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:-1.3566,.6852,1.1639;-2.2445,.1423,-2.4559;-1.7816,-.1756,-.2327;2.0256,-2.2539,-.5299;.5972,-1.9354,-.9662;2.5483,-1.4026,.6274;-.4548,-2.241,.0937;2.5509,.096,.3496;-1.816,-1.6286,-.2053;3.1285,.9179,1.4943;3.0821,2.4143,1.2267;-1.949,.5957,-1.3574;-1.719,1.9887,-1.001;-1.3943,2.1578,.2896;2.6889,-2.1219,-1.3905;2.0963,-3.3116,-.2562;.3619,-2.5039,-1.8705;.5422,-.8836,-1.2597;3.5683,-1.7252,.8602;1.9662,-1.5981,1.534;-.1216,-1.9067,1.0808;-.5905,-3.3223,.1828;1.5305,.4424,.1563;3.117,.2973,-.5673;-2.5556,-1.9554,.5287;-2.1776,-1.9443,-1.1838;2.5747,.6969,2.4126;4.1619,.6101,1.6829;3.6487,2.6778,.331;2.0558,2.7581,1.0764;3.5,2.9856,2.0573;-1.7999,2.7871,-1.7228;-1.1783,3.0838,.8026; 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 1059.5024564958 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 5.494e-05 Time for diagonalization 0.167 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.113 sec Total time needed 0.282 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:-1.3566,.6852,1.1639;-2.2445,.1423,-2.4559;-1.7816,-.1756,-.2327;2.0256,-2.2539,-.5299;.5972,-1.9354,-.9662;2.5483,-1.4026,.6274;-.4548,-2.241,.0937;2.5509,.096,.3496;-1.816,-1.6286,-.2053;3.1285,.9179,1.4943;3.0821,2.4143,1.2267;-1.949,.5957,-1.3574;-1.719,1.9887,-1.001;-1.3943,2.1578,.2896;2.6889,-2.1219,-1.3905;2.0963,-3.3116,-.2562;.3619,-2.5039,-1.8705;.5422,-.8836,-1.2597;3.5683,-1.7252,.8602;1.9662,-1.5981,1.534;-.1216,-1.9067,1.0808;-.5905,-3.3223,.1828;1.5305,.4424,.1563;3.117,.2973,-.5673;-2.5556,-1.9554,.5287;-2.1776,-1.9443,-1.1838;2.5747,.6969,2.4126;4.1619,.6101,1.6829;3.6487,2.6778,.331;2.0558,2.7581,1.0764;3.5,2.9856,2.0573;-1.7999,2.7871,-1.7228;-1.1783,3.0838,.8026; 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:-1.3566,.6852,1.1639;-2.2445,.1423,-2.4559;-1.7816,-.1756,-.2327;2.0256,-2.2539,-.5299;.5972,-1.9354,-.9662;2.5483,-1.4026,.6274;-.4548,-2.241,.0937;2.5509,.096,.3496;-1.816,-1.6286,-.2053;3.1285,.9179,1.4943;3.0821,2.4143,1.2267;-1.949,.5957,-1.3574;-1.719,1.9887,-1.001;-1.3943,2.1578,.2896;2.6889,-2.1219,-1.3905;2.0963,-3.3116,-.2562;.3619,-2.5039,-1.8705;.5422,-.8836,-1.2597;3.5683,-1.7252,.8602;1.9662,-1.5981,1.534;-.1216,-1.9067,1.0808;-.5905,-3.3223,.1828;1.5305,.4424,.1563;3.117,.2973,-.5673;-2.5556,-1.9554,.5287;-2.1776,-1.9443,-1.1838;2.5747,.6969,2.4126;4.1619,.6101,1.6829;3.6487,2.6778,.331;2.0558,2.7581,1.0764;3.5,2.9856,2.0573;-1.7999,2.7871,-1.7228;-1.1783,3.0838,.8026; 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! ( 0.4s) GEPOL surface points 1326 GEPOL Volume 1759.4692 GEPOL Surface-area 887.2660 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.6s -958.86339904 1059.50245650 -2018.36585554 -3413.29156562 1394.92571009 -0.02059341 -1914.37766437 955.51426533 2.00350506 57.999838544308 