Orca 5.0.2 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 Cl Cl O O C C C C C C C C H H H H H H H H 1 1 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 198.9903999999999 AuxInfo=1/0/N:11,12,9,10,7,8,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:20nClClOOC3C3C3C3C3C3CCHHHHHHHH/rB:;;;s3;s4;s1s5;s2s6;s5s8;s6s7;s3;s4;s9;s10;s11;s11;s11;s12;s12;s12;/rC:2.595,-1.6896,-.0003;-2.5949,1.6896,.0003;2.4892,1.1779,-.0005;-2.4892,-1.1779,.0003;1.2546,.6461,-.0002;-1.2545,-.6461,.0001;1.1511,-.7436,-.0002;-1.151,.7436,.0001;.0757,1.3844,0;-.0756,-1.3844,-.0001;2.6102,2.5899,-.0003;-2.6102,-2.5899,-.0014;.0977,2.4655,-.0001;-.0977,-2.4655,0;3.6758,2.805,-.0006;2.1622,3.037,.8903;2.1616,3.0372,-.8904;-2.162,-3.036,-.8924;-3.6757,-2.805,-.0015;-2.1617,-3.0382,.8883; 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 680 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 106 Dim 506 ENuc 884.5650706398 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 7.902e-06 Time for diagonalization 0.078 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.038 sec Total time needed 0.117 sec 17 17 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 198.9903999999999 AuxInfo=1/0/N:11,12,9,10,7,8,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:20nClClOOC3C3C3C3C3C3CCHHHHHHHH/rB:;;;s3;s4;s1s5;s2s6;s5s8;s6s7;s3;s4;s9;s10;s11;s11;s11;s12;s12;s12;/rC:2.595,-1.6896,-.0003;-2.5949,1.6896,.0003;2.4892,1.1779,-.0005;-2.4892,-1.1779,.0003;1.2546,.6461,-.0002;-1.2545,-.6461,.0001;1.1511,-.7436,-.0002;-1.151,.7436,.0001;.0757,1.3844,0;-.0756,-1.3844,-.0001;2.6102,2.5899,-.0003;-2.6102,-2.5899,-.0014;.0977,2.4655,-.0001;-.0977,-2.4655,0;3.6758,2.805,-.0006;2.1622,3.037,.8903;2.1616,3.0372,-.8904;-2.162,-3.036,-.8924;-3.6757,-2.805,-.0015;-2.1617,-3.0382,.8883; 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" 198.9903999999999 AuxInfo=1/0/N:11,12,9,10,7,8,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:20nClClOOC3C3C3C3C3C3CCHHHHHHHH/rB:;;;s3;s4;s1s5;s2s6;s5s8;s6s7;s3;s4;s9;s10;s11;s11;s11;s12;s12;s12;/rC:2.595,-1.6896,-.0003;-2.5949,1.6896,.0003;2.4892,1.1779,-.0005;-2.4892,-1.1779,.0003;1.2546,.6461,-.0002;-1.2545,-.6461,.0001;1.1511,-.7436,-.0002;-1.151,.7436,.0001;.0757,1.3844,0;-.0756,-1.3844,-.0001;2.6102,2.5899,-.0003;-2.6102,-2.5899,-.0014;.0977,2.4655,-.0001;-.0977,-2.4655,0;3.6758,2.805,-.0006;2.1622,3.037,.8903;2.1616,3.0372,-.8904;-2.162,-3.036,-.8924;-3.6757,-2.805,-.0015;-2.1617,-3.0382,.8883; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW 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! ( 0.0s) GEPOL surface points 1144 GEPOL Volume 1474.3015 GEPOL Surface-area 830.0546 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -1380.55707423 884.56507064 -2265.12214487 -3655.09095740 1389.96881253 -0.01745287 -2757.85337697 1377.29630274 2.00236752 52.999920215261 52.999920215261 105.999840430523 -85.994256477195 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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-17.5745 -17.3044 -17.0215 -15.9225 -15.6315 -15.3380 -14.9421 -14.6445 -14.3773 -14.0540 -13.9017 -13.2118 -13.0939 -12.0914 -12.0377 -11.9071 -11.7823 -11.2894 -11.1708 -10.7162 -9.2581 -8.0404 1.1709 2.1070 2.7697 3.5536 3.7364 3.8898 4.2930 4.7280 5.3083 5.4712 5.7830 5.8053 5.8589 5.8859 6.1253 6.3574 6.5294 7.6015 7.6918 7.7286 8.1534 8.2584 8.3484 8.5846 8.6945 8.9769 9.2268 9.5735 9.7279 9.7821 9.9543 9.9982 10.7532 10.8326 11.0050 11.2429 11.6419 11.7654 12.0364 12.0849 12.0974 12.2776 12.4772 12.7548 12.9305 13.0329 13.1067 13.2756 13.8032 13.9413 14.0908 14.1801 14.3088 14.4560 14.7537 14.7819 14.9775 15.4230 15.7510 15.8389 16.0879 16.3587 16.6390 17.0444 17.3338 17.4279 18.2336 18.4494 18.5781 18.6835 18.8325 19.3268 19.4705 19.7200 19.8509 20.5279 20.7464 20.9166 21.3055 21.3566 22.0429 22.5886 22.7545 23.0663 23.1660 23.3201 23.5676 23.6368 23.8052 24.1709 24.4545 24.9103 25.2982 25.9245 26.3578 26.8009 26.8634 27.1359 27.5856 27.6768 27.7950 28.0322 28.4392 28.5746 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121.6802 122.9682 123.6609 123.7122 124.0669 125.4878 125.6584 125.9866 126.2391 126.2586 126.9788 127.1378 128.7752 129.1195 129.5614 130.7899 131.3148 132.4644 132.9894 133.0583 134.6803 136.6756 136.9498 137.3380 138.0442 138.2478 138.8075 138.9798 139.3935 140.9957 141.1935 141.2026 141.5345 142.5364 143.4882 144.5048 145.2787 145.3092 146.4300 146.4441 146.8660 148.3695 149.6701 150.2454 150.6542 150.8083 152.8937 152.9913 153.6290 153.8574 155.1987 155.2201 155.2588 155.4115 156.3771 157.5520 161.3214 162.2377 163.4933 164.3949 168.0117 168.0495 170.2870 172.7360 177.1513 179.5553 183.4143 185.3189 185.6412 186.0765 188.7276 189.3314 191.5694 191.6701 201.5009 201.6234 205.5306 206.7558 221.5408 221.6819 223.1667 223.5376 223.6182 223.6821 227.1241 228.8357 229.1743 230.1998 294.7624 295.0129 297.1427 298.7332 312.5395 313.6693 610.7699 624.1113 629.9488 633.0963 633.3659 644.1370 645.4051 649.5330 711.0376 717.5851 1208.3520 1210.3538 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl O O C C C C C C C C H H H H H H H H -0.087354 -0.087353 -0.331224 -0.331219 0.241145 0.241172 -0.041530 -0.041563 -0.137920 -0.137918 -0.123579 -0.123587 0.123629 0.123640 0.125364 0.115743 0.115724 0.115748 0.125367 0.115715 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl O O C C C C C C C C H H H H H H H H 17.0874 17.0874 8.3312 8.3312 5.7589 5.7588 6.0415 6.0416 6.1379 6.1379 6.1236 6.1236 0.8764 0.8764 0.8746 0.8843 0.8843 0.8843 0.8746 0.8843 17.0000 17.0000 8.0000 8.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.0874 -0.0874 -0.3312 -0.3312 0.2411 0.2412 -0.0415 -0.0416 -0.1379 -0.1379 -0.1236 -0.1236 0.1236 0.1236 0.1254 0.1157 0.1157 0.1157 0.1254 0.1157 1.2277 1.2277 2.0601 2.0601 3.9480 3.9480 3.9291 3.9290 3.8948 3.8948 3.8644 3.8644 1.0300 1.0299 0.9931 0.9863 0.9863 0.9863 0.9931 0.9862 1.2277 1.2277 2.0601 2.0601 3.9480 3.9480 3.9291 3.9290 3.8948 3.8948 3.8644 3.8644 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