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:-1.0212,-1.7762,-.68;-2.3665,-1.6719,-.9968;-.8194,-1.317,.63;-.565,-3.0796,-.807;-.2547,-.9381,-1.6634;.7626,-1.1418,-1.7408;-.3825,.0892,-1.6231;4.0652,.2644,.1723;1.5875,2.663,.461;.8795,-.6424,2.1417;-.4831,1.5578,-1.5937;-1.008,1.8498,-.7902;2.1963,-1.387,-1.8574;2.3519,-2.3021,-1.6007;-.9552,1.8889,-2.367;2.6107,-.8381,-1.1446;2.0022,2.56,-.4181;1.2621,2.3015,-.9897;3.1094,.1794,.0914;2.7706,1.0838,-.1375;1.6131,-.0868,2.4212;2.2089,-.0654,1.6466;-3.2738,.3155,1.667;-2.5705,-.3408,1.7215;-3.816,.0045,.9346;.6498,2.4206,2.0215;.9734,1.5201,2.2593;.8251,2.9835,2.7818;-1.7028,2.3474,.5732;-.9348,2.3966,1.1766;-2.2736,1.6466,.9431; 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 1078.0293709586 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 2.086e-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 0.012 sec Total time needed 0.029 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:-1.0212,-1.7762,-.68;-2.3665,-1.6719,-.9968;-.8194,-1.317,.63;-.565,-3.0796,-.807;-.2547,-.9381,-1.6634;.7626,-1.1418,-1.7408;-.3825,.0892,-1.6231;4.0652,.2644,.1723;1.5875,2.663,.461;.8795,-.6424,2.1417;-.4831,1.5578,-1.5937;-1.008,1.8498,-.7902;2.1963,-1.387,-1.8574;2.3519,-2.3021,-1.6007;-.9552,1.8889,-2.367;2.6107,-.8381,-1.1446;2.0022,2.56,-.4181;1.2621,2.3015,-.9897;3.1094,.1794,.0914;2.7706,1.0838,-.1375;1.6131,-.0868,2.4212;2.2089,-.0654,1.6466;-3.2738,.3155,1.667;-2.5705,-.3408,1.7215;-3.816,.0045,.9346;.6498,2.4206,2.0215;.9734,1.5201,2.2593;.8251,2.9835,2.7818;-1.7028,2.3474,.5732;-.9348,2.3966,1.1766;-2.2736,1.6466,.9431; 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 2205 GEPOL Volume 1380.3460 GEPOL Surface-area 1019.0506 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60636893 1078.02937096 -2088.63573989 -3548.42832701 1459.79258712 -0.07718559 -2014.92869933 1004.32233040 2.00625699 61.000029691124 61.000029691124 122.000059382247 -64.263731782196 -5.531306203256 -69.795037985452 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 -681.7651 -681.6149 -681.5736 -531.0824 -530.6647 -530.6051 -530.5092 -530.4722 -530.3504 -530.1894 -530.0908 -529.9504 -192.2590 -35.6931 -34.3983 -34.3528 -31.4313 -30.7193 -30.6556 -30.4537 -30.3326 -30.1902 -30.0524 -29.8047 -29.6322 -17.7201 -17.3317 -16.4648 -16.4593 -16.2841 -16.1675 -16.1516 -16.0309 -15.8984 -15.8534 -15.7543 -15.2950 -15.0460 -13.6826 -13.4808 -13.0566 -12.9873 -12.8346 -12.7311 -12.5516 -12.3396 -12.2326 -12.1250 -12.0779 -11.8399 -11.5430 -11.5027 -11.2405 -10.5732 -10.4084 -10.3113 -10.2659 -10.2117 -10.0939 -10.0075 -9.9618 2.7323 3.6826 4.1068 4.1982 4.8590 4.9645 6.2205 6.3792 6.4568 6.7615 7.1933 7.7180 7.8257 8.2814 8.5872 8.8060 8.9403 9.4570 9.6394 9.7489 10.4574 10.5005 11.4436 12.8397 13.9793 14.9248 21.6296 22.5866 22.7457 22.9625 23.1083 23.5320 23.8803 24.1096 24.2166 24.5955 25.1545 25.2242 25.2941 25.5770 26.0406 26.2787 26.8512 26.9662 27.2558 27.6698 27.7799 28.2248 28.4216 29.0631 29.3888 29.5520 29.8158 30.0530 30.3915 30.8634 30.9335 31.1184 31.3315 31.6211 31.9380 32.1579 32.4669 32.5244 32.6309 32.9134 33.1063 33.2070 33.4343 33.7558 34.0494 34.1812 34.2441 34.7656 35.2842 35.4560 36.1563 36.3502 36.9840 37.0650 37.3635 37.8524 38.2733 39.4399 40.5430 40.7035 41.2422 42.3741 45.1377 45.8792 46.0600 46.8976 47.4252 47.6081 47.7760 47.9398 47.9848 48.0513 48.1720 48.2015 48.2994 48.3170 48.4477 48.4603 48.5384 48.5601 48.5838 48.6860 48.8401 48.8858 48.9294 49.0347 49.1220 49.1695 49.4365 49.6908 50.0454 50.8862 51.5849 52.1336 52.2448 52.8005 53.2054 53.2986 53.8198 54.0272 54.3241 54.8481 55.5008 56.9145 60.3418 65.3999 66.7868 66.9518 67.6987 68.2154 68.7624 69.2475 69.5714 69.8155 69.9746 70.1411 70.9208 72.5607 73.7501 74.0737 74.3448 74.4535 75.0506 75.4311 76.1536 77.2106 80.8007 82.2694 87.9456 88.7676 89.0951 270.2379 686.8233 688.7896 690.8008 692.7640 694.1148 694.5024 696.1707 696.8848 698.7090 890.3689 891.1274 899.1109 -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 0.705553 -0.393124 -0.404190 -0.394240 -0.820180 0.527967 0.533195 0.475087 0.458005 0.455265 -0.902910 0.485348 -0.904241 0.476181 0.480620 0.482903 -0.925592 0.456486 -0.895154 0.474704 -0.910469 0.463005 -0.876420 0.466651 0.468318 -0.895830 0.468149 0.471170 -0.944353 0.462076 0.456020 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 4.2944 9.3931 9.4042 9.3942 8.8202 0.4720 0.4668 0.5249 0.5420 0.5447 8.9029 0.5147 8.9042 0.5238 0.5194 0.5171 8.9256 0.5435 8.8952 0.5253 8.9105 0.5370 8.8764 0.5333 0.5317 8.8958 0.5319 0.5288 8.9444 0.5379 0.5440 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 0.7056 -0.3931 -0.4042 -0.3942 -0.8202 0.5280 0.5332 0.4751 0.4580 0.4553 -0.9029 0.4853 -0.9042 0.4762 0.4806 0.4829 -0.9256 0.4565 -0.8952 0.4747 -0.9105 0.4630 -0.8764 0.4667 0.4683 -0.8958 0.4681 0.4712 -0.9444 0.4621 0.4560 3.6626 1.0050 1.0034 1.0039 1.8119 0.7412 0.7344 0.7594 0.8122 0.7897 1.6984 0.7907 1.6702 0.7597 0.7548 0.7906 1.6259 0.8056 1.7033 0.7998 1.6362 0.8073 1.6739 0.7809 0.7671 1.6903 0.8061 0.7633 1.6060 0.8077 0.8180 3.6626 1.0050 1.0034 1.0039 1.8119 0.7412 0.7344 0.7594 0.8122 0.7897 1.6984 0.7907 1.6702 0.7597 0.7548 0.7906 1.6259 0.8056 1.7033 0.7998 1.6362 0.8073 1.6739 0.7809 0.7671 1.6903 0.8061 0.7633 1.6060 0.8077 0.8180 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9679 0.9000 0.9681 0.7598 0.4940 0.5041 0.2409 0.2232 0.7576 0.6861 0.1256 0.7593 0.5837 0.7516 0.2019 0.7566 0.6281 0.1599 