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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.0566,-1.5225,.1668;-.2879,-.8343,-1.0034;-.7231,-2.6659,.2669;1.411,-1.8543,.1408;-.18,-.6803,1.3744;-1.1227,-.1638,1.4034;.554,.0096,1.5875;1.4219,3.5968,-.1668;-.7543,2.6233,-.2605;1.5783,1.0679,1.9057;1.3004,1.4892,2.7277;-2.3075,.5344,1.3966;-2.1249,1.2876,.7753;1.4353,1.7487,1.2035;-2.932,-.0534,.9121;1.0059,2.7304,-.1097;1.3153,2.2217,-.903;-1.7121,2.4454,-.3722;-1.7601,1.9211,-1.1798;-3.8282,-1.1819,-.0814;-3.5588,-2.0364,.2717;-3.3297,-1.1058,-.9015;3.7567,-.2032,-.8587;3.1541,-.747,-.3385;4.1139,-.8121,-1.5138;1.76,1.1792,-2.1464;2.5181,.7089,-1.7368;1.0383,.5426,-2.0928; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 939.0312681651 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 1.960e-02 Time for diagonalization 0.014 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 0.026 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" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.0566,-1.5225,.1668;-.2879,-.8343,-1.0034;-.7231,-2.6659,.2669;1.411,-1.8543,.1408;-.18,-.6803,1.3744;-1.1227,-.1638,1.4034;.554,.0096,1.5875;1.4219,3.5968,-.1668;-.7543,2.6233,-.2605;1.5783,1.0679,1.9057;1.3004,1.4892,2.7277;-2.3075,.5344,1.3966;-2.1249,1.2876,.7753;1.4353,1.7487,1.2035;-2.932,-.0534,.9121;1.0059,2.7304,-.1097;1.3153,2.2217,-.903;-1.7121,2.4454,-.3722;-1.7601,1.9211,-1.1798;-3.8282,-1.1819,-.0814;-3.5588,-2.0364,.2717;-3.3297,-1.1058,-.9015;3.7567,-.2032,-.8587;3.1541,-.747,-.3385;4.1139,-.8121,-1.5138;1.76,1.1792,-2.1464;2.5181,.7089,-1.7368;1.0383,.5426,-2.0928; 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 1984 GEPOL Volume 1275.3747 GEPOL Surface-area 951.4437 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31037104 939.03126817 -1873.34163921 -3165.94440292 1292.60276372 -0.07960666 -1862.84806829 928.53769725 2.00621695 55.999990203876 55.999990203876 111.999980407752 -59.253604614251 -5.081565893488 -64.335170507738 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.7689 -681.6944 -681.5571 -530.9571 -530.6168 -530.5154 -530.5131 -530.4723 -530.3451 -530.2317 -530.1837 -192.2327 -35.7105 -34.4422 -34.3193 -31.3397 -30.7130 -30.6541 -30.4858 -30.4015 -30.1268 -29.8858 -29.8155 -17.6629 -17.1588 -16.4610 -16.2308 -16.1935 -16.1645 -16.1074 -16.0642 -15.9527 -15.8175 -15.2880 -15.0448 -13.5694 -13.2906 -13.0770 -13.0102 -12.7615 -12.6770 -12.5159 -12.4162 -12.2802 -12.1594 -11.9553 -11.7609 -11.5442 -11.2668 -10.4257 -10.3992 -10.3470 -10.2453 -10.1734 -10.0855 -10.0631 2.7216 3.4639 4.1237 4.4408 5.0894 5.4694 5.9366 6.2391 6.5487 7.0632 7.6173 7.8631 8.0789 8.6144 8.8011 9.1311 9.4731 9.8454 10.2426 10.6092 11.6563 13.1068 14.0951 14.8898 21.7433 22.1581 22.5231 22.9500 23.2365 23.3785 23.6339 24.5008 24.7547 24.8373 25.3850 25.6737 26.0085 26.4123 26.5161 26.7765 26.9846 27.2458 27.4865 27.8922 28.3033 28.5934 28.6882 29.6791 29.9879 30.3671 30.7198 30.8754 30.9018 31.2761 31.3918 31.8361 32.1151 32.1216 32.4954 32.6495 32.9634 33.2787 33.5229 33.7010 33.9152 34.0818 34.3801 34.9634 35.2194 35.8356 36.3887 36.5673 36.7530 36.9742 37.4859 37.8541 39.0082 40.6582 40.8742 41.8840 42.4150 45.0187 45.9668 46.2008 47.1609 47.6187 47.7204 47.8371 47.9014 47.9946 48.0935 48.1287 48.2325 48.2871 48.3341 48.4350 48.4732 48.5487 48.6050 48.6937 48.7083 48.8748 48.9422 49.0604 49.3130 49.3774 49.6817 49.9644 50.8979 51.7350 52.3529 52.4583 52.7355 53.3957 53.7654 53.8732 54.6476 55.8425 57.1539 60.8333 64.9413 65.7300 66.6975 67.4245 67.8451 68.3908 69.0474 69.4991 69.8077 70.2774 71.7093 72.5788 72.9974 74.1019 74.3312 74.6049 75.4181 76.0082 77.2228 81.0284 83.0000 87.9766 88.9611 89.0985 270.4822 687.4211 688.1598 690.5180 691.9969 694.2392 696.0647 696.7545 699.2719 890.4479 891.3486 899.2038 -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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.703213 -0.404157 -0.391098 -0.399487 -0.820474 0.524027 0.519756 0.475878 0.468845 -0.904356 0.473777 -0.939416 0.471914 0.479187 0.470952 -0.895898 0.477097 -0.907023 0.461213 -0.866155 0.473106 0.473661 -0.881608 0.465238 0.469489 -0.916458 0.460463 0.458311 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2968 9.4042 9.3911 9.3995 8.8205 0.4760 0.4802 0.5241 0.5312 8.9044 0.5262 8.9394 0.5281 0.5208 0.5290 8.8959 0.5229 8.9070 0.5388 8.8662 0.5269 0.5263 8.8816 0.5348 0.5305 8.9165 0.5395 0.5417 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7032 -0.4042 -0.3911 -0.3995 -0.8205 0.5240 0.5198 0.4759 0.4688 -0.9044 0.4738 -0.9394 0.4719 0.4792 0.4710 -0.8959 0.4771 -0.9070 0.4612 -0.8662 0.4731 0.4737 -0.8816 0.4652 0.4695 -0.9165 0.4605 0.4583 3.6636 1.0023 1.0071 1.0050 1.8066 0.7407 0.7527 0.7591 0.8031 1.6671 0.7609 1.6347 0.8056 0.7939 0.8034 1.7041 0.7964 1.6454 0.7728 1.6925 0.7630 0.7619 1.6687 0.7888 0.7643 1.6344 0.8132 0.7920 3.6636 1.0023 1.0071 1.0050 1.8066 0.7407 0.7527 0.7591 0.8031 1.6671 0.7609 1.6347 0.8056 0.7939 0.8034 1.7041 0.7964 1.6454 0.7728 1.6925 0.7630 0.7619 1.6687 0.7888 0.7643 1.6344 0.8132 0.7920 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9137 0.9713 0.9149 0.7856 0.4491 0.5127 0.2866 0.2332 0.7568 0.1351 0.6674 0.7601 0.6361 0.6290 0.6516 0.1746 0.1547 0.1510 0.6152 0.1785 0.7699 0.7582 0.7578 0.7319 0.7662 0.1479 0.6667 0.7457 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 15 8 17 9 10 9 13 11 12 11 14 12 17 13 15 14 19 15 16 16 25 17 18 19 20 19 21 22 23 22 24 22 26 25 26 25 27 -0.011461202 -934.229175234712 0.19461 0.38553 0.58014 17.42526 -15.80374 1.62152 -0.19492 -0.45224 -0.64716 1.83976 4.67630 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.0547,-1.5228,.1662;-.2953,-.8304,-1.0004;-.7235,-2.6672,.2671;1.41,-1.8551,.1341;-.1792,-.6812,1.3757;-1.1221,-.1634,1.4055;.5554,.0077,1.5885;1.4194,3.5974,-.1677;-.7554,2.6225,-.2617;1.5803,1.0664,1.9025;1.3085,1.486,2.7267;-2.3077,.536,1.3966;-2.1261,1.2882,.7737;1.4337,1.7498,1.2039;-2.932,-.053,.9123;1.004,2.7305,-.1107;1.3178,2.2204,-.9017;-1.7133,2.4468,-.3752;-1.761,1.9263,-1.1841;-3.8278,-1.1832,-.0779;-3.5598,-2.0381,.2757;-3.3375,-1.1129,-.9042;3.757,-.2031,-.8561;3.1542,-.7481,-.3373;4.1168,-.8114,-1.5099;1.7637,1.1826,-2.144;2.5208,.7102,-1.7352;1.0426,.545,-2.0955; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 