Orca 5.0.2 RELEASE 1 2 3 4 5 6 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 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 Cl Cl Cl Cl S O O N C C C C C C C C C C H H H H H H H H H 1 1 1 1 2 3 3 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 339.9894999999999 AuxInfo=1/0/N:15,16,11,12,9,10,13,14,18,17,3,4,1,2,8,6,7,5/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)(16,17)/CRV:1.3,2.3,7.3,8.3,16.1,17.1/rA:27nClClClClSO1O1NCCCCC3C3C3C3CCHHHHHHHHH/rB:;;;;;;s5;;s9;s9;s10;s6s8s9;s7s8s10;s11;s12s15;s1s2s5;s3s4s17;s9;s10;s11;s11;s12;s12;s15;s16;s18;/rC:-2.8663,-1.4584,-1.0607;-1.1752,-1.574,1.3009;-2.5836,1.7467,-1.0279;-3.5415,.5465,1.4177;-.229,-.505,-1.2939;1.8494,-2.3539,-.1564;.8599,2.0791,-.1318;1.0756,-.1967,-.2705;3.0949,-.5405,.892;2.7151,.9453,.973;4.4408,-.7968,.1894;3.7983,1.8976,.4502;1.9765,-1.1949,.1192;1.4629,1.0783,.142;4.6124,.1092,-.9922;4.3183,1.4006,-.8649;-1.6217,-.627,-.1179;-2.1419,.7409,.3516;3.116,-1.0003,1.8823;2.4454,1.2216,1.9959;4.5208,-1.8479,-.0872;5.2367,-.6129,.9177;4.6036,1.9372,1.1905;3.3999,2.9091,.3769;4.983,-.2975,-1.9254;4.4369,2.093,-1.6894;-1.3666,1.2572,.9145; 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 991 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 176 Dim 739 ENuc 2181.2246778087 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 1.630e-05 Time for diagonalization 0.208 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.106 sec Total time needed 0.317 sec 17 17 17 17 16 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 339.9894999999999 AuxInfo=1/0/N:15,16,11,12,9,10,13,14,18,17,3,4,1,2,8,6,7,5/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)(16,17)/CRV:1.3,2.3,7.3,8.3,16.1,17.1/rA:27nClClClClSO1O1NCCCCC3C3C3C3CCHHHHHHHHH/rB:;;;;;;s5;;s9;s9;s10;s6s8s9;s7s8s10;s11;s12s15;s1s2s5;s3s4s17;s9;s10;s11;s11;s12;s12;s15;s16;s18;/rC:-2.8663,-1.4584,-1.0607;-1.1752,-1.574,1.3009;-2.5836,1.7467,-1.0279;-3.5415,.5465,1.4177;-.229,-.505,-1.2939;1.8494,-2.3539,-.1564;.8599,2.0792,-.1318;1.0756,-.1967,-.2705;3.0949,-.5405,.892;2.7151,.9453,.973;4.4408,-.7968,.1894;3.7983,1.8976,.4502;1.9765,-1.1949,.1192;1.4629,1.0783,.142;4.6124,.1092,-.9922;4.3183,1.4006,-.8649;-1.6217,-.627,-.1179;-2.1419,.7409,.3516;3.116,-1.0003,1.8823;2.4454,1.2216,1.9959;4.5208,-1.8479,-.0872;5.2367,-.6129,.9177;4.6036,1.9372,1.1905;3.3999,2.9091,.3769;4.983,-.2975,-1.9254;4.4369,2.093,-1.6894;-1.3666,1.2572,.9145; 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" 339.9894999999999 AuxInfo=1/0/N:15,16,11,12,9,10,13,14,18,17,3,4,1,2,8,6,7,5/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)(16,17)/CRV:1.3,2.3,7.3,8.3,16.1,17.1/rA:27nClClClClSO1O1NCCCCC3C3C3C3CCHHHHHHHHH/rB:;;;;;;s5;;s9;s9;s10;s6s8s9;s7s8s10;s11;s12s15;s1s2s5;s3s4s17;s9;s10;s11;s11;s12;s12;s15;s16;s18;/rC:-2.8663,-1.4584,-1.0607;-1.1752,-1.574,1.3009;-2.5836,1.7467,-1.0279;-3.5415,.5465,1.4177;-.229,-.505,-1.2939;1.8494,-2.3539,-.1564;.8599,2.0791,-.1318;1.0756,-.1967,-.2705;3.0949,-.5405,.892;2.7151,.9453,.973;4.4408,-.7968,.1894;3.7983,1.8976,.4502;1.9765,-1.1949,.1192;1.4629,1.0783,.142;4.6124,.1092,-.9922;4.3183,1.4006,-.8649;-1.6217,-.627,-.1179;-2.1419,.7409,.3516;3.116,-1.0003,1.8823;2.4454,1.2216,1.9959;4.5208,-1.8479,-.0872;5.2367,-.6129,.9177;4.6036,1.9372,1.1905;3.3999,2.9091,.3769;4.983,-.2975,-1.9254;4.4369,2.093,-1.6894;-1.3666,1.2572,.9145; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl S O N C H 