024 630.0628 635.8375 640.3123 646.5482 693.3583 696.7675 700.6225 878.7874 885.1631 1208.9407 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl Cl S O N N C C C C C H H H H H -0.043597 -0.043415 -0.021137 0.177148 -0.269812 -0.364736 -0.279197 0.116571 0.051787 0.314441 0.117448 -0.246609 0.108512 0.108596 0.090664 0.092410 0.090927 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl Cl S O N N C C C C C H H H H H 17.0436 17.0434 17.0211 15.8229 8.2698 7.3647 7.2792 5.8834 5.9482 5.6856 5.8826 6.2466 0.8915 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