Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 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 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.0272,-1.8065,-.0889;-1.392,-1.8226,-.356;.2185,-1.07,1.0828;.4667,-3.0926,.0623;.6638,-1.1773,-1.2534;1.6992,-1.1765,-1.2007;.344,-.2108,-1.522;1.1934,1.9533,1.3796;-3.4659,.7651,-2.432;2.9846,1.4692,.4258;-.0942,1.095,-1.9154;-1.0665,1.0062,-2.0043;3.1714,-1.1112,-1.132;3.4386,-1.6532,-.3802;.0152,1.6822,-1.1287;3.3485,-.1721,-.8536;-2.8356,.7187,-1.702;-2.815,-.2124,-1.4475;1.9555,1.5132,1.8178;1.6802,.5932,1.8872;3.4949,1.4267,-.4173;2.9356,1.8891,-1.0512;-.0585,2.5953,.337;-.0032,3.5437,.177;-1.0056,2.4145,.5951;-2.5813,2.0124,.8775;-2.819,1.634,.0153;-2.5461,1.2421,1.4822;-2.402,-.2277,2.5061;-1.4989,-.4995,2.2863;-2.9579,-.8565,2.028; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1081.1319132380 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 1 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-05 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 COSX micro iterations for RIJONX calc 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 SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.994e-02 Time for diagonalization 0.015 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.026 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.0272,-1.8065,-.0889;-1.392,-1.8226,-.356;.2185,-1.07,1.0828;.4667,-3.0926,.0623;.6638,-1.1773,-1.2534;1.6992,-1.1765,-1.2007;.344,-.2108,-1.522;1.1934,1.9533,1.3796;-3.4659,.7651,-2.432;2.9846,1.4692,.4258;-.0942,1.095,-1.9154;-1.0665,1.0062,-2.0043;3.1714,-1.1112,-1.132;3.4386,-1.6532,-.3802;.0152,1.6822,-1.1287;3.3485,-.1721,-.8536;-2.8356,.7187,-1.702;-2.815,-.2124,-1.4475;1.9555,1.5132,1.8178;1.6802,.5932,1.8872;3.4949,1.4267,-.4173;2.9356,1.8891,-1.0512;-.0585,2.5953,.337;-.0032,3.5437,.177;-1.0056,2.4145,.5951;-2.5813,2.0124,.8775;-2.819,1.634,.0153;-2.5461,1.2421,1.4822;-2.402,-.2277,2.5061;-1.4989,-.4995,2.2863;-2.9579,-.8565,2.028; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 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 2207 GEPOL Volume 1387.4517 GEPOL Surface-area 1025.7323 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60277798 1081.13191324 -2091.73469122 -3554.00578643 1462.27109522 -0.08631341 -2014.89345020 1004.29067222 2.00628514 60.999973490721 60.999973490721 121.999946981443 -64.257533500907 -5.528558859333 -69.786092360240 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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 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 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 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 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 -681.8043 -681.7159 -681.6014 -531.0370 -530.8014 -530.5011 -530.4850 -530.4333 -530.4043 -530.1726 -530.1119 -530.0408 -192.2784 -35.7333 -34.4374 -34.3932 -31.3856 -30.7771 -30.5454 -30.5175 -30.4157 -30.1152 -30.0608 -29.8099 -29.6603 -17.7024 -17.2571 -16.4784 -16.2592 -16.2334 -16.1318 -16.0538 -16.0250 -15.8744 -15.8703 -15.8255 -15.3330 -15.0445 -13.6380 -13.4040 -13.0989 -13.0099 -12.9284 -12.7400 -12.5803 -12.3281 -12.3148 -12.1648 -12.1157 -11.9715 -11.6003 -11.5926 -11.3433 -10.5561 -10.4116 -10.3001 -10.2377 -10.2172 -10.0758 -9.9905 -9.9265 2.5650 3.4160 3.9474 4.2724 5.0002 5.1999 5.8359 6.1477 6.3409 6.6917 7.1649 7.5023 7.9865 8.3163 8.4158 8.6453 9.0305 9.3742 9.4622 9.8738 10.2700 10.6530 11.7032 12.7860 13.8591 14.8938 21.3580 22.2967 22.6478 23.0235 23.1226 23.3291 23.6167 23.9334 24.1822 24.5189 25.1194 25.2256 25.5116 25.6850 26.1527 26.2811 26.4875 26.8076 27.1628 27.5922 27.7726 27.8619 28.3334 28.6948 28.9497 29.3162 29.4902 29.9192 30.3756 30.4467 30.8674 31.0865 31.2936 31.5600 31.7731 32.1130 32.1848 32.3870 32.5685 32.7185 32.8507 33.2900 33.5984 33.7761 34.0198 34.4940 34.7479 34.9504 35.2418 35.7945 36.1118 36.4822 36.9580 37.2723 37.3411 38.3737 39.1205 39.3116 40.0494 40.5200 42.0698 42.1949 45.2392 45.9037 46.3106 47.1314 47.5392 47.6947 47.8854 47.9144 48.0455 48.0904 48.1268 48.1747 48.2166 48.2844 48.3716 48.4005 48.4771 48.5254 48.5936 48.6751 48.7510 48.8196 48.8798 48.9584 49.0604 49.2607 49.3002 49.5425 50.0301 50.8615 51.1576 51.9259 52.4622 52.5717 52.9648 53.2798 53.7630 53.9287 54.3953 54.7492 55.1674 56.5389 60.7920 65.0754 65.5557 66.8886 67.1397 68.1162 68.5298 68.7835 69.0161 69.4176 69.7648 69.9778 70.4246 72.5029 72.6367 74.3174 74.6858 74.9612 75.0796 75.2759 75.8307 77.2267 80.7050 82.5768 88.1018 88.9230 89.0336 270.3616 686.6521 689.0662 689.8256 692.2976 693.0857 694.8218 696.1794 696.9046 699.0198 890.2340 891.2094 899.1530 -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 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.705317 -0.396181 -0.405783 -0.390009 -0.817821 0.526070 0.526491 0.465521 0.482685 0.461020 -0.933229 0.469251 -0.908108 0.474293 0.474873 0.475150 -0.857063 0.474565 -0.915359 0.453971 -0.911853 0.460695 -0.899346 0.472515 0.476342 -0.931726 0.455370 0.457467 -0.880404 0.467299 0.467989 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 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 4.2947 9.3962 9.4058 9.3900 8.8178 0.4739 0.4735 0.5345 0.5173 0.5390 8.9332 0.5307 8.9081 0.5257 0.5251 0.5248 8.8571 0.5254 8.9154 0.5460 8.9119 0.5393 8.8993 0.5275 0.5237 8.9317 0.5446 0.5425 8.8804 0.5327 0.5320 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7053 -0.3962 -0.4058 -0.3900 -0.8178 0.5261 0.5265 0.4655 0.4827 0.4610 -0.9332 0.4693 -0.9081 0.4743 0.4749 0.4752 -0.8571 0.4746 -0.9154 0.4540 -0.9119 0.4607 -0.8993 0.4725 0.4763 -0.9317 0.4554 0.4575 -0.8804 0.4673 0.4680 3.6609 1.0039 1.0031 1.0091 1.8117 0.7444 0.7414 0.8054 0.7526 0.8157 1.6422 0.8014 1.6617 0.7606 0.7998 0.8018 1.7350 0.7683 1.6328 0.7905 1.6370 0.7732 1.6984 0.7613 0.7994 1.6185 0.8088 0.8156 1.6695 0.7852 0.7671 3.6609 1.0039 1.0031 1.0091 1.8117 0.7444 0.7414 0.8054 0.7526 0.8157 1.6422 0.8014 1.6617 0.7606 0.7998 0.8018 1.7350 0.7683 1.6328 0.7905 1.6370 0.7732 1.6984 0.7613 0.7994 1.6185 0.8088 0.8156 1.6695 0.7852 0.7671 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 0.0000 0.0000 0.9391 0.8870 0.9779 0.7796 0.4992 0.4765 0.2378 0.2593 0.6699 0.1341 0.7509 0.1656 0.6500 0.6731 0.6446 0.1264 0.7589 0.6185 0.1518 0.1812 0.7393 0.7609 0.7708 0.7593 