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 B F F F O H H H H H O H O H H H O H O 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 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.6089,-.0472,-.7654;.2957,-1.4493,-.9365;.5475,.2442,.5976;1.9043,.1426,-1.2411;-.3624,.772,-1.4529;-1.6983,1.1199,-.8533;1.3734,-2.4724,-.4208;2.3706,-.8787,1.8577;-3.6416,4.1778,-.3889;-1.6368,.0113,2.0024;2.1099,-3.0115,-.0108;2.7754,-3.1471,-.7047;-2.5943,1.3681,-.4167;-2.6472,2.3869,-.3443;2.5518,-2.3796,.7692;-2.5934,.9721,.5276;-2.7273,3.9101,-.2399;-2.2406,4.29,-.9808;3.0223,-1.5845,1.7401;3.8177,-1.1388,1.4174;-2.5334,.3566,1.9209;-2.5723,1.0799,2.5579;-.4388,.5767,-2.3933; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 658.2647617371 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 2.042e-02 Time for diagonalization 0.007 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 0.023 sec 1 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.6089,-.0472,-.7654;.2957,-1.4493,-.9365;.5475,.2442,.5976;1.9043,.1426,-1.2411;-.3624,.772,-1.4529;-1.6983,1.1199,-.8533;1.3734,-2.4724,-.4208;2.3706,-.8787,1.8577;-3.6416,4.1778,-.3889;-1.6368,.0113,2.0024;2.1099,-3.0115,-.0108;2.7754,-3.1471,-.7047;-2.5943,1.3681,-.4167;-2.6472,2.3869,-.3443;2.5518,-2.3796,.7692;-2.5934,.9721,.5276;-2.7273,3.9101,-.2399;-2.2406,4.29,-.9808;3.0223,-1.5845,1.7401;3.8177,-1.1388,1.4174;-2.5334,.3566,1.9209;-2.5723,1.0799,2.5579;-.4388,.5767,-2.3933; 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 1644 GEPOL Volume 1058.0640 GEPOL Surface-area 799.2747 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16138424 658.26476174 -1440.42614598 -2382.19275588 941.76660990 -0.14979333 -1559.38936378 777.22797954 2.00634744 46.000018020094 46.000018020094 92.000036040189 -49.261779744363 -4.187060792855 -53.448840537217 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -682.0516 -681.6721 -681.4977 -532.4795 -531.6883 -531.6803 -531.0741 -531.0470 -530.4038 -192.1116 -35.7137 -34.5085 -34.2843 -32.8151 -32.1703 -31.5428 -31.0284 -30.8604 -30.1618 -18.1029 -17.9128 -17.4865 -17.4390 -17.2470 -17.0767 -16.5764 -16.5542 -16.0951 -15.2937 -15.1257 -14.0269 -13.7384 -13.3407 -13.0494 -12.9937 -12.9433 -12.7563 -12.4519 -12.1923 -12.0443 -11.6113 -11.3953 -11.2680 -10.9797 -10.7942 -10.3161 2.8993 3.2956 3.8688 4.3237 4.5009 5.4945 6.0367 6.0671 6.5074 6.7632 7.2980 8.1523 8.9062 9.2552 9.7010 9.8066 10.3661 12.0807 12.9961 13.5685 14.8836 20.6249 20.9106 21.3073 22.4000 22.9286 23.2119 23.5905 24.2394 24.3182 24.7387 25.4733 25.5369 25.7224 26.1286 26.3438 27.2579 27.5374 27.8337 28.4370 28.7412 29.4092 30.0274 30.3531 30.8870 31.0490 31.4285 31.5409 31.6740 32.0902 32.1824 32.4394 32.5577 32.9349 33.6134 34.0332 34.1461 34.6231 35.1977 35.8437 35.9301 36.5569 37.2744 37.8523 38.1107 39.2298 39.8263 40.9515 42.4706 44.8460 45.5982 45.8084 46.2972 46.5458 46.6246 46.8513 46.8943 47.1895 47.4281 47.4613 47.7297 47.8096 47.8638 48.0420 48.5349 48.7848 48.8117 48.9230 49.1812 49.5741 49.8339 50.4856 51.4460 