0.7165 0.1811 0.6156 0.1284 0.6790 0.1645 0.7440 0.7643 0.1396 0.6384 0.7611 0.1278 0.6787 0.6784 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 8 25 9 20 10 11 10 14 11 28 12 13 12 15 15 18 16 17 16 19 18 19 18 21 20 21 20 26 22 23 22 24 22 30 25 26 25 27 25 29 28 29 28 30 -0.012997219 -1010.513555180407 12.85868 -10.65087 2.20781 20.16251 -18.71148 1.45103 5.57356 -5.33386 0.23970 2.65281 6.74290 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:-1.0256,-1.7748,-.6757;-2.3724,-1.6665,-.9878;-.816,-1.3251,.6371;-.5777,-3.0802,-.8065;-.2544,-.9394,-1.6559;.7631,-1.144,-1.733;-.3836,.0871,-1.6189;4.0665,.2697,.1694;1.5884,2.666,.4613;.8782,-.6382,2.1228;-.4844,1.5561,-1.5914;-1.0077,1.8524,-.7877;2.1988,-1.3875,-1.8556;2.3556,-2.3031,-1.5981;-.9543,1.8905,-2.3639;2.6122,-.8376,-1.1426;2.0033,2.5601,-.4171;1.2603,2.3074,-.9878;3.1108,.1804,.0913;2.7683,1.0832,-.1391;1.6102,-.0863,2.4161;2.216,-.0639,1.6487;-3.2691,.3112,1.6602;-2.5682,-.3479,1.7083;-3.8155,.0073,.9278;.6504,2.4193,2.0192;.9708,1.5173,2.2552;.8256,2.9782,2.7825;-1.7022,2.3493,.5741;-.9351,2.3998,1.1783;-2.2714,1.6446,.9416; 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 1078.3534936509 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 2.084e-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 0.010 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:-1.0256,-1.7748,-.6757;-2.3724,-1.6665,-.9878;-.816,-1.3251,.6371;-.5777,-3.0802,-.8065;-.2544,-.9394,-1.6559;.7631,-1.144,-1.733;-.3836,.0871,-1.6189;4.0665,.2697,.1694;1.5884,2.666,.4613;.8782,-.6382,2.1228;-.4844,1.5561,-1.5914;-1.0077,1.8524,-.7877;2.1988,-1.3875,-1.8556;2.3556,-2.3031,-1.5981;-.9543,1.8905,-2.3639;2.6122,-.8376,-1.1426;2.0033,2.5601,-.4171;1.2603,2.3074,-.9878;3.1108,.1804,.0913;2.7683,1.0832,-.1391;1.6102,-.0863,2.4161;2.216,-.0639,1.6487;-3.2691,.3112,1.6602;-2.5682,-.3479,1.7083;-3.8155,.0073,.9278;.6504,2.4193,2.0192;.9708,1.5173,2.2552;.8256,2.9782,2.7825;-1.7022,2.3493,.5741;-.9351,2.3998,1.1783;-2.2714,1.6446,.9416; 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 2208 GEPOL Volume 1380.1412 GEPOL Surface-area 1018.2652 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60657858 1078.35349365 -2088.96007223 -3549.06452916 1460.10445693 -0.07707143 -2014.92486792 1004.31828934 2.00626125 61.000034597586 61.000034597586 122.000069195171 -64.263302316994 -5.531393065972 -69.794695382966 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 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-16.1560 -16.0355 -15.8971 -15.8451 -15.7488 -15.2987 -15.0417 -13.6820 -13.4852 -13.0587 -12.9914 -12.8383 -12.7355 -12.5516 -12.3386 -12.2335 -12.1296 -12.0735 -11.8383 -11.5431 -11.5043 -11.2433 -10.5756 -10.4085 -10.3118 -10.2655 -10.2115 -10.0906 -10.0069 -9.9600 2.7334 3.6861 4.1107 4.2024 4.8565 4.9695 6.2197 6.3842 6.4598 6.7527 7.2017 7.7162 7.8279 8.2931 8.5841 8.8140 8.9502 9.4595 9.6386 9.7526 10.4578 10.5063 11.4606 12.8276 13.9830 14.9255 21.6223 22.5837 22.7453 22.9587 23.1062 23.5209 23.8673 24.1046 24.2148 24.5956 25.1587 25.2185 25.2945 25.5774 26.0385 26.2728 26.8497 26.9664 27.2597 27.6840 27.7771 28.2219 28.4359 29.0691 29.3802 29.5526 29.8265 30.0583 30.4126 30.8748 30.9431 31.1156 31.3302 31.6119 31.9464 32.1606 32.4663 32.5314 32.6301 32.9140 33.1025 33.2082 33.4305 33.7675 34.0415 34.1997 34.2420 34.7691 35.3097 35.4422 36.1486 36.3537 37.0095 37.0543 37.3748 37.8447 38.2763 39.4471 40.5864 40.7948 41.2746 42.4029 45.1105 45.9417 46.0978 46.9311 47.4406 47.6075 47.7766 47.9400 47.9829 48.0494 48.1707 48.2044 48.2918 48.3120 48.4458 48.4618 48.5380 48.5651 48.5846 48.6922 48.7783 48.8878 48.9273 49.0388 49.1222 49.1695 49.4601 49.6888 50.0364 50.8773 51.5969 52.1316 52.2361 52.7782 53.2008 53.2881 53.8148 54.0112 54.3204 54.8450 55.5192 56.8951 60.3979 65.4190 66.7544 66.9357 67.6769 68.1803 68.7345 69.2458 69.5672 69.8338 69.9550 70.1503 70.9122 72.5654 73.7226 74.0778 74.3602 74.5091 75.0508 75.4439 76.1719 77.1966 80.7816 82.2861 87.9163 88.8299 89.0512 270.2411 686.8359 688.8106 690.8124 692.7552 694.1428 694.5041 696.1850 696.8903 698.6874 890.3425 891.1478 899.0994 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 0.705660 -0.393525 -0.404628 -0.393867 -0.819179 0.528046 0.533481 0.475073 0.458109 0.455126 -0.903198 0.485270 -0.904370 0.476193 0.480404 0.482930 -0.925359 0.456322 -0.895231 0.474758 -0.910614 0.463033 -0.876588 0.466846 0.468255 -0.896004 0.468206 0.471050 -0.944510 0.462180 0.456132 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 4.2943 9.3935 9.4046 9.3939 8.8192 0.4720 0.4665 0.5249 0.5419 0.5449 8.9032 0.5147 8.9044 0.5238 0.5196 0.5171 8.9254 0.5437 8.8952 0.5252 8.9106 0.5370 8.8766 0.5332 0.5317 8.8960 0.5318 0.5290 8.9445 0.5378 0.5439 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 0.7057 -0.3935 -0.4046 -0.3939 -0.8192 0.5280 0.5335 0.4751 0.4581 0.4551 -0.9032 0.4853 -0.9044 0.4762 0.4804 0.4829 -0.9254 0.4563 -0.8952 0.4748 -0.9106 0.4630 -0.8766 0.4668 0.4683 -0.8960 0.4682 0.4710 -0.9445 0.4622 0.4561 3.6624 1.0048 1.0030 1.0039 1.8131 0.7414 0.7342 0.7594 0.8121 0.7903 1.6978 0.7907 1.6703 0.7596 0.7550 0.7905 1.6264 0.8057 1.7034 0.7998 1.6364 0.8072 1.6739 0.7811 0.7673 1.6902 0.8061 0.7634 1.6060 0.8076 0.8179 3.6624 1.0048 1.0030 1.0039 1.8131 0.7414 0.7342 0.7594 0.8121 0.7903 1.6978 0.7907 1.6703 0.7596 0.7550 0.7905 1.6264 0.8057 1.7034 0.7998 1.6364 0.8072 1.6739 0.7811 0.7673 1.6902 0.8061 0.7634 1.6060 0.8076 0.8179 