Orca 5.0.2 RELEASE 1 2 3 4 5 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 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 28 29 30 31 32 33 S O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 1 2 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 182.17809999999997 AuxInfo=1/0/N:9,10,13,6,7,12,4,5,11,8,3,2,1/E:(1,2)(4,5)(7,8)/CRV:10.3,12.1/rA:34nSO1NCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s2s3;s6;s7;s1;s11;s12;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s13;/rC:-.9766,-1.4449,.0816;-.914,1.1713,-.225;.982,.2883,.626;1.7713,-.836,1.1049;1.609,1.6067,.6585;2.9041,-1.2507,.1742;2.1124,2.1069,-.6909;-.2716,.2045,.1472;2.447,-1.7099,-1.1997;2.7291,3.4916,-.5675;-2.643,-1.0674,-.5218;-3.6019,-.5882,.5551;-4.9809,-.3011,-.0206;1.1196,-1.6887,1.2982;2.1854,-.5574,2.077;2.4444,1.5423,1.3582;.9073,2.3286,1.0828;3.6196,-.4297,.0765;3.4456,-2.0591,.6728;2.8516,1.409,-1.0913;1.29,2.136,-1.4079;3.3017,-1.9913,-1.8166;1.7895,-2.5778,-1.1329;1.9058,-.927,-1.7337;2.0061,4.2193,-.1937;3.5813,3.4934,.1153;3.0844,3.8511,-1.5338;-2.9915,-2.0096,-.951;-2.567,-.3552,-1.3437;-3.676,-1.3485,1.3361;-3.2077,.3113,1.031;-4.941,.4841,-.7778;-5.4132,-1.1883,-.4876;-5.6699,.0288,.7579; 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 870 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 708 ENuc 976.6138569438 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 8.961e-05 Time for diagonalization 0.178 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.093 sec Total time needed 0.274 sec 16 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 182.17809999999997 AuxInfo=1/0/N:9,10,13,6,7,12,4,5,11,8,3,2,1/E:(1,2)(4,5)(7,8)/CRV:10.3,12.1/rA:34nSO1NCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s2s3;s6;s7;s1;s11;s12;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s13;/rC:-.9766,-1.4449,.0816;-.914,1.1713,-.225;.982,.2883,.626;1.7713,-.836,1.1049;1.609,1.6067,.6585;2.9041,-1.2507,.1742;2.1124,2.1069,-.6909;-.2716,.2045,.1472;2.447,-1.7099,-1.1997;2.7291,3.4916,-.5675;-2.643,-1.0674,-.5218;-3.6019,-.5882,.5551;-4.9809,-.3011,-.0206;1.1196,-1.6887,1.2982;2.1854,-.5574,2.077;2.4444,1.5423,1.3582;.9073,2.3286,1.0828;3.6196,-.4297,.0765;3.4456,-2.0591,.6728;2.8516,1.409,-1.0913;1.29,2.136,-1.4079;3.3017,-1.9913,-1.8166;1.7895,-2.5778,-1.1329;1.9058,-.927,-1.7337;2.0061,4.2193,-.1937;3.5813,3.4934,.1153;3.0844,3.8511,-1.5338;-2.9915,-2.0096,-.951;-2.567,-.3552,-1.3437;-3.676,-1.3485,1.3361;-3.2077,.3113,1.031;-4.941,.4841,-.7778;-5.4132,-1.1883,-.4876;-5.6699,.0288,.7579; 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" 182.17809999999997 AuxInfo=1/0/N:9,10,13,6,7,12,4,5,11,8,3,2,1/E:(1,2)(4,5)(7,8)/CRV:10.3,12.1/rA:34nSO1NCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s2s3;s6;s7;s1;s11;s12;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s13;/rC:-.9766,-1.4449,.0816;-.914,1.1713,-.225;.982,.2883,.626;1.7713,-.836,1.1049;1.609,1.6067,.6585;2.9041,-1.2507,.1742;2.1124,2.1069,-.6909;-.2716,.2045,.1472;2.447,-1.7099,-1.1997;2.7291,3.4916,-.5675;-2.643,-1.0674,-.5218;-3.6019,-.5882,.5551;-4.9809,-.3011,-.0206;1.1196,-1.6887,1.2982;2.1854,-.5574,2.077;2.4444,1.5423,1.3582;.9073,2.3286,1.0828;3.6196,-.4297,.0765;3.4456,-2.0591,.6728;2.8516,1.409,-1.0913;1.29,2.136,-1.4079;3.3017,-1.9913,-1.8166;1.7895,-2.5778,-1.1329;1.9058,-.927,-1.7337;2.0061,4.2193,-.1937;3.5813,3.4934,.1153;3.0844,3.8511,-1.5338;-2.9915,-2.0096,-.951;-2.567,-.3552,-1.3437;-3.676,-1.3485,1.3361;-3.2077,.3113,1.031;-4.941,.4841,-.7778;-5.4132,-1.1883,-.4876;-5.6699,.0288,.7579; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S O N C H 2.4900 1.6280 1.8900 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 2003 GEPOL Volume 1642.0694 GEPOL Surface-area 949.1935 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -921.99420712 976.61385694 -1898.60806406 -3199.26354750 1300.65548344 -0.01572454 -1840.73835977 918.74415266 2.00353750 55.999993460831 