52.2857 52.4029 52.7058 54.1997 56.6909 62.8810 64.5193 64.7038 64.9791 65.5444 65.8167 67.2991 67.8498 70.3913 71.6221 72.0811 72.2928 73.0058 73.9718 75.7198 77.8918 79.0301 79.4065 83.2821 86.7150 88.8017 88.9484 270.7557 687.5475 688.3899 690.9007 694.2187 696.1248 697.9463 889.6825 890.7247 898.7162 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.704578 -0.436096 -0.404278 -0.400378 -0.759293 0.531537 0.532631 0.502643 0.487227 0.483577 -0.836097 0.526241 -0.901435 0.511063 0.536671 0.512134 -0.856495 0.486960 -0.842844 0.504587 -0.858315 0.487343 0.488038 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2954 9.4361 9.4043 9.4004 8.7593 0.4685 0.4674 0.4974 0.5128 0.5164 8.8361 0.4738 8.9014 0.4889 0.4633 0.4879 8.8565 0.5130 8.8428 0.4954 8.8583 0.5127 0.5120 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 1.0000 0.7046 -0.4361 -0.4043 -0.4004 -0.7593 0.5315 0.5326 0.5026 0.4872 0.4836 -0.8361 0.5262 -0.9014 0.5111 0.5367 0.5121 -0.8565 0.4870 -0.8428 0.5046 -0.8583 0.4873 0.4880 3.6502 0.9711 0.9926 0.9995 1.8897 0.7407 0.7387 0.7426 0.7474 0.7577 1.7909 0.7131 1.6912 0.7663 0.7226 0.7637 1.7248 0.7478 1.7625 0.7322 1.7232 0.7477 0.7427 3.6502 0.9711 0.9926 0.9995 1.8897 0.7407 0.7387 0.7426 0.7474 0.7577 1.7909 0.7131 1.6912 0.7663 0.7226 0.7637 1.7248 0.7478 1.7625 0.7322 1.7232 0.7477 0.7427 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7736 0.9163 0.9657 0.9172 0.1533 0.2030 0.7317 0.5304 0.5819 0.7178 0.7481 0.7407 0.7118 0.4455 0.5502 0.5481 0.2138 0.2784 0.2152 0.7483 0.7317 0.7481 0 1 0 2 0 3 0 4 1 6 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007642594 -782.098918932458 -7.58606 7.62951 0.04346 4.72208 -3.66485 1.05723 5.44598 -4.93252 0.51346 1.17612 2.98946 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 B F F F O H H H H H O H O H H H O H O 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 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.6091,-.0474,-.7636;.2941,-1.4486,-.9344;.5494,.2447,.5999;1.9049,.141,-1.2401;-.3613,.7736,-1.4507;-1.6988,1.1192,-.8528;1.3761,-2.4702,-.4223;2.3711,-.8782,1.856;-3.6441,4.1763,-.3907;-1.6367,.0122,2.0022;2.1099,-3.0119,-.0139;2.7776,-3.1468,-.7057;-2.5948,1.3685,-.4169;-2.6474,2.3877,-.3468;2.5502,-2.3872,.7726;-2.5928,.976,.5287;-2.7294,3.91,-.2408;-2.2427,4.2888,-.9821;3.0223,-1.5848,1.7392;3.8175,-1.1403,1.4145;-2.5341,.3573,1.9213;-2.5724,1.0806,2.5587;-.4368,.5788,-2.3915; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 658.2292622954 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 2.043e-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 0.012 sec Total time needed 0.027 sec 1 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.6091,-.0474,-.7636;.2941,-1.4486,-.9344;.5494,.2447,.5999;1.9049,.141,-1.2401;-.3613,.7736,-1.4507;-1.6988,1.1192,-.8528;1.3761,-2.4702,-.4223;2.3711,-.8782,1.856;-3.6441,4.1763,-.3907;-1.6367,.0122,2.0022;2.1099,-3.0119,-.0139;2.7776,-3.1468,-.7057;-2.5948,1.3685,-.4169;-2.6474,2.3877,-.3468;2.5502,-2.3872,.7726;-2.5928,.976,.5287;-2.7294,3.91,-.2408;-2.2427,4.2888,-.9821;3.0223,-1.5848,1.7392;3.8175,-1.1403,1.4145;-2.5341,.3573,1.9213;-2.5724,1.0806,2.5587;-.4368,.5788,-2.3915; 