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9671 0.8976 0.9688 0.7616 0.4935 0.5040 0.2413 0.2231 0.7576 0.6860 0.1257 0.7585 0.5831 0.7518 0.2025 0.7567 0.6278 0.1601 0.7168 0.1813 0.6153 0.1284 0.6791 0.1651 0.7432 0.7642 0.1400 0.6378 0.7613 0.1280 0.6784 0.6778 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 8 25 9 20 10 11 10 14 11 28 12 13 12 15 15 18 16 17 16 19 18 19 18 21 20 21 20 26 22 23 22 24 22 30 25 26 25 27 25 29 28 29 28 30 -0.013010397 -1010.513592513961 12.90051 -10.68663 2.21388 20.17902 -18.70916 1.46986 5.51665 -5.29939 0.21726 2.66627 6.77711 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:-1.0378,-1.7748,-.6625;-2.3851,-1.6438,-.9688;-.814,-1.3479,.6582;-.617,-3.088,-.8056;-.2539,-.9439,-1.6312;.7634,-1.1508,-1.7095;-.3862,.0816,-1.6035;4.0735,.2861,.1599;1.5914,2.6701,.4623;.8723,-.6288,2.0723;-.4879,1.552,-1.5828;-1.0082,1.8545,-.7777;2.2026,-1.3886,-1.8467;2.3648,-2.3036,-1.5867;-.9546,1.893,-2.3534;2.6171,-.834,-1.137;2.0049,2.5647,-.4167;1.2578,2.315,-.9836;3.1179,.1886,.0884;2.7679,1.0901,-.1383;1.6019,-.0883,2.3974;2.226,-.0602,1.6436;-3.2544,.2993,1.6382;-2.5581,-.366,1.6684;-3.8115,.0135,.906;.6511,2.4165,2.0152;.9722,1.512,2.2427;.8266,2.9653,2.7858;-1.7011,2.3545,.5772;-.9343,2.4056,1.182;-2.2667,1.6421,.9396; 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 1079.3116478752 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 2.074e-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 0.016 sec Total time needed 0.033 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:-1.0378,-1.7748,-.6625;-2.3851,-1.6438,-.9688;-.814,-1.3479,.6582;-.617,-3.088,-.8056;-.2539,-.9439,-1.6312;.7634,-1.1508,-1.7095;-.3862,.0816,-1.6035;4.0735,.2861,.1599;1.5914,2.6701,.4623;.8723,-.6288,2.0723;-.4879,1.552,-1.5828;-1.0082,1.8545,-.7777;2.2026,-1.3886,-1.8467;2.3648,-2.3036,-1.5867;-.9546,1.893,-2.3534;2.6171,-.834,-1.137;2.0049,2.5647,-.4167;1.2578,2.315,-.9836;3.1179,.1886,.0884;2.7679,1.0901,-.1383;1.6019,-.0883,2.3974;2.226,-.0602,1.6436;-3.2544,.2993,1.6382;-2.5581,-.366,1.6684;-3.8115,.0135,.906;.6511,2.4165,2.0152;.9722,1.512,2.2427;.8266,2.9653,2.7858;-1.7011,2.3545,.5772;-.9343,2.4056,1.182;-2.2667,1.6421,.9396; 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 1380.0363 GEPOL Surface-area 1015.8493 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60718550 1079.31164788 -2089.91883337 -3550.92785434 1461.00902096 -0.07693125 -2014.91262280 1004.30543730 2.00627473 61.000035222543 61.000035222543 122.000070445087 -64.261597846592 -5.531626312807 -69.793224159399 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 -681.7816 -681.6051 -681.5941 -531.1204 -530.6499 -530.5984 -530.5163 -530.4692 -530.3468 -530.2024 -530.0972 -529.9532 -192.2805 -35.6976 -34.3886 -34.3615 -31.4551 -30.7163 -30.6535 -30.4475 -30.3333 -30.1855 -30.0484 -29.7988 -29.6196 -17.7577 -17.3679 -16.4519 -16.4335 -16.2662 -16.1712 -16.1557 -16.0451 -15.8953 -15.8200 -15.7375 -15.3073 -15.0360 -13.6812 -13.4952 -13.0730 -13.0044 -12.8469 -12.7449 -12.5553 -12.3369 -12.2366 -12.1395 -12.0708 -11.8367 -11.5516 -11.5109 -11.2483 -10.5794 -10.4095 -10.3131 -10.2627 -10.2086 -10.0874 -10.0097 -9.9551 2.7344 3.6997 4.1193 4.2141 4.8511 4.9807 6.2197 6.3971 6.4683 6.7465 7.2210 7.7067 7.8265 8.3152 8.5829 8.8343 8.9723 9.4581 9.6503 9.7698 10.4532 10.5319 11.5087 12.7989 13.9893 14.9136 21.5991 22.5680 22.7435 22.9608 23.1002 23.4992 23.8513 24.0899 24.2102 24.5976 25.1524 25.2103 25.2965 25.5754 26.0289 26.2643 26.8388 26.9688 27.2677 27.6958 27.7829 28.2155 28.4684 29.0878 29.3803 29.5547 29.8657 30.0747 30.4597 30.8972 30.9901 31.1204 31.3380 31.5931 31.9767 32.1702 32.4620 32.5399 32.6293 32.9185 33.0935 33.2098 33.4284 33.7969 34.0222 34.2402 34.2580 34.7710 35.3703 35.4176 36.1321 36.3469 37.0376 37.0581 37.3832 37.8468 38.2872 39.4718 40.7017 40.9823 41.4255 42.4852 45.0665 45.9597 46.1947 47.0062 47.4748 47.5926 47.7894 47.9409 47.9754 48.0470 48.1609 48.2109 48.2732 48.3096 48.4420 48.4666 48.5403 48.5762 48.5882 48.6483 48.7007 48.8931 48.9351 49.0273 49.1251 49.1890 49.5203 49.6975 50.0167 50.8473 51.6116 52.1229 52.2149 52.7328 53.2007 53.2834 53.8029 53.9812 54.3206 54.8502 55.5489 56.8850 60.5083 65.4815 66.6979 66.8656 67.6383 68.1259 68.6988 69.2640 69.5499 69.8657 69.9341 70.1586 70.9292 72.5709 73.7096 74.0569 74.3867 74.5727 75.0844 75.4801 76.2366 77.1848 80.7629 82.3209 87.8753 88.8768 88.9817 270.2366 686.8712 688.8829 690.8522 692.7651 694.2214 694.5166 696.2096 696.9328 698.6341 890.2603 891.1789 899.0753 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 0.707355 -0.394473 -0.406055 -0.393291 -0.817033 0.528339 0.534093 0.475096 0.458273 0.454886 -0.903880 0.485083 -0.904484 0.476110 0.479942 0.482923 -0.924918 0.456028 -0.895465 0.474795 -0.911057 0.463056 -0.877381 0.467416 0.468025 -0.896531 0.468327 0.470871 -0.944927 0.462392 0.456482 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 4.2926 9.3945 9.4061 9.3933 8.8170 0.4717 0.4659 0.5249 0.5417 0.5451 8.9039 0.5149 8.9045 0.5239 0.5201 0.5171 8.9249 0.5440 8.8955 0.5252 8.9111 0.5369 8.8774 0.5326 0.5320 8.8965 0.5317 0.5291 8.9449 0.5376 0.5435 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 0.7074 -0.3945 -0.4061 -0.3933 -0.8170 0.5283 0.5341 0.4751 0.4583 0.4549 -0.9039 0.4851 -0.9045 0.4761 0.4799 0.4829 -0.9249 0.4560 -0.8955 0.4748 -0.9111 0.4631 -0.8774 0.4674 0.4680 -0.8965 0.4683 0.4709 -0.9449 0.4624 0.4565 3.6597 1.0038 1.0021 1.0044 1.8155 0.7415 0.7338 0.7594 