0.6071 0.1885 0.7112 0.6747 0.1426 0.7338 0.7647 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 7 22 8 16 9 18 9 20 10 11 10 14 11 16 12 13 12 15 14 22 15 20 16 17 18 19 20 21 22 23 22 24 24 25 25 26 25 27 27 28 28 29 28 30 -0.013092526 -1010.511858461195 -0.20674 -1.87400 -2.08074 20.19312 -18.58910 1.60402 -2.20523 0.66466 -1.54056 3.04560 7.74130 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 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 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.0262,-1.8047,-.091;-1.3921,-1.8206,-.3562;.2206,-1.0648,1.0785;.465,-3.0916,.0637;.6653,-1.1769,-1.2559;1.7011,-1.1758,-1.2025;.3446,-.2099,-1.5237;1.1938,1.9505,1.3761;-3.4633,.7666,-2.427;2.9834,1.4669,.4273;-.0962,1.0953,-1.915;-1.0677,1.0053,-2.0034;3.1719,-1.1118,-1.1298;3.4403,-1.6527,-.3781;.0125,1.683,-1.1291;3.3501,-.1721,-.8544;-2.8329,.7155,-1.7;-2.816,-.2146,-1.4482;1.9535,1.5134,1.8173;1.6798,.5931,1.8873;3.4952,1.4239,-.4143;2.9376,1.8844,-1.0505;-.0606,2.5955,.3391;-.0039,3.5431,.1769;-1.0066,2.4178,.5978;-2.5839,2.012,.8764;-2.8223,1.6321,.0155;-2.5455,1.2421,1.4813;-2.3969,-.2265,2.5059;-1.5016,-.5004,2.2748;-2.9575,-.8531,2.0357; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1081.5368490369 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 1 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-05 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 COSX micro iterations for RIJONX calc 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 SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.994e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.025 sec Total time needed 0.042 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.0262,-1.8047,-.091;-1.3921,-1.8206,-.3562;.2206,-1.0648,1.0785;.465,-3.0916,.0637;.6653,-1.1769,-1.2559;1.7011,-1.1758,-1.2025;.3446,-.2099,-1.5237;1.1938,1.9505,1.3761;-3.4633,.7666,-2.427;2.9834,1.4669,.4273;-.0962,1.0953,-1.915;-1.0677,1.0053,-2.0034;3.1719,-1.1118,-1.1298;3.4403,-1.6527,-.3781;.0125,1.683,-1.1291;3.3501,-.1721,-.8544;-2.8329,.7155,-1.7;-2.816,-.2146,-1.4482;1.9535,1.5134,1.8173;1.6798,.5931,1.8873;3.4952,1.4239,-.4143;2.9376,1.8844,-1.0505;-.0606,2.5955,.3391;-.0039,3.5431,.1769;-1.0066,2.4178,.5978;-2.5839,2.012,.8764;-2.8223,1.6321,.0155;-2.5455,1.2421,1.4813;-2.3969,-.2265,2.5059;-1.5016,-.5004,2.2748;-2.9575,-.8531,2.0357; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 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 2203 GEPOL Volume 1386.6138 GEPOL Surface-area 1024.9280 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1010.60286288 1081.53684904 -2092.13971192 -3554.81194302 1462.67223110 -0.08621086 -2014.92929500 1004.32643212 2.00624939 60.999970546366 60.999970546366 121.999941092732 -64.261964540025 -5.528929984858 -69.790894524882 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 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-16.0703 -16.0421 -15.8812 -15.8779 -15.8350 -15.3342 -15.0419 -13.6454 -13.4101 -13.1011 -13.0123 -12.9299 -12.7461 -12.5865 -12.3373 -12.3160 -12.1676 -12.1163 -11.9699 -11.6044 -11.5927 -11.3423 -10.5640 -10.4134 -10.3042 -10.2463 -10.2249 -10.0765 -9.9894 -9.9302 