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:-.5612,-1.7344,-1.14;.0823,-2.7549,-1.8214;-1.8551,-1.5469,-1.6077;-.5842,-2.0133,.2258;.2035,-.4611,-1.41;-.2092,.4135,-.9775;1.1804,-.4866,-1.1177;1.5338,-1.5283,2.1912;2.8624,2.527,-.4535;-.151,1.6278,2.8098;2.6018,-.4028,-.5395;2.984,.4993,-.749;-.7019,1.5759,-.3341;-1.688,1.5566,-.4374;3.2067,-1.0567,-.9064;-.5558,1.3705,.6236;3.4724,2.0141,-1.0308;3.1809,2.2142,-1.9269;1.867,-.6275,2.1248;2.1775,-.556,1.1989;-.336,.8765,2.2377;.4879,.3252,2.2306;-3.3602,1.218,-.4103;-3.4312,.5593,-1.1093;-3.3022,.6857,.4144;-2.8991,-.2662,1.8648;-2.0309,.1133,2.094;-2.6832,-1.1162,1.4683;1.6794,3.2843,.5862;.8575,3.0393,.1427;1.6866,2.7264,1.3713; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1079.1816143479 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 2.007e-02 Time for diagonalization 0.012 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.021 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:-.5612,-1.7344,-1.14;.0823,-2.7549,-1.8214;-1.8551,-1.5469,-1.6077;-.5842,-2.0133,.2258;.2035,-.4611,-1.41;-.2092,.4135,-.9775;1.1804,-.4866,-1.1177;1.5338,-1.5283,2.1912;2.8624,2.527,-.4535;-.151,1.6278,2.8098;2.6018,-.4028,-.5395;2.984,.4993,-.749;-.7019,1.5759,-.3341;-1.688,1.5566,-.4374;3.2067,-1.0567,-.9064;-.5558,1.3705,.6236;3.4724,2.0141,-1.0308;3.1809,2.2142,-1.9269;1.867,-.6275,2.1248;2.1775,-.556,1.1989;-.336,.8765,2.2377;.4879,.3252,2.2306;-3.3602,1.218,-.4103;-3.4312,.5593,-1.1093;-3.3022,.6857,.4144;-2.8991,-.2662,1.8648;-2.0309,.1133,2.094;-2.6832,-1.1162,1.4683;1.6794,3.2843,.5862;.8575,3.0393,.1427;1.6866,2.7264,1.3713; 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 2216 GEPOL Volume 1392.2794 GEPOL Surface-area 1043.9300 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60306580 1079.18161435 -2089.78468015 -3549.68577744 1459.90109729 -0.09131128 -2014.92347543 1004.32040963 2.00625563 61.000031393705 61.000031393705 122.000062787411 -64.261402797179 -5.530396527269 -69.791799324449 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 -681.6002 -681.5791 -681.5502 -531.1103 -530.7101 -530.4989 -530.4439 -530.4242 -530.2924 -530.2768 -530.2219 -530.1985 -192.1843 -35.6412 -34.3488 -34.2842 -31.4290 -30.7278 -30.6592 -30.5176 -30.3249 -30.1199 -30.0475 -29.9247 -29.7420 -17.6269 -17.2049 -16.5049 -16.3237 -16.2101 -16.0595 -16.0194 -16.0095 -15.9490 -15.9359 -15.8603 -15.2457 -14.9937 -13.7172 -13.5574 -12.9735 -12.9025 -12.8496 -12.6390 -12.5470 -12.4664 -12.3065 -12.1254 -12.0610 -11.8710 -11.6458 -11.4710 -11.2310 -10.6019 -10.3391 -10.3322 -10.2839 -10.1526 -10.1494 -10.1029 -9.9753 2.4828 3.6099 4.0387 4.2292 5.0065 5.2716 5.6574 5.9889 6.5255 7.0413 7.4847 7.7406 7.8739 8.0091 8.4107 8.5658 8.8252 9.3727 9.6212 9.8323 10.1946 10.5267 11.3399 12.9829 