Orca 5.0.2 RELEASE 1 2 3 4 5 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s5p3d1f 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 S S P O O O O C C C C C C H H H H H H H H H H H H H H H 1 1 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 231.1655609999999 AuxInfo=1/0/N:11,12,13,10,9,8,7,6,4,5,3,2,1/E:(2,3)(9,10)/CRV:7.1,8.1,11.4,13.3/rA:28nS3SP4OOO1O1CCCCCCHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s1;s3;s1;s2s8;s1;s10;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:-2.5467,.3621,.0935;.461,-.6797,-.7301;2.2312,.3622,-.4798;3.016,-.2852,.7463;1.8961,1.7453,.2308;-2.2414,1.6017,.918;2.9245,.4129,-1.7876;-1.6821,-.9984,.937;-.1943,-.7241,.9815;-4.2444,-.1242,.5102;-4.6748,-1.3968,-.193;3.6662,-1.5523,.5888;1.0318,2.6959,-.4057;-2.069,-1.071,1.956;-1.9069,-1.9283,.4129;.0057,.2195,1.4864;.3018,-1.52,1.5338;-4.3151,-.2009,1.5966;-4.8537,.7225,.1887;-5.7402,-1.5537,-.0285;-4.5153,-1.3402,-1.27;-4.154,-2.2748,.1858;2.9464,-2.3377,.3566;4.1417,-1.7762,1.5396;4.4245,-1.5124,-.1919;1.1659,3.6385,.118;-.0085,2.3859,-.3191;1.2881,2.8348,-1.4557; 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 808 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 130 Dim 646 ENuc 1297.0586056820 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 2.089e-04 Time for diagonalization 0.142 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.072 sec Total time needed 0.216 sec 16 16 15 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 231.1655609999999 AuxInfo=1/0/N:11,12,13,10,9,8,7,6,4,5,3,2,1/E:(2,3)(9,10)/CRV:7.1,8.1,11.4,13.3/rA:28nS3SP4OOO1O1CCCCCCHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s1;s3;s1;s2s8;s1;s10;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:-2.5467,.3621,.0935;.461,-.6797,-.7301;2.2312,.3622,-.4798;3.016,-.2852,.7463;1.8961,1.7453,.2308;-2.2414,1.6017,.918;2.9245,.4129,-1.7876;-1.6821,-.9984,.937;-.1943,-.7241,.9815;-4.2445,-.1242,.5102;-4.6748,-1.3968,-.193;3.6662,-1.5523,.5888;1.0318,2.6959,-.4057;-2.069,-1.071,1.956;-1.9069,-1.9283,.4129;.0057,.2195,1.4864;.3018,-1.52,1.5338;-4.3151,-.2009,1.5966;-4.8537,.7225,.1887;-5.7402,-1.5537,-.0285;-4.5153,-1.3402,-1.27;-4.154,-2.2748,.1858;2.9464,-2.3377,.3566;4.1417,-1.7762,1.5396;4.4245,-1.5124,-.1919;1.1659,3.6385,.118;-.0085,2.3859,-.3191;1.2881,2.8348,-1.4557; 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" 231.1655609999999 AuxInfo=1/0/N:11,12,13,10,9,8,7,6,4,5,3,2,1/E:(2,3)(9,10)/CRV:7.1,8.1,11.4,13.3/rA:28nS3SP4OOO1O1CCCCCCHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s1;s3;s1;s2s8;s1;s10;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:-2.5467,.3621,.0935;.461,-.6797,-.7301;2.2312,.3622,-.4798;3.016,-.2852,.7463;1.8961,1.7453,.2308;-2.2414,1.6017,.918;2.9245,.4129,-1.7876;-1.6821,-.9984,.937;-.1943,-.7241,.9815;-4.2444,-.1242,.5102;-4.6748,-1.3968,-.193;3.6662,-1.5523,.5888;1.0318,2.6959,-.4057;-2.069,-1.071,1.956;-1.9069,-1.9283,.4129;.0057,.2195,1.4864;.3018,-1.52,1.5338;-4.3151,-.2009,1.5966;-4.8537,.7225,.1887;-5.7402,-1.5537,-.0285;-4.5153,-1.3402,-1.27;-4.154,-2.2748,.1858;2.9464,-2.3377,.3566;4.1417,-1.7762,1.5396;4.4245,-1.5124,-.1919;1.1659,3.6385,.118;-.0085,2.3859,-.3191;1.2881,2.8348,-1.4557; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S P O C H 2.4900 2.1200 1.5200 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 1647 GEPOL Volume 1636.2865 GEPOL Surface-area 902.1172 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -1676.50193615 1297.05860568 -2973.56054184 -4889.65635300 1916.09581117 -0.04946586 -3348.38809276 1671.88615661 2.00276082 65.000081860691 65.000081860691 130.000163721382 -105.497397207522 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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152.8228 153.0298 153.3123 154.0045 154.4912 154.9221 155.0787 155.7708 155.9734 156.1605 156.3146 157.6115 157.9978 158.8240 160.3137 161.6790 163.7982 164.0769 166.2392 167.1130 168.2609 170.9161 173.2193 175.0169 175.5059 175.8394 176.6306 177.2687 180.7875 182.3808 182.8961 183.6335 184.8843 185.0447 185.3475 186.5684 187.6047 187.8386 188.1095 188.4530 189.5803 190.1320 190.7633 190.8379 191.3473 191.6874 192.4572 193.5387 195.3708 196.5324 196.9879 199.0191 201.4081 201.9450 209.8979 213.9010 230.8396 237.5250 247.8169 252.6815 255.2558 259.8851 261.7315 264.0175 458.6963 529.7927 563.0971 633.0008 635.2718 637.6142 642.2507 642.6647 645.8254 1189.9283 1193.1046 1197.8169 1202.2896 -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 S S P O O O O C C C C C C H H H H H H H H H H H H H H H 0.477142 -0.186249 0.839497 -0.346527 -0.341627 -0.699653 -0.640865 -0.180207 -0.111168 -0.091669 -0.282158 -0.108826 -0.106591 0.139891 0.131767 0.121821 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