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:-2.9674,.0787,.6298;-.2127,.6905,-1.8663;-1.806,-.301,-.5451;1.6378,-1.9462,-.143;.4838,-1.751,.834;2.9209,-1.2322,.2731;-.8231,-2.3871,.3747;2.8794,.2788,.0745;-1.4842,-1.6934,-.8096;4.1704,.9691,.4946;4.1617,2.4636,.2116;-1.1038,.7761,-1.026;-1.6141,1.9834,-.395;-2.5913,1.7434,.4926;1.3531,-1.6027,-1.1412;1.8326,-3.0188,-.2345;.3241,-.6869,1.0344;.7626,-2.1909,1.7955;3.7573,-1.6351,-.3062;3.1444,-1.4618,1.321;-1.5285,-2.4235,1.2098;-.6517,-3.4279,.0861;2.0427,.7135,.6304;2.6784,.4934,-.98;-2.3976,-2.2195,-1.0918;-.8389,-1.6988,-1.6864;4.3431,.7989,1.5616;5.015,.506,-.0254;3.34,2.9621,.7295;5.0887,2.9395,.5343;4.0451,2.6634,-.8552;-1.2295,2.9634,-.6318;-3.1373,2.4611,1.0869; 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 1040.4483304033 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 4.701e-05 Time for diagonalization 0.166 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:-2.9674,.0787,.6298;-.2127,.6905,-1.8663;-1.806,-.301,-.5451;1.6378,-1.9462,-.143;.4838,-1.751,.834;2.9209,-1.2322,.2731;-.8231,-2.3871,.3747;2.8794,.2788,.0745;-1.4842,-1.6934,-.8096;4.1704,.9691,.4946;4.1617,2.4636,.2116;-1.1038,.7761,-1.026;-1.6141,1.9834,-.395;-2.5913,1.7434,.4926;1.3531,-1.6027,-1.1412;1.8326,-3.0188,-.2345;.3241,-.6869,1.0344;.7626,-2.1909,1.7955;3.7573,-1.6351,-.3062;3.1444,-1.4618,1.321;-1.5285,-2.4235,1.2098;-.6517,-3.4279,.0861;2.0427,.7135,.6304;2.6784,.4934,-.98;-2.3976,-2.2195,-1.0918;-.8389,-1.6988,-1.6864;4.3431,.7989,1.5616;5.015,.506,-.0254;3.34,2.9621,.7295;5.0887,2.9395,.5343;4.0451,2.6634,-.8552;-1.2295,2.9634,-.6318;-3.1373,2.4611,1.0869; 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 "WATER" 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:-2.9674,.0787,.6298;-.2127,.6905,-1.8663;-1.806,-.301,-.5451;1.6378,-1.9462,-.143;.4838,-1.751,.834;2.9209,-1.2322,.2731;-.8231,-2.3871,.3747;2.8794,.2788,.0745;-1.4842,-1.6934,-.8096;4.1704,.9691,.4946;4.1617,2.4636,.2116;-1.1038,.7761,-1.026;-1.6141,1.9834,-.395;-2.5913,1.7434,.4926;1.3531,-1.6027,-1.1412;1.8326,-3.0188,-.2345;.3241,-.6869,1.0344;.7626,-2.1909,1.7955;3.7573,-1.6351,-.3062;3.1444,-1.4618,1.321;-1.5285,-2.4235,1.2098;-.6517,-3.4279,.0861;2.0427,.7135,.6304;2.6784,.4934,-.98;-2.3976,-2.2195,-1.0918;-.8389,-1.6988,-1.6864;4.3431,.7989,1.5616;5.015,.506,-.0254;3.34,2.9621,.7295;5.0887,2.9395,.5343;4.0451,2.6634,-.8552;-1.2295,2.9634,-.6318;-3.1373,2.4611,1.0869; Epsilon 78.3550 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES Epsilon function type CPCM S O N C H 2.4900 1.5200 1.8900 1.8500 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.3s) GEPOL surface points 1270 GEPOL Volume 1742.9364 GEPOL Surface-area 912.4212 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.5s -958.85500142 1040.44833040 -1999.30333182 -3375.92048593 1376.61715412 -0.02371017 -1914.38137724 955.52637583 2.00348355 57.999965728625 57.999965728625 115.999931457250 -75.348993311257 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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138.4565 138.7399 138.9027 139.1025 139.7141 139.9321 140.0396 140.3935 140.5936 141.2884 141.4693 141.7116 142.0104 142.1546 142.9464 143.0347 143.7033 144.3920 144.7381 145.4022 145.7976 145.9235 146.0328 146.7776 146.8505 147.0882 147.5326 148.0139 148.7048 148.9404 149.2802 149.4924 150.2506 150.4192 151.1875 151.5890 151.8706 152.0831 152.5670 152.7689 152.9326 153.1648 153.3630 153.5445 153.9592 154.1638 154.5808 154.8546 155.0341 155.3263 155.5514 155.7819 156.0353 156.1605 157.1238 157.2481 157.5890 157.8919 158.2664 158.7396 158.9965 159.3204 159.4687 159.9278 160.4632 160.8717 161.3197 161.7797 162.5625 162.7652 165.0409 167.5369 170.8713 177.0231 177.6034 182.6762 186.6640 187.2769 188.9937 189.8453 190.0876 193.5654 195.9073 197.9750 207.1707 244.8989 260.0992 260.4528 553.0522 618.1491 636.9546 637.3892 638.7034 639.8154 640.5435 640.8055 642.1057 643.3226 644.1867 646.1884 895.8954 1200.6159 -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 0.118891 -0.567337 -0.068458 -0.112216 -0.115742 -0.144583 -0.150638 -0.087309 -0.095288 -0.088086 -0.278444 0.306379 -0.266478 -0.059516 0.060115 0.078072 0.057880 0.085034 0.073907 0.057805 0.088215 0.078516 0.048429 0.046580 0.135212 0.104851 0.055912 0.053020 0.076712 0.090912 0.078205 0.161348 0.178097 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 15.8811 8.5673 7.0685 6.1122 6.1157 6.1446 6.1506 6.0873 6.0953 6.0881 6.2784 5.6936 6.2665 6.0595 0.9399 0.9219 0.9421 0.9150 0.9261 0.9422 0.9118 0.9215 0.9516 0.9534 0.8648 0.8951 0.9441 0.9470 0.9233 0.9091 0.9218 0.8387 0.8219 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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