Orca 5.0.2 RELEASE 1 2 3 4 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 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 O O O 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 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 240.19099999999986 AuxInfo=1/0/N:17,10,11,16,15,13,12,8,14,7,9,6,4,5,2,3,1/E:(2,3)(13,14)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,13.1,14.1/rA:33nSOOO1O1CC3CC3CCC3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;s6;s2s6;s2s7;s6;s6;s7;s9;s3s12;s13s14;s1;s16;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s15;s16;s16;s17;s17;s17;/rC:-2.6818,.6659,-.0815;3.4108,-1.3844,-.7275;-1.6396,-.1032,.9059;-3.6943,1.1523,.8295;-1.9464,1.59,-.9201;3.1487,.9336,-.174;1.8863,.1344,.0254;4.1591,-.2203,-.3339;2.1295,-1.1763,-.3629;3.5002,1.8308,1.004;3.0341,1.7559,-1.4601;.6288,.5216,.4321;1.1363,-2.1382,-.3614;-.3757,-.441,.4347;-.1375,-1.7477,.0409;-3.3357,-.6451,-1.0962;-4.1075,-1.687,-.3148;4.92,-.0279,-1.0905;4.6591,-.4387,.6155;4.4706,2.3075,.852;2.7627,2.6257,1.1256;3.5455,1.2689,1.9379;2.8274,1.1243,-2.326;2.2278,2.4876,-1.3827;3.9614,2.2988,-1.655;.4291,1.5358,.7553;1.333,-3.1603,-.6573;-.9399,-2.4747,.0668;-3.9723,-.1359,-1.8241;-2.4927,-1.0702,-1.6441;-3.4853,-2.2036,.4141;-4.9643,-1.2553,.1984;-4.4833,-2.4323,-1.0149; 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 1011 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 136 Dim 762 ENuc 1431.9741635548 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 7.238e-06 Time for diagonalization 0.119 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.064 sec Total time needed 0.187 sec 16 8 8 8 8 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 1 240.19099999999986 AuxInfo=1/0/N:17,10,11,16,15,13,12,8,14,7,9,6,4,5,2,3,1/E:(2,3)(13,14)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,13.1,14.1/rA:33nSOOO1O1CC3CC3CCC3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;s6;s2s6;s2s7;s6;s6;s7;s9;s3s12;s13s14;s1;s16;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s15;s16;s16;s17;s17;s17;/rC:-2.6818,.6659,-.0815;3.4108,-1.3844,-.7275;-1.6396,-.1032,.9059;-3.6943,1.1523,.8295;-1.9464,1.59,-.9201;3.1487,.9336,-.174;1.8863,.1344,.0254;4.1591,-.2203,-.3339;2.1295,-1.1763,-.3629;3.5002,1.8308,1.004;3.0341,1.7559,-1.4601;.6288,.5216,.4321;1.1363,-2.1382,-.3614;-.3757,-.441,.4347;-.1375,-1.7477,.0409;-3.3357,-.6451,-1.0962;-4.1075,-1.687,-.3148;4.9201,-.0279,-1.0905;4.6591,-.4387,.6155;4.4706,2.3075,.852;2.7627,2.6257,1.1256;3.5455,1.2689,1.9379;2.8274,1.1243,-2.326;2.2278,2.4876,-1.3827;3.9614,2.2988,-1.655;.4291,1.5358,.7553;1.333,-3.1603,-.6573;-.9399,-2.4747,.0668;-3.9723,-.1359,-1.8241;-2.4927,-1.0702,-1.6441;-3.4853,-2.2036,.4141;-4.9643,-1.2553,.1984;-4.4833,-2.4323,-1.0149; 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" 240.19099999999986 