2.5755 3.4260 3.9683 4.2778 5.0093 5.2046 5.8478 6.1641 6.3516 6.7066 7.1704 7.5086 8.0020 8.3242 8.4233 8.6608 9.0445 9.3862 9.4740 9.8894 10.2734 10.6556 11.7080 12.7776 13.8513 14.8927 21.3587 22.2998 22.6465 23.0195 23.1213 23.3297 23.6157 23.9339 24.1831 24.5131 25.1272 25.2268 25.5157 25.6873 26.1697 26.2863 26.4960 26.8284 27.1633 27.6052 27.7832 27.8690 28.3285 28.6984 28.9450 29.3245 29.5052 29.9194 30.3870 30.4648 30.8765 31.1080 31.3041 31.5609 31.7773 32.1166 32.1937 32.3945 32.5695 32.7231 32.8531 33.2898 33.6114 33.7810 34.0231 34.4975 34.7475 34.9507 35.2348 35.8046 36.1132 36.4838 36.9593 37.2757 37.3399 38.3809 39.1185 39.3229 40.0578 40.5317 42.0622 42.2056 45.2412 45.8966 46.3191 47.1505 47.5312 47.6777 47.8766 47.9018 48.0381 48.0840 48.1238 48.1609 48.2043 48.2788 48.3685 48.3971 48.4696 48.5111 48.5855 48.6712 48.7471 48.8183 48.8815 48.9525 49.0528 49.2608 49.3016 49.5460 50.0337 50.8696 51.1533 51.9385 52.4538 52.5783 52.9718 53.2866 53.7665 53.9282 54.4031 54.7509 55.1555 56.5464 60.7988 65.1367 65.6853 66.8569 67.1449 68.1585 68.5486 68.7810 69.0250 69.4210 69.7915 69.9796 70.4489 72.6471 72.7221 74.3628 74.7361 75.0202 75.1007 75.3160 75.8445 77.2403 80.6978 82.5934 88.0947 88.9223 89.0172 270.3491 686.6770 689.0970 689.8680 692.3106 693.1083 694.8323 696.1946 696.9016 699.0216 890.2214 891.2072 899.1503 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 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.705807 -0.396691 -0.405952 -0.390068 -0.817855 0.526238 0.526613 0.465620 0.482653 0.461144 -0.933304 0.469570 -0.908288 0.474358 0.474839 0.475342 -0.857115 0.474713 -0.915519 0.454085 -0.911914 0.460770 -0.899297 0.472529 0.476323 -0.931914 0.455359 0.457493 -0.880825 0.467347 0.467939 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 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 4.2942 9.3967 9.4060 9.3901 8.8179 0.4738 0.4734 0.5344 0.5173 0.5389 8.9333 0.5304 8.9083 0.5256 0.5252 0.5247 8.8571 0.5253 8.9155 0.5459 8.9119 0.5392 8.8993 0.5275 0.5237 8.9319 0.5446 0.5425 8.8808 0.5327 0.5321 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7058 -0.3967 -0.4060 -0.3901 -0.8179 0.5262 0.5266 0.4656 0.4827 0.4611 -0.9333 0.4696 -0.9083 0.4744 0.4748 0.4753 -0.8571 0.4747 -0.9155 0.4541 -0.9119 0.4608 -0.8993 0.4725 0.4763 -0.9319 0.4554 0.4575 -0.8808 0.4673 0.4679 3.6603 1.0033 1.0029 1.0093 1.8119 0.7441 0.7412 0.8055 0.7525 0.8157 1.6421 0.8012 1.6615 0.7605 0.7999 0.8017 1.7351 0.7682 1.6326 0.7905 1.6370 0.7731 1.6983 0.7612 0.7995 1.6182 0.8088 0.8154 1.6691 0.7854 0.7670 3.6603 1.0033 1.0029 1.0093 1.8119 0.7441 0.7412 0.8055 0.7525 0.8157 1.6421 0.8012 1.6615 0.7605 0.7999 0.8017 1.7351 0.7682 1.6326 0.7905 1.6370 0.7731 1.6983 0.7612 0.7995 1.6182 0.8088 0.8154 1.6691 0.7854 0.7670 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 0.0000 -0.0000 0.9384 0.8861 0.9780 0.7801 0.4988 0.4763 0.2379 0.2592 0.6700 0.1340 0.7510 0.1658 0.6498 0.6727 0.6451 0.1266 0.7589 0.6181 0.1515 0.1815 0.7392 0.7608 0.7707 0.7593 0.6079 0.1880 0.7113 0.6749 0.1422 0.7336 0.7650 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 7 22 8 16 9 18 9 20 10 11 10 14 11 16 12 