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 S O O N 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 1 2 2 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 222.19889999999992 AuxInfo=1/0/N:10,16,14,15,12,13,6,5,8,11,7,9,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,14.1/rA:29nSOO1NCCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s1;s2s5;s1;s2s7;s3s4s7;s8;s4;s11;s11;s12;s13;s14s15;s5;s5;s6;s6;s10;s10;s10;s4;s12;s13;s14;s15;s16;/rC:.9076,-1.3406,-.6927;2.9169,.3455,.9964;.6282,2.0753,-2.1631;-1.1305,.9345,-1.3694;1.7057,-1.7722,.8629;3.0395,-1.0713,.9567;1.0971,.4093,-.5477;2.0188,.9994,.2371;.1959,1.2176,-1.4017;2.1509,2.4743,.4415;-1.8641,.2158,-.4102;-1.5622,.2697,.9476;-2.961,-.5245,-.8404;-2.3262,-.4498,1.8531;-3.734,-1.2224,.0745;-3.4141,-1.1991,1.4251;1.8643,-2.8498,.8636;1.0567,-1.5195,1.7033;3.5447,-1.343,1.8834;3.6797,-1.363,.1218;2.3619,2.6809,1.4907;1.2567,3.0253,.1673;2.9825,2.872,-.1431;-1.6706,1.3546,-2.1143;-.7392,.8737,1.3042;-3.2058,-.5589,-1.8948;-2.0775,-.4071,2.9054;-4.5851,-1.7927,-.2736;-4.0124,-1.7504,2.1379; 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 929 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 124 Dim 689 ENuc 1231.8882118217 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 7.260e-06 Time for diagonalization 0.156 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.123 sec Total time needed 0.281 sec 16 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 222.19889999999992 AuxInfo=1/0/N:10,16,14,15,12,13,6,5,8,11,7,9,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,14.1/rA:29nSOO1NCCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s1;s2s5;s1;s2s7;s3s4s7;s8;s4;s11;s11;s12;s13;s14s15;s5;s5;s6;s6;s10;s10;s10;s4;s12;s13;s14;s15;s16;/rC:.9076,-1.3406,-.6927;2.9169,.3455,.9964;.6282,2.0753,-2.1631;-1.1305,.9345,-1.3694;1.7057,-1.7722,.8629;3.0395,-1.0713,.9567;1.097,.4093,-.5477;2.0188,.9994,.2371;.1959,1.2176,-1.4017;2.1509,2.4743,.4415;-1.8641,.2158,-.4102;-1.5622,.2697,.9476;-2.961,-.5245,-.8404;-2.3262,-.4498,1.8531;-3.734,-1.2224,.0745;-3.4141,-1.1991,1.4251;1.8643,-2.8498,.8636;1.0567,-1.5195,1.7033;3.5447,-1.343,1.8834;3.6797,-1.363,.1218;2.3619,2.6809,1.4907;1.2567,3.0253,.1673;2.9825,2.872,-.1431;-1.6706,1.3546,-2.1143;-.7392,.8737,1.3042;-3.2058,-.5589,-1.8948;-2.0775,-.4071,2.9054;-4.5851,-1.7927,-.2736;-4.0124,-1.7504,2.1379; 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" 222.19889999999992 AuxInfo=1/0/N:10,16,14,15,12,13,6,5,8,11,7,9,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,14.1/rA:29nSOO1NCCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s1;s2s5;s1;s2s7;s3s4s7;s8;s4;s11;s11;s12;s13;s14s15;s5;s5;s6;s6;s10;s10;s10;s4;s12;s13;s14;s15;s16;/rC:.9076,-1.3406,-.6927;2.9169,.3455,.9964;.6282,2.0753,-2.1631;-1.1305,.9345,-1.3694;1.7057,-1.7722,.8629;3.0395,-1.0713,.9567;1.0971,.4093,-.5477;2.0188,.9994,.2371;.1959,1.2176,-1.4017;2.1509,2.4743,.4415;-1.8641,.2158,-.4102;-1.5622,.2697,.9476;-2.961,-.5245,-.8404;-2.3262,-.4498,1.8531;-3.734,-1.2224,.0745;-3.4141,-1.1991,1.4251;1.8643,-2.8498,.8636;1.0567,-1.5195,1.7033;3.5447,-1.343,1.8834;3.6797,-1.363,.1218;2.3619,2.6809,1.4907;1.2567,3.0253,.1673;2.9825,2.872,-.1431;-1.6706,1.3546,-2.1143;-.7392,.8737,1.3042;-3.2058,-.5589,-1.8948;-2.0775,-.4071,2.9054;-4.5851,-1.7927,-.2736;-4.0124,-1.7504,2.1379; 