0.8119 0.7917 1.6966 0.7908 1.6704 0.7595 0.7554 0.7904 1.6272 0.8060 1.7034 0.7998 1.6367 0.8071 1.6737 0.7817 0.7678 1.6898 0.8060 0.7635 1.6061 0.8075 0.8175 3.6597 1.0038 1.0021 1.0044 1.8155 0.7415 0.7338 0.7594 0.8119 0.7917 1.6966 0.7908 1.6704 0.7595 0.7554 0.7904 1.6272 0.8060 1.7034 0.7998 1.6367 0.8071 1.6737 0.7817 0.7678 1.6898 0.8060 0.7635 1.6061 0.8075 0.8175 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.9648 0.8902 0.9703 0.7658 0.4923 0.5034 0.2422 0.2232 0.7576 0.6857 0.1260 0.7564 0.5814 0.7522 0.2043 0.7570 0.6273 0.1605 0.7171 0.1821 0.6144 0.1286 0.6790 0.1668 0.7404 0.7641 0.1412 0.6360 0.7615 0.1287 0.6777 0.6763 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 8 25 9 20 10 11 10 14 11 28 12 13 12 15 15 18 16 17 16 19 18 19 18 21 20 21 20 26 22 23 22 24 22 30 25 26 25 27 25 29 28 29 28 30 -0.013054056 -1010.513667291801 13.04183 -10.79423 2.24760 20.21769 -18.72182 1.49587 5.37084 -5.20375 0.16708 2.70504 6.87567 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:-1.0463,-1.7784,-.6554;-2.3922,-1.6278,-.9609;-.8177,-1.365,.67;-.6432,-3.0965,-.8075;-.2535,-.9474,-1.6145;.7633,-1.1549,-1.6934;-.3874,.0779,-1.5908;4.081,.2988,.1541;1.5918,2.6747,.4633;.8683,-.6261,2.0508;-.4893,1.549,-1.5749;-1.0089,1.8552,-.7699;2.203,-1.3894,-1.8373;2.3698,-2.3029,-1.5755;-.955,1.891,-2.3459;2.6206,-.831,-1.1322;2.0054,2.5697,-.4159;1.2582,2.3174,-.9815;3.1257,.1978,.0844;2.7724,1.0978,-.1441;1.5981,-.0897,2.3809;2.2234,-.0621,1.6286;-3.2458,.2932,1.6225;-2.5485,-.3716,1.6443;-3.8044,.0144,.8891;.6526,2.416,2.0139;.9691,1.5078,2.2356;.8291,2.9578,2.7893;-1.7007,2.3585,.5805;-.9332,2.4082,1.1848;-2.2647,1.6434,.9406; 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 1079.8612292636 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 2.066e-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 0.012 sec Total time needed 0.029 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:-1.0463,-1.7784,-.6554;-2.3922,-1.6278,-.9609;-.8177,-1.365,.67;-.6432,-3.0965,-.8075;-.2535,-.9474,-1.6145;.7633,-1.1549,-1.6934;-.3874,.0779,-1.5908;4.081,.2988,.1541;1.5918,2.6747,.4633;.8683,-.6261,2.0508;-.4893,1.549,-1.5749;-1.0089,1.8552,-.7699;2.203,-1.3894,-1.8373;2.3698,-2.3029,-1.5755;-.955,1.891,-2.3459;2.6206,-.831,-1.1322;2.0054,2.5697,-.4159;1.2582,2.3174,-.9815;3.1257,.1978,.0844;2.7724,1.0978,-.1441;1.5981,-.0897,2.3809;2.2234,-.0621,1.6286;-3.2458,.2932,1.6225;-2.5485,-.3716,1.6443;-3.8044,.0144,.8891;.6526,2.416,2.0139;.9691,1.5078,2.2356;.8291,2.9578,2.7893;-1.7007,2.3585,.5805;-.9332,2.4082,1.1848;-2.2647,1.6434,.9406; 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 2201 GEPOL Volume 1379.8197 GEPOL Surface-area 1013.8605 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60749860 1079.86122926 -2090.46872786 -3551.98776799 1461.51904013 -0.07677129 -2014.91108020 1004.30358161 2.00627690 61.000031003647 61.000031003647 122.000062007294 -64.261567322702 -5.531871419046 -69.793438741748 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 -681.7934 -681.6089 -681.5991 -531.1325 -530.6430 -530.5891 -530.5149 -530.4665 -530.3461 -530.1933 -530.0986 -529.9497 -192.2908 -35.6999 -34.3917 -34.3648 -31.4616 -30.7169 -30.6523 -30.4482 -30.3326 -30.1842 -30.0512 -29.7974 -29.6152 -17.7733 -17.3799 -16.4537 -16.4238 -16.2618 -16.1784 -16.1558 -16.0514 -15.8928 -15.8192 -15.7349 -15.3114 -15.0368 -13.6805 -13.4998 -13.0854 -13.0106 -12.8493 -12.7476 -12.5568 -12.3371 -12.2366 -12.1407 -12.0730 -11.8360 -11.5589 -11.5116 -11.2478 -10.5795 -10.4099 -10.3129 -10.2617 -10.2074 -10.0859 -10.0077 -9.9515 2.7374 3.7127 4.1261 4.2227 4.8506 4.9897 6.2199 6.4112 6.4735 6.7541 7.2294 7.7146 7.8297 8.3213 8.5894 8.8478 8.9832 9.4614 9.6640 9.7774 10.4537 10.5525 11.5341 12.7824 13.9954 14.9075 21.5958 22.5595 22.7406 22.9650 23.0882 23.4851 23.8430 24.0879 24.2112 24.5994 25.1432 25.2121 25.2994 25.5742 26.0270 26.2649 26.8405 26.9741 27.2741 27.6875 27.7935 28.2148 28.4816 29.0962 29.3851 29.5554 29.8744 30.0887 30.4794 30.9078 31.0242 31.1284 31.3504 31.5842 31.9991 32.1750 32.4681 32.5338 32.6242 32.9230 33.0930 33.2127 33.4327 33.8103 34.0118 34.2541 34.2905 34.7700 35.3938 35.4169 36.1210 36.3380 37.0370 37.0881 37.3822 37.8504 38.3085 39.4893 40.7587 41.0437 41.5073 42.5233 45.0608 45.9440 46.2333 47.0303 47.4894 47.5756 47.7998 47.9410 47.9697 48.0460 48.1554 48.2160 48.2660 48.3085 48.4397 48.4673 48.5420 48.5775 48.5899 48.6012 48.7057 48.8970 48.9348 49.0161 49.1275 49.2007 49.5482 49.7125 50.0138 50.8295 51.6049 52.1208 52.2046 52.7105 53.1997 53.3046 53.7890 53.9794 54.3245 54.8606 55.5611 56.8963 60.5488 65.5400 66.6904 66.8205 67.6743 68.1470 68.7075 69.2726 69.5373 69.8745 69.9288 70.1539 70.9543 72.5886 73.7168 74.0855 74.3784 74.6314 75.1221 75.4943 76.2771 77.2001 80.7797 82.3375 87.8711 88.8614 88.9689 270.2330 686.8998 688.9349 690.8840 692.7987 694.2436 694.5313 696.2285 696.9644 698.6130 890.2226 891.1894 899.0738 -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 0.708611 -0.394861 -0.406846 -0.393035 -0.816199 0.528523 0.534339 0.475163 0.458342 0.454762 -0.904229 0.484948 -0.904619 0.476062 0.479743 0.482987 -0.924795 0.455915 -0.895618 0.474939 -0.911276 0.463092 -0.877998 0.467721 0.467835 -0.896797 0.468523 0.470815 -0.945199 0.462459 0.456694 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 4.2914 9.3949 9.4068 9.3930 8.8162 0.4715 0.4657 0.5248 0.5417 0.5452 8.9042 0.5151 8.9046 0.5239 0.5203 0.5170 8.9248 0.5441 8.8956 