AuxInfo=1/0/N:17,10,11,16,15,13,12,8,14,7,9,6,4,5,2,3,1/E:(2,3)(13,14)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,13.1,14.1/rA:33nSOOO1O1CC3CC3CCC3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;s6;s2s6;s2s7;s6;s6;s7;s9;s3s12;s13s14;s1;s16;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s15;s16;s16;s17;s17;s17;/rC:-2.6818,.6659,-.0815;3.4108,-1.3844,-.7275;-1.6396,-.1032,.9059;-3.6943,1.1523,.8295;-1.9464,1.59,-.9201;3.1487,.9336,-.174;1.8863,.1344,.0254;4.1591,-.2203,-.3339;2.1295,-1.1763,-.3629;3.5002,1.8308,1.004;3.0341,1.7559,-1.4601;.6288,.5216,.4321;1.1363,-2.1382,-.3614;-.3757,-.441,.4347;-.1375,-1.7477,.0409;-3.3357,-.6451,-1.0962;-4.1075,-1.687,-.3148;4.92,-.0279,-1.0905;4.6591,-.4387,.6155;4.4706,2.3075,.852;2.7627,2.6257,1.1256;3.5455,1.2689,1.9379;2.8274,1.1243,-2.326;2.2278,2.4876,-1.3827;3.9614,2.2988,-1.655;.4291,1.5358,.7553;1.333,-3.1603,-.6573;-.9399,-2.4747,.0668;-3.9723,-.1359,-1.8241;-2.4927,-1.0702,-1.6441;-3.4853,-2.2036,.4141;-4.9643,-1.2553,.1984;-4.4833,-2.4323,-1.0149; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S O C H 2.4900 1.6280 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 1928 GEPOL Volume 1691.7114 GEPOL Surface-area 972.4381 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -1166.10408105 1431.97416355 -2598.07824461 -4440.80008889 1842.72184428 -0.02751047 -2327.95794945 1161.85386840 2.00365813 68.000136093536 68.000136093536 136.000272187072 -92.029334505805 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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47.3631 47.5106 47.6590 48.1369 48.3050 48.4788 48.6563 49.0194 49.0721 49.4978 50.0764 50.3773 50.6043 50.8761 51.0005 51.6078 51.8534 52.5489 52.9319 53.1836 53.5112 53.9521 54.0634 54.5323 54.9906 55.3455 55.5674 55.9195 56.5365 56.6523 57.1591 57.8565 57.9983 58.3133 58.4557 58.6921 58.7964 59.2599 59.8265 60.3790 60.5134 61.1036 61.2994 61.5294 61.8398 62.3363 62.4644 62.5558 63.1640 63.3722 63.7769 63.9477 64.1464 64.7728 65.2559 65.6209 65.7417 66.2741 66.3893 66.5483 67.0760 67.5617 67.9302 68.2489 68.6518 68.7050 69.0929 69.4174 69.7830 70.2513 70.4011 70.7492 71.0208 71.2714 71.6291 72.1616 72.3158 72.6429 72.8287 73.0696 73.2969 73.6174 73.7504 74.3629 74.6603 74.9516 75.0736 75.3455 75.7035 76.0540 76.3511 76.5838 76.9307 77.4282 77.4982 77.7139 78.0371 78.3169 78.7306 79.0463 79.1825 79.3235 79.4183 79.9114 79.9567 80.1124 80.2051 80.7803 80.8972 81.1141 81.2568 81.6329 81.7394 81.9308 82.0652 82.4875 82.5312 82.6525 83.2219 83.4335 83.6581 83.7860 84.1728 84.2753 84.3815 84.7519 84.8550 85.1159 85.2807 85.3961 85.4723 85.6638 85.9065 86.1287 86.2135 86.2900 86.5683 86.6273 86.8993 87.2257 87.3329 87.5590 87.8033 88.1770 88.5121 88.6092 88.7845 88.9902 89.0632 89.3160 89.4543 89.5934 89.6337 90.0424 90.1787 90.4123 90.6555 90.9548 91.3657 91.5784 91.7604 91.9198 92.1172 92.4405 92.7145 93.0808 93.3381 93.5340 93.6805 93.8006 93.8585 94.1350 94.3148 94.3649 94.5576 94.7809 94.9084 95.0164 95.0447 95.6196 95.9693 96.2094 96.5929 96.8903 97.1487 97.4050 97.5330 97.6665 97.8277 98.1997 98.3620 98.6622 99.0238 99.2005 99.3853 99.5540 99.8318 100.0740 100.2475 100.3684 100.8999 100.9447 101.3994 101.7063 101.9600 102.1310 102.2806 102.6387 102.8954 103.2492 103.4127 103.7574 103.9473 104.1113 104.2356 104.3311 104.7227 105.2061 105.3065 105.5957 105.8921 106.0295 106.2617 106.4550 106.6903 106.9886 107.4342 107.6523 107.9940 108.3807 108.4906 108.6792 108.8337 109.1834 109.5474 109.8720 110.0645 110.3714 110.8312 111.1589 111.4657 111.6337 111.8412 112.0148 112.0481 112.4805 112.8787 113.1294 113.4048 113.4576 113.5525 113.8173 114.1453 114.2645 114.5610 114.5919 