13.8431 15.0275 21.5080 21.8630 22.3717 22.7034 23.2819 23.7519 24.0103 24.1751 24.5114 24.8489 25.0105 25.1546 25.3417 25.6249 25.9754 26.3354 26.6442 27.0390 27.4022 27.6094 27.8926 28.0228 28.1374 28.6130 29.1968 29.5742 29.9314 30.2533 30.5363 30.8548 30.9842 31.2563 31.4383 31.6869 31.8473 32.2751 32.5722 32.7011 32.8214 33.0335 33.2669 33.3992 33.5591 33.9407 34.1723 34.7103 34.9586 34.9889 35.1972 35.2692 36.3673 36.5946 36.7372 37.1290 37.5163 37.6144 37.7685 38.4847 38.6975 39.7469 41.0935 42.1266 45.2846 46.1727 46.2010 46.8988 47.4049 47.6093 47.7227 47.8172 47.9086 48.0345 48.0945 48.1923 48.2875 48.3823 48.4047 48.4151 48.4554 48.5428 48.5884 48.6380 48.7073 48.7294 48.8941 48.9917 49.0571 49.1083 49.2125 49.2975 50.3507 51.1697 51.5471 51.9367 52.0928 52.3920 52.8213 53.3636 53.4916 53.9869 54.4071 55.0559 55.7106 56.7096 60.2600 65.3905 66.8340 67.1218 67.4559 68.0362 68.4923 68.8153 69.3489 69.5204 69.7916 69.9667 71.9548 72.4508 73.3424 73.8095 74.4113 74.5306 75.3182 75.5843 76.5702 77.0646 80.4125 82.2827 88.0997 88.9256 89.0405 270.2151 687.2655 688.3766 690.3108 692.1592 693.7619 694.8059 696.0861 697.0661 698.9196 890.6559 891.2641 899.3433 -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 0.697324 -0.392943 -0.397420 -0.402801 -0.821838 0.525035 0.527945 0.463727 0.467423 0.473533 -0.900278 0.487204 -0.939155 0.470570 0.482520 0.477770 -0.905877 0.465590 -0.906046 0.471634 -0.899161 0.477641 -0.907680 0.459140 0.458921 -0.905404 0.464312 0.460797 -0.880706 0.462650 0.465574 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 4.3027 9.3929 9.3974 9.4028 8.8218 0.4750 0.4721 0.5363 0.5326 0.5265 8.9003 0.5128 8.9392 0.5294 0.5175 0.5222 8.9059 0.5344 8.9060 0.5284 8.8992 0.5224 8.9077 0.5409 0.5411 8.9054 0.5357 0.5392 8.8807 0.5374 0.5344 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 0.6973 -0.3929 -0.3974 -0.4028 -0.8218 0.5250 0.5279 0.4637 0.4674 0.4735 -0.9003 0.4872 -0.9392 0.4706 0.4825 0.4778 -0.9059 0.4656 -0.9060 0.4716 -0.8992 0.4776 -0.9077 0.4591 0.4589 -0.9054 0.4643 0.4608 -0.8807 0.4626 0.4656 3.6775 1.0053 1.0007 0.9993 1.8131 0.7417 0.7415 0.7713 0.8055 0.7613 1.7094 0.7881 1.6539 0.8082 0.7530 0.7952 1.6504 0.7677 1.6484 0.7976 1.6933 0.7975 1.6437 0.7792 0.8151 1.6424 0.8035 0.7792 1.6710 0.7918 0.7733 3.6775 1.0053 1.0007 0.9993 1.8131 0.7417 0.7415 0.7713 0.8055 0.7613 1.7094 0.7881 1.6539 0.8082 0.7530 0.7952 1.6504 0.7677 1.6484 0.7976 1.6933 0.7975 1.6437 0.7792 0.8151 1.6424 0.8035 0.7792 1.6710 0.7918 0.7733 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9730 0.9525 0.9400 0.7502 0.4728 0.5335 0.2651 0.2006 0.7675 0.6551 0.1513 0.7570 0.5886 0.7497 0.1221 0.1955 0.6313 0.6272 0.1750 0.1558 0.7684 0.6735 0.1731 0.6210 0.1076 0.7672 0.6651 0.1495 0.6928 0.7631 0.7319 0.7608 