0.5251 8.9113 0.5369 8.8780 0.5323 0.5322 8.8968 0.5315 0.5292 8.9452 0.5375 0.5433 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 0.7086 -0.3949 -0.4068 -0.3930 -0.8162 0.5285 0.5343 0.4752 0.4583 0.4548 -0.9042 0.4849 -0.9046 0.4761 0.4797 0.4830 -0.9248 0.4559 -0.8956 0.4749 -0.9113 0.4631 -0.8780 0.4677 0.4678 -0.8968 0.4685 0.4708 -0.9452 0.4625 0.4567 3.6578 1.0033 1.0015 1.0050 1.8162 0.7415 0.7337 0.7594 0.8119 0.7923 1.6960 0.7909 1.6702 0.7595 0.7556 0.7903 1.6274 0.8060 1.7033 0.7997 1.6368 0.8072 1.6735 0.7822 0.7682 1.6897 0.8058 0.7636 1.6061 0.8075 0.8174 3.6578 1.0033 1.0015 1.0050 1.8162 0.7415 0.7337 0.7594 0.8119 0.7923 1.6960 0.7909 1.6702 0.7595 0.7556 0.7903 1.6274 0.8060 1.7033 0.7997 1.6368 0.8072 1.6735 0.7822 0.7682 1.6897 0.8058 0.7636 1.6061 0.8075 0.8174 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.9635 0.8862 0.9711 0.7678 0.4918 0.5029 0.2426 0.2234 0.7575 0.6855 0.1262 0.7555 0.5803 0.7524 0.2056 0.7571 0.6271 0.1606 0.7172 0.1824 0.6140 0.1289 0.6788 0.1676 0.7385 0.7639 0.1420 0.6351 0.7615 0.1291 0.6773 0.6754 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 8 25 9 20 10 11 10 14 11 28 12 13 12 15 15 18 16 17 16 19 18 19 18 21 20 21 20 26 22 23 22 24 22 30 25 26 25 27 25 29 28 29 28 30 -0.013080865 -1010.513688703777 13.14384 -10.87210 2.27174 20.24859 -18.75318 1.49540 5.30189 -5.15620 0.14570 2.72365 6.92296 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:-1.1067,-1.8068,-.6153;-2.441,-1.5217,-.9159;-.8479,-1.491,.7435;-.8223,-3.156,-.8332;-.2512,-.9735,-1.5078;.7631,-1.1851,-1.5873;-.3933,.0516,-1.5049;4.1305,.3813,.1142;1.5983,2.7024,.4693;.8383,-.6107,1.8778;-.4978,1.5253,-1.5212;-1.0124,1.8574,-.7179;2.2023,-1.3987,-1.771;2.4032,-2.2988,-1.4879;-.9569,1.8687,-2.2961;2.6436,-.8059,-1.1055;2.0055,2.6057,-.4151;1.2557,2.3351,-.9693;3.1764,.2607,.0567;2.8028,1.1551,-.1679;1.5615,-.1069,2.2737;2.2201,-.0562,1.5495;-3.1859,.2541,1.5293;-2.4812,-.4065,1.4833;-3.7563,.0299,.785;.6613,2.4143,2.0085;.9657,1.4873,2.1871;.8422,2.9119,2.8146;-1.6987,2.3855,.6043;-.9274,2.4279,1.2068;-2.2504,1.6498,.9461; 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 1082.2527316018 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 2.004e-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 0.012 sec Total time needed 0.028 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:-1.1067,-1.8068,-.6153;-2.441,-1.5217,-.9159;-.8479,-1.491,.7435;-.8223,-3.156,-.8332;-.2512,-.9735,-1.5078;.7631,-1.1851,-1.5873;-.3933,.0516,-1.5049;4.1305,.3813,.1142;1.5983,2.7024,.4693;.8383,-.6107,1.8778;-.4978,1.5253,-1.5212;-1.0124,1.8574,-.7179;2.2023,-1.3987,-1.771;2.4032,-2.2988,-1.4879;-.9569,1.8687,-2.2961;2.6436,-.8059,-1.1055;2.0055,2.6057,-.4151;1.2557,2.3351,-.9693;3.1764,.2607,.0567;2.8028,1.1551,-.1679;1.5615,-.1069,2.2737;2.2201,-.0562,1.5495;-3.1859,.2541,1.5293;-2.4812,-.4065,1.4833;-3.7563,.0299,.785;.6613,2.4143,2.0085;.9657,1.4873,2.1871;.8422,2.9119,2.8146;-1.6987,2.3855,.6043;-.9274,2.4279,1.2068;-2.2504,1.6498,.9461; 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 2183 GEPOL Volume 1378.6496 GEPOL Surface-area 1000.6481 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60853873 1082.25273160 -2092.86127033 -3556.53349617 1463.67222584 -0.07676306 -2014.83527159 1004.22673286 2.00635495 61.000046784666 61.000046784666 122.000093569332 -64.252070784674 -5.532357283270 -69.784428067944 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 -681.8953 -681.6770 -681.6726 -531.1855 -530.6172 -530.5854 -530.5103 -530.4697 -530.3507 -530.2144 -530.1118 -529.9469 -192.4416 -35.6839 -34.4201 -34.3735 -31.4927 -30.7129 -30.6395 -30.4325 -30.3141 -30.1719 -30.0447 -29.7837 -29.5857 -17.8646 -17.4422 -16.4585 -16.3668 -16.2439 -16.1913 -16.1445 -16.0686 -15.8842 -15.7871 -15.7157 -15.3234 -15.0247 -13.6847 -13.5246 -13.1770 -13.0526 -12.8653 -12.7612 -12.5615 -12.3540 -12.2378 -12.1510 -12.0843 -11.8396 -11.6370 -11.5207 -11.2506 -10.5874 -10.4144 -10.3155 -10.2504 -10.1956 -10.0854 -10.0052 -9.9355 2.7294 3.7783 4.1542 4.2728 4.8318 5.0213 6.2128 6.4221 6.5114 6.7849 7.2381 7.6293 7.8566 8.3191 8.5900 8.8909 9.0333 9.4408 9.7070 9.8060 10.4393 10.6714 11.6174 12.6625 13.8708 14.7499 21.5597 22.4720 22.7014 23.0215 23.0431 23.4255 23.8227 24.0462 24.2269 24.6045 25.0542 25.1870 25.3036 25.5264 26.0144 26.2521 26.7613 26.9954 27.2269 27.5706 27.9061 28.1285 28.5541 29.1190 29.4117 29.5551 29.9599 30.1783 30.5716 30.8844 31.1734 31.2550 31.3960 31.6178 32.1418 32.2059 32.4622 32.5011 32.6586 32.9621 33.1192 33.2243 33.4584 33.7939 34.0288 34.3431 34.4986 34.7448 35.3242 35.5705 36.1328 36.2608 36.9498 37.1653 37.3862 37.8635 38.4118 39.5083 40.8311 41.5045 42.0229 42.7086 44.8893 45.5626 46.2613 47.1151 47.3601 47.5545 47.8424 47.9048 47.9527 48.0635 48.1308 48.1754 48.2486 48.2893 48.3427 48.4271 48.4851 48.5297 48.5724 48.6013 48.6906 48.7328 48.9196 49.0215 49.1629 49.2821 49.7846 49.8633 50.0494 50.7499 51.4813 52.0874 52.1493 52.6026 53.1756 53.3836 53.7287 53.9552 54.3191 54.9259 55.6042 56.7840 60.5848 65.9544 66.1020 66.5606 67.6863 68.1249 68.6635 69.2966 69.3416 69.7410 69.9164 70.1611 71.0602 72.6633 73.7237 74.0901 74.3289 74.7453 75.2566 75.5487 76.4663 77.2868 80.8498 82.2816 87.6934 88.5259 88.7084 269.8909 687.0409 689.2965 691.0767 692.8961 694.3440 694.6099 696.2587 697.1332 698.5193 889.8023 891.0403 898.8876 -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 0.731078 -0.402176 -0.414121 -0.395773 -0.813054 