55.999993460831 111.999986921663 -71.975967022583 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 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81.3372 81.4536 81.6601 82.0164 82.2404 82.8546 83.1379 83.3733 83.5665 83.8626 84.0376 84.2573 84.4948 85.0407 85.4035 85.5775 85.6681 85.7549 85.8128 86.1154 86.3295 86.5713 86.6876 86.9081 87.0852 87.2247 87.3928 87.5425 87.6834 87.9403 88.0864 88.1958 88.2781 88.5760 88.7071 88.9454 89.0364 89.3119 89.4555 89.5349 89.8607 90.0565 90.2439 90.4512 90.5438 90.6806 90.8700 91.1418 91.4570 91.5717 91.6986 92.0209 92.2164 92.6804 92.8050 93.3284 93.5541 93.7139 93.8012 94.3774 94.6771 95.1590 95.4211 95.8729 96.0036 96.3327 96.4841 96.8833 97.0682 97.1994 97.3164 97.4562 98.0449 98.2429 98.6190 98.9170 98.9550 99.1651 99.5457 99.9106 100.0712 100.2840 100.4539 100.7727 100.9110 101.2071 101.5734 101.8449 101.8965 102.1665 102.1800 102.3391 102.6414 102.7877 103.0321 103.6116 103.9031 103.9514 104.2895 104.7652 105.0258 105.1103 105.4534 105.7453 105.9634 106.2901 106.3275 106.8872 106.9912 107.2288 107.5205 107.6642 107.9290 108.2113 108.6156 108.7704 108.8705 109.1661 109.3692 109.5201 109.7196 109.9274 110.0355 110.2289 110.3894 110.5287 110.6137 111.2420 111.5108 111.6450 111.9917 112.3377 112.5080 112.5320 112.8122 112.9583 113.1389 113.4809 113.6719 113.9272 114.0381 114.2268 114.2856 114.5462 114.7162 115.0009 115.0269 115.3573 115.6352 115.7674 115.9959 116.1592 116.1694 116.3725 116.3991 116.5947 116.8563 116.9912 117.5763 117.9546 118.0633 118.5556 118.7925 119.1600 119.2942 119.6393 119.7788 119.9844 120.1422 120.6357 120.6742 120.7674 120.9225 121.2901 121.7372 121.8378 121.9005 122.3931 122.7205 122.9631 123.0781 123.4697 123.6375 124.5025 124.9760 125.2753 126.1377 126.3233 126.6776 126.9563 127.0713 127.6334 128.2060 128.2388 128.4668 128.8446 128.8614 129.9684 130.1165 130.1561 130.5055 130.8136 131.2948 131.4508 131.8138 132.5730 132.7952 133.2527 133.5201 134.0792 134.3477 134.4598 134.6106 135.0686 135.2150 135.2525 136.0019 136.1249 136.3960 137.0331 137.2697 137.5695 137.6683 137.8082 137.9296 138.3444 139.0177 139.3261 139.9671 140.3284 140.9266 142.2808 142.5213 142.8790 143.8254 144.0570 144.4185 144.7426 144.9349 145.2313 145.3927 146.2159 146.3128 146.4876 147.2196 147.4455 147.7002 147.7379 148.3777 148.7348 148.7873 148.9213 149.0694 149.3484 149.5068 149.9257 150.1598 150.5529 150.8945 151.6795 151.8278 151.9500 152.5227 152.6358 152.7554 152.8415 152.8875 153.1972 153.2929 153.5705 154.0139 154.2832 154.3622 154.5412 154.7392 155.1692 155.3298 155.7284 155.8319 156.2838 156.5259 156.8673 157.7623 158.1578 158.2444 158.5572 158.6901 158.8452 159.1874 159.5601 159.7064 159.8919 160.7806 161.1202 162.8068 164.2124 166.0486 169.5914 170.1996 176.8317 177.7043 180.4195 183.5229 187.8605 188.7052 189.6323 190.8402 193.0344 195.1975 198.1660 201.3913 247.4924 258.6133 263.2952 544.2819 633.5356 636.9466 639.4156 639.9803 640.3192 641.3365 642.5081 645.8950 646.1176 647.2768 903.4442 1199.2580 -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 28 29 30 31 32 33 S O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.134511 -0.522225 -0.119329 -0.085620 -0.061467 -0.087223 -0.088287 0.299299 -0.286552 -0.276088 -0.078591 -0.108019 -0.271890 0.105363 0.103378 0.102977 0.098165 0.072108 0.076666 0.062780 0.072834 0.098952 0.085006 0.078912 0.083880 0.080535 0.091943 0.120880 0.096418 0.061994 0.071070 0.084485 0.080570 0.091587 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 S O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 16.1345 8.5222 7.1193 6.0856 6.0615 6.0872 6.0883 5.7007 6.2866 6.2761 6.0786 6.1080 6.2719 0.8946 0.8966 0.8970 0.9018 0.9279 0.9233 0.9372 0.9272 0.9010 0.9150 0.9211 0.9161 0.9195 0.9081 0.8791 0.9036 0.9380 0.9289 0.9155 0.9194 0.9084 16.0000 8.0000 7.0000 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.1345 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