Orca 5.0.4 RELEASE 1 2 3 4 5 6 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 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 P O O O O O N C C C C C C C C C H H H H H H H H H H H H 1 2 3 3 3 3 3 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 265.1387609999999 AuxInfo=1/0/N:15,16,17,13,14,12,9,10,11,8,6,7,4,5,3,2,1/E:(2,3)(11,12)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,16.4,17.1/rA:29nS1P4OOOO1O1NC3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s6s7;;s3;s8s9;s9s10;s10;s11s13;s9;s4;s5;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:-2.4366,-1.497,1.1466;-2.3525,-.1015,-.1634;-1.0854,-.1304,-1.1749;-3.5412,-.0207,-1.2136;-2.2491,1.3926,.3689;4.5346,1.7866,.5612;4.9434,-.3051,.5008;4.191,.6363,.396;2.1852,-.8279,.351;.2088,.044,-.7411;2.8085,.384,.0347;.8623,-.9684,-.0611;.8409,1.2407,-1.0367;2.1518,1.4051,-.6428;2.8052,-1.9593,1.1153;-4.1148,-1.1943,-1.8055;-3.0609,1.8484,1.4612;.3411,-1.8905,.1569;.3242,2.024,-1.5736;2.6604,2.3293,-.8761;3.5074,-2.5232,.5022;3.3376,-1.6222,2.0032;2.0255,-2.6461,1.4388;-3.4204,-1.6488,-2.5101;-5.0057,-.8714,-2.3353;-4.3926,-1.9227,-1.0453;-2.9407,1.2061,2.3325;-4.1111,1.8837,1.1744;-2.7204,2.8507,1.703; 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 969 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 144 Dim 717 ENuc 1538.4580039285 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 5.971e-06 Time for diagonalization 0.296 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.152 sec Total time needed 0.453 sec 16 15 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 265.1387609999999 AuxInfo=1/0/N:15,16,17,13,14,12,9,10,11,8,6,7,4,5,3,2,1/E:(2,3)(11,12)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,16.4,17.1/rA:29nS1P4OOOO1O1NC3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s6s7;;s3;s8s9;s9s10;s10;s11s13;s9;s4;s5;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:-2.4366,-1.497,1.1466;-2.3525,-.1015,-.1634;-1.0854,-.1304,-1.1749;-3.5412,-.0207,-1.2136;-2.2491,1.3926,.3689;4.5346,1.7866,.5612;4.9434,-.3051,.5008;4.191,.6363,.396;2.1852,-.8279,.351;.2088,.044,-.7411;2.8085,.384,.0347;.8623,-.9684,-.0611;.841,1.2407,-1.0367;2.1518,1.4051,-.6428;2.8052,-1.9593,1.1153;-4.1148,-1.1943,-1.8055;-3.0609,1.8484,1.4612;.3411,-1.8906,.1569;.3242,2.024,-1.5736;2.6604,2.3293,-.8761;3.5074,-2.5232,.5022;3.3376,-1.6222,2.0032;2.0255,-2.6461,1.4388;-3.4204,-1.6488,-2.5101;-5.0057,-.8714,-2.3353;-4.3926,-1.9227,-1.0453;-2.9407,1.2061,2.3325;-4.1111,1.8837,1.1744;-2.7204,2.8507,1.703; 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" 265.1387609999999 AuxInfo=1/0/N:15,16,17,13,14,12,9,10,11,8,6,7,4,5,3,2,1/E:(2,3)(11,12)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,16.4,17.1/rA:29nS1P4OOOO1O1NC3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s6s7;;s3;s8s9;s9s10;s10;s11s13;s9;s4;s5;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:-2.4366,-1.497,1.1466;-2.3525,-.1015,-.1634;-1.0854,-.1304,-1.1749;-3.5412,-.0207,-1.2136;-2.2491,1.3926,.3689;4.5346,1.7866,.5612;4.9434,-.3051,.5008;4.191,.6363,.396;2.1852,-.8279,.351;.2088,.044,-.7411;2.8085,.384,.0347;.8623,-.9684,-.0611;.8409,1.2407,-1.0367;2.1518,1.4051,-.6428;2.8052,-1.9593,1.1153;-4.1148,-1.1943,-1.8055;-3.0609,1.8484,1.4612;.3411,-1.8905,.1569;.3242,2.024,-1.5736;2.6604,2.3293,-.8761;3.5074,-2.5232,.5022;3.3376,-1.6222,2.0032;2.0255,-2.6461,1.4388;-3.4204,-1.6488,-2.5101;-5.0057,-.8714,-2.3353;-4.3926,-1.9227,-1.0453;-2.9407,1.2061,2.3325;-4.1111,1.8837,1.1744;-2.7204,2.8507,1.703; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S P O N C H 2.4900 2.1200 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 1730 GEPOL Volume 1770.1749 GEPOL Surface-area 1002.0733 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -1520.70969890 1538.45800393 -3059.16770283 -5147.57673570 2088.40903286 -0.02527225 -3036.83656643 1516.12686753 2.00302272 72.000008577458 72.000008577458 144.000017154916 -108.019793833941 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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104.1487 104.3335 105.2996 105.6220 105.9676 106.1387 106.3515 106.3632 106.6937 107.0233 107.3538 107.5005 107.6705 107.8682 108.3401 108.7973 109.1281 109.4884 109.7995 110.5261 111.1153 111.2104 111.4899 111.7718 111.9218 112.4642 112.5886 112.6180 112.6809 113.2717 113.8506 113.9778 114.0622 114.1753 114.2995 115.0570 115.1965 116.0668 116.1194 116.3345 116.6191 116.8746 117.0763 117.1239 117.1472 117.5681 117.7100 118.2416 118.3828 118.4955 118.5244 119.3013 119.8636 120.1347 120.5548 121.2966 121.7365 122.9955 123.2352 124.1097 124.3336 124.9317 125.1650 125.4809 125.8928 126.1642 126.5774 126.9667 127.0427 127.4236 127.5542 128.0171 129.1055 129.7494 130.7546 131.0731 131.2871 131.4189 131.8696 132.3925 132.6588 132.8052 133.2565 133.6192 134.1038 134.3101 135.6592 136.4457 136.4939 136.6149 136.8147 137.3223 137.5557 137.6549 138.2373 138.8802 139.3514 139.4935 139.7889 140.3586 140.8611 141.1746 141.4747 141.9064 142.0140 142.3197 142.3796 142.7439 143.0582 143.2436 143.7229 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890.3550 1200.0804 1200.7201 1201.8749 1202.0149 1207.4828 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 S P O O O O O N C C C C C C C C C H H H H H H H H H H H H -0.444978 0.765014 -0.350721 -0.340779 -0.335089 -0.401681 -0.387461 0.549054 -0.056265 0.255122 0.055373 -0.107764 -0.176872 -0.105166 -0.215484 -0.110810 -0.112772 0.140196 0.155959 0.158204 0.111459 0.116916 0.096783 0.130368 0.131845 0.109590 0.111396 0.129045 0.129519 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 P O O O O O N C C C C C C C C C H H H H H H H H H H H H 16.4450 14.2350 8.3507 8.3408 8.3351 8.4017 8.3875 6.4509 6.0563 5.7449 5.9446 6.1078 6.1769 6.1052 6.2155 6.1108 6.1128 0.8598 0.8440 0.8418 0.8885 0.8831 0.9032 0.8696 0.8682 0.8904 0.8886 0.8710 0.8705 16.0000 15.0000 8.0000 8.0000 8.0000 8.0000 8.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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