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 1643 GEPOL Volume 1058.0432 GEPOL Surface-area 799.2174 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -782.16136028 658.22926230 -1440.39062257 -2382.12248493 941.73186236 -0.14981634 -1559.38494991 777.22358964 2.00635309 46.000019514073 46.000019514073 92.000039028147 -49.261395155125 -4.186998888788 -53.448394043913 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -682.0589 -681.6714 -681.4928 -532.4835 -531.6929 -531.6836 -531.0596 -531.0464 -530.4002 -192.1123 -35.7131 -34.5093 -34.2801 -32.8201 -32.1719 -31.5402 -31.0222 -30.8561 -30.1582 -18.1140 -17.9149 -17.4871 -17.4372 -17.2451 -17.0739 -16.5644 -16.5546 -16.0934 -15.2925 -15.1235 -14.0291 -13.7394 -13.3405 -13.0487 -12.9941 -12.9402 -12.7558 -12.4535 -12.1928 -12.0435 -11.6105 -11.3902 -11.2666 -10.9791 -10.7909 -10.3146 2.8981 3.2945 3.8675 4.3254 4.4996 5.4945 6.0360 6.0657 6.5127 6.7627 7.2992 8.1542 8.9016 9.2311 9.7065 9.8182 10.3629 12.0886 12.9933 13.5620 14.8787 20.6420 20.9105 21.2852 22.4040 22.9282 23.2137 23.5999 24.2406 24.3179 24.7356 25.4755 25.5413 25.7214 26.1258 26.3438 27.2582 27.5353 27.8320 28.4316 28.7455 29.4180 30.0258 30.3547 30.8879 31.0444 31.4322 31.5422 31.6731 32.0926 32.1803 32.4403 32.5666 32.9340 33.6126 34.0389 34.1483 34.6310 35.1961 35.8439 35.9300 36.5559 37.2734 37.8570 38.1254 39.2318 39.8379 40.9447 42.4731 44.8419 45.5938 45.8075 46.2904 46.5427 46.6181 46.8530 46.8967 47.1903 47.4279 47.4605 47.7344 47.8130 47.8645 48.0393 48.5310 48.7805 48.8162 48.9198 49.1635 49.5713 49.8288 50.4685 51.4409 52.2810 52.4076 52.7127 54.2112 56.6833 62.8722 64.5100 64.6970 64.9774 65.5430 65.8205 67.2944 67.8349 70.3859 71.6218 72.0765 72.2774 73.0007 73.9581 75.7184 77.8827 79.0204 79.4116 83.2787 86.7280 88.7969 88.9321 270.7433 687.5515 688.3929 690.9131 694.2233 696.0508 697.9496 889.6846 890.7187 898.7122 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.704946 -0.435908 -0.404650 -0.400624 -0.759331 0.531510 0.532791 0.502628 0.487257 0.483552 -0.835975 0.526373 -0.901410 0.511046 0.536673 0.512060 -0.856420 0.486980 -0.843067 0.504526 -0.858260 0.487278 0.488027 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2951 9.4359 9.4047 9.4006 8.7593 0.4685 0.4672 0.4974 0.5127 0.5164 8.8360 0.4736 8.9014 0.4890 0.4633 0.4879 8.8564 0.5130 8.8431 0.4955 8.8583 0.5127 0.5120 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 1.0000 0.7049 -0.4359 -0.4047 -0.4006 -0.7593 0.5315 0.5328 0.5026 0.4873 0.4836 -0.8360 0.5264 -0.9014 0.5110 0.5367 0.5121 -0.8564 0.4870 -0.8431 0.5045 -0.8583 0.4873 0.4880 3.6498 0.9714 0.9922 0.9991 1.8898 0.7408 0.7386 0.7427 0.7474 0.7577 1.7912 0.7130 1.6911 0.7663 0.7228 0.7638 1.7249 0.7478 1.7622 0.7323 1.7232 0.7478 0.7427 3.6498 0.9714 0.9922 0.9991 1.8898 0.7408 0.7386 0.7427 0.7474 0.7577 1.7912 0.7130 1.6911 0.7663 0.7227 0.7638 1.7249 0.7478 1.7622 0.7323 