Orca 5.0.2 RELEASE 1 2 3 4 5 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s5p3d1f 5s3p2d1f 5s3p2d1f 3s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl Cl P O O O O C C C C H H H H H H H H 1 1 1 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 249.37316099999998 AuxInfo=1/0/N:11,12,9,10,1,2,3,7,8,5,6,4/E:(1,2)(5,6,7)(10,11)/CRV:9.1,12.4/rA:20nClClClP4OOOO1CCCCHHHHHHHH/rB:;;;s4;s4;;s4;s4s7;s1s2s3s9;s5;s6;s9;s7;s11;s11;s11;s12;s12;s12;/rC:1.8742,.1756,-1.5966;2.7339,.67,1.0944;1.2186,-1.7031,.492;-1.4083,.0592,-.333;-2.4783,1.2321,-.1906;-1.8064,-1.0414,.7454;.2755,2.1361,.0824;-1.3022,-.3809,-1.7425;.1316,.7898,.4112;1.4197,.0078,.105;-2.9383,1.746,1.0652;-2.3141,-2.3374,.4042;-.005,.74,1.4962;.2769,2.2635,-.8752;-3.3949,.965,1.6704;-3.6877,2.4984,.8383;-2.1301,2.2133,1.6259;-1.9473,-3.0343,1.1519;-1.9804,-2.6627,-.5791;-3.4014,-2.3221,.4266; 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 684 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 130 Dim 528 ENuc 1348.4347301027 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 1.989e-04 Time for diagonalization 0.089 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.042 sec Total time needed 0.133 sec 17 17 17 15 8 8 8 8 6 6 6 6 1 1 1 1 1 1 1 1 249.37316099999998 AuxInfo=1/0/N:11,12,9,10,1,2,3,7,8,5,6,4/E:(1,2)(5,6,7)(10,11)/CRV:9.1,12.4/rA:20nClClClP4OOOO1CCCCHHHHHHHH/rB:;;;s4;s4;;s4;s4s7;s1s2s3s9;s5;s6;s9;s7;s11;s11;s11;s12;s12;s12;/rC:1.8742,.1756,-1.5966;2.7339,.67,1.0944;1.2186,-1.7031,.492;-1.4083,.0592,-.333;-2.4783,1.2321,-.1906;-1.8064,-1.0414,.7454;.2755,2.1361,.0824;-1.3022,-.3809,-1.7425;.1316,.7898,.4112;1.4197,.0078,.105;-2.9383,1.746,1.0652;-2.3141,-2.3374,.4042;-.005,.74,1.4962;.2769,2.2635,-.8752;-3.3949,.965,1.6704;-3.6877,2.4984,.8383;-2.1301,2.2133,1.6259;-1.9473,-3.0343,1.1519;-1.9804,-2.6627,-.5791;-3.4014,-2.3221,.4266; 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" 249.37316099999998 AuxInfo=1/0/N:11,12,9,10,1,2,3,7,8,5,6,4/E:(1,2)(5,6,7)(10,11)/CRV:9.1,12.4/rA:20nClClClP4OOOO1CCCCHHHHHHHH/rB:;;;s4;s4;;s4;s4s7;s1s2s3s9;s5;s6;s9;s7;s11;s11;s11;s12;s12;s12;/rC:1.8742,.1756,-1.5966;2.7339,.67,1.0944;1.2186,-1.7031,.492;-1.4083,.0592,-.333;-2.4783,1.2321,-.1906;-1.8064,-1.0414,.7454;.2755,2.1361,.0824;-1.3022,-.3809,-1.7425;.1316,.7898,.4112;1.4197,.0078,.105;-2.9383,1.746,1.0652;-2.3141,-2.3374,.4042;-.005,.74,1.4962;.2769,2.2635,-.8752;-3.3949,.965,1.6704;-3.6877,2.4984,.8383;-2.1301,2.2133,1.6259;-1.9473,-3.0343,1.1519;-1.9804,-2.6627,-.5791;-3.4014,-2.3221,.4266; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl P O C H 2.3800 2.1200 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! ( 0.0s) GEPOL surface points 1165 GEPOL Volume 1639.5915 GEPOL Surface-area 870.7698 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -2180.27255414 1348.43473010 -3528.70728424 -5692.64095687 2163.93367263 -0.03316408 -4355.91314955 2175.64059542 2.00212901 65.000038426753 65.000038426753 130.000076853506 -121.431204669866 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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106.5266 106.7520 107.3630 107.7257 107.8875 108.1992 109.1943 110.4051 110.9670 111.6823 112.2962 112.4622 112.9060 112.9851 113.0778 114.3825 114.4734 114.5881 114.8611 115.6500 116.2776 116.9472 117.2109 117.4267 117.9029 118.0857 118.6968 118.8344 119.8373 120.8324 121.5107 124.6346 125.0258 125.2444 125.8168 126.3166 127.0967 127.3489 130.4066 132.5414 132.9010 133.3286 135.0266 136.6143 137.0937 137.2093 137.5942 137.8074 138.1644 138.8624 139.4309 139.4792 139.8494 141.3376 141.9708 142.4568 143.2853 143.4526 143.7950 144.6000 145.4285 145.7672 146.1185 146.6125 147.0681 147.5380 147.9296 148.1095 148.4032 149.1941 150.5324 151.0635 151.5887 152.3771 152.7972 153.1961 153.6318 154.6581 154.9190 155.2420 155.8151 155.9697 161.1317 162.1952 162.8564 163.3501 163.9920 167.1057 167.3506 168.3529 170.3075 171.3893 175.9715 176.2603 177.4875 177.8157 179.2003 180.6957 181.8210 183.3856 183.9062 184.3614 185.3433 186.2187 187.4766 189.1479 189.2496 190.3967 190.8609 191.5674 192.9514 193.3371 196.9375 199.1778 200.3789 201.6603 203.2898 206.6313 217.3571 221.3939 221.7319 222.1950 222.4409 222.6400 223.5796 224.1518 224.3319 225.3045 225.5371 225.7522 226.7046 227.7418 228.6423 228.9569 233.5076 238.3822 294.5086 295.0822 295.2982 296.5117 296.9246 297.5296 309.8889 310.6473 311.8547 463.4583 598.0509 628.3863 642.2218 642.9651 696.3756 698.6742 699.5291 1195.0707 1199.7901 1201.7666 1203.7980 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl Cl P O O O O C C C C H H H H H H H H -0.048530 -0.050414 -0.040996 0.838511 -0.358213 -0.355113 -0.380562 -0.635819 0.019647 0.088610 -0.112934 -0.101692 0.152319 0.241559 0.120045 0.130583 0.119822 0.126414 0.115489 0.131274 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl Cl P O O O O C C C C H H H H H H H H 17.0485 17.0504 17.0410 14.1615 8.3582 8.3551 8.3806 8.6358 5.9804 5.9114 6.1129 6.1017 0.8477 0.7584 0.8800 0.8694 0.8802 0.8736 0.8845 0.8687 17.0000 17.0000 17.0000 15.0000 8.0000 8.0000 8.0000 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1.90398 2.23074 5.67009