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:-.9177,1.4297,-.9995;-3.3297,-.93,.6736;-1.7312,-.0258,-.6993;1.726,-2.4237,.7172;.2809,-2.0383,.3748;2.5911,-1.2765,1.2373;.0631,-1.6972,-1.0951;2.7677,-.1014,.2842;-1.35,-1.2309,-1.4149;3.6703,.9909,.8445;3.8197,2.1735,-.1003;-2.6607,.0294,.3107;-2.6948,1.3886,.8331;-1.8228,2.2095,.2294;2.2038,-2.8796,-.1571;1.7148,-3.2029,1.4836;-.0245,-1.1992,1.0091;-.3907,-2.8619,.6329;3.578,-1.6746,1.4968;2.1605,-.9102,2.1762;.2525,-2.5843,-1.7061;.7848,-.9492,-1.4348;1.7933,.3399,.0511;3.1769,-.4575,-.6682;-2.0782,-1.993,-1.138;-1.4615,-1.0589,-2.4876;3.2664,1.3382,1.8009;4.657,.5725,1.0673;4.2577,1.87,-1.0535;2.8527,2.633,-.3171;4.4617,2.9483,.3222;-3.3604,1.6799,1.6316;-1.6504,3.257,.4301; 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 1043.1125289455 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 6.831e-05 Time for diagonalization 0.171 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.120 sec Total time needed 0.293 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:-.9177,1.4297,-.9995;-3.3297,-.93,.6736;-1.7312,-.0258,-.6993;1.726,-2.4237,.7172;.2809,-2.0383,.3748;2.5911,-1.2765,1.2373;.0631,-1.6972,-1.0951;2.7677,-.1014,.2842;-1.35,-1.2309,-1.4149;3.6703,.9909,.8445;3.8197,2.1735,-.1003;-2.6607,.0294,.3107;-2.6948,1.3886,.8331;-1.8228,2.2095,.2294;2.2038,-2.8796,-.1571;1.7148,-3.2029,1.4836;-.0245,-1.1992,1.0091;-.3907,-2.8619,.6329;3.578,-1.6746,1.4968;2.1605,-.9102,2.1762;.2525,-2.5843,-1.7061;.7848,-.9492,-1.4348;1.7933,.3399,.0511;3.1769,-.4575,-.6682;-2.0782,-1.993,-1.138;-1.4615,-1.0589,-2.4876;3.2664,1.3382,1.8009;4.657,.5725,1.0673;4.2577,1.87,-1.0535;2.8527,2.633,-.3171;4.4617,2.9483,.3222;-3.3604,1.6799,1.6316;-1.6504,3.257,.4301; 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:-.9177,1.4297,-.9995;-3.3297,-.93,.6736;-1.7312,-.0258,-.6993;1.726,-2.4237,.7172;.2809,-2.0383,.3748;2.5911,-1.2765,1.2373;.0631,-1.6972,-1.0951;2.7677,-.1014,.2842;-1.35,-1.2309,-1.4149;3.6703,.9909,.8445;3.8197,2.1735,-.1003;-2.6607,.0294,.3107;-2.6948,1.3886,.8331;-1.8228,2.2095,.2294;2.2038,-2.8796,-.1571;1.7148,-3.2029,1.4836;-.0245,-1.1992,1.0091;-.3907,-2.8619,.6329;3.578,-1.6746,1.4968;2.1605,-.9102,2.1762;.2525,-2.5843,-1.7061;.7848,-.9492,-1.4348;1.7933,.3399,.0511;3.1769,-.4575,-.6682;-2.0782,-1.993,-1.138;-1.4615,-1.0589,-2.4876;3.2664,1.3382,1.8009;4.657,.5725,1.0673;4.2577,1.87,-1.0535;2.8527,2.633,-.3171;4.4617,2.9483,.3222;-3.3604,1.6799,1.6316;-1.6504,3.257,.4301; 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! ( 0.3s) GEPOL surface points 1273 GEPOL Volume 1753.4105 GEPOL Surface-area 907.3168 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.5s -958.86178435 1043.11252895 -2001.97431329 -3380.54966531 1378.57535202 -0.02049256 -1914.37151852 955.50973417 2.00350813 58.000041220924 58.000041220924 116.000082441849 -75.344696653476 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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138.3750 138.5697 138.7669 139.0092 139.3766 139.5347 139.9919 140.3338 140.7265 141.2580 141.4548 141.6522 141.8634 142.1795 142.9806 143.0967 143.5919 143.9228 144.7676 145.2360 145.3416 145.4841 146.4792 146.6111 146.8018 147.1717 147.5345 148.0007 148.7263 148.8945 149.2513 149.6977 150.1367 150.2302 151.1053 151.2572 151.4793 151.7851 152.0545 152.6992 153.0738 153.2902 153.3222 153.8220 153.9152 154.2964 154.5619 154.8712 155.0810 155.2457 155.5973 155.7521 156.1896 156.6283 157.0890 157.3409 157.4916 157.7626 158.5597 158.7358 159.0061 159.1873 159.7102 159.9695 160.6011 160.9708 161.3600 161.6788 162.5488 162.6970 165.1686 167.6421 171.0260 176.9825 177.3212 182.4426 186.7715 187.5089 188.7792 189.1562 191.5495 193.6102 195.7603 197.9130 207.1525 245.7595 260.3122 260.6143 553.5412 617.8778 635.7193 637.2827 638.2455 639.2650 640.6038 642.0186 642.7545 643.3431 643.8883 646.1324 895.9760 1199.5222 -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 0.109997 -0.545032 -0.065195 -0.146509 -0.108335 -0.132415 -0.160959 -0.066074 -0.085483 -0.097570 -0.268672 0.301706 -0.259426 -0.062785 0.063284 0.084828 0.065032 0.088702 0.066957 0.061863 0.084045 0.082560 0.007317 0.063294 0.102445 0.131449 0.054562 0.057988 0.077581 0.070647 0.091740 0.159346 0.173113 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 15.8900 8.5450 7.0652 6.1465 6.1083 6.1324 6.1610 6.0661 6.0855 6.0976 6.2687 5.6983 6.2594 6.0628 0.9367 0.9152 0.9350 0.9113 0.9330 0.9381 0.9160 0.9174 0.9927 0.9367 0.8976 0.8686 0.9454 0.9420 0.9224 0.9294 0.9083 0.8407 0.8269 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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