1.7232 0.7478 0.7427 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7741 0.9157 0.9653 0.9172 0.1531 0.2030 0.7318 0.5304 0.5819 0.7176 0.7480 0.7407 0.7116 0.4460 0.5500 0.5483 0.2140 0.2781 0.2152 0.7483 0.7317 0.7482 0 1 0 2 0 3 0 4 1 6 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007643347 -782.098879090795 -7.58545 7.63266 0.04722 4.72064 -3.66930 1.05134 5.43086 -4.92367 0.50719 1.16824 2.96943 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 B F F F O H H H H H O H O H H H O H O 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 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.6098,-.0485,-.7607;.2929,-1.4484,-.9329;.551,.2431,.6039;1.9061,.1393,-1.2371;-.3594,.7753,-1.4467;-1.6988,1.121,-.8525;1.3757,-2.4736,-.4238;2.3734,-.8804,1.8586;-3.6476,4.1752,-.3925;-1.6361,.0155,2.0029;2.1109,-3.0119,-.0166;2.7764,-3.1523,-.7091;-2.596,1.369,-.4184;-2.6504,2.3884,-.3478;2.5524,-2.3822,.7638;-2.5944,.9769,.5273;-2.7327,3.9095,-.2422;-2.2462,4.2866,-.9847;3.0237,-1.5876,1.7392;3.8196,-1.1423,1.4175;-2.5344,.3602,1.9221;-2.5719,1.0845,2.5586;-.433,.582,-2.3882; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 658.1575462077 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 2.044e-02 Time for diagonalization 0.010 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 0.021 sec 1 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.6098,-.0485,-.7607;.2929,-1.4484,-.9329;.551,.2431,.6039;1.9061,.1393,-1.2371;-.3594,.7753,-1.4467;-1.6988,1.121,-.8525;1.3757,-2.4736,-.4238;2.3734,-.8804,1.8586;-3.6476,4.1752,-.3925;-1.6361,.0155,2.0029;2.1109,-3.0119,-.0166;2.7764,-3.1523,-.7091;-2.596,1.369,-.4184;-2.6504,2.3884,-.3478;2.5524,-2.3822,.7638;-2.5944,.9769,.5273;-2.7327,3.9095,-.2422;-2.2462,4.2866,-.9847;3.0237,-1.5876,1.7392;3.8196,-1.1423,1.4175;-2.5344,.3602,1.9221;-2.5719,1.0845,2.5586;-.433,.582,-2.3882; 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 1644 GEPOL Volume 1058.1992 GEPOL Surface-area 799.2539 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16136088 658.15754621 -1440.31890709 -2381.98528439 941.66637730 -0.14987543 -1559.38231244 777.22095156 2.00635651 46.000015421825 46.000015421825 92.000030843649 -49.261068548111 -4.186938756760 -53.448007304871 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -682.0573 -681.6631 -681.4931 -532.4975 -531.6808 -531.6745 -531.0714 -531.0522 -530.4029 -192.1129 -35.7090 -34.5062 -34.2741 -32.8365 -32.1706 -31.5355 -31.0218 -30.8558 -30.1560 -18.1319 -17.9225 -17.4875 -17.4350 -17.2416 -17.0657 -16.5580 -16.5573 -16.0901 -15.2907 -15.1185 -14.0227 -13.7367 -13.3397 -13.0461 -12.9971 -12.9423 -12.7525 -12.4537 -12.1919 -12.0393 -11.6079 -11.3943 -11.2668 -10.9805 -10.7921 -10.3136 2.8996 3.2929 3.8653 4.3221 4.4978 5.4958 6.0340 6.0631 6.5137 6.7615 7.2993 8.1546 8.8963 9.2458 9.7007 9.8027 10.3659 12.0980 12.9878 13.5496 14.8677 20.6399 20.9079 21.3207 22.4040 22.9327 23.2119 23.6040 24.2359 24.3160 24.7328 25.4784 25.5389 25.7212 26.1234 26.3397 27.2608 27.5393 27.8252 28.4124 28.7542 29.4144 