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 8 28 9 20 10 11 10 14 10 19 11 16 12 13 12 15 13 22 15 20 16 17 18 19 18 21 20 21 20 26 22 23 22 24 24 25 25 26 25 27 28 29 28 30 -0.013503349 -1010.512432373024 8.62404 -6.05698 2.56706 19.99097 -18.56838 1.42259 11.30568 -10.25059 1.05508 3.11878 7.92730 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:-.5603,-1.7352,-1.1383;.0828,-2.7583,-1.8182;-1.8541,-1.5497,-1.609;-.5838,-2.0121,.2287;.2035,-.4629,-1.4094;-.2094,.412,-.977;1.1804,-.4878,-1.1175;1.5311,-1.5312,2.1904;2.8615,2.5281,-.4522;-.1479,1.6287,2.8066;2.6018,-.4035,-.5413;2.9827,.4985,-.7517;-.7015,1.5764,-.3355;-1.6876,1.5568,-.4383;3.2066,-1.0559,-.9116;-.5554,1.3728,.6225;3.4717,2.0146,-1.0286;3.1844,2.2168,-1.9254;1.8667,-.6312,2.1235;2.1791,-.5601,1.199;-.3358,.8756,2.2369;.4872,.3229,2.2293;-3.3615,1.2173,-.4105;-3.4348,.5578,-1.1083;-3.3028,.6864,.4146;-2.9007,-.2662,1.8655;-2.033,.1146,2.0933;-2.6832,-1.1156,1.4684;1.6817,3.2884,.5873;.8597,3.0433,.1436;1.6857,2.7344,1.3756; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1078.9323332939 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 2.007e-02 Time for diagonalization 0.025 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 0.036 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:-.5603,-1.7352,-1.1383;.0828,-2.7583,-1.8182;-1.8541,-1.5497,-1.609;-.5838,-2.0121,.2287;.2035,-.4629,-1.4094;-.2094,.412,-.977;1.1804,-.4878,-1.1175;1.5311,-1.5312,2.1904;2.8615,2.5281,-.4522;-.1479,1.6287,2.8066;2.6018,-.4035,-.5413;2.9827,.4985,-.7517;-.7015,1.5764,-.3355;-1.6876,1.5568,-.4383;3.2066,-1.0559,-.9116;-.5554,1.3728,.6225;3.4717,2.0146,-1.0286;3.1844,2.2168,-1.9254;1.8667,-.6312,2.1235;2.1791,-.5601,1.199;-.3358,.8756,2.2369;.4872,.3229,2.2293;-3.3615,1.2173,-.4105;-3.4348,.5578,-1.1083;-3.3028,.6864,.4146;-2.9007,-.2662,1.8655;-2.033,.1146,2.0933;-2.6832,-1.1156,1.4684;1.6817,3.2884,.5873;.8597,3.0433,.1436;1.6857,2.7344,1.3756; 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 2217 GEPOL Volume 1392.5124 GEPOL Surface-area 1044.3538 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60299134 1078.93233329 -2089.53532464 -3549.19350522 1459.65818059 -0.09141922 -2014.91945855 1004.31646721 2.00625951 61.000033959564 61.000033959564 122.000067919129 -64.261021020123 -5.530259812478 -69.791280832601 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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-16.0232 -16.0111 -15.9493 -15.9380 -15.8605 -15.2415 -14.9839 -13.7160 -13.5543 -12.9732 -12.8979 -12.8482 -12.6375 -12.5453 -12.4668 -12.3057 -12.1245 -12.0590 -11.8675 -11.6471 -11.4685 -11.2325 -10.6014 -10.3370 -10.3314 -10.2872 -10.1555 -10.1517 -10.1040 -9.9777 2.4808 3.6096 4.0318 4.2277 5.0062 5.2698 5.6543 5.9869 6.5258 7.0440 7.4818 7.7423 