938.8995217533 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 1.971e-02 Time for diagonalization 0.013 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 0.026 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" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.0547,-1.5228,.1662;-.2953,-.8304,-1.0004;-.7235,-2.6672,.2671;1.41,-1.8551,.1341;-.1792,-.6812,1.3757;-1.1221,-.1634,1.4055;.5554,.0077,1.5885;1.4194,3.5974,-.1677;-.7554,2.6225,-.2617;1.5803,1.0664,1.9025;1.3085,1.486,2.7267;-2.3077,.536,1.3966;-2.1261,1.2882,.7737;1.4337,1.7498,1.2039;-2.932,-.053,.9123;1.004,2.7305,-.1107;1.3178,2.2204,-.9017;-1.7133,2.4468,-.3752;-1.761,1.9263,-1.1841;-3.8278,-1.1832,-.0779;-3.5598,-2.0381,.2757;-3.3375,-1.1129,-.9042;3.757,-.2031,-.8561;3.1542,-.7481,-.3373;4.1168,-.8114,-1.5099;1.7637,1.1826,-2.144;2.5208,.7102,-1.7352;1.0426,.545,-2.0955; 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 1987 GEPOL Volume 1275.6363 GEPOL Surface-area 951.8664 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31033735 938.89952175 -1873.20985911 -3165.71135615 1292.50149704 -0.07939612 -1862.84322544 928.53288809 2.00622213 55.999989364202 55.999989364202 111.999978728404 -59.253114430378 -5.081481016235 -64.334595446613 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.7660 -681.6891 -681.5639 -530.9530 -530.6107 -530.5166 -530.5077 -530.4728 -530.3541 -530.2269 -530.1909 -192.2388 -35.7033 -34.4361 -34.3192 -31.3338 -30.7127 -30.6503 -30.4869 -30.4014 -30.1311 -29.8875 -29.8170 -17.6574 -17.1531 -16.4619 -16.2262 -16.1919 -16.1586 -16.1057 -16.0583 -15.9570 -15.8186 -15.2856 -15.0407 -13.5712 -13.2931 -13.0768 -13.0074 -12.7640 -12.6776 -12.5116 -12.4151 -12.2824 -12.1601 -11.9536 -11.7615 -11.5453 -11.2607 -10.4243 -10.3992 -10.3447 -10.2464 -10.1729 -10.0890 -10.0631 2.7259 3.4656 4.1247 4.4432 5.0925 5.4621 5.9307 6.2363 6.5461 7.0607 7.6155 7.8670 8.0787 8.6015 8.8002 9.1287 9.4776 9.8476 10.2418 10.5936 11.6468 13.0927 14.0798 14.8710 21.7474 22.1623 22.5256 22.9465 23.2314 23.3781 23.6274 24.5047 24.7480 24.8417 25.3833 25.6687 26.0122 26.4156 26.5179 26.7829 26.9800 27.2535 27.4888 27.8907 28.3085 28.5900 28.6890 29.6896 29.9896 30.3713 30.7155 30.8731 30.9027 31.2837 31.3946 31.8329 32.1059 32.1288 32.4950 32.6516 32.9680 33.2953 33.5231 33.7087 33.9152 34.0750 34.3658 34.9678 35.2099 35.8301 36.3748 36.5632 36.7542 36.9565 37.4725 37.8457 39.0013 40.6446 40.8598 41.8405 42.4064 45.0229 45.9254 46.1830 47.1642 47.6144 47.7133 47.8419 47.8992 47.9939 48.0935 48.1272 48.2330 48.2854 48.3376 48.4349 48.4697 48.5474 48.6042 48.6940 48.7054 48.8668 48.9384 49.0307 49.3018 49.3721 49.6797 49.9470 50.8935 51.7225 52.3450 52.4450 52.7466 53.3989 53.7548 53.8675 54.6518 55.8263 57.1532 60.7973 64.9325 65.7346 66.6736 67.4161 67.8671 68.3945 69.0658 69.4994 69.8048 70.2715 71.7041 72.5689 73.0027 74.1124 74.3417 74.6154 75.4535 75.9875 77.2120 80.9786 82.9698 87.9674 88.9401 89.0511 270.4465 687.4155 688.1567 690.5274 691.9920 694.2331 696.0833 696.7392 699.2529 890.4225 891.3363 899.1924 -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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.704531 -0.404649 -0.391012 -0.400205 -0.820776 0.523932 0.519802 0.475747 0.468845 -0.904405 0.473764 -0.939487 0.471848 0.479141 0.471103 -0.896134 0.477240 -0.907199 0.461112 -0.866028 0.473122 0.473689 -0.881621 0.465226 0.469488 -0.916124 0.460668 0.458382 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2955 9.4046 9.3910 9.4002 8.8208 0.4761 0.4802 0.5243 0.5312 8.9044 0.5262 8.9395 0.5282 0.5209 0.5289 8.8961 0.5228 8.9072 0.5389 8.8660 0.5269 0.5263 8.8816 0.5348 0.5305 8.9161 0.5393 0.5416 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7045 -0.4046 -0.3910 -0.4002 -0.8208 0.5239 0.5198 0.4757 0.4688 -0.9044 0.4738 -0.9395 0.4718 0.4791 0.4711 -0.8961 0.4772 -0.9072 0.4611 -0.8660 0.4731 0.4737 -0.8816 0.4652 0.4695 -0.9161 0.4607 0.4584 3.6620 1.0015 1.0074 1.0044 1.8065 0.7408 0.7527 0.7592 0.8031 1.6669 0.7609 1.6348 0.8056 0.7940 0.8032 1.7037 0.7962 1.6451 0.7729 1.6926 0.7629 0.7618 1.6688 0.7889 0.7642 1.6350 0.8130 0.7917 3.6620 1.0015 1.0074 1.0044 1.8065 0.7408 0.7527 0.7592 0.8031 1.6669 0.7609 1.6348 0.8056 0.7940 0.8032 1.7037 0.7962 1.6451 0.7729 1.6926 0.7629 0.7618 1.6688 0.7889 0.7642 1.6350 0.8130 0.7917 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9136 0.9715 0.9140 0.7848 0.4494 0.5130 0.2864 0.2329 0.7569 0.1352 0.6673 0.7601 0.6362 0.6293 0.6514 0.1743 0.1547 0.1510 0.6146 0.1790 0.7700 0.7581 0.7579 0.7318 0.7663 0.1479 0.6664 0.7461 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 15 8 17 9 10 9 13 11 12 11 14 12 17 13 15 14 19 15 16 16 25 17 18 19 20 19 21 22 23 22 24 22 26 25 26 25 27 -0.011455141 -934.229214782504 0.21704 0.36726 0.58429 17.41544 -15.80846 1.60698 -0.18823 -0.46162 -0.64985 1.82923 4.64954 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.0505,-1.5215,.1624;-.3033,-.8225,-1.0002;-.7258,-2.6669,.2633;1.4068,-1.8561,.1233;-.1788,-.6822,1.376;-1.1213,-.1622,1.4058;.5576,.0045,1.5885;1.4134,3.5971,-.1682;-.7581,2.6242,-.2676;1.5866,1.0607,1.8984;1.3225,1.4834,2.723;-2.3083,.5378,1.3952;-2.1273,1.2889,.771;1.4409,1.7445,1.2004;-2.9312,-.0528,.9098;1.0003,2.7292,-.1101;1.3129,2.22,-.9032;-1.7164,2.4508,-.3802;-1.7665,1.9358,-1.1916;-3.832,-1.1883,-.0699;-3.5642,-2.0417,.2877;-3.3493,-1.1256,-.9017;3.7596,-.2036,-.8491;3.1544,-.749,-.3336;4.1217,-.8114,-1.502;1.7721,1.1886,-2.1377;2.5284,.7158,-1.7275;1.053,.5485,-2.0955; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 938.6495622074 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 1.982e-02 Time for diagonalization 0.013 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 0.030 