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 33 34 35 36 Cl O N N C C C C C 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 1 2 3 3 4 4 4 4 4 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 5 271.63699999999983 AuxInfo=1/0/N:9,11,16,12,14,15,17,18,19,6,13,10,8,20,7,5,1,4,3,2/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.2/rA:37ClONN2CCCC3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;s3;s5;s2s6;s5;s5;s7;s3;s8;s4s8;s10;s10;s12;s14;s15;s4s16;s1s17s18;s6;s6;s7;s9;s9;s9;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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 1169 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 152 Dim 869 ENuc 1718.4075506946 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 6.827e-06 Time for diagonalization 1.055 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 25.423 sec Total time needed 26.481 sec 17 8 7 7 6 6 6 6 6 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 1 271.63699999999983 AuxInfo=1/0/N:9,11,16,12,14,15,17,18,19,6,13,10,8,20,7,5,1,4,3,2/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.2/rA:37ClONN2CCCC3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;s3;s5;s2s6;s5;s5;s7;s3;s8;s4s8;s10;s10;s12;s14;s15;s4s16;s1s17s18;s6;s6;s7;s9;s9;s9;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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" 271.63699999999983 AuxInfo=1/0/N:9,11,16,12,14,15,17,18,19,6,13,10,8,20,7,5,1,4,3,2/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.2/rA:37ClONN2CCCC3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;s3;s5;s2s6;s5;s5;s7;s3;s8;s4s8;s10;s10;s12;s14;s15;s4s16;s1s17s18;s6;s6;s7;s9;s9;s9;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Epsilon 9.8629 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES Epsilon function type CPCM Cl O N C H 2.3800 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! ( 0.9s) GEPOL surface points 1406 GEPOL Volume 2185.0872 GEPOL Surface-area 1037.8937 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 2.2s) Overall time for CPCM initialization 3.2s -1264.88991633 1718.40755069 -2983.29746703 -5142.67848060 2159.38101357 -0.02215611 -2525.55557255 1260.66565622 2.00335082 76.000204632371 76.000204632371 152.000409264742 -100.557914233003 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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90.5222 90.7332 90.7706 90.8370 91.1154 91.5970 91.6612 91.8017 91.9811 92.4148 92.4869 92.7698 93.0608 93.0838 93.4133 93.5270 93.5780 93.7327 93.9063 94.0393 94.1026 94.3877 94.4754 94.6008 94.9368 95.0871 95.3659 95.5986 95.6504 95.7195 96.0538 96.1626 96.2599 96.4619 96.5567 96.7191 97.0356 97.1371 97.2960 97.6618 97.8755 97.9047 98.2543 98.3244 98.3808 98.5471 98.7653 98.9533 99.2202 99.3228 99.5838 99.7686 99.8046 99.9816 100.1585 100.3177 100.5043 100.8021 100.9441 101.1147 101.4808 101.6160 101.7905 102.0987 102.2818 102.5872 102.8825 103.2342 103.5254 103.7822 103.9026 104.0217 104.2319 104.3904 104.5945 104.6771 105.0997 105.3195 105.4961 105.5873 105.9123 106.2174 106.4418 106.5841 106.8983 106.9772 107.3861 107.4833 107.5757 107.8322 108.0172 108.0545 108.2644 108.4674 108.5670 108.7365 109.0341 109.1484 109.3542 109.4983 109.5626 109.9855 110.2629 110.3945 110.4459 110.8597 110.9421 111.1441 111.4996 111.6620 111.9111 112.0534 112.2262 112.6622 112.9203 113.3926 113.4261 113.5329 113.6478 114.2093 114.3696 114.5489 114.8048 115.0945 115.4367 115.5271 115.7747 115.9139 116.1209 116.2484 116.4823 116.6582 116.9402 117.0570 117.1738 117.2310 117.4126 117.6268 117.8998 118.1250 118.2843 