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! ( 0.2s) GEPOL surface points 996 GEPOL Volume 1694.3319 GEPOL Surface-area 867.3715 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -1068.57162897 1231.88821182 -2300.45984079 -3908.75853488 1608.29869409 -0.03279189 -2133.58303371 1065.01140474 2.00334290 61.999927047370 61.999927047370 123.999854094741 -83.993603654516 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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115.0627 115.2541 115.5963 115.7532 116.0513 116.3691 116.6016 116.7540 117.2494 117.4772 117.8127 117.8283 118.2512 118.8969 119.0202 119.1904 119.3447 119.4943 119.8246 120.0403 120.4646 120.7269 120.8904 121.2946 121.7674 122.0116 122.2066 122.4705 122.5868 123.4623 123.8373 124.2167 125.2044 125.8057 126.2651 126.6255 126.7575 127.1652 128.1182 128.4121 129.0026 129.0210 129.4714 129.8194 130.1710 130.3982 130.6812 130.8786 131.0013 131.3171 131.8057 132.0004 132.1904 132.8584 132.9227 133.1999 133.3010 133.6194 134.2826 134.8856 134.9624 135.2938 136.0061 136.7754 137.6501 137.9932 138.2609 138.6555 138.9617 139.1974 140.3844 141.0580 141.6177 141.7829 142.4621 143.0722 143.5611 144.1155 144.3743 144.6124 144.8813 145.2834 145.6283 146.1347 146.7783 146.9909 147.7415 148.0541 148.5053 148.6914 149.4252 149.5676 149.9330 150.1356 150.7499 150.8603 151.0114 151.4778 151.7256 152.2047 152.8716 153.2578 153.9163 154.1588 155.1870 155.5996 155.8190 156.0830 157.0603 157.3760 157.6239 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C C C C C C C H H H H H H H H H H H H H 16.1051 8.3227 8.5124 7.1320 6.1231 5.9577 6.0988 5.7999 5.7110 6.2654 5.8124 6.2049 6.2181 6.1487 6.1422 6.1725 0.8749 0.8963 0.8916 0.8972 0.8959 0.9056 0.8831 0.8230 0.8386 0.8541 0.8381 0.8380 0.8365 16.0000 8.0000 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 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 -0.1051 -0.3227 -0.5124 -0.1320 -0.1231 0.0423 -0.0988 0.2001 0.2890 -0.2654 0.1876 -0.2049 -0.2181 -0.1487 -0.1422 -0.1725 0.1251 0.1037 0.1084 0.1028 0.1041 0.0944 0.1169 0.1770 0.1614 0.1459 0.1619 0.1620 0.1635 2.2842 2.1165 1.9806 3.1458 3.9429 3.8597 3.7089 3.8724 4.2152 3.9520 3.6324 3.9090 3.9909 3.8901 3.9049 3.8844 1.0104 1.0183 0.9931 1.0051 1.0095 1.0114 0.9983 1.0146 0.9936 1.0066 0.9907 0.9883 0.9878 2.2842 2.1165 1.9806 3.1458 3.9429 3.8597 3.7089 3.8724 4.2152 3.9520 3.6324 3.9090 3.9909 3.8901 3.9049 3.8844 1.0104 1.0183 0.9931 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