Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.863,-1.7911,-.1081;2.1393,-2.3021,-.2898;-.1011,-2.7723,-.3216;.7293,-1.2847,1.1877;.656,-.7085,-1.1267;-.1933,-.1,-1.0216;1.4677,-.0892,-1.2888;-2.4567,1.7109,1.9303;2.2212,3.6398,.1419;-2.3716,-2.2162,-1.0519;2.5786,.8728,-1.5227;2.3176,1.6654,-.9912;-1.3469,.7665,-.9333;-1.1065,1.65,-1.3174;3.3626,.5184,-1.0874;-1.5065,.9379,.026;1.6261,2.9178,-.0856;1.3588,2.4963,.7722;-1.7508,1.0912,1.7197;-2.1178,.1852,1.8838;-3.0602,-1.5692,-.8611;-2.6375,-.7199,-1.0683;-.5308,3.1767,-1.7668;.2424,3.2036,-1.1657;-.1486,3.0686,-2.6437;-2.7124,-1.3991,1.8828;-2.8883,-1.5103,.9235;-1.9266,-1.9316,2.0433;.9042,1.6813,2.1657;-.0542,1.5048,2.0739;1.3075,.8135,2.0576; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1088.6332816324 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 1.959e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.027 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.863,-1.7911,-.1081;2.1393,-2.3021,-.2898;-.1011,-2.7723,-.3216;.7293,-1.2847,1.1877;.656,-.7085,-1.1267;-.1933,-.1,-1.0216;1.4677,-.0892,-1.2888;-2.4567,1.7109,1.9303;2.2212,3.6398,.1419;-2.3716,-2.2162,-1.0519;2.5786,.8728,-1.5227;2.3176,1.6654,-.9912;-1.3469,.7665,-.9333;-1.1065,1.65,-1.3174;3.3626,.5184,-1.0874;-1.5065,.9379,.026;1.6261,2.9178,-.0856;1.3588,2.4963,.7722;-1.7508,1.0912,1.7197;-2.1178,.1852,1.8838;-3.0602,-1.5692,-.8611;-2.6375,-.7199,-1.0683;-.5308,3.1767,-1.7668;.2424,3.2036,-1.1657;-.1486,3.0686,-2.6437;-2.7124,-1.3991,1.8828;-2.8883,-1.5103,.9235;-1.9266,-1.9316,2.0433;.9042,1.6813,2.1657;-.0542,1.5048,2.0739;1.3075,.8135,2.0576; 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 2194 GEPOL Volume 1383.2860 GEPOL Surface-area 1017.9646 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.6s -1010.60803328 1088.63328163 -2099.24131491 -3569.15890310 1469.91758820 -0.08064053 -2014.91294074 1004.30490747 2.00627611 60.999778799493 60.999778799493 121.999557598985 -64.261646664635 -5.532393557794 -69.794040222429 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6317 -681.6090 -681.5834 -531.0671 -530.5582 -530.4933 -530.4722 -530.4110 -530.3263 -530.2404 -530.2350 -530.2285 -192.2158 -35.6549 -34.3509 -34.3064 -31.3829 -30.7076 -30.6617 -30.4125 -30.3261 -30.1927 -30.0168 -29.8692 -29.7562 -17.6657 -17.2507 -16.4769 -16.4285 -16.2097 -16.1543 -16.0472 -16.0392 -15.9722 -15.9072 -15.7744 -15.2638 -15.0015 -13.6058 -13.3875 -13.2825 -12.9395 -12.8967 -12.6330 -12.5305 -12.4544 -12.2022 -12.1254 -12.0401 -11.8595 -11.5433 -11.4836 -11.2801 -10.4283 -10.4076 -10.3460 -10.2892 -10.1834 -10.1093 -10.0987 -10.0294 2.6851 3.5345 4.2427 4.4845 4.9096 5.1100 5.2838 6.2177 6.6671 7.1714 7.5586 7.7646 8.0995 8.4031 8.4292 8.7234 9.0806 9.2610 9.6144 9.9873 10.1445 10.7702 11.5576 13.0354 13.9939 14.9517 21.7604 22.0235 22.7637 23.0373 23.3077 23.4773 23.6838 23.8875 24.4456 24.6670 25.1326 25.2816 25.3645 25.6770 26.1206 26.6819 26.7622 27.0997 27.3166 27.5424 27.7183 