Orca 5.0.4 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 20 21 22 23 24 25 26 27 Cl Cl Cl P O 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 1 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 321.4373609999999 AuxInfo=1/0/N:17,18,14,12,13,16,15,9,11,10,3,2,1,8,6,7,5,4/E:(1,2)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,18.4/rA:28nClClClP4OOOO1C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;s4;s4;s4;s4;;s5s9;s1s9;s9;s11;s12;s2s13s14;s3s10;s6;s7;s12;s13;s14;s16;s17;s17;s17;s18;s18;s18;/rC:.6535,-.2032,-2.4511;5.1179,1.0603,.1922;-2.4496,-2.805,-.2524;-2.0805,.8424,.9747;-1.2783,-.5321,1.2548;-.8839,1.8017,.5825;-2.8357,.6416,-.4062;-2.9206,1.1899,2.1323;.9112,-.569,.2378;-.457,-1.1113,.3191;1.5124,-.159,-.9511;1.643,-.4291,1.4168;2.8059,.3413,-.974;2.932,.0676,1.4202;3.5047,.4445,.2155;-.8622,-2.1679,-.3732;-1.1191,3.1402,.1261;-4.2384,.3516,-.4627;1.1965,-.7287,2.356;3.254,.654,-1.9069;3.4786,.1567,2.3486;-.2077,-2.6937,-1.0534;-1.5495,3.1392,-.875;-.1513,3.634,.0983;-1.7751,3.6838,.8065;-4.494,-.5378,.112;-4.4735,.1748,-1.5093;-4.8235,1.1973,-.1031; 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 1000 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 168 Dim 742 ENuc 1979.1587358979 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 7.741e-06 Time for diagonalization 0.231 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.198 sec Total time needed 0.432 sec 17 17 17 15 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 321.4373609999999 AuxInfo=1/0/N:17,18,14,12,13,16,15,9,11,10,3,2,1,8,6,7,5,4/E:(1,2)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,18.4/rA:28nClClClP4OOOO1C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;s4;s4;s4;s4;;s5s9;s1s9;s9;s11;s12;s2s13s14;s3s10;s6;s7;s12;s13;s14;s16;s17;s17;s17;s18;s18;s18;/rC:.6535,-.2032,-2.4511;5.1179,1.0603,.1922;-2.4496,-2.805,-.2524;-2.0805,.8424,.9747;-1.2783,-.5321,1.2548;-.8839,1.8017,.5825;-2.8357,.6416,-.4062;-2.9206,1.1899,2.1323;.9112,-.569,.2378;-.457,-1.1113,.3191;1.5124,-.159,-.9511;1.643,-.4291,1.4168;2.8059,.3413,-.974;2.932,.0676,1.4202;3.5047,.4445,.2155;-.8622,-2.1679,-.3732;-1.1191,3.1402,.1261;-4.2384,.3516,-.4627;1.1965,-.7287,2.356;3.254,.654,-1.9069;3.4786,.1567,2.3486;-.2077,-2.6937,-1.0534;-1.5495,3.1392,-.875;-.1513,3.634,.0983;-1.7751,3.6838,.8065;-4.494,-.5378,.112;-4.4735,.1748,-1.5093;-4.8235,1.1973,-.1031; 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 "1-OCTANOL" 321.4373609999999 AuxInfo=1/0/N:17,18,14,12,13,16,15,9,11,10,3,2,1,8,6,7,5,4/E:(1,2)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,18.4/rA:28nClClClP4OOOO1C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;s4;s4;s4;s4;;s5s9;s1s9;s9;s11;s12;s2s13s14;s3s10;s6;s7;s12;s13;s14;s16;s17;s17;s17;s18;s18;s18;/rC:.6535,-.2032,-2.4511;5.1179,1.0603,.1922;-2.4496,-2.805,-.2524;-2.0805,.8424,.9747;-1.2783,-.5321,1.2548;-.8839,1.8017,.5825;-2.8357,.6416,-.4062;-2.9206,1.1899,2.1323;.9112,-.569,.2378;-.457,-1.1113,.3191;1.5124,-.159,-.9511;1.643,-.4291,1.4168;2.8059,.3413,-.974;2.932,.0676,1.4202;3.5047,.4445,.2155;-.8622,-2.1679,-.3732;-1.1191,3.1402,.1261;-4.2384,.3516,-.4627;1.1965,-.7287,2.356;3.254,.654,-1.9069;3.4786,.1567,2.3486;-.2077,-2.6937,-1.0534;-1.5495,3.1392,-.875;-.1513,3.634,.0983;-1.7751,3.6838,.8065;-4.494,-.5378,.112;-4.4735,.1748,-1.5093;-4.8235,1.1973,-.1031; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl P O C H 2.3800 2.1200 1.6280 1.8500 1.2000 Solvent: 1-OCTANOL Soln 1.4295 Soln25 1.4279 Sola 0.3700 Solb 0.4800 Solg 39.0100 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1663 GEPOL Volume 2233.1375 GEPOL Surface-area 1192.5490 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -2410.15394818 1979.15873590 -4389.31268407 -7258.28795847 2868.97527439 -0.02501373 -4814.64367985 2404.48973168 2.00235568 84.000108921993 84.000108921993 168.000217843986 -144.458792689193 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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84.3565 