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" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.0505,-1.5215,.1624;-.3033,-.8225,-1.0002;-.7258,-2.6669,.2633;1.4068,-1.8561,.1233;-.1788,-.6822,1.376;-1.1213,-.1622,1.4058;.5576,.0045,1.5885;1.4134,3.5971,-.1682;-.7581,2.6242,-.2676;1.5866,1.0607,1.8984;1.3225,1.4834,2.723;-2.3083,.5378,1.3952;-2.1273,1.2889,.771;1.4409,1.7445,1.2004;-2.9312,-.0528,.9098;1.0003,2.7292,-.1101;1.3129,2.22,-.9032;-1.7164,2.4508,-.3802;-1.7665,1.9358,-1.1916;-3.832,-1.1883,-.0699;-3.5642,-2.0417,.2877;-3.3493,-1.1256,-.9017;3.7596,-.2036,-.8491;3.1544,-.749,-.3336;4.1217,-.8114,-1.502;1.7721,1.1886,-2.1377;2.5284,.7158,-1.7275;1.053,.5485,-2.0955; 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 1989 GEPOL Volume 1275.9590 GEPOL Surface-area 952.3471 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -934.31028178 938.64956221 -1872.95984399 -3165.23692145 1292.27707746 -0.07920963 -1862.83325595 928.52297417 2.00623281 55.999985382521 55.999985382521 111.999970765043 -59.251956930683 -5.081312994455 -64.333269925139 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.7612 -681.6907 -681.5727 -530.9603 -530.6131 -530.5156 -530.4970 -530.4732 -530.3591 -530.2189 -530.1986 -192.2512 -35.6956 -34.4258 -34.3241 -31.3303 -30.7106 -30.6476 -30.4868 -30.4000 -30.1345 -29.8885 -29.8152 -17.6504 -17.1514 -16.4585 -16.2193 -16.1904 -16.1561 -16.1021 -16.0516 -15.9546 -15.8187 -15.2848 -15.0350 -13.5724 -13.2928 -13.0784 -13.0051 -12.7662 -12.6784 -12.5096 -12.4128 -12.2854 -12.1631 -11.9506 -11.7615 -11.5483 -11.2611 -10.4221 -10.3975 -10.3450 -10.2477 -10.1749 -10.0892 -10.0623 2.7301 3.4645 4.1260 4.4467 5.0965 5.4504 5.9254 6.2344 6.5358 7.0568 7.6111 7.8723 8.0798 8.5803 8.7932 9.1268 9.4795 9.8513 10.2398 10.5736 11.6228 13.0805 14.0558 14.8459 21.7532 22.1666 22.5184 22.9437 23.2207 23.3842 23.6157 24.5106 24.7446 24.8572 25.3824 25.6594 26.0083 26.4197 26.5218 26.7892 26.9721 27.2585 27.4862 27.8892 28.3184 28.5851 28.6879 29.7008 29.9825 30.3771 30.7053 30.8820 30.8944 31.2913 31.4013 31.8382 32.0874 32.1539 32.4869 32.6471 32.9760 33.3211 33.5354 33.7162 33.9157 34.0709 34.3444 34.9658 35.1879 35.8200 36.3505 36.5525 36.7554 36.9457 37.4757 37.8212 39.0047 40.6222 40.8374 41.8009 42.3871 45.0045 45.8847 46.1601 47.1681 47.6081 47.7036 47.8424 47.8988 47.9922 48.0950 48.1253 48.2312 48.2889 48.3372 48.4344 48.4705 48.5510 48.6061 48.6936 48.7012 48.8584 48.9378 48.9925 49.2879 49.3662 49.6810 49.9296 50.8920 51.7045 52.3336 52.4249 52.7558 53.4059 53.7456 53.8738 54.6566 55.8082 57.1402 60.7423 64.9227 65.7303 66.6284 67.3988 67.8972 68.3963 69.0580 69.4915 69.7945 70.2559 71.6904 72.5467 73.0055 74.1316 74.3330 74.6464 75.5010 75.9394 77.1804 80.9067 82.9253 87.9474 88.9271 88.9827 270.3892 687.4132 688.1467 690.5336 691.9853 694.2362 696.1095 696.7182 699.2312 890.3832 891.3232 899.1702 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.706387 -0.405277 -0.390585 -0.401368 -0.821345 0.523834 0.519884 0.475429 0.468677 -0.904276 0.473769 -0.939239 0.471677 0.478930 0.471163 -0.896543 0.477453 -0.907384 0.460959 -0.865972 0.473170 0.473780 -0.881583 0.465186 0.469494 -0.915654 0.460874 0.458564 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2936 9.4053 9.3906 9.4014 8.8213 0.4762 0.4801 0.5246 0.5313 8.9043 0.5262 8.9392 0.5283 0.5211 0.5288 8.8965 0.5225 8.9074 0.5390 8.8660 0.5268 0.5262 8.8816 0.5348 0.5305 8.9157 0.5391 0.5414 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7064 -0.4053 -0.3906 -0.4014 -0.8213 0.5238 0.5199 0.4754 0.4687 -0.9043 0.4738 -0.9392 0.4717 0.4789 0.4712 -0.8965 0.4775 -0.9074 0.4610 -0.8660 0.4732 0.4738 -0.8816 0.4652 0.4695 -0.9157 0.4609 0.4586 3.6598 1.0007 1.0083 1.0030 1.8063 0.7408 0.7526 0.7595 0.8033 1.6670 0.7609 1.6352 0.8058 0.7943 0.8030 1.7032 0.7959 1.6447 0.7730 1.6927 0.7629 0.7617 1.6689 0.7890 0.7642 1.6359 0.8129 0.7912 3.6598 1.0007 1.0083 1.0030 1.8063 0.7408 0.7526 0.7595 0.8033 1.6670 0.7609 1.6352 0.8058 0.7943 0.8030 1.7032 0.7959 1.6447 0.7730 1.6927 0.7629 0.7617 1.6689 0.7890 0.7642 1.6359 0.8129 0.7912 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.9134 0.9723 0.9124 0.7836 0.4498 0.5133 0.2861 0.2326 0.7571 0.1356 0.6672 0.7602 0.6365 0.6300 0.6513 0.1738 0.1547 0.1510 0.6133 0.1799 0.7702 0.7581 0.7579 0.7318 0.7663 0.1481 0.6661 0.7464 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 15 8 17 9 10 9 13 11 12 11 14 12 17 13 15 14 19 15 16 16 25 17 18 19 20 19 21 22 23 22 24 22 26 25 26 25 27 -0.011447697 -934.229244140205 0.25424 0.33425 0.58849 17.39524 -15.80224 1.59300 -0.15944 -0.50024 -0.65969 1.82185 4.63078 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.0462,-1.5179,.1555;-.3092,-.8136,-1.0035;-.7297,-2.663,.256;1.4026,-1.8543,.1109;-.178,-.682,1.3735;-1.1192,-.1599,1.4029;.5607,.0023,1.5851;1.4047,3.5978,-.1681;-.7628,2.6264,-.2729;1.596,1.0548,1.8904;1.3429,1.4729,2.721;-2.3073,.5396,1.3914;-2.1303,1.2885,.7639;1.4401,1.7429,1.1989;-2.9305,-.0544,.9098;.9938,2.7288,-.1119;1.3199,2.2171,-.8992;-1.7217,2.4564,-.3872;-1.7729,1.9443,-1.2006;-3.8386,-1.1945,-.0573;-3.5724,-2.0468,.3038;-3.3624,-1.1395,-.8933;3.7625,-.2036,-.8394;3.1556,-.7498,-.3266;4.1277,-.8109,-1.491;1.7812,1.1935,-2.1306;2.5367,.719,-1.7202;1.0629,.552,-2.0944; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 938.6107994198 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 1.987e-02 Time for diagonalization 0.013 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 0.030 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" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.0462,-1.5179,.1555;-.3092,-.8136,-1.0035;-.7297,-2.663,.256;1.4026,-1.8543,.1109;-.178,-.682,1.3735;-1.1192,-.1599,1.4029;.5607,.0023,1.5851;1.4047,3.5978,-.1681;-.7628,2.6264,-.2729;1.596,1.0548,1.8904;1.3429,1.4729,2.721;-2.3073,.5396,1.3914;-2.1303,1.2885,.7639;1.4401,1.7429,1.1989;-2.9305,-.0544,.9098;.9938,2.7288,-.1119;1.3199,2.2171,-.8992;-1.7217,2.4564,-.3872;-1.7729,1.9443,-1.2006;-3.8386,-1.1945,-.0573;-3.5724,-2.0468,.3038;-3.3624,-1.1395,-.8933;3.7625,-.2036,-.8394;3.1556,-.7498,-.3266;4.1277,-.8109,-1.491;1.7812,1.1935,-2.1306;2.5367,.719,-1.7202;1.0629,.552,-2.0944; 