0.529770 0.535745 0.475491 0.458591 0.454996 -0.905863 0.483904 -0.905789 0.476112 0.478698 0.483372 -0.923959 0.455488 -0.896661 0.475405 -0.913275 0.463152 -0.883278 0.470070 0.466295 -0.898395 0.469277 0.470627 -0.946351 0.462683 0.457940 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 4.2689 9.4022 9.4141 9.3958 8.8131 0.4702 0.4643 0.5245 0.5414 0.5450 8.9059 0.5161 8.9058 0.5239 0.5213 0.5166 8.9240 0.5445 8.8967 0.5246 8.9133 0.5368 8.8833 0.5299 0.5337 8.8984 0.5307 0.5294 8.9464 0.5373 0.5421 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 0.7311 -0.4022 -0.4141 -0.3958 -0.8131 0.5298 0.5357 0.4755 0.4586 0.4550 -0.9059 0.4839 -0.9058 0.4761 0.4787 0.4834 -0.9240 0.4555 -0.8967 0.4754 -0.9133 0.4632 -0.8833 0.4701 0.4663 -0.8984 0.4693 0.4706 -0.9464 0.4627 0.4579 3.6267 0.9952 0.9965 1.0045 1.8190 0.7408 0.7328 0.7593 0.8117 0.7952 1.6931 0.7917 1.6688 0.7590 0.7565 0.7898 1.6289 0.8062 1.7022 0.7990 1.6361 0.8072 1.6702 0.7852 0.7714 1.6890 0.8048 0.7639 1.6066 0.8077 0.8164 3.6267 0.9952 0.9965 1.0045 1.8190 0.7408 0.7328 0.7593 0.8117 0.7952 1.6931 0.7917 1.6688 0.7590 0.7565 0.7898 1.6289 0.8062 1.7022 0.7990 1.6361 0.8072 1.6702 0.7852 0.7714 1.6890 0.8048 0.7639 1.6066 0.8077 0.8164 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.9474 0.8565 0.9711 0.7779 0.4883 0.4992 0.2447 0.2250 0.7571 0.6844 0.1273 0.7487 0.5740 0.7534 0.2128 0.7575 0.6255 0.1614 0.7177 0.1839 0.6118 0.1293 0.6783 0.1717 0.7247 0.7629 0.1466 0.6297 0.7615 0.1316 0.6750 0.6699 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 8 25 9 20 10 11 10 14 11 28 12 13 12 15 15 18 16 17 16 19 18 19 18 21 20 21 20 26 22 23 22 24 22 30 25 26 25 27 25 29 28 29 28 30 -0.013256340 -1010.512795544168 13.89324 -11.40044 2.49280 20.52951 -18.98608 1.54343 4.90846 -4.90531 0.00315 2.93194 7.45240 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:-1.062,-1.7893,-.6489;-2.4021,-1.607,-.958;-.8343,-1.3994,.6845;-.6834,-3.1117,-.8172;-.2532,-.9555,-1.5892;.7635,-1.1619,-1.6655;-.3902,.0702,-1.5695;4.0961,.3208,.1435;1.5938,2.6818,.4651;.8587,-.6262,2.007;-.4909,1.541,-1.5584;-1.0097,1.8531,-.7544;2.2004,-1.3929,-1.8155;2.3764,-2.3015,-1.5458;-.956,1.8804,-2.3314;2.6259,-.8237,-1.1241;2.0041,2.5815,-.4166;1.2576,2.3198,-.9788;3.1411,.2177,.0746;2.7845,1.1174,-.1506;1.5863,-.0966,2.3482;2.2174,-.0612,1.6016;-3.2315,.2873,1.6002;-2.5298,-.3726,1.609;-3.7874,.0185,.8621;.6556,2.4163,2.0148;.9698,1.5035,2.224;.8337,2.947,2.7973;-1.7,2.3668,.5886;-.9313,2.4136,1.1923;-2.2619,1.6485,.9445; 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 1080.6701192117 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 2.046e-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 0.011 sec Total time needed 0.028 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:-1.062,-1.7893,-.6489;-2.4021,-1.607,-.958;-.8343,-1.3994,.6845;-.6834,-3.1117,-.8172;-.2532,-.9555,-1.5892;.7635,-1.1619,-1.6655;-.3902,.0702,-1.5695;4.0961,.3208,.1435;1.5938,2.6818,.4651;.8587,-.6262,2.007;-.4909,1.541,-1.5584;-1.0097,1.8531,-.7544;2.2004,-1.3929,-1.8155;2.3764,-2.3015,-1.5458;-.956,1.8804,-2.3314;2.6259,-.8237,-1.1241;2.0041,2.5815,-.4166;1.2576,2.3198,-.9788;3.1411,.2177,.0746;2.7845,1.1174,-.1506;1.5863,-.0966,2.3482;2.2174,-.0612,1.6016;-3.2315,.2873,1.6002;-2.5298,-.3726,1.609;-3.7874,.0185,.8621;.6556,2.4163,2.0148;.9698,1.5035,2.224;.8337,2.947,2.7973;-1.7,2.3668,.5886;-.9313,2.4136,1.1923;-2.2619,1.6485,.9445; 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 2195 GEPOL Volume 1379.0077 GEPOL Surface-area 1010.6858 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60796529 1080.67011921 -2091.27808450 -3553.53481836 1462.25673386 -0.07675662 -2014.92896232 1004.32099704 2.00625992 61.000022397498 61.000022397498 122.000044794995 -64.263791504312 -5.532455065920 -69.796246570233 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 -681.8247 -681.6187 -681.6102 -531.1375 -530.6300 -530.5757 -530.5134 -530.4651 -530.3377 -530.1916 -530.1001 -529.9405 -192.2873 -35.7180 -34.4081 -34.3800 -31.4634 -30.7186 -30.6526 -30.4569 -30.3308 -30.1841 -30.0555 -29.7968 -29.6103 -17.7940 -17.3908 -16.4640 -16.4126 -16.2692 -16.1957 -16.1615 -16.0640 -15.8927 -15.8297 -15.7375 -15.3250 -15.0508 -13.6803 -13.5057 -13.1129 -13.0214 -12.8532 -12.7487 -12.5564 -12.3400 -12.2334 -12.1433 -12.0772 -11.8353 -11.5733 -11.5115 -11.2447 -10.5763 -10.4111 -10.3124 -10.2597 -10.2034 -10.0890 -10.0080 -9.9455 2.7401 3.7345 4.1383 4.2398 4.8509 5.0042 6.2217 6.4403 6.4854 6.7810 7.2441 7.7215 7.8494 8.3295 8.6019 8.8638 9.0007 9.4652 9.6949 9.7908 10.4610 10.6090 11.5773 12.7905 14.0331 14.9353 21.5967 22.5411 22.7370 22.9788 23.0733 23.4804 23.8510 24.0858 24.2182 24.6042 25.1217 25.2098 25.3043 25.5750 26.0257 26.2701 26.8369 26.9781 27.2714 27.6747 27.8084 28.1958 28.4941 29.1040 29.3954 29.5621 29.9011 30.1036 30.4968 30.9099 31.0936 31.1425 31.3693 31.5749 32.0328 32.1680 32.4653 32.5234 32.6092 32.9296 33.0947 33.2200 33.4376 33.8101 33.9948 34.2772 34.3360 34.7714 35.3876 35.4611 36.1130 36.3310 37.0472 37.1359 37.3851 37.8648 38.3594 39.5012 40.8253 41.1907 41.6522 42.5965 45.0696 45.9612 46.3078 47.0701 47.5089 47.5548 47.8230 47.9470 47.9695 48.0521 48.1561 48.2265 48.2626 48.3086 48.4399 48.4652 48.5304 48.5558 48.6002 48.6079 48.7015 48.9005 48.9462 49.0262 49.1400 49.2243 49.6091 49.7488 50.0218 50.8057 51.5902 52.1328 52.2005 52.6996 53.2042 53.3515 53.7776 53.9893 54.3315 54.8832 55.5703 56.9192 60.6148 65.6617 