28.1572 28.1814 28.6449 29.1175 29.4722 29.8359 30.3982 30.5550 30.8022 31.0537 31.3622 31.6076 31.9129 32.0973 32.3005 32.3842 32.6046 32.6748 32.9255 33.0680 33.1466 33.7178 33.8607 34.1011 34.6379 34.7649 35.0476 35.2300 35.5641 36.2563 36.5122 36.9153 37.3715 37.5273 37.9248 38.6755 39.3063 39.6414 40.2816 41.3946 41.9408 45.1520 46.0468 46.0782 46.7445 47.5166 47.6142 47.8715 47.9575 48.0049 48.1216 48.1452 48.1800 48.2568 48.3269 48.3786 48.5103 48.5257 48.5757 48.5881 48.6973 48.7831 48.9070 48.9370 49.0201 49.0689 49.1537 49.2252 49.4324 50.2829 50.4085 51.5794 52.2428 52.4461 52.8194 53.1836 53.3292 53.3932 54.0650 54.3555 54.8816 55.7150 56.9096 60.5489 66.0737 66.9065 67.0918 67.9610 68.2725 68.4729 68.7544 69.1968 69.6335 69.9291 70.1113 72.2534 72.7574 73.8334 74.0584 74.3573 74.5429 75.0821 75.8120 76.2621 77.1618 80.5582 82.4066 88.1630 88.8923 89.0131 270.2932 687.1457 688.8031 691.2369 692.4058 693.7433 695.1036 696.0333 696.9889 699.0741 890.5300 891.2357 899.2858 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.705957 -0.394823 -0.397699 -0.403943 -0.823795 0.528689 0.524646 0.474426 0.475106 0.460718 -0.904388 0.480003 -0.943483 0.476060 0.474979 0.477273 -0.897264 0.478159 -0.895985 0.476719 -0.895737 0.464048 -0.905373 0.468456 0.463545 -0.907296 0.458822 0.463594 -0.912105 0.469996 0.460695 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 4.2940 9.3948 9.3977 9.4039 8.8238 0.4713 0.4754 0.5256 0.5249 0.5393 8.9044 0.5200 8.9435 0.5239 0.5250 0.5227 8.8973 0.5218 8.8960 0.5233 8.8957 0.5360 8.9054 0.5315 0.5365 8.9073 0.5412 0.5364 8.9121 0.5300 0.5393 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7060 -0.3948 -0.3977 -0.4039 -0.8238 0.5287 0.5246 0.4744 0.4751 0.4607 -0.9044 0.4800 -0.9435 0.4761 0.4750 0.4773 -0.8973 0.4782 -0.8960 0.4767 -0.8957 0.4640 -0.9054 0.4685 0.4635 -0.9073 0.4588 0.4636 -0.9121 0.4700 0.4607 3.6634 1.0031 1.0017 1.0004 1.8062 0.7392 0.7466 0.7599 0.7595 0.7824 1.6678 0.7936 1.6548 0.8037 0.7607 0.7953 1.7009 0.7967 1.7002 0.7977 1.6543 0.7973 1.6493 0.8018 0.7695 1.6433 0.8156 0.7734 1.6425 0.8004 0.7840 3.6634 1.0031 1.0017 1.0004 1.8062 0.7392 0.7466 0.7599 0.7595 0.7824 1.6678 0.7936 1.6548 0.8037 0.7607 0.7953 1.7009 0.7967 1.7002 0.7977 1.6543 0.7973 1.6493 0.8018 0.7695 1.6433 0.8156 0.7734 1.6425 0.8004 0.7840 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9680 0.9434 0.9255 0.7621 0.4815 0.5055 0.2499 0.2339 0.7577 0.7574 0.7584 0.6328 0.7580 0.1565 0.6221 0.6325 0.1781 0.1559 0.6173 0.1284 0.1761 0.6216 0.1242 0.1734 0.7120 0.1488 0.6712 0.7707 0.6666 0.7651 0.6744 0.7546 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 22 15 18 16 17 16 23 17 28 18 19 18 29 19 25 20 21 20 26 22 23 22 24 25 26 25 27 28 29 28 30 -0.013600637 -1010.514532721639 -7.99878 9.18113 1.18236 22.19323 -18.48968 3.70355 -0.34809 0.29744 -0.05065 3.88803 9.88260 