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:-1.1788,-.5468,-.3273;-.6013,1.5624,1.1356;1.1939,.4799,.2643;1.7444,-.6285,-.4977;2.1536,1.3965,.8668;1.9865,-1.8805,.3358;2.693,2.436,-.1096;-.1223,.6614,.4692;2.5907,-2.9952,-.5033;1.6287,3.3409,-.7107;-2.8128,.0672,.1789;-3.8967,-.7622,-.4938;-3.9285,-2.222,-.0662;2.6865,-.29,-.9332;1.1013,-.8551,-1.3516;2.9802,.8005,1.259;1.6923,1.8872,1.7217;2.6536,-1.6371,1.1672;1.0447,-2.2146,.7774;3.4267,3.0378,.4335;3.2483,1.9381,-.9098;3.546,-2.6947,-.938;2.7698,-3.8882,.0958;1.9297,-3.2787,-1.3246;.9119,2.7808,-1.3137;1.0717,3.8769,.0593;2.0831,4.0856,-1.3655;-2.9014,1.1127,-.1138;-2.9016,.0064,1.2641;-4.8514,-.2923,-.2453;-3.7969,-.6893,-1.5799;-3.0268,-2.7599,-.3633;-4.0261,-2.315,1.0172;-4.7757,-2.7382,-.5194; 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 973.7916963206 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 7.619e-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 0.095 sec Total time needed 0.275 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:-1.1788,-.5468,-.3273;-.6013,1.5624,1.1356;1.1939,.4799,.2643;1.7444,-.6285,-.4977;2.1536,1.3965,.8668;1.9865,-1.8805,.3358;2.693,2.436,-.1096;-.1223,.6614,.4692;2.5907,-2.9952,-.5033;1.6287,3.3409,-.7107;-2.8128,.0672,.1789;-3.8967,-.7622,-.4938;-3.9285,-2.222,-.0662;2.6865,-.29,-.9332;1.1013,-.8551,-1.3516;2.9802,.8005,1.259;1.6923,1.8872,1.7217;2.6536,-1.6371,1.1672;1.0447,-2.2146,.7774;3.4267,3.0378,.4335;3.2483,1.9381,-.9098;3.546,-2.6947,-.938;2.7698,-3.8882,.0958;1.9297,-3.2787,-1.3246;.9119,2.7808,-1.3137;1.0717,3.8769,.0593;2.0831,4.0856,-1.3655;-2.9014,1.1127,-.1138;-2.9016,.0064,1.2641;-4.8514,-.2923,-.2453;-3.7969,-.6893,-1.5799;-3.0268,-2.7599,-.3633;-4.0261,-2.315,1.0172;-4.7757,-2.7382,-.5194; 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:-1.1788,-.5468,-.3273;-.6013,1.5624,1.1356;1.1939,.4799,.2643;1.7444,-.6285,-.4977;2.1536,1.3965,.8668;1.9865,-1.8805,.3358;2.693,2.436,-.1096;-.1223,.6614,.4692;2.5907,-2.9952,-.5033;1.6287,3.3409,-.7107;-2.8128,.0672,.1789;-3.8967,-.7622,-.4938;-3.9285,-2.222,-.0662;2.6865,-.29,-.9332;1.1013,-.8551,-1.3516;2.9802,.8005,1.259;1.6923,1.8872,1.7217;2.6536,-1.6371,1.1672;1.0447,-2.2146,.7774;3.4267,3.0378,.4335;3.2483,1.9381,-.9098;3.546,-2.6947,-.938;2.7698,-3.8882,.0958;1.9297,-3.2787,-1.3246;.9119,2.7808,-1.3137;1.0717,3.8769,.0593;2.0831,4.0856,-1.3655;-2.9014,1.1127,-.1138;-2.9016,.0064,1.2641;-4.8514,-.2923,-.2453;-3.7969,-.6893,-1.5799;-3.0268,-2.7599,-.3633;-4.0261,-2.315,1.0172;-4.7757,-2.7382,-.5194; 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 1987 GEPOL Volume 1637.0219 GEPOL Surface-area 948.2303 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -921.99358058 973.79169632 -1895.78527690 -3193.55465727 1297.76938037 -0.01682948 -1840.74417752 918.75059694 2.00352978 56.000050892275 56.000050892275 112.000101784551 -71.977796170845 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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81.5453 81.6133 81.6903 81.8376 82.2910 82.4973 82.8267 83.1586 83.6909 83.8865 84.0806 84.4430 85.0007 85.0844 85.2240 85.5004 85.7645 85.8221 85.8764 85.9442 86.1854 86.4389 86.7571 86.7785 86.9860 87.1842 87.2934 87.4984 87.5800 87.8255 88.0657 88.2102 88.4295 88.5209 88.6081 88.7609 88.9379 89.1755 89.4051 89.4225 89.5738 