7.8686 8.0047 8.4100 8.5650 8.8232 9.3717 9.6147 9.8276 10.1907 10.5242 11.3531 12.9781 13.8255 15.0105 21.5120 21.8623 22.3759 22.7025 23.2895 23.7521 24.0102 24.1739 24.5138 24.8489 25.0107 25.1537 25.3433 25.6291 25.9776 26.3307 26.6436 27.0413 27.4003 27.6095 27.8908 28.0120 28.1337 28.6111 29.1963 29.5727 29.9282 30.2486 30.5331 30.8525 30.9776 31.2571 31.4402 31.6878 31.8477 32.2700 32.5730 32.6922 32.8199 33.0369 33.2653 33.4012 33.5611 33.9410 34.1742 34.7076 34.9475 34.9882 35.2043 35.2655 36.3707 36.5849 36.7333 37.1298 37.5146 37.6062 37.7545 38.4811 38.6961 39.7487 41.0920 42.1256 45.2757 46.1554 46.1967 46.8931 47.4017 47.6063 47.7190 47.8160 47.9063 48.0340 48.0938 48.1899 48.2886 48.3820 48.4038 48.4158 48.4584 48.5361 48.5873 48.6346 48.7007 48.7239 48.8950 48.9912 49.0363 49.0987 49.2101 49.2977 50.3498 51.1725 51.5371 51.9449 52.0870 52.3884 52.8268 53.3525 53.4905 53.9884 54.4087 55.0508 55.7131 56.7027 60.2862 65.3787 66.8143 67.1074 67.4333 68.0303 68.5110 68.8138 69.3320 69.5091 69.7821 69.9616 71.9233 72.4289 73.3542 73.8082 74.4114 74.5334 75.3267 75.5681 76.5611 77.0685 80.3985 82.2915 88.0765 88.9248 88.9974 270.2000 687.2584 688.3703 690.3109 692.1542 693.7596 694.7998 696.0729 697.0575 698.9162 890.6301 891.2560 899.3243 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 0.697995 -0.393547 -0.397779 -0.403260 -0.821355 0.525136 0.528017 0.463797 0.467468 0.473546 -0.900195 0.487173 -0.939010 0.470585 0.482523 0.477715 -0.906095 0.465561 -0.906046 0.471612 -0.899132 0.477522 -0.907737 0.459163 0.458882 -0.905383 0.464258 0.460797 -0.880543 0.462690 0.465641 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 4.3020 9.3935 9.3978 9.4033 8.8214 0.4749 0.4720 0.5362 0.5325 0.5265 8.9002 0.5128 8.9390 0.5294 0.5175 0.5223 8.9061 0.5344 8.9060 0.5284 8.8991 0.5225 8.9077 0.5408 0.5411 8.9054 0.5357 0.5392 8.8805 0.5373 0.5344 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 0.6980 -0.3935 -0.3978 -0.4033 -0.8214 0.5251 0.5280 0.4638 0.4675 0.4735 -0.9002 0.4872 -0.9390 0.4706 0.4825 0.4777 -0.9061 0.4656 -0.9060 0.4716 -0.8991 0.4775 -0.9077 0.4592 0.4589 -0.9054 0.4643 0.4608 -0.8805 0.4627 0.4656 3.6767 1.0046 1.0002 0.9988 1.8138 0.7416 0.7414 0.7712 0.8055 0.7613 1.7095 0.7882 1.6540 0.8082 0.7530 0.7952 1.6500 0.7677 1.6483 0.7976 1.6932 0.7976 1.6435 0.7791 0.8152 1.6424 0.8036 0.7792 1.6712 0.7916 0.7732 3.6767 1.0046 1.0002 0.9988 1.8138 0.7416 0.7414 0.7712 0.8055 0.7613 1.7095 0.7882 1.6540 0.8082 0.7530 0.7952 1.6500 0.7677 1.6483 0.7976 1.6932 0.7976 1.6435 0.7791 0.8152 1.6424 0.8036 0.7792 1.6712 0.7916 0.7732 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9723 0.9521 0.9393 0.7512 0.4727 0.5332 0.2651 0.2007 0.7674 0.6550 0.1514 0.7570 0.5889 0.7497 0.1218 0.1953 0.6316 0.6274 0.1747 