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 1989 GEPOL Volume 1275.8938 GEPOL Surface-area 952.4405 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31030162 938.61079942 -1872.92110104 -3165.18992175 1292.26882071 -0.07903000 -1862.83126876 928.52096714 2.00623501 55.999978920223 55.999978920223 111.999957840446 -59.251516995921 -5.081272209194 -64.332789205115 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.7592 -681.6951 -681.5788 -530.9668 -530.6127 -530.5210 -530.4923 -530.4741 -530.3618 -530.2128 -530.2065 -192.2579 -35.6957 -34.4215 -34.3316 -31.3317 -30.7098 -30.6473 -30.4856 -30.3970 -30.1356 -29.8895 -29.8110 -17.6466 -17.1559 -16.4555 -16.2172 -16.1869 -16.1556 -16.0962 -16.0480 -15.9534 -15.8209 -15.2871 -15.0343 -13.5718 -13.2924 -13.0804 -13.0061 -12.7673 -12.6795 -12.5077 -12.4138 -12.2883 -12.1657 -11.9488 -11.7623 -11.5515 -11.2657 -10.4202 -10.3990 -10.3433 -10.2483 -10.1736 -10.0943 -10.0594 2.7352 3.4646 4.1271 4.4466 5.0980 5.4396 5.9246 6.2357 6.5234 7.0539 7.6115 7.8748 8.0804 8.5684 8.7920 9.1240 9.4856 9.8579 10.2393 10.5654 11.6057 13.0773 14.0407 14.8386 21.7646 22.1687 22.5205 22.9289 23.2162 23.3858 23.6043 24.5153 24.7405 24.8652 25.3796 25.6518 26.0043 26.4263 26.5258 26.7933 26.9596 27.2712 27.4925 27.8855 28.3341 28.5687 28.6849 29.7104 29.9848 30.3813 30.7042 30.8910 30.8926 31.2948 31.4023 31.8465 32.0811 32.1722 32.4863 32.6386 32.9802 33.3390 33.5322 33.7225 33.9098 34.0658 34.3244 34.9601 35.1649 35.8124 36.3369 36.5362 36.7529 36.9449 37.4792 37.7971 39.0119 40.6057 40.8239 41.7716 42.3817 44.9909 45.8786 46.1434 47.1728 47.6040 47.6955 47.8412 47.9019 47.9955 48.0998 48.1266 48.2304 48.2941 48.3360 48.4361 48.4670 48.5515 48.6082 48.6909 48.6974 48.8621 48.9369 48.9814 49.2884 49.3646 49.6747 49.9202 50.8905 51.7041 52.3349 52.4094 52.7628 53.4157 53.7509 53.8681 54.6695 55.8040 57.1342 60.7116 64.9266 65.7240 66.6091 67.3998 67.9089 68.3902 69.0511 69.4999 69.8056 70.2695 71.6840 72.5470 73.0067 74.1159 74.3472 74.6507 75.5317 75.9217 77.1446 80.8694 82.9083 87.9434 88.9263 88.9579 270.3660 687.4088 688.1427 690.5508 691.9797 694.2332 696.1431 696.7084 699.2230 890.3707 891.3196 899.1644 -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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.706804 -0.405346 -0.389972 -0.402010 -0.821543 0.523871 0.519794 0.475123 0.468568 -0.904114 0.473871 -0.939129 0.471420 0.478680 0.471262 -0.897130 0.477734 -0.907701 0.460823 -0.865888 0.473193 0.473825 -0.881563 0.465159 0.469540 -0.915286 0.461213 0.458804 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2932 9.4053 9.3900 9.4020 8.8215 0.4761 0.4802 0.5249 0.5314 8.9041 0.5261 8.9391 0.5286 0.5213 0.5287 8.8971 0.5223 8.9077 0.5392 8.8659 0.5268 0.5262 8.8816 0.5348 0.5305 8.9153 0.5388 0.5412 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7068 -0.4053 -0.3900 -0.4020 -0.8215 0.5239 0.5198 0.4751 0.4686 -0.9041 0.4739 -0.9391 0.4714 0.4787 0.4713 -0.8971 0.4777 -0.9077 0.4608 -0.8659 0.4732 0.4738 -0.8816 0.4652 0.4695 -0.9153 0.4612 0.4588 3.6593 1.0006 1.0092 1.0022 1.8063 0.7408 0.7528 0.7597 0.8035 1.6672 0.7608 1.6352 0.8061 0.7945 0.8029 1.7023 0.7954 1.6441 0.7731 1.6928 0.7628 0.7616 1.6690 0.7890 0.7642 1.6367 0.8125 0.7908 3.6593 1.0006 1.0092 1.0022 1.8063 0.7408 0.7528 0.7597 0.8035 1.6672 0.7608 1.6352 0.8061 0.7945 0.8029 1.7023 0.7954 1.6441 0.7731 1.6928 0.7628 0.7616 1.6690 0.7890 0.7642 1.6367 0.8125 0.7908 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.9138 0.9732 0.9115 0.7826 0.4504 0.5136 0.2856 0.2326 0.7574 0.1360 0.6669 0.7601 0.6368 0.6306 0.6511 0.1735 0.1546 0.1511 0.6117 0.1811 0.7704 0.7581 0.7579 0.7317 0.7662 0.1483 0.6655 0.7464 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 15 8 17 9 10 9 13 11 12 11 14 12 17 13 15 14 19 15 16 16 25 17 18 19 20 19 21 22 23 22 24 22 26 25 26 25 27 -0.011444182 -934.229267148777 0.29583 0.30315 0.59898 17.34599 -15.78320 1.56278 -0.08896 -0.55474 -0.64370 1.79316 4.55784 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.0255,-1.4991,.1196;-.3415,-.7686,-1.0194;-.7512,-2.6415,.2161;1.3814,-1.8433,.0452;-.1739,-.6812,1.3585;-1.1075,-.1488,1.3891;.5764,-.0092,1.5668;1.3634,3.6007,-.167;-.7844,2.6335,-.2999;1.6412,1.0252,1.8513;1.4451,1.4228,2.7116;-2.3013,.5474,1.3711;-2.1428,1.2871,.73;1.4423,1.7339,1.1903;-2.927,-.0608,.9097;.9637,2.7262,-.116;1.3314,2.2096,-.8878;-1.7466,2.4811,-.419;-1.8074,1.9886,-1.245;-3.8703,-1.2228,.0069;-3.6132,-2.0689,.3894;-3.4331,-1.2157,-.8542;3.7796,-.2047,-.7855;3.1585,-.7545,-.2929;4.1609,-.8074,-1.433;1.8322,1.2166,-2.0925;2.5796,.7317,-1.677;1.117,.5682,-2.0993; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 938.5125358762 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 2.013e-02 Time for diagonalization 0.013 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 0.025 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" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.0255,-1.4991,.1196;-.3415,-.7686,-1.0194;-.7512,-2.6415,.2161;1.3814,-1.8433,.0452;-.1739,-.6812,1.3585;-1.1075,-.1488,1.3891;.5764,-.0092,1.5668;1.3634,3.6007,-.167;-.7844,2.6335,-.2999;1.6412,1.0252,1.8513;1.4451,1.4228,2.7116;-2.3013,.5474,1.3711;-2.1428,1.2871,.73;1.4423,1.7339,1.1903;-2.927,-.0608,.9097;.9637,2.7262,-.116;1.3314,2.2096,-.8878;-1.7466,2.4811,-.419;-1.8074,1.9886,-1.245;-3.8703,-1.2228,.0069;-3.6132,-2.0689,.3894;-3.4331,-1.2157,-.8542;3.7796,-.2047,-.7855;3.1585,-.7545,-.2929;4.1609,-.8074,-1.433;1.8322,1.2166,-2.0925;2.5796,.7317,-1.677;1.117,.5682,-2.0993; 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 1988 GEPOL Volume 1276.3291 GEPOL Surface-area 953.6911 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31019280 938.51253588 -1872.82272867 -3165.18192810 1292.35919942 -0.07822680 -1862.79565058 928.48545778 2.00627337 55.999966696052 55.999966696052 111.999933392104 -59.246727996471 -5.080950186341 -64.327678182812 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.7472 -681.6967 -681.6039 -530.9866 -530.6179 -530.5403 -530.4812 -530.4560 -530.3644 -530.2442 -530.1846 -192.2736 -35.6950 -34.4067 -34.3539 -31.3298 -30.6938 -30.6324 -30.4711 -30.3692 -30.1281 -29.8811 -29.7816 -17.6260 -17.1733 -16.4311 -16.2122 -16.1793 -16.1365 -16.0748 -16.0090 -15.9364 -15.8246 -15.2924 -15.0332 -13.5676 -13.2876 -13.0850 -13.0023 -12.7697 -12.6788 -12.4910 -12.4025 -12.2974 -12.1712 -11.9371 -11.7566 -11.5597 -11.2751 -10.4135 -10.3966 -10.3309 -10.2502 -10.1661 -10.1032 -10.0443 2.7562 3.4609 4.1243 4.4311 5.0982 5.3720 5.9076 6.2249 6.4708 7.0439 7.6080 7.8891 8.0790 8.5077 8.7843 9.1024 9.4961 9.8981 10.2410 10.5315 11.5422 13.0560 13.9852 14.8205 21.8124 22.1751 22.5144 22.8754 23.1805 23.4006 23.5512 24.5257 24.7258 24.8876 25.3724 25.6090 25.9692 26.4514 26.5223 26.8004 26.9052 27.3157 27.5235 27.8739 28.3712 28.5138 28.6622 29.7727 29.9782 30.3961 30.6537 30.8736 30.9493 31.3224 31.4178 31.8868 32.0283 32.2430 32.4739 32.6075 33.0048 33.4387 33.5209 33.7672 33.8676 34.0229 34.2220 34.9059 35.0936 35.7756 36.2727 36.4598 36.7445 36.9303 37.4886 37.7031 39.0396 40.4970 40.7518 41.5316 42.3227 44.9549 45.8556 46.0694 47.1988 47.5866 47.6493 47.8516 47.9144 48.0130 48.1252 48.1461 48.2376 48.3206 48.3409 48.4507 48.4627 48.5653 48.6184 48.6895 48.7009 48.8723 48.9343 48.9654 49.2750 49.3862 49.6477 49.8892 50.8888 51.6808 52.3274 52.3685 52.8003 53.4409 53.7871 53.8793 54.7271 55.8109 57.1429 60.5858 64.9028 65.7010 66.5570 67.4194 67.9549 68.3571 68.9622 69.5027 69.8387 70.2976 71.6781 72.4797 72.9966 73.9716 74.3035 74.6438 75.6925 75.9358 76.9827 80.7129 82.8505 87.9324 88.8586 88.9438 270.2875 687.3753 688.1071 690.6057 691.9405 694.2301 696.2888 696.6588 699.1879 890.3434 891.3129 899.1583 -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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.707770 -0.405674 -0.387617 -0.404132 -0.822388 0.524277 0.519259 0.473820 0.468139 -0.903466 0.474177 -0.939275 0.470514 0.477589 0.471907 -0.898945 0.478900 -0.908922 0.460140 -0.865592 0.473233 0.474140 -0.881433 0.465021 0.469704 -0.913651 0.462515 0.459989 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2922 9.4057 9.3876 9.4041 8.8224 0.4757 0.4807 0.5262 0.5319 8.9035 0.5258 8.9393 0.5295 0.5224 0.5281 8.8989 0.5211 8.9089 0.5399 8.8656 0.5268 0.5259 8.8814 0.5350 0.5303 8.9137 0.5375 0.5400 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7078 -0.4057 -0.3876 -0.4041 -0.8224 0.5243 0.5193 0.4738 0.4681 -0.9035 0.4742 -0.9393 0.4705 0.4776 0.4719 -0.8989 0.4789 -0.9089 0.4601 -0.8656 0.4732 0.4741 -0.8814 0.4650 0.4697 -0.9137 0.4625 0.4600 3.6585 0.9998 1.0128 0.9996 1.8065 0.7403 0.7537 0.7608 0.8040 1.6680 0.7607 1.6344 0.8073 0.7951 0.8023 1.6998 0.7934 1.6417 0.7737 1.6932 0.7625 0.7611 1.6698 0.7895 0.7641 1.6401 0.8114 0.7887 3.6585 0.9998 1.0128 0.9996 1.8065 0.7403 0.7537 0.7608 0.8040 1.6680 0.7607 1.6344 0.8073 0.7951 0.8023 1.6998 0.7934 1.6417 0.7737 1.6932 0.7625 0.7611 1.6698 0.7895 0.7641 1.6401 0.8114 0.7887 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.9163 0.9768 0.9083 0.7783 0.4532 0.5151 0.2827 0.2322 0.7585 0.1379 0.6656 0.7599 0.6375 0.6331 0.6502 0.1721 0.1544 0.1511 0.6056 0.1855 0.7713 0.7583 0.7582 0.7312 0.7660 0.1497 0.6629 0.7472 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 15 8 17 9 10 9 13 11 12 11 14 12 17 13 15 14 19 15 16 16 25 17 18 19 20 19 21 22 23 22 24 22 26 25 26 25 27 -0.011426395 -934.229146301141 0.49102 0.13677 0.62778 17.09215 -15.66724 1.42491 0.25715 -0.85308 -0.59593 1.66722 4.23773 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.0365,-1.5068,.1337;-.3229,-.7895,-1.0151;-.7427,-2.6488,.2306;1.3915,-1.8481,.0753;-.1752,-.6808,1.3619;-1.112,-.1537,1.3927;.5698,-.0035,1.5727;1.3819,3.5986,-.1659;-.7749,2.6297,-.2875;1.6205,1.0391,1.8694;1.3944,1.4452,2.7139;-2.3033,.5434,1.3791;-2.137,1.288,.745;1.4437,1.7372,1.1936;-2.9297,-.0575,.9106;.9773,2.7265,-.1128;1.3224,2.2143,-.8936;-1.7356,2.4691,-.4041;-1.7919,1.9664,-1.2234;-3.8582,-1.2099,-.0205;-3.596,-2.0581,.3531;-3.3995,-1.1792,-.8664;3.7726,-.2043,-.8084;3.1577,-.752,-.3068;4.1458,-.809,-1.4582;1.8099,1.2042,-2.1103;2.5602,.7251,-1.6946;1.0928,.5603,-2.097; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 938.7893258530 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 1.996e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.027 sec Total time needed 0.041 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" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.0365,-1.5068,.1337;-.3229,-.7895,-1.0151;-.7427,-2.6488,.2306;1.3915,-1.8481,.0753;-.1752,-.6808,1.3619;-1.112,-.1537,1.3927;.5698,-.0035,1.5727;1.3819,3.5986,-.1659;-.7749,2.6297,-.2875;1.6205,1.0391,1.8694;1.3944,1.4452,2.7139;-2.3033,.5434,1.3791;-2.137,1.288,.745;1.4437,1.7372,1.1936;-2.9297,-.0575,.9106;.9773,2.7265,-.1128;1.3224,2.2143,-.8936;-1.7356,2.4691,-.4041;-1.7919,1.9664,-1.2234;-3.8582,-1.2099,-.0205;-3.596,-2.0581,.3531;-3.3995,-1.1792,-.8664;3.7726,-.2043,-.8084;3.1577,-.752,-.3068;4.1458,-.809,-1.4582;1.8099,1.2042,-2.1103;2.5602,.7251,-1.6946;1.0928,.5603,-2.097; 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 1990 GEPOL Volume 1275.5726 GEPOL Surface-area 952.5460 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31036836 938.78932585 -1873.09969421 -3165.62977865 1292.53008444 -0.07860332 -1862.83954799 928.52917963 2.00622618 55.999968104589 55.999968104589 111.999936209178 -59.252135032713 -5.081379945465 -64.333514978178 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.7582 -681.6964 -681.5848 -530.9765 -530.6169 -530.5387 -530.4842 -530.4790 -530.3599 -530.2216 -530.2025 -192.2582 -35.7015 -34.4212 -34.3420 -31.3368 -30.7110 -30.6495 -30.4860 -30.3933 -30.1379 -29.8906 -29.8013 -17.6400 -17.1713 -16.4561 -16.2211 -16.1893 -16.1580 -16.0944 -16.0395 -15.9479 -15.8271 -15.2919 -15.0393 -13.5722 -13.2908 -13.0837 -13.0078 -12.7687 -12.6819 -12.5038 -12.4122 -12.2931 -12.1692 -11.9451 -11.7635 -11.5551 -11.2718 -10.4192 -10.4031 -10.3423 -10.2504 -10.1727 -10.0981 -10.0538 2.7508 3.4685 4.1279 4.4488 5.1014 5.4111 5.9274 6.2384 6.4997 7.0512 7.6164 7.8854 8.0884 8.5512 8.7930 9.1257 9.4976 9.8810 10.2449 10.5575 11.5861 13.0752 14.0249 14.8482 21.7922 22.1720 22.5199 22.9004 23.1945 23.3966 23.5808 24.5196 24.7390 24.8838 25.3774 25.6350 25.9887 26.4469 26.5286 26.8012 26.9337 27.2941 27.5022 27.8804 28.3578 28.5368 28.6697 29.7402 29.9825 30.3858 30.6839 30.8829 30.9326 31.3116 31.4133 31.8735 32.0569 32.2178 32.4814 32.6267 32.9915 33.3854 33.5312 33.7435 33.8938 34.0525 34.2752 34.9332 35.1218 35.7996 36.3165 36.4991 36.7482 36.9440 37.4950 37.7546 39.0403 40.5586 40.7948 41.6636 42.3536 44.9894 45.8954 46.1164 47.1888 47.5977 47.6675 47.8390 47.9051 48.0030 48.1076 48.1359 48.2311 48.3044 48.3308 48.4401 48.4610 48.5594 48.6157 48.6889 48.6952 48.8697 48.9419 48.9891 49.2897 49.3726 49.6598 49.9133 50.8921 51.7037 52.3434 52.3843 52.7773 53.4303 53.7763 53.8813 54.6953 55.8250 57.1526 60.6775 64.9459 65.7205 66.6149 67.4312 67.9504 68.3972 69.0476 69.5133 69.8234 70.3020 71.7048 72.5593 73.0129 74.0850 74.3428 74.6784 75.6374 75.9147 77.0812 80.8167 82.9076 87.9632 88.9335 88.9547 270.3644 687.3996 688.1334 690.5787 691.9663 694.2446 696.2103 696.6892 699.2106 890.3837 891.3268 899.1818 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.705991 -0.404962 -0.388961 -0.402365 -0.821647 0.524194 0.519601 0.474622 0.468434 -0.904079 0.474145 -0.939410 0.471038 0.478285 0.471603 -0.898054 0.478348 -0.908332 0.460536 -0.865911 0.473235 0.474013 -0.881571 0.465196 0.469646 -0.914779 0.461784 0.459403 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2940 9.4050 9.3890 9.4024 8.8216 0.4758 0.4804 0.5254 0.5316 8.9041 0.5259 8.9394 0.5290 0.5217 0.5284 8.8981 0.5217 8.9083 0.5395 8.8659 0.5268 0.5260 8.8816 0.5348 0.5304 8.9148 0.5382 0.5406 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7060 -0.4050 -0.3890 -0.4024 -0.8216 0.5242 0.5196 0.4746 0.4684 -0.9041 0.4741 -0.9394 0.4710 0.4783 0.4716 -0.8981 0.4783 -0.9083 0.4605 -0.8659 0.4732 0.4740 -0.8816 0.4652 0.4696 -0.9148 0.4618 0.4594 3.6606 1.0008 1.0106 1.0018 1.8067 0.7405 0.7532 0.7601 0.8036 1.6673 0.7606 1.6344 0.8066 0.7948 0.8026 1.7011 0.7945 1.6429 0.7733 1.6929 0.7627 0.7613 1.6694 0.7892 0.7641 1.6379 0.8121 0.7898 3.6606 1.0008 1.0106 1.0018 1.8067 0.7405 0.7532 0.7601 0.8036 1.6673 0.7606 1.6344 0.8066 0.7948 0.8026 1.7011 0.7945 1.6429 0.7733 1.6929 0.7627 0.7613 1.6694 0.7892 0.7641 1.6379 0.8121 0.7898 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.9157 0.9747 0.9108 0.7809 0.4519 0.5144 0.2839 0.2323 0.7578 0.1369 0.6662 0.7599 0.6372 0.6316 0.6507 0.1729 0.1544 0.1511 0.6091 0.1829 0.7708 0.7583 0.7580 0.7314 0.7661 0.1491 0.6642 0.7467 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 15 8 17 9 10 9 13 11 12 11 14 12 17 13 15 14 19 15 16 16 25 17 18 19 20 19 21 22 23 22 24 22 26 25 26 25 27 -0.011440024 -934.229281350895 0.38941 0.22121 0.61062 17.20420 -15.70969 1.49451 0.12171 -0.73108 -0.60936 1.72562 4.38617 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.0346,-1.503,.1241;-.3239,-.7821,-1.0221;-.7484,-2.6427,.2186;1.388,-1.8476,.0638;-.174,-.68,1.3549;-1.1096,-.1519,1.387;.5729,-.0053,1.5666;1.3742,3.5991,-.1635;-.7792,2.6302,-.2929;1.6273,1.0346,1.8624;1.4094,1.4358,2.7114;-2.3014,.545,1.3751;-2.1382,1.2889,.7396;1.4453,1.7362,1.1917;-2.9303,-.057,.9118;.9717,2.7259,-.112;1.3211,2.2147,-.8915;-1.7402,2.4715,-.4091;-1.7982,1.9708,-1.2295;-3.8659,-1.2143,-.0065;-3.6047,-2.0602,.373;-3.4116,-1.1925,-.8551;3.777,-.2043,-.7967;3.1591,-.752,-.2988;4.1521,-.8082,-1.4461;1.8201,1.206,-2.1048;2.5678,.7266,-1.6848;1.1031,.5618,-2.0995; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 938.8730263839 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 1.996e-02 Time for diagonalization 0.014 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 0.026 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" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.0346,-1.503,.1241;-.3239,-.7821,-1.0221;-.7484,-2.6427,.2186;1.388,-1.8476,.0638;-.174,-.68,1.3549;-1.1096,-.1519,1.387;.5729,-.0053,1.5666;1.3742,3.5991,-.1635;-.7792,2.6302,-.2929;1.6273,1.0346,1.8624;1.4094,1.4358,2.7114;-2.3014,.545,1.3751;-2.1382,1.2889,.7396;1.4453,1.7362,1.1917;-2.9303,-.057,.9118;.9717,2.7259,-.112;1.3211,2.2147,-.8915;-1.7402,2.4715,-.4091;-1.7982,1.9708,-1.2295;-3.8659,-1.2143,-.0065;-3.6047,-2.0602,.373;-3.4116,-1.1925,-.8551;3.777,-.2043,-.7967;3.1591,-.752,-.2988;4.1521,-.8082,-1.4461;1.8201,1.206,-2.1048;2.5678,.7266,-1.6848;1.1031,.5618,-2.0995; 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 1991 GEPOL Volume 1275.4886 GEPOL Surface-area 952.5801 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31039574 938.87302638 -1873.18342212 -3165.80968697 1292.62626485 -0.07848992 -1862.83336221 928.52296647 2.00623294 55.999967025392 55.999967025392 111.999934050785 -59.251860808936 -5.081416289590 -64.333277098526 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.7568 -681.6933 -681.5852 -530.9772 -530.6077 -530.5182 -530.4772 -530.4724 -530.3577 -530.2188 -530.1945 -192.2544 -35.7042 -34.4239 -34.3413 -31.3375 -30.7075 -30.6462 -30.4845 -30.3893 -30.1350 -29.8884 -29.7983 -17.6396 -17.1767 -16.4553 -16.2242 -16.1892 -16.1548 -16.0941 -16.0375 -15.9467 -15.8282 -15.2925 -15.0414 -13.5689 -13.2852 -13.0822 -13.0063 -12.7669 -12.6803 -12.4998 -12.4083 -12.2913 -12.1680 -11.9434 -11.7615 -11.5540 -11.2710 -10.4166 -10.3982 -10.3391 -10.2497 -10.1711 -10.0959 -10.0513 2.7566 3.4695 4.1281 4.4531 5.1033 5.4058 5.9294 6.2388 6.4964 7.0509 7.6192 7.8889 8.0948 8.5517 8.7945 9.1292 9.4983 9.8868 10.2478 10.5607 11.5887 13.0767 14.0282 14.8580 21.7990 22.1739 22.5238 22.8935 23.1895 23.4040 23.5781 24.5185 24.7423 24.8900 25.3771 25.6354 25.9865 26.4547 26.5296 26.8019 26.9267 27.2993 27.5070 27.8824 28.3625 28.5299 28.6626 29.7493 29.9851 30.3840 30.6790 