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:2.7696,1.0635,.4814;1.3764,-1.4025,1.0128;1.6712,-.4526,-1.6906;-1.4506,-.1154,-.174;-2.5664,1.0221,-.2474;-1.6702,-.8542,1.2184;.1139,1.9038,-.7676;-1.4833,-.9596,-1.3886;.1094,.8384,.134;1.4079,.0333,-.0164;-2.851,1.9228,.8301;-2.0784,-2.2205,1.3442;.0684,1.1738,1.1779;.3612,2.711,-.3016;-2.0376,2.6341,.9768;-3.0387,1.3903,1.7617;-3.7477,2.4705,.5526;-3.1646,-2.2816,1.3913;-1.6567,-2.596,2.2732;-1.7186,-2.8325,.5188; 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 1349.2122657319 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 2.100e-04 Time for diagonalization 0.098 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.041 sec Total time needed 0.141 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:2.7696,1.0635,.4814;1.3764,-1.4025,1.0128;1.6712,-.4526,-1.6906;-1.4506,-.1154,-.174;-2.5664,1.0221,-.2474;-1.6702,-.8542,1.2184;.1139,1.9038,-.7676;-1.4833,-.9596,-1.3886;.1094,.8384,.134;1.4079,.0333,-.0164;-2.851,1.9228,.8301;-2.0784,-2.2205,1.3442;.0684,1.1738,1.1779;.3612,2.711,-.3016;-2.0376,2.6341,.9768;-3.0387,1.3903,1.7618;-3.7477,2.4705,.5526;-3.1646,-2.2816,1.3913;-1.6567,-2.596,2.2732;-1.7186,-2.8325,.5188; 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:2.7696,1.0635,.4814;1.3764,-1.4025,1.0128;1.6712,-.4526,-1.6906;-1.4506,-.1154,-.174;-2.5664,1.0221,-.2474;-1.6702,-.8542,1.2184;.1139,1.9038,-.7676;-1.4833,-.9596,-1.3886;.1094,.8384,.134;1.4079,.0333,-.0164;-2.851,1.9228,.8301;-2.0784,-2.2205,1.3442;.0684,1.1738,1.1779;.3612,2.711,-.3016;-2.0376,2.6341,.9768;-3.0387,1.3903,1.7617;-3.7477,2.4705,.5526;-3.1646,-2.2816,1.3913;-1.6567,-2.596,2.2732;-1.7186,-2.8325,.5188; 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 1187 GEPOL Volume 1639.8521 GEPOL Surface-area 871.1836 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -2180.27223451 1349.21226573 -3529.48450024 -5694.64412100 2165.15962075 -0.04420116 -4355.91469150 2175.64245699 2.00212800 64.999981554215 64.999981554215 129.999963108430 -121.431809887940 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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106.5515 106.7168 106.8798 107.5223 108.0369 108.4885 109.9500 110.4034 110.8971 111.9976 112.2159 112.4115 112.8611 112.9332 113.3407 113.5651 114.2887 114.6176 114.8707 115.1301 116.1369 116.9676 117.1735 117.4769 117.8762 118.4299 118.7851 119.1178 119.8527 122.0014 122.8991 124.6968 124.9802 125.6844 125.7982 126.2450 127.0083 127.3822 131.0869 132.5378 132.6938 132.9007 135.8940 136.8636 136.9319 137.2150 137.6169 137.8316 138.3153 139.0363 139.1779 139.4486 139.6951 140.1270 141.9279 142.3152 143.4125 143.4563 143.7493 144.5058 145.4343 145.7656 145.9848 146.5113 147.0600 147.5863 147.9555 148.3760 148.4281 149.0906 150.6659 151.4605 152.2508 152.4188 152.9220 153.2480 153.7167 154.6088 155.2902 155.5541 155.9884 157.0262 161.4852 162.2990 162.5142 163.5536 164.0835 164.3601 167.2538 168.2680 170.0233 171.2984 175.9728 176.3862 177.1371 178.2493 179.5042 180.9003 181.9845 183.1300 183.8862 184.5276 185.3444 186.5479 187.6062 189.2909 189.5431 190.2903 190.9156 191.4939 192.7185 193.7931 197.1543 198.9765 200.2154 201.3257 202.4278 205.5398 216.8533 221.4209 221.7173 222.1441 222.4748 222.6756 223.7223 224.1616 224.3306 225.3606 225.6195 225.7732 226.7163 227.8301 228.7660 228.9529 233.3548 238.3473 294.5492 295.0690 295.4870 296.5862 296.8186 297.4655 309.9774 310.6109 312.0228 463.6495 597.7282 628.9110 642.1437 642.8183 696.0747 698.9726 699.9041 1194.7530 1200.1975 1202.0138 1204.5525 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 -0.059346 -0.044401 -0.044061 0.848746 -0.360020 -0.356055 -0.399952 -0.637906 0.001714 0.096391 -0.109885 -0.106470 0.162051 0.268167 0.114929 0.120191 0.130829 0.132233 0.127302 0.115543 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 17.0593 17.0444 17.0441 14.1513 8.3600 8.3561 8.4000 8.6379 5.9983 5.9036 6.1099 6.1065 0.8379 0.7318 0.8851 0.8798 0.8692 0.8678 0.8727 0.8845 17.0000 17.0000 17.0000 15.0000 8.0000 8.0000 8.0000 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3.42768 8.71248