66.7050 66.8409 67.7091 68.1718 68.7409 69.3129 69.5474 69.9084 69.9450 70.1447 71.0062 72.6442 73.7720 74.1100 74.3851 74.6607 75.1845 75.5384 76.3356 77.2708 80.8688 82.3864 87.9372 88.8624 89.0223 270.2849 686.9473 689.0282 690.9428 692.8418 694.2686 694.5653 696.2315 697.0183 698.6127 890.2058 891.2292 899.1135 -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 0.708982 -0.394490 -0.407618 -0.391537 -0.816142 0.528920 0.534515 0.475294 0.458322 0.454911 -0.904220 0.484645 -0.904756 0.476065 0.479490 0.483171 -0.924715 0.455920 -0.896009 0.475097 -0.911898 0.463140 -0.879218 0.468209 0.467580 -0.896977 0.468742 0.470715 -0.945528 0.462365 0.457022 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 4.2910 9.3945 9.4076 9.3915 8.8161 0.4711 0.4655 0.5247 0.5417 0.5451 8.9042 0.5154 8.9048 0.5239 0.5205 0.5168 8.9247 0.5441 8.8960 0.5249 8.9119 0.5369 8.8792 0.5318 0.5324 8.8970 0.5313 0.5293 8.9455 0.5376 0.5430 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 0.7090 -0.3945 -0.4076 -0.3915 -0.8161 0.5289 0.5345 0.4753 0.4583 0.4549 -0.9042 0.4846 -0.9048 0.4761 0.4795 0.4832 -0.9247 0.4559 -0.8960 0.4751 -0.9119 0.4631 -0.8792 0.4682 0.4676 -0.8970 0.4687 0.4707 -0.9455 0.4624 0.4570 3.6568 1.0034 1.0012 1.0073 1.8155 0.7410 0.7335 0.7593 0.8119 0.7929 1.6959 0.7913 1.6699 0.7593 0.7558 0.7902 1.6276 0.8060 1.7027 0.7994 1.6363 0.8072 1.6729 0.7830 0.7688 1.6897 0.8055 0.7637 1.6061 0.8077 0.8172 3.6568 1.0034 1.0012 1.0073 1.8155 0.7410 0.7335 0.7593 0.8119 0.7929 1.6959 0.7913 1.6699 0.7593 0.7558 0.7902 1.6276 0.8060 1.7027 0.7994 1.6363 0.8072 1.6729 0.7830 0.7688 1.6897 0.8055 0.7637 1.6061 0.8077 0.8172 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9627 0.8806 0.9738 0.7696 0.4907 0.5019 0.2431 0.2240 0.7574 0.6853 0.1264 0.7540 0.5789 0.7527 0.2073 0.7572 0.6267 0.1608 0.7171 0.1826 0.6135 0.1290 0.6787 0.1682 0.7354 0.7637 0.1434 0.6341 0.7615 0.1297 0.6769 0.6739 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 8 25 9 20 10 11 10 14 11 28 12 13 12 15 15 18 16 17 16 19 18 19 18 21 20 21 20 26 22 23 22 24 22 30 25 26 25 27 25 29 28 29 28 30 -0.013122924 -1010.513712440626 13.34435 -11.00864 2.33571 20.34327 -18.84093 1.50234 5.25194 -5.12428 0.12766 2.78008 7.06640 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:-1.0703,-1.7963,-.6482;-2.4078,-1.5986,-.9588;-.8423,-1.4204,.6901;-.7029,-3.1204,-.8266;-.253,-.9594,-1.5782;.7638,-1.1665,-1.6534;-.3898,.0665,-1.5568;4.1036,.3327,.1385;1.5947,2.6871,.4655;.8528,-.6259,1.9832;-.4914,1.5366,-1.5505;-1.0095,1.853,-.7475;2.1993,-1.396,-1.8035;2.3795,-2.3018,-1.5275;-.9568,1.8723,-2.3249;2.6284,-.8196,-1.1201;2.0032,2.5884,-.4172;1.2569,2.322,-.9775;3.1488,.2284,.0697;2.79,1.1273,-.1553;1.5803,-.1007,2.3323;2.2158,-.0599,1.5897;-3.2252,.2852,1.5927;-2.5203,-.3718,1.5947;-3.7783,.0226,.85;.6581,2.4173,2.0154;.9668,1.5008,2.2181;.8368,2.9411,2.8027;-1.6994,2.3719,.5929;-.9302,2.4178,1.1963;-2.2606,1.6522,.9474; 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 1080.7089825677 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 2.036e-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 0.011 sec Total time needed 0.028 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:-1.0703,-1.7963,-.6482;-2.4078,-1.5986,-.9588;-.8423,-1.4204,.6901;-.7029,-3.1204,-.8266;-.253,-.9594,-1.5782;.7638,-1.1665,-1.6534;-.3898,.0665,-1.5568;4.1036,.3327,.1385;1.5947,2.6871,.4655;.8528,-.6259,1.9832;-.4914,1.5366,-1.5505;-1.0095,1.853,-.7475;2.1993,-1.396,-1.8035;2.3795,-2.3018,-1.5275;-.9568,1.8723,-2.3249;2.6284,-.8196,-1.1201;2.0032,2.5884,-.4172;1.2569,2.322,-.9775;3.1488,.2284,.0697;2.79,1.1273,-.1553;1.5803,-.1007,2.3323;2.2158,-.0599,1.5897;-3.2252,.2852,1.5927;-2.5203,-.3718,1.5947;-3.7783,.0226,.85;.6581,2.4173,2.0154;.9668,1.5008,2.2181;.8368,2.9411,2.8027;-1.6994,2.3719,.5929;-.9302,2.4178,1.1963;-2.2606,1.6522,.9474; 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 2191 GEPOL Volume 1379.0040 GEPOL Surface-area 1009.6673 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60809576 1080.70898257 -2091.31707833 -3553.57369371 1462.25661538 -0.07687809 -2014.92319028 1004.31509452 2.00626596 61.000019909783 61.000019909783 122.000039819566 -64.263206553894 -5.532523381712 -69.795729935606 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 -681.8200 -681.6233 -681.6092 -531.1281 -530.6348 -530.5794 -530.5106 -530.4658 -530.3426 -530.1930 -530.1016 -529.9431 -192.2953 -35.7187 -34.4090 -34.3831 -31.4591 -30.7173 -30.6532 -30.4559 -30.3289 -30.1831 -30.0539 -29.7957 -29.6091 -17.7973 -17.3902 -16.4679 -16.4112 -16.2697 -16.1972 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0.468313 0.467440 -0.897150 0.468769 0.470799 -0.945617 0.462356 0.457072 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 4.2902 9.3945 9.4080 9.3911 8.8163 0.4710 0.4654 0.5247 0.5417 0.5451 8.9044 0.5154 8.9050 0.5238 0.5205 0.5167 8.9247 0.5440 8.8961 0.5249 8.9122 0.5369 8.8797 0.5317 0.5326 8.8971 0.5312 0.5292 8.9456 0.5376 0.5429 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 0.7098 -0.3945 -0.4080 -0.3911 -0.8163 0.5290 0.5346 0.4753 0.4583 0.4549 -0.9044 0.4846 -0.9050 0.4762 0.4795 0.4833 -0.9247 0.4560 -0.8961 0.4751 -0.9122 0.4631 -0.8797 0.4683 0.4674 -0.8971 0.4688 0.4708 -0.9456 0.4624 0.4571 3.6554 1.0035 1.0011 1.0080 1.8152 0.7408 0.7333 0.7593 0.8119 0.7932 1.6956 0.7914 1.6695 0.7592 0.7557 0.7902 1.6277 0.8059 1.7026 0.7994 1.6359 0.8073 1.6725 0.7834 0.7691 1.6896 0.8055 0.7637 1.6061 