30.8797 30.9510 31.3204 31.4161 31.8852 32.0528 32.2299 32.4816 32.6296 32.9911 33.3904 33.5332 33.7515 33.8918 34.0472 34.2635 34.9226 35.1122 35.7989 36.3200 36.4903 36.7487 36.9418 37.5039 37.7453 39.0494 40.5525 40.7903 41.6395 42.3446 44.9961 45.9104 46.1211 47.1979 47.5979 47.6636 47.8422 47.9086 48.0072 48.1090 48.1419 48.2334 48.3077 48.3336 48.4430 48.4627 48.5637 48.6196 48.6912 48.6975 48.8744 48.9472 49.0021 49.2898 49.3775 49.6558 49.9190 50.8991 51.7094 52.3452 52.3881 52.7792 53.4367 53.7805 53.8943 54.6968 55.8394 57.1625 60.6843 64.9476 65.7155 66.6321 67.4403 67.9691 68.4095 69.0594 69.5158 69.8236 70.3119 71.7205 72.5558 73.0138 74.0769 74.3473 74.6926 75.6423 75.9171 77.0786 80.8186 82.9177 87.9753 88.9406 88.9689 270.3796 687.4028 688.1365 690.5873 691.9710 694.2560 696.2248 696.6911 699.2109 890.4001 891.3332 899.1929 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.705222 -0.404650 -0.389144 -0.401914 -0.821585 0.524315 0.519479 0.474486 0.468388 -0.903582 0.473953 -0.939689 0.471042 0.478076 0.471603 -0.897686 0.478331 -0.908272 0.460451 -0.865703 0.473091 0.474011 -0.881457 0.465179 0.469622 -0.914824 0.461783 0.459474 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2948 9.4046 9.3891 9.4019 8.8216 0.4757 0.4805 0.5255 0.5316 8.9036 0.5260 8.9397 0.5290 0.5219 0.5284 8.8977 0.5217 8.9083 0.5395 8.8657 0.5269 0.5260 8.8815 0.5348 0.5304 8.9148 0.5382 0.5405 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7052 -0.4046 -0.3891 -0.4019 -0.8216 0.5243 0.5195 0.4745 0.4684 -0.9036 0.4740 -0.9397 0.4710 0.4781 0.4716 -0.8977 0.4783 -0.9083 0.4605 -0.8657 0.4731 0.4740 -0.8815 0.4652 0.4696 -0.9148 0.4618 0.4595 3.6616 1.0011 1.0103 1.0023 1.8067 0.7404 0.7534 0.7602 0.8037 1.6679 0.7608 1.6339 0.8067 0.7950 0.8027 1.7016 0.7945 1.6430 0.7734 1.6931 0.7628 0.7612 1.6696 0.7892 0.7642 1.6378 0.8121 0.7897 3.6616 1.0011 1.0103 1.0023 1.8067 0.7404 0.7534 0.7602 0.8037 1.6679 0.7608 1.6339 0.8067 0.7950 0.8027 1.7016 0.7945 1.6430 0.7734 1.6931 0.7628 0.7612 1.6696 0.7892 0.7642 1.6378 0.8121 0.7897 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.9164 0.9744 0.9115 0.7807 0.4522 0.5145 0.2836 0.2324 0.7580 0.1371 0.6661 0.7600 0.6373 0.6315 0.6506 0.1731 0.1544 0.1511 0.6092 0.1828 0.7709 0.7585 0.7581 0.7314 0.7661 0.1492 0.6641 0.7467 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 15 8 17 9 10 9 13 11 12 11 14 12 17 13 15 14 19 15 16 16 25 17 18 19 20 19 21 22 23 22 24 22 26 25 26 25 27 -0.011439931 -934.229286703437 0.41130 0.20124 0.61254 17.16081 -15.68047 1.48034 0.21478 -0.80429 -0.58951 1.70709 4.33907 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.0345,-1.499,.1085;-.3212,-.7774,-1.0371;-.7563,-2.6347,.2;1.3844,-1.8487,.0498;-.1722,-.678,1.3394;-1.1074,-.1508,1.3766;.5755,-.0053,1.5536;1.3682,3.5999,-.1578;-.7835,2.6291,-.297;1.6301,1.0316,1.8579;1.4135,1.4295,2.7082;-2.2986,.5469,1.3719;-2.1371,1.292,.737;1.452,1.7346,1.1881;-2.9325,-.0538,.9148;.9671,2.7259,-.108;1.3141,2.2185,-.8894;-1.7444,2.4691,-.4123;-1.8022,1.9666,-1.2314;-3.8766,-1.2174,.0128;-3.6149,-2.0605,.3981;-3.423,-1.2022,-.837;3.7841,-.2027,-.7822;3.1649,-.7489,-.2847;4.1584,-.8073,-1.4313;1.831,1.2034,-2.1027;2.5762,.726,-1.6765;1.1139,.5598,-2.1024; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 939.0051439494 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 1.990e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.019 sec Total time needed 0.034 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" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.0345,-1.499,.1085;-.3212,-.7774,-1.0371;-.7563,-2.6347,.2;1.3844,-1.8487,.0498;-.1722,-.678,1.3394;-1.1074,-.1508,1.3766;.5755,-.0053,1.5536;1.3682,3.5999,-.1578;-.7835,2.6291,-.297;1.6301,1.0316,1.8579;1.4135,1.4295,2.7082;-2.2986,.5469,1.3719;-2.1371,1.292,.737;1.452,1.7346,1.1881;-2.9325,-.0538,.9148;.9671,2.7259,-.108;1.3141,2.2185,-.8894;-1.7444,2.4691,-.4123;-1.8022,1.9666,-1.2314;-3.8766,-1.2174,.0128;-3.6149,-2.0605,.3981;-3.423,-1.2022,-.837;3.7841,-.2027,-.7822;3.1649,-.7489,-.2847;4.1584,-.8073,-1.4313;1.831,1.2034,-2.1027;2.5762,.726,-1.6765;1.1139,.5598,-2.1024; 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 1992 GEPOL Volume 1275.2803 GEPOL Surface-area 952.5507 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31042012 939.00514395 -1873.31556407 -3166.07753362 1292.76196955 -0.07850997 -1862.84920860 928.53878848 2.00621582 55.999965193073 55.999965193073 111.999930386147 -59.253693947502 -5.081563545540 -64.335257493042 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.7646 -681.6907 -681.5681 -530.9747 -530.6078 -530.5198 -530.4933 -530.4781 -530.3468 -530.2073 -530.2030 -192.2422 -35.7093 -34.4353 -34.3298 -31.3414 -30.7113 -30.6454 -30.4896 -30.3928 -30.1352 -29.8888 -29.8046 -17.6451 -17.1844 -16.4705 -16.2318 -16.1926 -16.1542 -16.1059 -16.0434 -15.9519 -15.8316 -15.2919 -15.0455 -13.5653 -13.2823 -13.0787 -13.0054 -12.7627 -12.6806 -12.5006 -12.4072 -12.2861 -12.1661 -11.9430 -11.7645 -11.5490 -11.2679 -10.4179 -10.3995 -10.3448 -10.2494 -10.1740 -10.0920 -10.0540 2.7585 3.4678 4.1255 4.4593 5.1020 5.4084 5.9330 6.2383 6.5014 7.0504 7.6244 7.8851 8.1044 8.5610 8.7911 9.1374 9.4867 9.8858 10.2494 10.5780 11.6129 13.0836 14.0529 14.8843 21.7972 22.1708 22.5263 22.8848 23.1892 23.4171 23.5820 24.5068 24.7500 24.8984 25.3764 25.6428 25.9830 26.4588 26.5267 26.7958 26.9212 27.2883 27.5039 27.8885 28.3609 28.5286 28.6505 29.7523 29.9907 30.3726 30.6730 30.8699 30.9678 31.3226 31.4100 31.8915 32.0566 32.2330 32.4701 32.6378 32.9868 33.3701 33.5408 33.7471 33.8987 34.0406 34.2608 34.9175 35.1120 35.8083 36.3410 36.4928 36.7478 36.9364 37.5255 37.7498 39.0532 40.5575 40.7962 41.6581 42.3307 45.0170 45.9408 46.1566 47.2044 47.6001 47.6648 47.8429 47.9061 48.0096 48.0997 48.1470 48.2314 48.3009 48.3367 48.4394 48.4636 48.5635 48.6224 48.6908 48.6985 48.8774 48.9495 49.0377 49.2971 49.3742 49.6425 49.9386 50.9125 51.7268 52.3442 52.4004 52.7674 53.4405 53.7738 53.9186 54.6786 55.8719 57.1848 60.7345 