Orca 5.0.2 RELEASE 1 2 3 4 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 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 O O N N 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 H 1 1 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 168.10849999999994 AuxInfo=1/0/N:13,8,9,11,5,7,6,10,12,4,3,2,1/E:(2,3)/CRV:9.3,12.1/rA:33nOO1NNCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s4s5;s3;s3;s1;s10;s1s2s4;s11;s5;s5;s6;s6;s7;s7;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s13;s13;s13;/rC:-2.1793,.6834,1.1085;-1.5531,1.6185,-.8557;3.346,-1.1405,-.399;-.1057,1.4089,.8804;1.7988,.8124,-.6262;2.4108,-.2504,.2741;1.0596,1.8854,.1645;2.682,-1.9392,-1.4108;3.9601,-2.0162,.579;-3.4976,.3869,.6323;-3.6299,-1.0659,.2214;-1.2947,1.2519,.2782;-2.7534,-1.4841,-.95;2.5908,1.3088,-1.1925;1.1164,.3713,-1.3569;1.6079,-.8254,.7665;2.9584,.2544,1.0755;1.7316,2.3298,.8994;.7554,2.6926,-.5004;.0359,.9602,1.7723;1.8555,-2.5468,-1.0104;3.3978,-2.6199,-1.8733;2.2782,-1.3131,-2.2057;3.2379,-2.6621,1.1013;4.4855,-1.4304,1.3347;4.6937,-2.6642,.0978;-3.7725,1.0534,-.186;-4.1625,.601,1.469;-3.4297,-1.7067,1.084;-4.6816,-1.2196,-.0337;-1.6903,-1.4283,-.7098;-2.9613,-2.5173,-1.229;-2.9339,-.8645,-1.8293; 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 functions 857 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 104 Dim 683 ENuc 861.4641466583 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-07 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR 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 SHARK and LIBINT hybrid scheme 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 9.289e-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 0.087 sec Total time needed 0.261 sec 8 8 7 7 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 1 168.10849999999994 AuxInfo=1/0/N:13,8,9,11,5,7,6,10,12,4,3,2,1/E:(2,3)/CRV:9.3,12.1/rA:33nOO1NNCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s4s5;s3;s3;s1;s10;s1s2s4;s11;s5;s5;s6;s6;s7;s7;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s13;s13;s13;/rC:-2.1793,.6834,1.1085;-1.5531,1.6185,-.8557;3.346,-1.1405,-.399;-.1057,1.4089,.8804;1.7988,.8124,-.6262;2.4108,-.2504,.2741;1.0596,1.8854,.1645;2.682,-1.9392,-1.4108;3.9601,-2.0162,.579;-3.4976,.3869,.6323;-3.6299,-1.0659,.2214;-1.2947,1.2519,.2782;-2.7534,-1.4841,-.95;2.5908,1.3088,-1.1925;1.1164,.3713,-1.3569;1.6079,-.8254,.7665;2.9584,.2544,1.0755;1.7316,2.3298,.8994;.7554,2.6926,-.5004;.0359,.9602,1.7723;1.8555,-2.5468,-1.0104;3.3978,-2.6199,-1.8733;2.2782,-1.3131,-2.2057;3.2379,-2.6621,1.1013;4.4855,-1.4304,1.3347;4.6937,-2.6642,.0978;-3.7725,1.0534,-.186;-4.1625,.601,1.469;-3.4297,-1.7067,1.084;-4.6816,-1.2196,-.0337;-1.6903,-1.4283,-.7098;-2.9613,-2.5173,-1.229;-2.9339,-.8645,-1.8293; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX DEFGRID2 scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 168.10849999999994 AuxInfo=1/0/N:13,8,9,11,5,7,6,10,12,4,3,2,1/E:(2,3)/CRV:9.3,12.1/rA:33nOO1NNCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s4s5;s3;s3;s1;s10;s1s2s4;s11;s5;s5;s6;s6;s7;s7;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s13;s13;s13;/rC:-2.1793,.6834,1.1085;-1.5531,1.6185,-.8557;3.346,-1.1405,-.399;-.1057,1.4089,.8804;1.7988,.8124,-.6262;2.4108,-.2504,.2741;1.0596,1.8854,.1645;2.682,-1.9392,-1.4108;3.9601,-2.0162,.579;-3.4976,.3869,.6323;-3.6299,-1.0659,.2214;-1.2947,1.2519,.2782;-2.7534,-1.4841,-.95;2.5908,1.3088,-1.1925;1.1164,.3713,-1.3569;1.6079,-.8254,.7665;2.9584,.2544,1.0755;1.7316,2.3298,.8994;.7554,2.6926,-.5004;.0359,.9602,1.7723;1.8555,-2.5468,-1.0104;3.3978,-2.6199,-1.8733;2.2782,-1.3131,-2.2057;3.2379,-2.6621,1.1013;4.4855,-1.4304,1.3347;4.6937,-2.6642,.0978;-3.7725,1.0534,-.186;-4.1625,.601,1.469;-3.4297,-1.7067,1.084;-4.6816,-1.2196,-.0337;-1.6903,-1.4283,-.7098;-2.9613,-2.5173,-1.229;-2.9339,-.8645,-1.8293; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O N C H 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! ( 0.0s) GEPOL surface points 2014 GEPOL Volume 1429.1407 GEPOL Surface-area 897.1436 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -615.05940630 861.46414666 -1476.52355296 -2544.70587588 1068.18232292 -0.02716033 -1227.26104108 612.20163478 2.00466802 51.999885487508 51.999885487508 103.999770975015 -59.909377669839 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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123.6601 124.1108 124.9292 125.0447 125.4663 125.7404 126.1537 126.6650 127.5706 127.9188 128.2142 128.5297 128.6142 128.7312 129.0936 129.6349 129.9900 130.2061 130.4558 131.0424 131.3714 131.9115 132.3265 132.6920 133.2226 133.4780 133.7611 134.1294 134.4151 134.8066 135.1387 135.3322 135.5909 135.9117 136.3406 136.5154 136.5346 137.1469 137.4580 137.8559 137.9697 138.2080 139.0157 139.4505 139.5104 139.8876 140.3510 140.9855 141.2167 141.5228 141.7362 141.9737 142.6793 143.3174 143.4240 143.6166 144.1809 144.5449 144.7729 144.8226 145.3177 145.6343 145.7938 146.1151 146.6322 146.9390 147.0733 147.3609 147.9497 148.3596 148.5321 148.9006 149.0749 149.2125 149.2953 149.6374 149.8703 150.2357 150.4959 150.6931 151.4095 151.5514 151.6350 152.2323 152.3624 152.7444 153.0462 153.1307 153.4423 153.8833 153.9776 154.3240 154.5170 154.9190 155.2170 155.4959 155.7075 155.8211 155.8786 156.4181 157.1113 157.2930 157.4194 157.7183 158.2788 158.5957 158.8197 159.0154 159.1987 159.3722 159.5616 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