13 12 15 14 22 15 20 16 17 18 19 20 21 22 23 22 24 24 25 25 26 25 27 27 28 28 29 28 30 -0.013100311 -1010.511917614016 -0.21244 -1.86610 -2.07854 20.17358 -18.56955 1.60403 -2.20139 0.64688 -1.55451 3.05119 7.75550 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 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 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.025,-1.802,-.0939;-1.3915,-1.8172,-.3593;.2219,-1.0614,1.0755;.4632,-3.0902,.0615;.6678,-1.1758,-1.2586;1.7042,-1.1743,-1.2025;.3457,-.2084,-1.5253;1.1936,1.9502,1.3757;-3.461,.7655,-2.4225;2.9851,1.4639,.4284;-.0986,1.0954,-1.9144;-1.0702,1.0036,-2.0007;3.1727,-1.1118,-1.1282;3.4414,-1.6569,-.38;.0104,1.6824,-1.1286;3.3501,-.1735,-.8476;-2.8311,.7116,-1.6964;-2.8151,-.2184,-1.4462;1.9528,1.5119,1.8149;1.6776,.5923,1.8862;3.4968,1.4206,-.4132;2.9394,1.8796,-1.0504;-.0629,2.5978,.3409;-.0073,3.5451,.1778;-1.008,2.4195,.5988;-2.5896,2.0134,.8759;-2.8248,1.6317,.015;-2.549,1.2438,1.4807;-2.3924,-.2242,2.5048;-1.5,-.4979,2.2677;-2.9548,-.851,2.0392; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1081.8289227150 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 1 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-05 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 COSX micro iterations for RIJONX calc 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 SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.992e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.032 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.025,-1.802,-.0939;-1.3915,-1.8172,-.3593;.2219,-1.0614,1.0755;.4632,-3.0902,.0615;.6678,-1.1758,-1.2586;1.7042,-1.1743,-1.2025;.3457,-.2084,-1.5253;1.1936,1.9502,1.3757;-3.461,.7655,-2.4225;2.9851,1.4639,.4284;-.0986,1.0954,-1.9144;-1.0702,1.0036,-2.0007;3.1727,-1.1118,-1.1282;3.4414,-1.6569,-.38;.0104,1.6824,-1.1286;3.3501,-.1735,-.8476;-2.8311,.7116,-1.6964;-2.8151,-.2184,-1.4462;1.9528,1.5119,1.8149;1.6776,.5923,1.8862;3.4968,1.4206,-.4132;2.9394,1.8796,-1.0504;-.0629,2.5978,.3409;-.0073,3.5451,.1778;-1.008,2.4195,.5988;-2.5896,2.0134,.8759;-2.8248,1.6317,.015;-2.549,1.2438,1.4807;-2.3924,-.2242,2.5048;-1.5,-.4979,2.2677;-2.9548,-.851,2.0392; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 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 2200 GEPOL Volume 1385.8773 GEPOL Surface-area 1024.0778 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60295728 1081.82892271 -2092.43187999 -3555.38363913 1462.95175914 -0.08619417 -2014.93463757 1004.33168029 2.00624423 60.999969655056 60.999969655056 121.999939310111 -64.263017540311 -5.529092462358 -69.792110002669 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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 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 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 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 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 -681.8101 -681.7099 -681.6030 -531.0313 -530.7962 -530.4991 -530.4660 -530.4320 -530.4077 -530.1734 -530.1105 -530.0287 -192.2823 -35.7280 -34.4304 -34.3917 -31.3824 -30.8054 -30.5670 -30.5329 -30.4605 -30.1292 -30.0708 -29.8174 -29.6717 -17.6934 -17.2569 -16.5084 -16.2724 -16.2431 -16.1491 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47.8768 47.9011 48.0389 48.0817 48.1219 48.1571 48.2001 48.2773 48.3690 48.3955 48.4701 48.5107 48.5822 48.6644 48.7472 48.8198 48.8854 48.9518 49.0511 49.2628 49.3069 49.5530 50.0407 50.8751 51.1589 51.9501 52.4499 52.5862 52.9742 53.2926 53.7702 53.9306 54.4120 54.7660 55.1392 56.5488 60.8112 65.1662 65.7433 66.8348 67.1426 68.1552 68.5504 68.8117 69.0303 69.4350 69.8057 69.9898 70.4666 72.6996 72.7583 74.3861 74.7684 75.0247 75.1312 75.3417 75.8052 77.2570 80.6946 82.6082 88.0839 88.9287 88.9967 270.3392 686.6939 689.1151 689.9029 692.3223 693.1352 694.8398 696.2040 696.9044 699.0375 890.2041 891.2057 899.1400 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 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.706085 -0.397214 -0.406163 -0.390098 -0.817911 0.526362 0.526667 0.465670 0.482677 0.461439 -0.933212 0.469810 -0.908381 0.474391 0.474722 0.475542 -0.856906 0.474814 -0.915451 0.454170 -0.911911 0.460848 -0.899056 0.472531 0.476029 -0.932206 0.455223 0.457245 -0.880716 0.467242 0.467759 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 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 4.2939 9.3972 9.4062 9.3901 8.8179 0.4736 0.4733 0.5343 0.5173 0.5386 8.9332 0.5302 8.9084 0.5256 0.5253 0.5245 8.8569 0.5252 8.9155 0.5458 8.9119 0.5392 8.8991 0.5275 0.5240 8.9322 0.5448 0.5428 8.8807 0.5328 0.5322 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7061 -0.3972 -0.4062 -0.3901 -0.8179 0.5264 0.5267 0.4657 0.4827 0.4614 -0.9332 0.4698 -0.9084 0.4744 0.4747 0.4755 -0.8569 0.4748 -0.9155 0.4542 -0.9119 0.4608 -0.8991 0.4725 0.4760 -0.9322 0.4552 0.4572 -0.8807 0.4672 0.4678 3.6599 1.0027 1.0028 1.0093 1.8119 0.7438 0.7410 0.8055 0.7525 0.8154 1.6423 0.8010 1.6613 0.7605 0.8000 0.8014 1.7358 0.7682 1.6328 0.7905 1.6372 0.7731 1.6983 0.7612 0.8000 1.6177 0.8090 0.8157 1.6692 0.7856 0.7671 3.6599 1.0027 1.0028 1.0093 1.8119 0.7438 0.7410 0.8055 0.7525 0.8154 1.6423 0.8010 1.6613 0.7605 0.8000 0.8014 1.7358 0.7682 1.6328 0.7905 1.6372 0.7731 1.6983 0.7612 0.8000 1.6177 0.8090 0.8157 1.6692 0.7856 0.7671 -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 0.0000 0.0000 0.9374 0.8853 0.9780 0.7811 0.4978 0.4761 0.2385 0.2593 0.6703 0.1337 0.7510 0.1658 0.6494 0.6720 0.6457 0.1271 0.7588 0.6172 0.1510 0.1821 0.7389 0.7605 0.7707 0.7594 0.6090 0.1873 0.7112 0.6752 0.1422 0.7335 0.7653 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 7 22 8 16 9 18 9 20 10 11 10 14 11 16 12 13 12 15 14 22 15 20 16 17 18 19 20 21 22 23 22 24 24 25 25 26 25 27 27 28 28 29 28 30 -0.013107848 -1010.511932538332 -0.21557 -1.85402 -2.06959 20.14627 -18.54832 1.59795 -2.17405 0.62257 -1.55148 3.04035 7.72797 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 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 