0.1557 0.7684 0.6738 0.1729 0.6213 0.1074 0.7672 0.6652 0.1494 0.6930 0.7631 0.7321 0.7608 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 8 28 9 20 10 11 10 14 10 19 11 16 12 13 12 15 13 22 15 20 16 17 18 19 18 21 20 21 20 26 22 23 22 24 24 25 25 26 25 27 28 29 28 30 -0.013495093 -1010.512441050395 8.61816 -6.05026 2.56791 20.01154 -18.57281 1.43873 11.28874 -10.23860 1.05015 3.12521 7.94365 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:-.5603,-1.7352,-1.1383;.0828,-2.7583,-1.8182;-1.8541,-1.5497,-1.609;-.5838,-2.0121,.2287;.2035,-.4629,-1.4094;-.2094,.412,-.977;1.1804,-.4878,-1.1175;1.5311,-1.5312,2.1904;2.8615,2.5281,-.4522;-.1479,1.6287,2.8066;2.6018,-.4035,-.5413;2.9827,.4985,-.7517;-.7015,1.5764,-.3355;-1.6876,1.5568,-.4383;3.2066,-1.0559,-.9116;-.5554,1.3728,.6225;3.4717,2.0146,-1.0286;3.1844,2.2168,-1.9254;1.8667,-.6312,2.1235;2.1791,-.5601,1.199;-.3358,.8756,2.2369;.4872,.3229,2.2293;-3.3615,1.2173,-.4105;-3.4348,.5578,-1.1083;-3.3028,.6864,.4146;-2.9007,-.2662,1.8655;-2.033,.1146,2.0933;-2.6832,-1.1156,1.4684;1.6817,3.2884,.5873;.8597,3.0433,.1436;1.6857,2.7344,1.3756; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1078.9323332939 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 2.007e-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 0.009 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:-.5603,-1.7352,-1.1383;.0828,-2.7583,-1.8182;-1.8541,-1.5497,-1.609;-.5838,-2.0121,.2287;.2035,-.4629,-1.4094;-.2094,.412,-.977;1.1804,-.4878,-1.1175;1.5311,-1.5312,2.1904;2.8615,2.5281,-.4522;-.1479,1.6287,2.8066;2.6018,-.4035,-.5413;2.9827,.4985,-.7517;-.7015,1.5764,-.3355;-1.6876,1.5568,-.4383;3.2066,-1.0559,-.9116;-.5554,1.3728,.6225;3.4717,2.0146,-1.0286;3.1844,2.2168,-1.9254;1.8667,-.6312,2.1235;2.1791,-.5601,1.199;-.3358,.8756,2.2369;.4872,.3229,2.2293;-3.3615,1.2173,-.4105;-3.4348,.5578,-1.1083;-3.3028,.6864,.4146;-2.9007,-.2662,1.8655;-2.033,.1146,2.0933;-2.6832,-1.1156,1.4684;1.6817,3.2884,.5873;.8597,3.0433,.1436;1.6857,2.7344,1.3756; 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 2217 GEPOL Volume 1392.5124 GEPOL Surface-area 1044.3538 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60302854 1078.93233329 -2089.53536183 -3549.19338680 1459.65802497 -0.09144159 -2014.92033166 1004.31730312 2.00625870 61.000033975153 61.000033975153 122.000067950306 -64.260995472825 -5.530254397280 -69.791249870105 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 -681.6016 -681.5821 -681.5513 -531.1082 -530.7096 -530.5066 -530.4499 -530.4280 -530.2876 -530.2720 -530.2231 -530.1929 -192.1892 -35.6337 -34.3415 -34.2812 -31.4330 -30.7284 -30.6587 -30.5175 -30.3253 -30.1227 -30.0472 -29.9256 -29.7444 -17.6296 -17.2065 -16.5017 -16.3202 -16.2092 -16.0612 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