Orca 4.2.1 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 S O N C 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 1 2 3 4 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 5 194.18879999999996 AuxInfo=1/0/N:11,10,8,6,4,5,7,13,9,14,12,3,2,1/CRV:8.3,10.3,11.3,13.1/rA:33nSO1NCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s5;s6;s3s7;s8;s10;s2s3;s12;s1s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s14;/rC:-3.2018,-.5236,-.0074;-.3864,1.8882,-.6822;-1.6716,-.0056,-.5214;1.4711,-.6741,1.1614;.2234,-1.5484,1.2656;2.6687,-1.3596,.5125;-.34,-2.054,-.0592;3.9058,-.4688,.4192;-.7228,-.966,-1.0547;3.776,.6705,-.5867;5.022,1.5411,-.6527;-1.4326,1.3378,-.3607;-2.6133,1.9495,.2338;-3.6042,1.0754,.4621;1.7539,-.3641,2.1724;1.2311,.2492,.6295;-.5532,-.9918,1.7993;.4443,-2.4187,1.8908;2.4122,-1.7073,-.4937;2.9137,-2.2591,1.0869;-1.2087,-2.6886,.1425;.3791,-2.7058,-.5614;4.768,-1.0836,.1409;4.1364,-.0594,1.4094;-1.1383,-1.4187,-1.958;.1479,-.3907,-1.3664;3.5725,.2501,-1.5769;2.9131,1.2967,-.343;5.904,.9562,-.9226;4.917,2.3352,-1.3937;5.2265,2.0167,.3088;-2.662,3.0047,.4566;-4.5764,1.2732,.8898; 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 Number of auxiliary basis functions 897 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 116 Dim 711 ENuc 1033.2094600044 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVNR off 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 LIBINT 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 4.580e-05 Time for diagonalization 0.165 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.118 sec Total time needed 0.285 sec 16 8 7 6 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 1 194.18879999999996 AuxInfo=1/0/N:11,10,8,6,4,5,7,13,9,14,12,3,2,1/CRV:8.3,10.3,11.3,13.1/rA:33nSO1NCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s5;s6;s3s7;s8;s10;s2s3;s12;s1s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s14;/rC:-3.2018,-.5236,-.0074;-.3864,1.8882,-.6822;-1.6716,-.0056,-.5214;1.4711,-.6741,1.1614;.2234,-1.5484,1.2656;2.6687,-1.3596,.5125;-.34,-2.054,-.0592;3.9058,-.4688,.4192;-.7228,-.966,-1.0547;3.776,.6705,-.5867;5.022,1.5411,-.6527;-1.4326,1.3378,-.3607;-2.6133,1.9495,.2338;-3.6042,1.0754,.4621;1.7539,-.3641,2.1724;1.2311,.2492,.6295;-.5532,-.9918,1.7993;.4443,-2.4187,1.8908;2.4122,-1.7073,-.4937;2.9137,-2.2591,1.0869;-1.2087,-2.6886,.1425;.3791,-2.7058,-.5614;4.768,-1.0836,.1409;4.1364,-.0594,1.4094;-1.1383,-1.4187,-1.958;.1479,-.3907,-1.3664;3.5725,.2501,-1.5769;2.9131,1.2967,-.343;5.904,.9562,-.9226;4.917,2.3352,-1.3937;5.2265,2.0167,.3088;-2.662,3.0047,.4566;-4.5764,1.2732,.8898; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX GRIDX6 NOFINALGRIDX grid4 nofinalgrid scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 8 cpcm smd true smdsolvent "1-OCTANOL" 194.18879999999996 AuxInfo=1/0/N:11,10,8,6,4,5,7,13,9,14,12,3,2,1/CRV:8.3,10.3,11.3,13.1/rA:33nSO1NCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s5;s6;s3s7;s8;s10;s2s3;s12;s1s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s14;/rC:-3.2018,-.5236,-.0074;-.3864,1.8882,-.6822;-1.6716,-.0056,-.5214;1.4711,-.6741,1.1614;.2234,-1.5484,1.2656;2.6687,-1.3596,.5125;-.34,-2.054,-.0592;3.9058,-.4688,.4192;-.7228,-.966,-1.0547;3.776,.6705,-.5867;5.022,1.5411,-.6527;-1.4326,1.3378,-.3607;-2.6133,1.9495,.2338;-3.6042,1.0754,.4621;1.7539,-.3641,2.1724;1.2311,.2492,.6295;-.5532,-.9918,1.7993;.4443,-2.4187,1.8908;2.4122,-1.7073,-.4937;2.9137,-2.2591,1.0869;-1.2087,-2.6886,.1425;.3791,-2.7058,-.5614;4.768,-1.0836,.1409;4.1364,-.0594,1.4094;-1.1383,-1.4187,-1.958;.1479,-.3907,-1.3664;3.5725,.2501,-1.5769;2.9131,1.2967,-.343;5.904,.9562,-.9226;4.917,2.3352,-1.3937;5.2265,2.0167,.3088;-2.662,3.0047,.4566;-4.5764,1.2732,.8898; Epsilon 9.8629 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES 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! ( 0.3s) GEPOL surface points 1255 GEPOL Volume 1753.3274 GEPOL Surface-area 912.9791 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.4s -958.86294873 1033.20946000 -1992.07240874 -3361.26477448 1369.19236575 -0.01883117 -1914.36973931 955.50679058 2.00351244 58.000263653457 58.000263653457 116.000527306913 -75.346236280606 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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107.7433 107.9404 108.2990 108.4208 108.5351 108.7853 109.2540 109.3057 109.5607 109.7995 109.9448 110.1512 110.2801 110.6108 110.7725 110.9485 111.5443 111.7769 111.8809 112.2341 112.3068 112.4263 112.9423 113.3572 113.4818 113.5493 113.7117 113.9074 114.0304 114.4926 114.6047 114.7308 114.9230 114.9506 115.1893 115.5638 115.7505 115.9438 116.0631 116.3481 116.5910 116.8218 117.0754 117.3645 117.7535 117.8768 118.0787 118.4364 118.6076 118.9231 119.2039 119.5031 119.5954 119.7531 120.2916 120.4746 121.0381 121.1288 121.2752 121.4678 121.7892 121.9133 122.1563 122.6272 122.6693 122.9474 123.1938 123.3138 123.5559 123.8445 124.0481 124.7675 124.9783 125.1588 125.5831 126.0918 126.8477 127.3929 127.4821 128.1389 128.4409 128.5175 129.1056 129.4684 129.6223 129.8144 130.0504 130.0945 130.2240 130.7964 131.2963 131.5481 131.8250 132.0578 132.4424 132.9260 133.7560 133.8215 134.1021 134.6008 134.6748 134.9500 135.1238 135.9320 136.1294 136.5478 136.6948 137.2932 137.4121 137.8370 137.8573 138.3529 138.7620 139.1011 139.1813 139.4690 139.5830 139.7323 140.8177 141.1049 141.3716 141.4842 141.6717 142.0029 142.2260 142.5579 143.2125 143.6845 143.8878 144.6090 145.1403 145.9239 146.1361 146.2291 146.5305 146.9170 147.0389 147.8789 148.4908 148.9800 149.1305 149.4135 149.6512 150.1979 150.5186 150.9656 151.1845 151.8520 152.2382 152.7463 152.8085 153.2608 153.3177 153.5132 153.7697 153.9114 154.2986 154.6362 154.9519 155.1579 155.4619 155.5645 155.9556 156.1371 156.8280 157.0585 157.6190 157.7377 158.1490 158.2621 158.6364 159.0385 159.4232 159.8155 160.0317 160.5005 160.6151 161.3025 161.4267 162.5225 162.9564 165.2069 167.8390 170.9640 177.3489 178.0036 182.7172 186.6148 187.3031 189.1476 189.4772 189.8974 193.6436 196.2426 198.2797 207.1767 244.8247 260.4306 260.5582 552.6534 617.9484 637.0843 637.5368 638.7017 639.5862 641.0865 642.2512 643.4990 643.6118 644.6306 646.1734 896.4203 1199.8690 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 S O N C 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 0.110300 -0.538534 -0.066686 -0.109577 -0.145043 -0.131652 -0.165977 -0.136156 -0.091592 -0.068348 -0.287107 0.307193 -0.264549 -0.066896 0.078199 0.050642 0.072965 0.082366 0.062353 0.076271 0.090922 0.089783 0.072481 0.057152 0.136253 0.099931 0.054674 0.051258 0.077720 0.090911 0.078489 0.158713 0.173542 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 S O N C 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 15.8897 8.5385 7.0667 6.1096 6.1450 6.1317 6.1660 6.1362 6.0916 6.0683 6.2871 5.6928 6.2645 6.0669 0.9218 0.9494 0.9270 0.9176 0.9376 0.9237 0.9091 0.9102 0.9275 0.9428 0.8637 0.9001 0.9453 0.9487 0.9223 0.9091 0.9215 0.8413 0.8265 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 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 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0.9355 0.9134 1.0009 1.0080 0.9195 1.0096 1.0102 0.9458 1.0136 1.0033 0.9203 1.0110 1.0039 0.9379 1.0024 1.0068 0.9946 0.9928 0.9390 0.9993 0.9975 0.9975 0.9998 0.9959 1.1103 1.7402 0.9691 0.9373 0 2 0 13 1 11 2 8 2 11 3 4 3 5 3 14 3 15 4 6 4 16 4 17 5 7 5 18 5 19 6 8 6 20 6 21 7 9 7 22 7 23 8 24 8 25 9 10 9 26 9 27 10 28 10 29 10 30 11 12 12 13 12 31 13 32 -0.014330182 -958.877278915510 28.85831 -30.41227 -1.55396 -4.59205 3.26321 -1.32884 2.15760 -1.67411 0.48349 2.10105 5.34043