0.8078 0.8172 3.6554 1.0035 1.0011 1.0080 1.8152 0.7408 0.7333 0.7593 0.8119 0.7932 1.6956 0.7914 1.6695 0.7592 0.7557 0.7902 1.6277 0.8059 1.7026 0.7994 1.6359 0.8073 1.6725 0.7834 0.7691 1.6896 0.8055 0.7637 1.6061 0.8078 0.8172 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9622 0.8782 0.9747 0.7701 0.4902 0.5015 0.2432 0.2241 0.7573 0.6854 0.1263 0.7533 0.5785 0.7526 0.2079 0.7571 0.6265 0.1609 0.7171 0.1827 0.6135 0.1289 0.6788 0.1683 0.7343 0.7636 0.1439 0.6339 0.7614 0.1299 0.6768 0.6735 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 8 25 9 20 10 11 10 14 11 28 12 13 12 15 15 18 16 17 16 19 18 19 18 21 20 21 20 26 22 23 22 24 22 30 25 26 25 27 25 29 28 29 28 30 -0.013138271 -1010.513713490445 13.44409 -11.07757 2.36652 20.41067 -18.89796 1.51272 5.25142 -5.12969 0.12173 2.81133 7.14582 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:-1.0703,-1.7963,-.6482;-2.4078,-1.5986,-.9588;-.8423,-1.4204,.6901;-.7029,-3.1204,-.8266;-.253,-.9594,-1.5782;.7638,-1.1665,-1.6534;-.3898,.0665,-1.5568;4.1036,.3327,.1385;1.5947,2.6871,.4655;.8528,-.6259,1.9832;-.4914,1.5366,-1.5505;-1.0095,1.853,-.7475;2.1993,-1.396,-1.8035;2.3795,-2.3018,-1.5275;-.9568,1.8723,-2.3249;2.6284,-.8196,-1.1201;2.0032,2.5884,-.4172;1.2569,2.322,-.9775;3.1488,.2284,.0697;2.79,1.1273,-.1553;1.5803,-.1007,2.3323;2.2158,-.0599,1.5897;-3.2252,.2852,1.5927;-2.5203,-.3718,1.5947;-3.7783,.0226,.85;.6581,2.4173,2.0154;.9668,1.5008,2.2181;.8368,2.9411,2.8027;-1.6994,2.3719,.5929;-.9302,2.4178,1.1963;-2.2606,1.6522,.9474; 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 1080.7089825677 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 2.036e-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 0.014 sec Total time needed 0.031 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:-1.0703,-1.7963,-.6482;-2.4078,-1.5986,-.9588;-.8423,-1.4204,.6901;-.7029,-3.1204,-.8266;-.253,-.9594,-1.5782;.7638,-1.1665,-1.6534;-.3898,.0665,-1.5568;4.1036,.3327,.1385;1.5947,2.6871,.4655;.8528,-.6259,1.9832;-.4914,1.5366,-1.5505;-1.0095,1.853,-.7475;2.1993,-1.396,-1.8035;2.3795,-2.3018,-1.5275;-.9568,1.8723,-2.3249;2.6284,-.8196,-1.1201;2.0032,2.5884,-.4172;1.2569,2.322,-.9775;3.1488,.2284,.0697;2.79,1.1273,-.1553;1.5803,-.1007,2.3323;2.2158,-.0599,1.5897;-3.2252,.2852,1.5927;-2.5203,-.3718,1.5947;-3.7783,.0226,.85;.6581,2.4173,2.0154;.9668,1.5008,2.2181;.8368,2.9411,2.8027;-1.6994,2.3719,.5929;-.9302,2.4178,1.1963;-2.2606,1.6522,.9474; 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 2191 GEPOL Volume 1379.0040 GEPOL Surface-area 1009.6673 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60808700 1080.70898257 -2091.31706956 -3553.57350693 1462.25643736 -0.07687773 -2014.92260435 1004.31451735 2.00626653 61.000019910768 61.000019910768 122.000039821536 -64.263191952758 -5.532523644355 -69.795715597113 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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47.8301 47.9509 47.9685 48.0529 48.1608 48.2303 48.2586 48.3085 48.4411 48.4617 48.5129 48.5564 48.6002 48.6161 48.7021 48.9001 48.9437 49.0192 49.1468 49.2298 49.6411 49.7633 50.0233 50.8001 51.5832 52.1381 52.1940 52.6899 53.1986 53.3707 53.7708 53.9944 54.3346 54.8906 55.5725 56.9062 60.6196 65.6972 66.6829 66.8385 67.7049 68.1652 68.7426 69.3059 69.5411 69.9106 69.9355 70.1320 71.0030 72.6487 73.7715 74.1147 74.3765 74.6599 75.1878 75.5430 76.3469 77.2985 80.9062 82.3911 87.9573 88.8508 89.0277 270.2769 686.9606 689.0624 690.9562 692.8448 694.2625 694.5704 696.2249 697.0210 698.6266 890.1968 891.2391 899.1277 -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 0.709726 -0.394469 -0.407923 -0.391115 -0.816138 0.529019 0.534582 0.475347 0.458339 0.454932 -0.904427 0.484565 -0.905048 0.476227 0.479536 0.483315 -0.924647 0.455956 -0.896089 0.475127 -0.912206 0.463088 -0.879667 0.468308 0.467432 -0.897167 0.468780 0.470801 -0.945607 0.462353 0.457070 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 4.2903 9.3945 9.4079 9.3911 8.8161 0.4710 0.4654 0.5247 0.5417 0.5451 8.9044 0.5154 8.9050 0.5238 0.5205 0.5167 8.9246 0.5440 8.8961 0.5249 8.9122 0.5369 8.8797 0.5317 0.5326 8.8972 0.5312 0.5292 8.9456 0.5376 0.5429 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 0.7097 -0.3945 -0.4079 -0.3911 -0.8161 0.5290 0.5346 0.4753 0.4583 0.4549 -0.9044 0.4846 -0.9050 0.4762 0.4795 0.4833 -0.9246 0.4560 -0.8961 0.4751 -0.9122 0.4631 -0.8797 0.4683 0.4674 -0.8972 0.4688 0.4708 -0.9456 0.4624 0.4571 3.6555 1.0035 1.0012 1.0080 1.8154 0.7409 0.7334 0.7593 0.8119 0.7932 1.6955 0.7914 1.6694 0.7592 0.7557 0.7901 1.6277 0.8059 1.7026 0.7994 1.6359 0.8073 1.6725 0.7834 0.7691 1.6896 0.8055 0.7637 1.6061 0.8078 0.8172 3.6555 1.0035 1.0012 1.0080 1.8154 0.7409 0.7334 0.7593 0.8119 0.7932 1.6955 0.7914 1.6694 0.7592 0.7557 0.7901 1.6277 0.8059 1.7026 0.7994 1.6359 0.8073 1.6725 0.7834 0.7691 1.6896 0.8055 0.7637 1.6061 0.8078 0.8172 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9623 0.8782 0.9747 0.7702 0.4903 0.5015 0.2432 0.2241 0.7573 0.6854 0.1263 0.7533 0.5785 0.7526 0.2079 0.7571 0.6265 0.1609 0.7171 0.1827 0.6135 0.1289 0.6788 0.1683 0.7342 0.7636 0.1439 0.6339 0.7614 0.1299 0.6768 0.6735 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 8 25 9 20 10 11 10 14 11 28 12 13 12 15 15 18 16 17 16 19 18 19 18 21 20 21 20 26 22 23 22 24 22 30 25 26 25 27 25 29 28 29 28 30 -0.013138271 -1010.513704724180 13.44409 -11.07762 2.36647 20.41067 -18.89800 1.51267 5.25142 -5.12961 0.12181 2.81126 7.14565