89.7476 90.1100 90.3595 90.4179 90.6751 90.9023 90.9707 91.2618 91.4405 91.8354 92.0499 92.2612 92.4896 92.7776 93.0814 93.2521 93.8789 94.1336 94.2769 94.7162 94.8413 95.1489 95.4454 95.5604 96.1024 96.2686 96.5535 97.0641 97.2053 97.6868 98.0511 98.1835 98.6096 98.7665 98.9492 99.1346 99.3262 99.4427 99.6462 99.9853 100.6329 100.8343 100.9475 101.0520 101.2127 101.4186 101.8134 102.0148 102.2332 102.3835 102.4949 102.6683 102.7942 102.9838 103.2059 103.3217 103.4240 103.6337 103.9222 104.2321 104.7887 105.0332 105.3770 105.8593 105.9339 106.6551 106.8004 107.2912 107.3378 107.5893 107.6789 107.8067 107.9414 108.1821 108.5497 108.6289 108.9890 109.1250 109.2303 109.5102 109.7388 109.8756 110.3307 110.5449 110.7470 111.0133 111.2413 111.3235 111.4235 111.8104 112.2567 112.3902 112.5068 112.8005 112.8974 113.0589 113.0929 113.3175 113.7280 113.8929 114.0454 114.1489 114.3555 114.4571 114.8194 114.9427 115.0468 115.1970 115.3935 115.5933 115.6666 115.8911 116.2622 116.6952 116.7726 117.0342 117.3050 117.6710 117.8790 117.9168 118.3842 118.7026 118.8566 119.0067 119.2735 119.6900 119.8207 119.9123 120.2357 120.3566 120.6747 121.1134 121.2802 121.3953 121.5998 121.9908 122.2332 122.5134 122.7791 123.5771 123.7925 124.0871 124.7607 125.3655 125.6341 125.9804 126.1199 126.2698 126.6580 126.8036 127.3167 127.6958 127.9133 128.1803 128.4947 128.6934 129.1141 129.5783 129.9354 130.6326 130.7897 130.9269 132.0131 132.1524 132.2033 132.5289 132.7450 133.2776 133.6513 134.0188 134.1484 134.7511 135.0348 135.2314 135.8112 136.0606 136.2247 136.8322 137.0266 137.2682 137.5666 137.9606 138.1746 138.2436 138.4049 138.4926 139.4516 139.8603 140.1861 140.9091 141.6566 143.2393 143.4087 143.5433 144.1635 144.4762 144.5211 144.6535 145.0028 145.4950 145.8188 146.3350 146.9051 147.0271 147.1470 147.9137 148.3223 148.6013 148.6948 148.8939 149.0047 149.0509 149.2298 149.4145 150.0186 150.4821 150.6256 150.7540 151.3374 151.5120 151.8693 152.1190 152.3174 152.3487 152.4412 152.8203 153.1866 153.2643 153.3168 153.5966 153.8917 154.4372 154.5024 154.7059 155.0869 155.1306 155.5945 155.7373 156.7227 156.9020 157.4575 157.7202 157.9627 158.0954 158.1584 158.3648 158.8924 158.9829 159.0592 159.2556 159.7468 159.9980 160.7893 162.6169 164.5372 165.8140 168.8510 169.7976 177.1186 177.6089 180.6860 183.2344 188.1218 188.8080 189.6944 190.0499 193.0654 195.0445 198.1038 201.1382 247.7590 258.2757 263.9273 545.9812 634.1966 637.5813 639.7266 640.1318 640.3777 641.9564 642.1653 646.0607 646.2933 647.0945 903.4333 1198.9739 -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 -0.135785 -0.519251 -0.112519 -0.095694 -0.058899 -0.067523 -0.093376 0.305755 -0.275060 -0.274315 -0.096448 -0.113419 -0.257538 0.113067 0.101160 0.105479 0.098521 0.066347 0.056564 0.070541 0.060569 0.081821 0.092465 0.083058 0.078251 0.083694 0.095633 0.108595 0.097572 0.079532 0.069065 0.078176 0.081846 0.092116 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 16.1358 8.5193 7.1125 6.0957 6.0589 6.0675 6.0934 5.6942 6.2751 6.2743 6.0964 6.1134 6.2575 0.8869 0.8988 0.8945 0.9015 0.9337 0.9434 0.9295 0.9394 0.9182 0.9075 0.9169 0.9217 0.9163 0.9044 0.8914 0.9024 0.9205 0.9309 0.9218 0.9182 0.9079 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 -0.1358 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