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:-3.2078,.0456,1.0371;-2.362,.8144,-2.5502;-2.4194,-.1068,-.4544;2.4061,-1.1851,.5413;1.1141,-1.5318,-.1933;3.0454,.1292,.105;-.0178,-.5334,.0187;4.3427,.466,.8365;-1.3132,-1.0329,-.6066;5.4912,-.5037,.5814;6.7788,-.0778,1.2714;-2.8444,.7664,-1.4253;-3.9267,1.5729,-.8793;-4.2014,1.2905,.4031;3.1115,-2.0063,.3871;2.212,-1.1533,1.6195;.781,-2.5204,.1392;1.3181,-1.6274,-1.265;2.3401,.9498,.2652;3.2336,.1008,-.9745;.2325,.4363,-.4182;-.1645,-.3681,1.0915;4.1478,.5219,1.9135;4.661,1.4704,.5385;-1.6012,-1.9968,-.1808;-1.1838,-1.1905,-1.6776;5.2213,-1.5075,.9204;5.6634,-.5842,-.4969;7.107,.9071,.9323;6.6502,-.0241,2.3547;7.5913,-.779,1.0739;-4.4367,2.3225,-1.4655;-4.9497,1.7455,1.0358; 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 969.1414406284 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 4.230e-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 0.110 sec Total time needed 0.278 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:-3.2078,.0456,1.0371;-2.362,.8144,-2.5502;-2.4194,-.1068,-.4544;2.4061,-1.1851,.5413;1.1141,-1.5318,-.1933;3.0454,.1292,.105;-.0178,-.5334,.0187;4.3427,.466,.8365;-1.3132,-1.0329,-.6066;5.4912,-.5037,.5814;6.7788,-.0778,1.2714;-2.8444,.7664,-1.4253;-3.9267,1.5729,-.8793;-4.2014,1.2905,.4031;3.1115,-2.0063,.3871;2.212,-1.1533,1.6195;.781,-2.5204,.1392;1.3181,-1.6274,-1.265;2.3401,.9498,.2652;3.2336,.1008,-.9745;.2325,.4363,-.4182;-.1645,-.3681,1.0915;4.1478,.5219,1.9135;4.661,1.4704,.5385;-1.6012,-1.9968,-.1808;-1.1838,-1.1905,-1.6776;5.2213,-1.5075,.9204;5.6634,-.5842,-.4969;7.107,.9071,.9323;6.6502,-.0241,2.3547;7.5913,-.779,1.0739;-4.4367,2.3225,-1.4655;-4.9497,1.7455,1.0358; 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:-3.2078,.0456,1.0371;-2.362,.8144,-2.5502;-2.4194,-.1068,-.4544;2.4061,-1.1851,.5413;1.1141,-1.5318,-.1933;3.0454,.1292,.105;-.0178,-.5334,.0187;4.3427,.466,.8365;-1.3132,-1.0329,-.6066;5.4912,-.5037,.5814;6.7788,-.0778,1.2714;-2.8444,.7664,-1.4253;-3.9267,1.5729,-.8793;-4.2014,1.2905,.4031;3.1115,-2.0063,.3871;2.212,-1.1533,1.6195;.781,-2.5204,.1392;1.3181,-1.6274,-1.265;2.3401,.9498,.2652;3.2336,.1008,-.9745;.2325,.4363,-.4182;-.1645,-.3681,1.0915;4.1478,.5219,1.9135;4.661,1.4704,.5385;-1.6012,-1.9968,-.1808;-1.1838,-1.1905,-1.6776;5.2213,-1.5075,.9204;5.6634,-.5842,-.4969;7.107,.9071,.9323;6.6502,-.0241,2.3547;7.5913,-.779,1.0739;-4.4367,2.3225,-1.4655;-4.9497,1.7455,1.0358; 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! ( 0.2s) GEPOL surface points 1304 GEPOL Volume 1741.6048 GEPOL Surface-area 963.6458 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.4s -958.86465482 969.14144063 -1928.00609544 -3232.65687770 1304.65078226 -0.02068679 -1914.36999230 955.50533748 2.00351575 57.999888275166 57.999888275166 115.999776550332 -75.342452298556 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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107.7240 107.9470 108.1984 108.2139 108.3110 108.4945 108.7320 109.0873 109.3805 109.5120 109.8115 109.8934 110.1403 110.4043 110.5836 111.0663 111.1547 111.2070 111.5628 111.9828 112.0665 112.5129 112.7038 113.1033 113.2835 113.6110 113.6233 113.9397 114.0376 114.2836 114.3987 114.5153 114.7415 115.0049 115.0965 115.3320 115.4938 115.6265 115.7591 115.8965 116.3035 116.4603 116.6768 116.9290 117.2100 117.7539 117.8630 118.1955 118.3357 118.6494 118.9870 119.0223 119.2909 119.4298 119.7704 119.9898 120.5419 120.7637 121.0417 121.1832 121.2905 121.5616 121.6791 121.8858 122.0355 122.4646 122.7869 122.9532 123.3841 123.5733 123.8908 124.0388 124.2749 124.4631 124.9644 125.8504 126.4303 127.1340 127.4232 127.6319 128.0947 128.3824 128.7472 129.3573 129.4883 129.7889 129.9605 130.3818 130.5270 130.8619 130.9827 131.0999 131.6587 132.1273 132.4333 132.6733 133.0640 133.4349 133.9358 134.3710 134.4099 135.0898 135.3385 135.8272 135.8811 136.2435 136.7320 136.9915 137.0758 137.8235 138.1225 138.3743 138.4955 138.8329 139.1572 139.1983 139.6917 140.0554 140.1394 140.3968 141.1100 141.4007 141.4613 141.7908 142.1907 142.5590 143.1295 143.7040 144.3330 144.4146 145.7367 145.9169 146.0262 146.2294 146.5829 146.8685 147.0674 147.4784 147.6727 148.7222 148.8455 149.1216 149.2730 149.4064 150.2599 150.4935 151.1821 151.9396 152.2555 152.5545 152.9636 153.2495 153.5030 153.7270 153.8228 154.0892 154.1251 154.2700 154.3222 154.5646 154.8563 155.2738 155.7021 156.1647 156.4706 156.9711 157.3509 157.5305 157.6971 158.0272 158.4401 158.7572 158.8699 159.6353 160.1297 160.3252 160.5226 160.8786 161.0520 162.1912 162.8768 164.5882 167.3356 170.9072 176.9652 177.1393 182.5401 186.1477 186.5332 188.6721 189.0308 189.5498 193.5526 195.6556 197.8362 206.9408 244.2771 259.5914 260.4935 552.1416 617.7133 636.8829 637.4436 638.3220 639.0875 640.1201 640.8763 641.6386 642.9627 643.3211 646.0492 895.7644 1199.0363 -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 0.115250 -0.551060 -0.076156 -0.128018 -0.160647 -0.121063 -0.079343 -0.141207 -0.091903 -0.076891 -0.285366 0.321719 -0.273091 -0.069171 0.076885 0.065224 0.075501 0.075192 0.075557 0.063677 0.076075 0.065560 0.059496 0.069844 0.123317 0.098628 0.056054 0.056958 0.078460 0.078060 0.090484 0.159670 0.172304 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 15.8847 8.5511 7.0762 6.1280 6.1606 6.1211 6.0793 6.1412 6.0919 6.0769 6.2854 5.6783 6.2731 6.0692 0.9231 0.9348 0.9245 0.9248 0.9244 0.9363 0.9239 0.9344 0.9405 0.9302 0.8767 0.9014 0.9439 0.9430 0.9215 0.9219 0.9095 0.8403 0.8277 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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