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.8629,-1.7916,-.1075;2.1394,-2.3035,-.2887;-.1017,-2.7726,-.3202;.7291,-1.2837,1.1876;.6568,-.7093,-1.1263;-.1933,-.1017,-1.0235;1.4683,-.0897,-1.2873;-2.4557,1.7102,1.9311;2.22,3.6406,.1393;-2.3757,-2.2163,-1.0541;2.5796,.8719,-1.5218;2.317,1.6678,-.9961;-1.3459,.7668,-.9326;-1.1065,1.6505,-1.3165;3.3614,.5199,-1.0818;-1.505,.9375,.027;1.6254,2.9177,-.0862;1.3615,2.4961,.7726;-1.7502,1.0902,1.72;-2.1182,.1846,1.8833;-3.0611,-1.5676,-.8626;-2.6344,-.7203,-1.0654;-.5319,3.1775,-1.7668;.2408,3.2036,-1.1654;-.1496,3.0686,-2.6436;-2.7124,-1.3993,1.8821;-2.8886,-1.5077,.9226;-1.9282,-1.9344,2.0412;.9044,1.6821,2.1649;-.0534,1.5031,2.0741;1.3099,.8153,2.0571; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1088.6397668954 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 1.961e-02 Time for diagonalization 0.015 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.026 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.8629,-1.7916,-.1075;2.1394,-2.3035,-.2887;-.1017,-2.7726,-.3202;.7291,-1.2837,1.1876;.6568,-.7093,-1.1263;-.1933,-.1017,-1.0235;1.4683,-.0897,-1.2873;-2.4557,1.7102,1.9311;2.22,3.6406,.1393;-2.3757,-2.2163,-1.0541;2.5796,.8719,-1.5218;2.317,1.6678,-.9961;-1.3459,.7668,-.9326;-1.1065,1.6505,-1.3165;3.3614,.5199,-1.0818;-1.505,.9375,.027;1.6254,2.9177,-.0862;1.3615,2.4961,.7726;-1.7502,1.0902,1.72;-2.1182,.1846,1.8833;-3.0611,-1.5676,-.8626;-2.6344,-.7203,-1.0654;-.5319,3.1775,-1.7668;.2408,3.2036,-1.1654;-.1496,3.0686,-2.6436;-2.7124,-1.3993,1.8821;-2.8886,-1.5077,.9226;-1.9282,-1.9344,2.0412;.9044,1.6821,2.1649;-.0534,1.5031,2.0741;1.3099,.8153,2.0571; 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 2196 GEPOL Volume 1383.3053 GEPOL Surface-area 1018.0804 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60802564 1088.63976690 -2099.24779254 -3569.16870142 1469.92090888 -0.08068957 -2014.91917256 1004.31114692 2.00626985 60.999780683413 60.999780683413 121.999561366826 -64.262422788386 -5.532438792594 -69.794861580979 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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-16.0511 -16.0386 -15.9764 -15.9075 -15.7790 -15.2635 -15.0000 -13.6067 -13.3884 -13.2833 -12.9397 -12.8958 -12.6346 -12.5305 -12.4550 -12.2037 -12.1258 -12.0412 -11.8596 -11.5439 -11.4835 -11.2790 -10.4297 -10.4072 -10.3442 -10.2886 -10.1848 -10.1110 -10.1002 -10.0328 2.6860 3.5347 4.2446 4.4853 4.9116 5.1125 5.2855 6.2199 6.6659 7.1764 7.5615 7.7641 8.1031 8.4054 8.4297 8.7246 9.0833 9.2632 9.6177 9.9901 10.1440 10.7697 11.5584 13.0319 13.9892 14.9486 21.7612 22.0187 22.7681 23.0375 23.3128 23.4762 23.6781 23.8842 24.4474 24.6661 25.1342 25.2793 25.3662 25.6824 26.1177 26.6856 26.7650 27.0996 27.3212 27.5460 27.7127 28.1573 28.1792 28.6418 29.1111 29.4741 29.8401 30.4038 30.5610 30.8043 31.0503 31.3720 31.6092 31.9158 32.0968 32.3049 32.3887 32.6066 32.6784 32.9249 33.0725 33.1489 33.7214 33.8527 34.1091 34.6391 34.7677 35.0502 35.2304 35.5596 36.2575 36.5109 36.9160 37.3705 37.5370 37.9310 38.6632 39.2950 39.6316 