2.3800 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 1449 GEPOL Volume 2353.2373 GEPOL Surface-area 1133.6589 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -2830.80485061 2181.22467781 -5012.02952842 -8241.53510771 3229.50557929 -0.02533843 -5655.87387678 2825.06902617 2.00203033 87.999874620362 87.999874620362 175.999749240724 -159.719987111090 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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21.9555 22.3687 22.4341 22.8906 23.1130 23.6082 23.7076 23.8477 24.0994 24.1917 24.2653 24.5740 24.7323 25.1155 25.2466 25.6241 25.7550 26.1992 26.2886 26.4472 26.9176 27.2229 27.6765 27.8263 28.0154 28.1305 28.6209 28.8910 28.9478 29.2267 29.4306 29.5897 29.7637 29.8244 30.3418 30.3893 30.6065 30.9063 31.0415 31.0699 31.3509 31.6161 31.8870 31.9767 32.1054 32.4084 32.7667 32.8185 33.0352 33.3287 33.4359 33.5643 33.9364 34.0740 34.3049 34.4298 34.6921 34.8978 35.0934 35.7997 35.8474 36.2825 36.5833 36.7810 36.9539 37.2217 37.7956 38.1023 38.2130 38.3669 38.7770 39.0315 39.3000 39.6717 40.0892 40.2313 40.3576 40.4288 40.7649 41.0761 41.3246 41.8146 42.0001 42.2025 42.3667 42.6694 42.8543 43.2879 43.5888 43.7458 44.1149 44.3660 44.7627 44.8958 45.2376 45.5108 45.6602 45.8289 45.9587 46.4079 46.5306 46.7624 46.8263 47.1309 47.7684 47.9911 48.3090 48.4946 48.5234 48.6736 49.0389 49.2641 49.5226 49.5798 49.7962 50.0918 50.3885 50.4602 50.5005 50.5708 50.7528 50.9258 51.1048 51.3261 51.4667 51.7391 51.9908 52.0390 52.1826 52.4317 52.5968 52.6220 52.8344 53.0298 53.5511 53.6679 53.8591 54.1193 54.4788 54.6022 54.6612 54.8251 55.1357 55.2667 55.2981 55.3347 55.8905 56.4506 56.5030 56.5634 56.8488 57.1274 57.2870 57.8219 57.9716 58.2918 58.5569 58.6696 58.8160 58.9585 59.0571 59.1118 59.2092 59.3831 59.6176 59.6569 59.8714 59.9216 60.2459 60.4871 60.7212 60.7827 61.3013 61.5569 61.7998 62.1223 62.3041 62.5529 62.6824 63.0196 63.1668 63.4021 63.6949 63.7893 64.0107 64.1723 64.3927 64.6187 64.7408 65.0215 65.3247 65.4925 65.7049 65.9504 66.0825 66.3524 66.4954 66.6722 66.8226 67.1249 67.3585 67.8026 68.1326 68.7416 69.0240 69.2086 69.5827 69.9513 70.3375 70.3924 70.9385 71.3383 71.7437 71.8732 72.4898 72.6905 73.1566 73.5769 73.7134 73.9004 74.2434 75.4035 75.9450 75.9792 76.3085 76.8516 76.9628 77.1450 77.7507 77.8790 78.0597 78.4919 78.5364 78.9789 79.0774 79.2059 79.6511 80.1981 80.5961 80.9904 81.1837 81.3217 81.3369 81.9124 82.0786 82.3888 82.6077 82.8746 83.4125 83.4739 83.9045 84.0957 84.6123 84.8654 85.2206 85.5207 85.6226 86.0273 86.2534 86.5476 86.6850 86.8818 87.4108 87.5231 88.2522 88.5139 88.6876 89.0723 89.2203 89.3593 89.7139 90.0891 90.2789 90.3650 90.6335 90.7755 90.9915 91.4385 91.8587 92.0145 92.2702 92.5893 92.7284 92.9193 93.1732 93.4215 93.6632 93.8930 94.0465 94.2786 94.5044 94.6655 94.8919 95.4498 95.9090 95.9529 96.2265 96.4129 96.6331 96.8935 97.1195 97.6034 97.6811 98.0895 98.2648 98.4910 98.6092 98.8121 99.3570 99.5671 99.7986 100.0181 100.3600 100.6607 101.4708 101.7102 102.0086 102.4027 102.7165 103.1207 103.3121 103.4279 103.9399 104.1521 104.2235 104.3863 104.7683 105.0668 105.7643 105.8028 106.2321 106.6666 107.3402 107.5573 108.0364 108.5691 108.7776 108.9167 109.0252 109.2397 109.3984 109.7220 110.0043 110.4286 110.7688 110.9276 111.4725 111.7104 111.9648 112.0710 112.2757 112.6181 112.7868 113.2012 113.2262 113.7585 113.8406 114.2355 114.3831 114.4667 115.0390 116.2759 