118.6041 118.7076 118.8003 119.0133 119.2809 119.4902 119.6708 119.7726 119.7950 119.9939 120.1557 120.6025 120.6834 120.9220 121.1394 121.3471 121.5219 121.6589 121.9932 122.3411 122.4800 122.9237 123.2232 123.3915 123.5269 123.6472 123.9716 124.4217 124.6459 124.8942 125.1190 125.1859 125.7968 126.0078 126.3937 126.4763 126.7584 127.2976 127.6696 127.7247 127.9844 128.3460 128.9603 129.2534 129.8246 130.0014 130.5660 130.9288 131.0351 131.1389 131.2952 131.5673 131.8384 131.9372 132.2251 132.3810 132.6166 132.7598 133.2468 133.6455 133.6622 134.0557 134.3036 134.5340 134.7511 135.1864 135.5454 135.7111 136.4743 136.6698 136.9377 137.1874 137.5420 138.1557 138.2608 138.7719 139.1077 139.4009 139.5202 139.7321 139.8874 140.2175 140.3194 140.6325 140.8162 140.9748 141.5120 141.8075 142.1425 142.5909 142.6864 143.2737 143.6116 144.0369 144.0656 144.2629 144.6160 145.1035 145.1674 145.5643 145.8026 146.0854 146.3228 146.6833 147.0658 147.2579 147.8770 147.9072 148.2568 148.3554 148.6981 148.8634 149.1149 149.2424 149.8298 150.0774 150.3627 150.4655 150.5599 151.2122 151.4911 151.5878 152.0261 152.2646 152.7257 153.3273 154.0817 154.4326 154.7356 155.4647 155.7112 156.1381 156.7067 157.1692 157.4934 157.5980 158.0030 158.0359 158.3152 158.7523 159.2889 159.8956 160.1107 160.2192 161.3986 161.7388 162.2008 162.7267 163.0650 164.1186 165.3339 166.3373 168.9721 169.7721 171.0091 171.5652 172.4156 172.7049 174.2935 179.5582 183.9094 187.4102 188.9940 194.2002 196.3482 202.4471 213.6200 221.7175 223.0094 223.5716 227.4054 229.6092 294.9470 297.4660 312.5756 617.5944 626.1003 628.6680 630.6053 634.0236 634.3960 635.4459 636.7847 637.7824 638.2351 642.1230 643.2246 648.5636 649.4957 651.2934 655.7471 712.1301 889.6243 895.9801 1215.6703 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 34 35 36 Cl O N N C C C C C 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 -0.106164 -0.355374 -0.058980 -0.341139 0.387926 -0.270158 0.271305 -0.054429 -0.283535 0.025567 -0.214626 -0.209004 -0.073636 -0.274404 -0.202277 -0.137780 -0.138741 -0.152778 -0.008040 0.094944 0.098668 0.110116 0.127266 0.109474 0.114088 0.101738 0.106299 0.114330 0.093356 0.141797 0.118183 0.140028 0.148818 0.153239 0.142974 0.137624 0.143326 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 Cl O N N C C C C C 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 17.1062 8.3554 7.0590 7.3411 5.6121 6.2702 5.7287 6.0544 6.2835 5.9744 6.2146 6.2090 6.0736 6.2744 6.2023 6.1378 6.1387 6.1528 6.0080 5.9051 0.9013 0.8899 0.8727 0.8905 0.8859 0.8983 0.8937 0.8857 0.9066 0.8582 0.8818 0.8600 0.8512 0.8468 0.8570 0.8624 0.8567 17.0000 8.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 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 -0.1062 -0.3554 -0.0590 -0.3411 0.3879 -0.2702 0.2713 -0.0544 -0.2835 0.0256 -0.2146 -0.2090 -0.0736 -0.2744 -0.2023 -0.1378 -0.1387 -0.1528 -0.0080 0.0949 0.0987 0.1101 0.1273 0.1095 0.1141 0.1017 0.1063 0.1143 0.0934 0.1418 0.1182 0.1400 0.1488 0.1532 0.1430 0.1376 0.1433 1.2001 1.9317 2.8405 3.0816 3.8005 3.9492 3.8439 3.5834 3.8716 3.5472 3.9789 3.9678 4.1258 4.0317 3.9762 3.8931 3.9711 3.9858 4.0037 3.8285 1.0161 1.0154 0.9861 1.0025 1.0033 0.9988 0.9963 1.0020 0.9917 1.0420 1.0226 1.0047 1.0169 0.9930 1.0046 1.0088 0.9994 1.2001 1.9317 2.8405 3.0816 3.8005 3.9492 3.8439 3.5834 3.8716 3.5472 3.9789 3.9678 4.1258 4.0317 3.9762 3.8931 3.9711 3.9858 4.0037 3.8285 1.0161 1.0154 0.9861 1.0025 1.0033 0.9988 0.9963 1.0020 0.9917 1.0420 1.0226 1.0047 1.0169 0.9930 1.0046 1.0088 0.9994 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