40.2772 41.3912 41.9498 45.1604 46.0392 46.0776 46.7417 47.5115 47.6098 47.8716 47.9553 48.0010 48.1182 48.1421 48.1812 48.2550 48.3253 48.3772 48.5101 48.5243 48.5754 48.5845 48.6962 48.7809 48.9019 48.9363 49.0124 49.0669 49.1488 49.2215 49.4320 50.2782 50.3999 51.5811 52.2408 52.4502 52.8251 53.1895 53.3280 53.3970 54.0779 54.3572 54.8846 55.7182 56.9129 60.5481 66.1139 66.9154 67.0924 67.9702 68.2732 68.4741 68.7494 69.2059 69.6384 69.9197 70.1080 72.2662 72.8107 73.8293 74.0559 74.3638 74.5535 75.0757 75.8418 76.2838 77.1636 80.5663 82.4062 88.1615 88.8834 89.0083 270.2904 687.1495 688.8073 691.2535 692.4049 693.7469 695.1061 696.0334 696.9906 699.0650 890.5300 891.2311 899.2853 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.706131 -0.395119 -0.397787 -0.403896 -0.823713 0.528757 0.524710 0.474422 0.475049 0.460698 -0.904358 0.480021 -0.943632 0.476063 0.474973 0.477315 -0.897343 0.478161 -0.896018 0.476762 -0.895870 0.464091 -0.905386 0.468467 0.463553 -0.907230 0.458825 0.463638 -0.912076 0.470029 0.460763 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 4.2939 9.3951 9.3978 9.4039 8.8237 0.4712 0.4753 0.5256 0.5250 0.5393 8.9044 0.5200 8.9436 0.5239 0.5250 0.5227 8.8973 0.5218 8.8960 0.5232 8.8959 0.5359 8.9054 0.5315 0.5364 8.9072 0.5412 0.5364 8.9121 0.5300 0.5392 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7061 -0.3951 -0.3978 -0.4039 -0.8237 0.5288 0.5247 0.4744 0.4750 0.4607 -0.9044 0.4800 -0.9436 0.4761 0.4750 0.4773 -0.8973 0.4782 -0.8960 0.4768 -0.8959 0.4641 -0.9054 0.4685 0.4636 -0.9072 0.4588 0.4636 -0.9121 0.4700 0.4608 3.6632 1.0028 1.0016 1.0004 1.8064 0.7391 0.7465 0.7599 0.7596 0.7824 1.6679 0.7937 1.6546 0.8037 0.7607 0.7953 1.7008 0.7967 1.7002 0.7977 1.6541 0.7973 1.6493 0.8018 0.7695 1.6434 0.8156 0.7733 1.6425 0.8004 0.7838 3.6632 1.0028 1.0016 1.0004 1.8064 0.7391 0.7465 0.7599 0.7596 0.7824 1.6679 0.7937 1.6546 0.8037 0.7607 0.7953 1.7008 0.7967 1.7002 0.7977 1.6541 0.7973 1.6493 0.8018 0.7695 1.6434 0.8156 0.7733 1.6425 0.8004 0.7838 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.9676 0.9435 0.9257 0.7621 0.4818 0.5054 0.2496 0.2339 0.7578 0.7575 0.7587 0.6330 0.7580 0.1564 0.6221 0.6324 0.1781 0.1559 0.6173 0.1284 0.1762 0.6215 0.1241 0.1734 0.7118 0.1486 0.6711 0.7707 0.6667 0.7651 0.6744 0.7546 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 22 15 18 16 17 16 23 17 28 18 19 18 29 19 25 20 21 20 26 22 23 22 24 25 26 25 27 28 29 28 30 -0.013600996 -1010.514546217491 -7.99780 9.18013 1.18233 22.19593 -18.49341 3.70252 -0.35421 0.30487 -0.04934 3.88703 9.88004 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.8629,-1.7916,-.1075;2.1394,-2.3035,-.2887;-.1017,-2.7726,-.3202;.7291,-1.2837,1.1876;.6568,-.7093,-1.1263;-.1933,-.1017,-1.0235;1.4683,-.0897,-1.2873;-2.4557,1.7102,1.9311;2.22,3.6406,.1393;-2.3757,-2.2163,-1.0541;2.5796,.8719,-1.5218;2.317,1.6678,-.9961;-1.3459,.7668,-.9326;-1.1065,1.6505,-1.3165;3.3614,.5199,-1.0818;-1.505,.9375,.027;1.6254,2.9177,-.0862;1.3615,2.4961,.7726;-1.7502,1.0902,1.72;-2.1182,.1846,1.8833;-3.0611,-1.5676,-.8626;-2.6344,-.7203,-1.0654;-.5319,3.1775,-1.7668;.2408,3.2036,-1.1654;-.1496,3.0686,-2.6436;-2.7124,-1.3993,1.8821;-2.8886,-1.5077,.9226;-1.9282,-1.9344,2.0412;.9044,1.6821,2.1649;-.0534,1.5031,2.0741;1.3099,.8153,2.0571; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1088.6397668954 