116.3282 116.7729 116.9946 117.6670 117.6960 118.0520 118.2126 118.9323 119.0878 119.4548 119.8205 120.4686 120.9005 121.1599 121.4467 121.7487 121.9092 122.6401 122.9694 123.4068 123.4292 123.6430 124.1980 124.7918 126.0556 126.7044 126.8068 127.3752 127.6782 128.0748 129.4799 129.7812 129.8939 130.0505 130.7313 131.1253 131.9081 132.2837 132.7102 133.3601 133.6240 134.2628 134.7104 135.0262 135.7007 135.7720 135.9482 136.2076 136.9082 137.3845 137.7421 138.2488 138.3150 138.8214 139.1779 139.7174 140.3836 140.4002 140.6098 141.3130 141.8112 142.6810 143.2833 143.5886 144.3692 144.5907 145.1686 145.3637 145.8473 146.4294 146.5578 147.6873 147.8981 148.7723 149.2779 149.7150 150.7043 151.0302 151.5615 152.0962 152.5303 152.9363 153.9031 154.9275 155.1798 156.1717 157.0629 157.4775 157.9172 158.1968 160.1991 160.3045 161.2893 162.3196 162.8070 165.8021 171.1472 171.9353 172.2608 175.8399 176.3744 177.5643 179.2005 180.7922 180.9533 185.8361 187.3909 187.5343 188.7226 188.8089 189.4115 190.3092 190.7688 194.5999 195.1998 196.1310 197.0458 202.9254 220.6801 220.9659 221.7241 221.8220 221.9372 222.5797 222.7157 224.0008 224.1592 224.6270 224.7374 225.1440 225.4946 225.7971 226.4006 226.9942 227.4150 227.8044 228.8100 229.0188 248.3770 255.3927 261.3808 294.7922 295.0966 295.1789 296.0359 296.2720 296.4175 297.3843 297.7348 309.4583 310.3483 311.4304 313.5891 543.7586 602.9332 614.7469 621.5393 630.4354 635.1201 635.8228 638.3469 641.3732 645.6388 647.1386 692.8478 694.0093 703.7117 704.8817 893.4083 1199.3812 1200.3164 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 Cl Cl Cl Cl S O O N C C C C C C C C C C H H H H H H H H H -0.039443 -0.045944 -0.067265 -0.075247 0.075729 -0.381608 -0.396286 -0.101566 0.048025 0.095356 -0.082501 -0.120906 0.203968 0.191853 -0.231374 -0.196116 0.104793 -0.052743 0.099303 0.102723 0.098263 0.102459 0.102218 0.096096 0.143550 0.144797 0.181868 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 Cl Cl Cl Cl S O O N C C C C C C C C C C H H H H H H H H H 17.0394 17.0459 17.0673 17.0752 15.9243 8.3816 8.3963 7.1016 5.9520 5.9046 6.0825 6.1209 5.7960 5.8081 6.2314 6.1961 5.8952 6.0527 0.9007 0.8973 0.9017 0.8975 0.8978 0.9039 0.8565 0.8552 0.8181 17.0000 17.0000 17.0000 17.0000 16.0000 8.0000 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 -0.0394 -0.0459 -0.0673 -0.0752 0.0757 -0.3816 -0.3963 -0.1016 0.0480 0.0954 -0.0825 -0.1209 0.2040 0.1919 -0.2314 -0.1961 0.1048 -0.0527 0.0993 0.1027 0.0983 0.1025 0.1022 0.0961 0.1435 0.1448 0.1819 1.2759 1.2708 1.2218 1.2135 2.2912 2.1307 2.1161 3.1279 3.8636 3.8391 3.9385 3.9629 4.2063 4.2220 3.8531 3.8033 4.3442 4.2832 1.0245 1.0229 1.0209 1.0028 1.0034 1.0226 0.9968 0.9964 1.0010 1.2759 1.2708 1.2218 1.2135 2.2912 2.1307 2.1161 3.1279 3.8636 3.8391 3.9385 3.9629 4.2063 4.2220 3.8531 3.8033 4.3442 4.2832 1.0245 1.0229 1.0209 1.0028 1.0034 1.0226 0.9968 0.9964 1.0010 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 1.1146 1.1106 1.1035 1.1032 1.0036 1.0194 2.0708 2.0235 1.0449 1.0627 0.9733 0.9132 0.9424 0.9594 0.9029 0.9529 0.9577 0.9636 1.0001 0.9855 0.9592 0.9868 1.0036 1.8438 0.9877 0.9873 0.9721 0.9730 0 16 1 16 2 17 3 17 4 7 4 16 5 12 6 13 7 12 7 13 8 9 8 10 8 12 8 18 9 11 9 13 9 19 10 14 10 20 10 21 11 15 11 22 11 23 14 15 14 24 15 25 16 17 17 26 -0.015864712 -2830.820715325595 43.18395 -40.92477 2.25918 6.37907 -5.76809 0.61098 2.63137 -1.27986 1.35151 2.70255 6.86934