57.999838544308 115.999677088615 -75.347440250799 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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107.9142 108.1241 108.4022 108.6405 108.7762 108.9660 109.3010 109.4222 109.6118 109.8576 110.0273 110.2488 110.3171 110.4664 110.9232 111.1266 111.4628 111.5823 111.9553 112.1556 112.2184 112.6349 112.9431 113.0720 113.3776 113.5480 113.7566 113.9879 114.0844 114.4082 114.4883 114.6035 114.6144 115.0474 115.1634 115.3660 115.5087 115.6946 116.0252 116.0953 116.4186 116.6577 117.1133 117.3041 117.6828 118.0740 118.3375 118.4902 118.7039 118.9759 119.2618 119.5234 119.7395 119.9686 120.1747 120.4521 120.5129 121.0360 121.1047 121.4333 121.5143 121.8859 121.9541 122.4418 122.6035 122.8138 123.0358 123.3029 123.5862 123.6414 124.0781 124.3317 124.6719 125.0596 125.2547 125.8722 126.5517 127.1248 127.2046 127.7205 128.0654 128.4350 128.9671 129.3726 129.6045 129.9934 130.4128 130.6345 130.7018 131.0416 131.4321 131.5473 131.9625 132.3668 132.5954 132.9096 133.6410 133.7830 134.2511 134.5918 135.0485 135.0829 135.6771 136.0881 136.4022 136.7293 136.8168 136.9958 137.4683 137.5831 137.8293 138.2719 138.6506 138.6971 139.1037 139.4123 139.7521 140.0281 140.5467 140.9177 141.0247 141.4392 141.6978 142.2360 142.3301 142.7455 142.9461 143.1862 143.9893 144.7285 145.2533 145.5412 146.1681 146.5890 146.8530 147.1265 147.3673 147.9020 148.4486 148.8942 149.0312 149.5550 149.7529 150.0191 150.3463 151.3651 151.4860 151.6878 152.1929 152.5253 153.1535 153.2163 153.4664 153.5612 153.7555 154.1553 154.4180 154.4784 154.7137 154.9664 155.2275 155.4720 155.7056 156.1447 156.5559 156.8228 157.4721 157.5704 157.8911 158.6840 158.8625 159.0539 159.3840 159.6784 159.9119 160.2207 160.8097 161.4667 162.1005 162.6252 162.9092 165.7811 167.8353 171.0531 177.0093 177.3330 182.4466 187.0811 187.7412 188.8106 189.1385 191.0575 193.6302 195.7459 197.9240 207.1632 245.9890 260.3899 260.6788 553.3703 618.6868 637.1065 637.2609 639.3737 639.5379 641.0362 641.3764 643.0025 643.2228 643.7040 646.2206 896.1225 1199.6645 -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 0.107322 -0.545126 -0.068188 -0.152128 -0.139484 -0.123881 -0.138993 -0.102503 -0.086670 -0.091308 -0.267854 0.300568 -0.256132 -0.065831 0.076569 0.074197 0.090713 0.073042 0.077025 0.062307 0.075584 0.089556 0.023090 0.070653 0.130821 0.101034 0.053392 0.059973 0.078664 0.069363 0.091463 0.158548 0.174214 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 15.8927 8.5451 7.0682 6.1521 6.1395 6.1239 6.1390 6.1025 6.0867 6.0913 6.2679 5.6994 6.2561 6.0658 0.9234 0.9258 0.9093 0.9270 0.9230 0.9377 0.9244 0.9104 0.9769 0.9293 0.8692 0.8990 0.9466 0.9400 0.9213 0.9306 0.9085 0.8415 0.8258 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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