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.025,-1.802,-.0939;-1.3915,-1.8172,-.3593;.2219,-1.0614,1.0755;.4632,-3.0902,.0615;.6678,-1.1758,-1.2586;1.7042,-1.1743,-1.2025;.3457,-.2084,-1.5253;1.1936,1.9502,1.3757;-3.461,.7655,-2.4225;2.9851,1.4639,.4284;-.0986,1.0954,-1.9144;-1.0702,1.0036,-2.0007;3.1727,-1.1118,-1.1282;3.4414,-1.6569,-.38;.0104,1.6824,-1.1286;3.3501,-.1735,-.8476;-2.8311,.7116,-1.6964;-2.8151,-.2184,-1.4462;1.9528,1.5119,1.8149;1.6776,.5923,1.8862;3.4968,1.4206,-.4132;2.9394,1.8796,-1.0504;-.0629,2.5978,.3409;-.0073,3.5451,.1778;-1.008,2.4195,.5988;-2.5896,2.0134,.8759;-2.8248,1.6317,.015;-2.549,1.2438,1.4807;-2.3924,-.2242,2.5048;-1.5,-.4979,2.2677;-2.9548,-.851,2.0392; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1081.8289227150 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 1 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-05 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 COSX micro iterations for RIJONX calc 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 SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.992e-02 Time for diagonalization 0.015 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.024 sec Total time needed 0.040 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.025,-1.802,-.0939;-1.3915,-1.8172,-.3593;.2219,-1.0614,1.0755;.4632,-3.0902,.0615;.6678,-1.1758,-1.2586;1.7042,-1.1743,-1.2025;.3457,-.2084,-1.5253;1.1936,1.9502,1.3757;-3.461,.7655,-2.4225;2.9851,1.4639,.4284;-.0986,1.0954,-1.9144;-1.0702,1.0036,-2.0007;3.1727,-1.1118,-1.1282;3.4414,-1.6569,-.38;.0104,1.6824,-1.1286;3.3501,-.1735,-.8476;-2.8311,.7116,-1.6964;-2.8151,-.2184,-1.4462;1.9528,1.5119,1.8149;1.6776,.5923,1.8862;3.4968,1.4206,-.4132;2.9394,1.8796,-1.0504;-.0629,2.5978,.3409;-.0073,3.5451,.1778;-1.008,2.4195,.5988;-2.5896,2.0134,.8759;-2.8248,1.6317,.015;-2.549,1.2438,1.4807;-2.3924,-.2242,2.5048;-1.5,-.4979,2.2677;-2.9548,-.851,2.0392; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 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 2200 GEPOL Volume 1385.8773 GEPOL Surface-area 1024.0778 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60293520 1081.82892271 -2092.43185791 -3555.38241231 1462.95055440 -0.08619672 -2014.93311857 1004.33018338 2.00624571 60.999969654672 60.999969654672 121.999939309344 -64.262977342325 -5.529091353920 -69.792068696245 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 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47.8777 47.9011 48.0393 48.0821 48.1226 48.1579 48.2008 48.2778 48.3697 48.3963 48.4708 48.5117 48.5825 48.6645 48.7478 48.8201 48.8860 48.9523 49.0517 49.2634 49.3072 49.5540 50.0410 50.8756 51.1593 51.9504 52.4501 52.5867 52.9746 53.2929 53.7709 53.9311 54.4127 54.7668 55.1395 56.5490 60.8112 65.1673 65.7448 66.8351 67.1430 68.1555 68.5508 68.8118 69.0310 69.4355 69.8065 69.9901 70.4671 72.7011 72.7596 74.3868 74.7690 75.0249 75.1315 75.3418 75.8065 77.2566 80.6943 82.6081 88.0842 88.9290 88.9971 270.3397 686.6960 689.1166 689.9057 692.3238 693.1362 694.8405 696.2051 696.9055 699.0359 890.2048 891.2057 899.1404 -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 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.706096 -0.397228 -0.406162 -0.390103 -0.817987 0.526381 0.526678 0.465665 0.482680 0.461445 -0.933192 0.469812 -0.908394 0.474409 0.474703 0.475551 -0.856864 0.474810 -0.915412 0.454155 -0.911915 0.460862 -0.899001 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