Orca 5.0.2 RELEASE 1 2 3 11s6p2d1f 11s6p2d1f 5s2p1d 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 O O 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 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 140.0951 AuxInfo=1/0/N:10,8,6,4,3,5,7,9,11,1,2/CRV:9.3,11.1/rA:29nOO1CCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s1s2s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s1;/rC:-4.5741,-.8705,.4284;-2.9464,-2.3168,-.0453;.9863,-.2609,.7427;1.7527,.8747,.0742;-.5302,-.0956,.7333;3.2628,.7145,.1976;-1.1476,-.1332,-.6604;4.0492,1.8443,-.4541;-2.6644,-.0016,-.6476;5.554,1.673,-.3078;-3.3754,-1.1864,-.0587;1.2495,-1.2097,.2628;1.3214,-.3454,1.781;1.4854,.9394,-.985;1.4505,1.8273,.5233;-.9689,-.886,1.3485;-.7966,.8486,1.2197;3.5345,.6509,1.257;3.5637,-.2392,-.2495;-.8562,-1.0539,-1.1727;-.7514,.6852,-1.2639;3.7453,2.7987,-.0136;3.7887,1.903,-1.5152;-3.039,.0975,-1.6724;-2.9707,.9079,-.1281;6.1013,2.4879,-.7832;5.8926,.7407,-.7638;5.8493,1.649,.743;-5.0218,-1.6671,.7537; 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 737 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 88 Dim 593 ENuc 608.1175335611 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 4.602e-05 Time for diagonalization 0.118 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.059 sec Total time needed 0.179 sec 8 8 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 1 140.0951 AuxInfo=1/0/N:10,8,6,4,3,5,7,9,11,1,2/CRV:9.3,11.1/rA:29nOO1CCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s1s2s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s1;/rC:-4.5741,-.8705,.4284;-2.9464,-2.3168,-.0453;.9863,-.2609,.7427;1.7527,.8747,.0742;-.5302,-.0956,.7333;3.2628,.7145,.1976;-1.1476,-.1332,-.6604;4.0492,1.8443,-.4541;-2.6644,-.0016,-.6476;5.554,1.673,-.3078;-3.3754,-1.1864,-.0587;1.2495,-1.2097,.2628;1.3214,-.3454,1.781;1.4854,.9394,-.985;1.4505,1.8273,.5233;-.9689,-.886,1.3485;-.7966,.8486,1.2197;3.5345,.6509,1.257;3.5637,-.2392,-.2495;-.8562,-1.0539,-1.1727;-.7514,.6852,-1.2639;3.7453,2.7987,-.0136;3.7887,1.903,-1.5152;-3.039,.0975,-1.6724;-2.9707,.9079,-.1281;6.1013,2.4879,-.7832;5.8926,.7407,-.7638;5.8493,1.649,.743;-5.0218,-1.6671,.7537; 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" 140.0951 AuxInfo=1/0/N:10,8,6,4,3,5,7,9,11,1,2/CRV:9.3,11.1/rA:29nOO1CCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s1s2s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s1;/rC:-4.5741,-.8705,.4284;-2.9464,-2.3168,-.0453;.9863,-.2609,.7427;1.7527,.8747,.0742;-.5302,-.0956,.7333;3.2628,.7145,.1976;-1.1476,-.1332,-.6604;4.0492,1.8443,-.4541;-2.6644,-.0016,-.6476;5.554,1.673,-.3078;-3.3754,-1.1864,-.0587;1.2495,-1.2097,.2628;1.3214,-.3454,1.781;1.4854,.9394,-.985;1.4505,1.8273,.5233;-.9689,-.886,1.3485;-.7966,.8486,1.2197;3.5345,.6509,1.257;3.5637,-.2392,-.2495;-.8562,-1.0539,-1.1727;-.7514,.6852,-1.2639;3.7453,2.7987,-.0136;3.7887,1.903,-1.5152;-3.039,.0975,-1.6724;-2.9707,.9079,-.1281;6.1013,2.4879,-.7832;5.8926,.7407,-.7638;5.8493,1.649,.743;-5.0218,-1.6671,.7537; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O C H 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 1799 GEPOL Volume 1213.9781 GEPOL Surface-area 787.4112 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -504.35239562 608.11753356 -1112.46992918 -1889.34403863 776.87410945 -0.02089813 -1006.30443795 501.95204234 2.00478204 44.000102713195 44.000102713195 88.000205426390 -49.762436641867 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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146.7076 147.5792 147.9206 148.4398 148.9094 149.2775 149.8526 150.1548 150.9071 151.1210 151.4050 151.8433 152.1390 152.5801 153.0521 153.1725 153.3102 153.6000 153.9027 154.0425 154.2055 154.4002 154.4878 154.7900 154.9948 155.5946 155.6962 155.9754 156.4607 157.0768 157.4979 157.9798 158.4525 158.5118 158.7412 159.0601 159.2279 160.0447 160.2422 160.5648 161.2802 162.2945 165.9990 166.9009 170.6240 175.3559 175.4970 178.1486 178.9448 179.9570 181.7220 184.3474 185.8228 189.3057 189.5510 192.4786 196.0323 201.0704 204.7725 206.6065 636.2888 636.7559 637.8097 639.1421 639.8402 640.9312 641.6413 642.9758 646.0787 1196.7832 1198.2395 -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 O O 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 -0.313874 -0.485640 -0.123544 -0.108459 -0.149584 -0.118258 -0.110529 -0.075458 -0.140366 -0.282980 0.415396 0.064133 0.071654 0.060762 0.058203 0.079157 0.067282 0.056004 0.057456 0.066013 0.081082 0.053802 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1.0005 1.0006 0.9878 2.1724 1.9929 3.8915 3.8706 3.8946 3.8869 3.8576 3.8725 3.8695 3.9470 4.1684 1.0094 1.0102 1.0095 1.0096 1.0209 1.0091 1.0092 1.0077 1.0246 1.0157 1.0071 1.0075 1.0081 1.0215 1.0043 1.0005 1.0006 0.9878 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 1.2338 0.9232 1.9022 0.9297 0.9412 1.0097 1.0107 0.9409 1.0033 1.0054 0.9198 1.0107 1.0047 0.9440 1.0065 1.0014 0.9399 1.0026 1.0019 0.9402 1.0037 1.0032 0.9725 0.9644 0.9944 1.0010 0.9958 0.9959 0 10 0 28 1 10 2 3 2 4 2 11 2 12 3 5 3 13 3 14 4 6 4 15 4 16 5 7 5 17 5 18 6 8 6 19 6 20 7 9 7 21 7 22 8 10 8 23 8 24 9 25 9 26 9 27 -0.009489975 -504.361885591929 22.20296 -22.64887 -0.44590 9.41760 -8.49045 0.92715 -0.70731 0.68450 -0.02282 1.02906 2.61565