84.4451 84.6515 84.8635 85.0808 85.1722 85.3201 85.8851 86.0962 86.3984 86.5393 86.8315 87.5260 87.5482 87.8537 87.9964 88.1850 88.5228 88.8721 89.0486 89.1448 89.2893 89.5095 89.9029 90.0410 90.1594 90.2814 90.9449 91.2968 91.8039 92.1328 92.4400 92.6949 92.7796 93.1493 93.1661 93.3070 93.3850 93.6410 93.9226 94.2510 94.6544 94.8939 95.1010 95.4528 96.1067 96.2767 96.6065 96.6381 96.7469 96.8573 97.3046 97.6961 97.9326 98.1012 98.2042 98.5700 98.7022 99.0594 99.7440 100.0302 100.3693 100.5547 100.7691 101.0453 101.2030 101.3620 101.7551 101.9392 102.3562 102.7924 102.9091 103.4654 103.7205 104.3859 104.4765 104.6822 105.1174 105.9013 106.0871 106.2690 106.3501 106.6446 106.7496 106.8991 107.1480 107.4608 107.8394 108.0999 108.6193 108.9176 109.4083 109.7058 109.8845 110.7688 111.0108 111.8719 112.0106 112.2912 112.4056 112.6013 112.8316 112.9840 113.1364 113.7206 114.1307 114.3385 114.4931 114.8795 115.4179 116.2231 116.3347 116.7214 116.9964 117.2915 117.3946 117.5841 117.6148 117.9059 118.2978 118.5425 118.9034 118.9989 119.4039 120.3538 120.6186 121.3407 121.7399 122.3751 123.3431 123.6775 124.2234 124.9198 124.9556 125.6397 125.8609 126.2042 126.3732 126.6343 126.9323 127.3697 128.0702 129.3344 130.0312 131.6620 132.3001 132.4968 132.7354 132.9896 133.3936 133.9519 134.3331 135.2966 135.3958 136.2501 136.6609 136.8774 136.9255 137.1369 137.6249 138.3184 139.0291 139.2888 139.6032 139.9951 140.8387 141.2141 141.4549 141.9553 142.4692 142.7051 143.1053 143.1489 143.5147 143.7367 144.1397 144.5937 145.1911 145.6582 146.1108 146.1626 146.2804 146.6213 146.9603 147.3519 147.5041 148.2019 148.2619 148.5959 149.0994 149.5197 150.1499 151.0629 151.8665 152.0766 152.9004 153.1345 153.4423 153.7649 153.9916 154.9744 155.1603 155.4241 155.6657 155.9999 156.9068 158.5665 159.4019 160.9812 161.6261 163.6028 163.7331 165.2944 165.3833 167.8831 168.6863 169.4064 169.6269 171.7012 172.6569 175.1737 175.9363 176.4779 177.6737 179.8138 180.5897 181.8103 182.3885 184.1422 186.1093 186.3162 186.8707 189.6211 190.6943 190.9266 191.3578 192.8873 193.7654 196.3348 197.5644 200.2090 200.4550 201.6991 204.0956 221.4364 222.3942 222.4122 222.7851 223.0779 223.3136 223.4404 223.7363 224.0422 226.5065 227.0061 227.7164 228.7438 229.0905 230.3494 230.6796 232.4934 238.9511 294.7585 295.3807 295.4770 297.2947 297.5870 298.7296 311.2210 312.3134 313.2947 469.3980 610.6202 618.3593 622.5633 630.5675 632.6357 633.9668 634.9831 642.3489 642.9211 651.3418 705.7402 712.7230 715.7756 1194.5871 1202.1959 1202.4999 1206.2040 0.0000000 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 Cl Cl Cl P O O O O C C C C C C C C C C H H H H H H H H H H -0.066464 -0.076647 -0.079027 0.912153 -0.345961 -0.317346 -0.338533 -0.606467 0.101688 0.139275 -0.041527 -0.126250 -0.119875 -0.154546 0.089443 -0.052143 -0.121512 -0.118177 0.148091 0.125192 0.146816 0.151168 0.122342 0.124548 0.126170 0.116258 0.132522 0.128807 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 Cl Cl Cl P O O O O C C C C C C C C C C H H H H H H H H H H 17.0665 17.0766 17.0790 14.0878 8.3460 8.3173 8.3385 8.6065 5.8983 5.8607 6.0415 6.1263 6.1199 6.1545 5.9106 6.0521 6.1215 6.1182 0.8519 0.8748 0.8532 0.8488 0.8777 0.8755 0.8738 0.8837 0.8675 0.8712 17.0000 17.0000 17.0000 15.0000 8.0000 8.0000 8.0000 8.0000 6.0000 6.0000 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 1.0000 1.0000 -0.0665 -0.0766 -0.0790 0.9122 -0.3460 -0.3173 -0.3385 -0.6065 0.1017 0.1393 -0.0415 -0.1263 -0.1199 -0.1545 0.0894 -0.0521 -0.1215 -0.1182 0.1481 0.1252 0.1468 0.1512 0.1223 0.1245 0.1262 0.1163 0.1325 0.1288 1.2490 1.2271 1.2405 5.6105 2.1083 2.1033 2.0541 2.0160 3.5740 3.7789 3.9625 3.9241 4.0274 4.0041 3.8835 4.0472 3.8414 3.8317 1.0057 1.0202 1.0037 1.0102 0.9923 0.9890 0.9918 0.9925 0.9881 0.9967 1.2490 1.2271 1.2405 5.6105 2.1083 2.1033 2.0541 2.0160 3.5740 3.7789 3.9625 3.9241 4.0274 4.0041 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