64.9407 65.6846 66.6867 67.4427 67.9757 68.4312 69.0712 69.5125 69.8053 70.3112 71.7757 72.5332 73.0135 74.0760 74.3457 74.7181 75.5514 75.9371 77.1174 80.8676 82.9547 88.0002 88.9474 89.0250 270.4293 687.3973 688.1347 690.5552 691.9717 694.2565 696.1780 696.7060 699.2214 890.4367 891.3523 899.2169 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.703417 -0.404117 -0.390251 -0.400398 -0.821086 0.524389 0.519533 0.474917 0.468616 -0.903830 0.474090 -0.940190 0.471270 0.478250 0.471447 -0.897105 0.478169 -0.908070 0.460651 -0.865780 0.472986 0.474096 -0.881285 0.465216 0.469636 -0.915387 0.461444 0.459371 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2966 9.4041 9.3903 9.4004 8.8211 0.4756 0.4805 0.5251 0.5314 8.9038 0.5259 8.9402 0.5287 0.5217 0.5286 8.8971 0.5218 8.9081 0.5393 8.8658 0.5270 0.5259 8.8813 0.5348 0.5304 8.9154 0.5386 0.5406 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7034 -0.4041 -0.3903 -0.4004 -0.8211 0.5244 0.5195 0.4749 0.4686 -0.9038 0.4741 -0.9402 0.4713 0.4783 0.4714 -0.8971 0.4782 -0.9081 0.4607 -0.8658 0.4730 0.4741 -0.8813 0.4652 0.4696 -0.9154 0.4614 0.4594 3.6641 1.0017 1.0085 1.0042 1.8070 0.7404 0.7534 0.7598 0.8033 1.6676 0.7607 1.6330 0.8065 0.7948 0.8029 1.7026 0.7949 1.6435 0.7733 1.6929 0.7628 0.7611 1.6698 0.7890 0.7642 1.6367 0.8125 0.7899 3.6641 1.0017 1.0085 1.0042 1.8070 0.7404 0.7534 0.7598 0.8033 1.6676 0.7607 1.6330 0.8065 0.7948 0.8029 1.7026 0.7949 1.6435 0.7733 1.6929 0.7628 0.7611 1.6698 0.7890 0.7642 1.6367 0.8125 0.7899 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9170 0.9728 0.9142 0.7815 0.4520 0.5144 0.2836 0.2325 0.7577 0.1367 0.6661 0.7599 0.6371 0.6306 0.6507 0.1737 0.1544 0.1512 0.6111 0.1812 0.7707 0.7587 0.7581 0.7319 0.7661 0.1490 0.6647 0.7465 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 15 8 17 9 10 9 13 11 12 11 14 12 17 13 15 14 19 15 16 16 25 17 18 19 20 19 21 22 23 22 24 22 26 25 26 25 27 -0.011444404 -934.229294913479 0.42635 0.18840 0.61475 17.12893 -15.64106 1.48786 0.36143 -0.91711 -0.55567 1.70306 4.32883 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.0345,-1.499,.1085;-.3212,-.7774,-1.0371;-.7563,-2.6347,.2;1.3844,-1.8487,.0498;-.1722,-.678,1.3394;-1.1074,-.1508,1.3766;.5755,-.0053,1.5536;1.3682,3.5999,-.1578;-.7835,2.6291,-.297;1.6301,1.0316,1.8579;1.4135,1.4295,2.7082;-2.2986,.5469,1.3719;-2.1371,1.292,.737;1.452,1.7346,1.1881;-2.9325,-.0538,.9148;.9671,2.7259,-.108;1.3141,2.2185,-.8894;-1.7444,2.4691,-.4123;-1.8022,1.9666,-1.2314;-3.8766,-1.2174,.0128;-3.6149,-2.0605,.3981;-3.423,-1.2022,-.837;3.7841,-.2027,-.7822;3.1649,-.7489,-.2847;4.1584,-.8073,-1.4313;1.831,1.2034,-2.1027;2.5762,.726,-1.6765;1.1139,.5598,-2.1024; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 939.0051439494 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 1.990e-02 Time for diagonalization 0.014 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 0.026 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" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.0345,-1.499,.1085;-.3212,-.7774,-1.0371;-.7563,-2.6347,.2;1.3844,-1.8487,.0498;-.1722,-.678,1.3394;-1.1074,-.1508,1.3766;.5755,-.0053,1.5536;1.3682,3.5999,-.1578;-.7835,2.6291,-.297;1.6301,1.0316,1.8579;1.4135,1.4295,2.7082;-2.2986,.5469,1.3719;-2.1371,1.292,.737;1.452,1.7346,1.1881;-2.9325,-.0538,.9148;.9671,2.7259,-.108;1.3141,2.2185,-.8894;-1.7444,2.4691,-.4123;-1.8022,1.9666,-1.2314;-3.8766,-1.2174,.0128;-3.6149,-2.0605,.3981;-3.423,-1.2022,-.837;3.7841,-.2027,-.7822;3.1649,-.7489,-.2847;4.1584,-.8073,-1.4313;1.831,1.2034,-2.1027;2.5762,.726,-1.6765;1.1139,.5598,-2.1024; 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 1992 GEPOL Volume 1275.2803 GEPOL Surface-area 952.5507 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31038072 939.00514395 -1873.31552466 -3166.07478948 1292.75926481 -0.07851154 -1862.84636647 928.53598575 2.00621882 55.999965191011 55.999965191011 111.999930382022 -59.253619938408 -5.081560860434 -64.335180798842 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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-10.0911 -10.0534 2.7589 3.4677 4.1258 4.4600 5.1025 5.4089 5.9332 6.2384 6.5016 7.0508 7.6251 7.8859 8.1051 8.5616 8.7919 9.1384 9.4878 9.8865 10.2505 10.5789 11.6146 13.0851 14.0540 14.8858 21.7976 22.1711 22.5268 22.8853 23.1899 23.4175 23.5825 24.5070 24.7503 24.8989 25.3770 25.6432 25.9836 26.4588 26.5272 26.7962 26.9217 27.2890 27.5043 27.8888 28.3615 28.5292 28.6509 29.7528 29.9916 30.3731 30.6738 30.8703 30.9685 31.3234 31.4105 31.8926 32.0570 32.2341 32.4711 32.6384 32.9874 33.3706 33.5420 33.7481 33.8996 34.0410 34.2614 34.9182 35.1125 35.8088 36.3416 36.4933 36.7483 36.9370 37.5259 37.7502 39.0539 40.5583 40.7971 41.6590 42.3314 45.0181 45.9418 46.1574 47.2045 47.6009 47.6661 47.8428 47.9073 48.0103 48.1004 48.1476 48.2323 48.3019 48.3360 48.4404 48.4646 48.5641 48.6230 48.6914 48.6995 48.8779 48.9500 49.0384 49.2979 49.3753 49.6430 49.9393 50.9133 51.7278 52.3449 52.4013 52.7681 53.4415 53.7745 53.9194 54.6793 55.8727 57.1855 60.7362 64.9400 65.6849 66.6884 67.4437 67.9765 68.4322 69.0727 69.5139 69.8067 70.3125 71.7761 72.5324 73.0138 74.0772 74.3466 74.7190 75.5530 75.9376 77.1186 80.8689 82.9563 88.0015 88.9487 89.0264 270.4318 687.3996 688.1334 690.5583 691.9738 694.2587 696.1822 696.7078 699.2243 890.4392 891.3521 899.2182 -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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.703423 -0.404109 -0.390342 -0.400355 -0.821024 0.524365 0.519497 0.474900 0.468599 -0.903760 0.474077 -0.940225 0.471281 0.478208 0.471461 -0.896966 0.478106 -0.908035 0.460655 -0.865816 0.473012 0.474094 -0.881260 0.465201 0.469630 -0.915400 0.461414 0.459370 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2966 9.4041 9.3903 9.4004 8.8210 0.4756 0.4805 0.5251 0.5314 8.9038 0.5259 8.9402 0.5287 0.5218 0.5285 8.8970 0.5219 8.9080 0.5393 8.8658 0.5270 0.5259 8.8813 0.5348 0.5304 8.9154 0.5386 0.5406 5.0000 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