115.0957 115.2785 115.3502 115.8943 116.0965 116.3308 116.3974 116.5669 116.7329 116.8796 117.2167 117.3732 117.5135 117.8950 118.1806 118.3630 118.5148 118.7434 118.8248 118.9907 119.2104 119.7671 119.9371 120.0914 120.5330 120.7133 120.9994 121.3440 121.6251 121.9553 122.1192 122.1698 122.3532 122.6384 123.4449 123.8500 124.4478 124.4807 125.0211 125.5808 126.3354 126.4430 127.0257 127.1871 127.6001 127.7633 128.5963 128.9469 129.3699 129.6172 129.7236 130.0541 130.2751 130.7206 130.8086 131.1950 131.3820 131.8994 132.1512 132.4427 132.8789 133.1281 133.2666 133.9190 134.1040 134.2341 134.4761 134.6166 135.0173 135.2651 135.5624 136.1978 136.5709 137.0897 137.7299 137.9579 139.1789 139.3274 139.8821 140.7720 141.2198 141.4659 141.8122 141.9793 142.1353 142.3189 142.3636 142.5095 142.7485 143.2020 143.5771 143.8040 143.9896 144.1881 144.5896 144.7181 145.3105 145.6302 145.7853 146.1772 146.3308 146.6898 146.9626 147.2555 147.5098 147.7167 148.2109 148.3828 148.4652 148.6740 149.1178 149.2998 149.6729 150.0663 150.2410 150.7604 150.8268 150.9725 151.4198 151.5364 151.7569 152.2948 152.3833 152.5980 152.8320 153.0668 153.1936 153.8663 154.0503 154.3845 154.5679 155.0420 155.7878 156.0638 156.6973 156.8110 157.2351 157.7212 157.9409 158.1694 158.3045 158.7120 159.0887 159.6058 159.9090 161.4655 163.6919 164.4139 165.0527 166.2584 168.7268 170.5591 173.7828 174.2443 175.0421 175.8391 177.5722 178.7443 179.1111 181.2622 183.9041 185.0391 185.2789 185.8357 186.5573 187.2566 188.2483 189.2035 189.4016 190.3179 190.6196 191.6258 193.3647 194.0625 195.8641 200.3499 201.0050 205.9521 206.8738 212.6250 218.1332 258.4637 263.0450 274.9998 612.8875 619.7029 627.1871 629.6121 632.7977 635.3708 636.3879 638.4634 640.8754 646.0695 647.4649 650.7510 655.9206 1190.6833 1198.6580 1206.3030 1209.4051 -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 O O O 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 0.889578 -0.335852 -0.321822 -0.505633 -0.501593 0.227229 -0.111872 0.056450 0.162483 -0.319767 -0.321164 -0.145342 -0.245463 0.181449 -0.135258 -0.139494 -0.240524 0.094801 0.085693 0.107320 0.096911 0.098942 0.108889 0.097657 0.100298 0.143047 0.143885 0.161719 0.136642 0.131266 0.096762 0.100041 0.102722 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 O O O 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 15.1104 8.3359 8.3218 8.5056 8.5016 5.7728 6.1119 5.9436 5.8375 6.3198 6.3212 6.1453 6.2455 5.8186 6.1353 6.1395 6.2405 0.9052 0.9143 0.8927 0.9031 0.9011 0.8911 0.9023 0.8997 0.8570 0.8561 0.8383 0.8634 0.8687 0.9032 0.9000 0.8973 16.0000 8.0000 8.0000 8.0000 8.0000 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 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0.8673 1.1467 0.7531 0.9540 0.9717 0.9023 0.9190 1.2807 1.3575 0.9836 0.9946 1.4149 0.9923 0.9857 0.9895 0.9813 0.9899 0.9934 0.1013 1.4846 0.9414 1.4170 0.9845 1.4211 0.9751 0.9463 0.9549 0.9586 0.9836 0.9858 0.9771 0 2 0 3 0 4 0 15 1 7 1 8 2 13 5 6 5 7 5 9 5 10 6 8 6 11 7 17 7 18 8 12 9 19 9 20 9 21 10 22 10 23 10 24 11 12 11 13 11 25 12 14 12 26 13 14 14 27 15 16 15 28 15 29 16 30 16 31 16 32 -0.016171776 -1166.120252830633 9.96831 -8.98649 0.98182 -0.00626 -1.35298 -1.35924 -3.34685 2.52399 -0.82286 1.86778 4.74752