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 1.961e-02 Time for diagonalization 0.015 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.026 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.8629,-1.7916,-.1075;2.1394,-2.3035,-.2887;-.1017,-2.7726,-.3202;.7291,-1.2837,1.1876;.6568,-.7093,-1.1263;-.1933,-.1017,-1.0235;1.4683,-.0897,-1.2873;-2.4557,1.7102,1.9311;2.22,3.6406,.1393;-2.3757,-2.2163,-1.0541;2.5796,.8719,-1.5218;2.317,1.6678,-.9961;-1.3459,.7668,-.9326;-1.1065,1.6505,-1.3165;3.3614,.5199,-1.0818;-1.505,.9375,.027;1.6254,2.9177,-.0862;1.3615,2.4961,.7726;-1.7502,1.0902,1.72;-2.1182,.1846,1.8833;-3.0611,-1.5676,-.8626;-2.6344,-.7203,-1.0654;-.5319,3.1775,-1.7668;.2408,3.2036,-1.1654;-.1496,3.0686,-2.6436;-2.7124,-1.3993,1.8821;-2.8886,-1.5077,.9226;-1.9282,-1.9344,2.0412;.9044,1.6821,2.1649;-.0534,1.5031,2.0741;1.3099,.8153,2.0571; 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 2196 GEPOL Volume 1383.3053 GEPOL Surface-area 1018.0804 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60800327 1088.63976690 -2099.24777017 -3569.16741669 1469.91964652 -0.08068966 -2014.91767561 1004.30967234 2.00627130 60.999780680502 60.999780680502 121.999561361003 -64.262380918551 -5.532437371563 -69.794818290114 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6317 -681.6090 -681.5831 -531.0675 -530.5555 -530.4915 -530.4722 -530.4094 -530.3193 -530.2405 -530.2350 -530.2300 -192.2167 -35.6531 -34.3491 -34.3062 -31.3837 -30.7095 -30.6626 -30.4142 -30.3315 -30.1960 -30.0194 -29.8698 -29.7576 -17.6663 -17.2528 -16.4779 -16.4289 -16.2117 -16.1560 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47.6105 47.8722 47.9558 48.0017 48.1188 48.1425 48.1815 48.2552 48.3254 48.3773 48.5108 48.5251 48.5759 48.5852 48.6965 48.7812 48.9021 48.9368 49.0128 49.0671 49.1498 49.2221 49.4325 50.2788 50.4002 51.5811 52.2409 52.4505 52.8254 53.1899 53.3281 53.3973 54.0786 54.3576 54.8847 55.7185 56.9129 60.5480 66.1155 66.9154 67.0923 67.9705 68.2734 68.4746 68.7499 69.2059 69.6385 69.9198 70.1079 72.2664 72.8126 73.8296 74.0565 74.3644 74.5537 75.0759 75.8419 76.2840 77.1638 80.5664 82.4061 88.1613 88.8831 89.0080 270.2900 687.1514 688.8083 691.2557 692.4067 693.7490 695.1068 696.0340 696.9915 699.0658 890.5297 891.2303 899.2848 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.706128 -0.395128 -0.397795 -0.403889 -0.823693 0.528754 0.524696 0.474420 0.475047 0.460670 -0.904319 0.480021 -0.943636 0.476058 0.474957 0.477314 -0.897351 0.478156 -0.896021 0.476762 -0.895788 0.464057 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