30.0254 30.3527 30.8916 31.0480 31.4276 31.5376 31.6759 32.0914 32.1754 32.4422 32.5637 32.9394 33.6134 34.0394 34.1469 34.6236 35.1938 35.8451 35.9298 36.5547 37.2664 37.8707 38.1173 39.2289 39.8330 40.9481 42.4550 44.8396 45.5803 45.7999 46.2890 46.5475 46.6186 46.8532 46.8988 47.1906 47.4248 47.4572 47.7369 47.8120 47.8626 48.0423 48.5264 48.7786 48.8121 48.9175 49.1760 49.5792 49.8243 50.4708 51.4404 52.2749 52.4083 52.7051 54.2111 56.6886 62.8690 64.5232 64.6836 64.9679 65.5423 65.8281 67.2882 67.8455 70.3716 71.6240 72.0702 72.2579 72.9832 73.9372 75.7075 77.8788 79.0192 79.3714 83.2708 86.7356 88.7902 88.9127 270.7448 687.5463 688.3833 690.9060 694.2175 696.0993 697.9461 889.6853 890.7055 898.7094 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.705447 -0.435475 -0.405303 -0.401044 -0.759493 0.531453 0.532780 0.502454 0.487332 0.483554 -0.835614 0.526620 -0.901321 0.511057 0.536896 0.511929 -0.856343 0.487046 -0.843178 0.504329 -0.858386 0.487251 0.488010 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2946 9.4355 9.4053 9.4010 8.7595 0.4685 0.4672 0.4975 0.5127 0.5164 8.8356 0.4734 8.9013 0.4889 0.4631 0.4881 8.8563 0.5130 8.8432 0.4957 8.8584 0.5127 0.5120 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 1.0000 0.7054 -0.4355 -0.4053 -0.4010 -0.7595 0.5315 0.5328 0.5025 0.4873 0.4836 -0.8356 0.5266 -0.9013 0.5111 0.5369 0.5119 -0.8563 0.4870 -0.8432 0.5043 -0.8584 0.4873 0.4880 3.6493 0.9721 0.9914 0.9986 1.8896 0.7409 0.7388 0.7429 0.7474 0.7577 1.7916 0.7128 1.6913 0.7662 0.7226 0.7639 1.7252 0.7477 1.7620 0.7325 1.7231 0.7478 0.7427 3.6493 0.9721 0.9914 0.9986 1.8896 0.7409 0.7388 0.7429 0.7474 0.7577 1.7916 0.7128 1.6913 0.7662 0.7226 0.7639 1.7252 0.7477 1.7620 0.7325 1.7231 0.7478 0.7427 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7753 0.9148 0.9647 0.9171 0.1528 0.2030 0.7318 0.5305 0.5824 0.7178 0.7480 0.7407 0.7113 0.4463 0.5496 0.5486 0.2144 0.2776 0.2150 0.7482 0.7319 0.7482 0 1 0 2 0 3 0 4 1 6 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007642796 -782.098891547880 -7.59052 7.63587 0.04535 4.72860 -3.68018 1.04843 5.40237 -4.91228 0.49008 1.15821 2.94392 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 B F F F O H H H H H O H O H H H O H O 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 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.6098,-.0485,-.7607;.2929,-1.4484,-.9329;.551,.2431,.6039;1.9061,.1393,-1.2371;-.3594,.7753,-1.4467;-1.6988,1.121,-.8525;1.3757,-2.4736,-.4238;2.3734,-.8804,1.8586;-3.6476,4.1752,-.3925;-1.6361,.0155,2.0029;2.1109,-3.0119,-.0166;2.7764,-3.1523,-.7091;-2.596,1.369,-.4184;-2.6504,2.3884,-.3478;2.5524,-2.3822,.7638;-2.5944,.9769,.5273;-2.7327,3.9095,-.2422;-2.2462,4.2866,-.9847;3.0237,-1.5876,1.7392;3.8196,-1.1423,1.4175;-2.5344,.3602,1.9221;-2.5719,1.0845,2.5586;-.433,.582,-2.3882; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 658.1575462077 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 2.044e-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 0.016 sec Total time needed 0.032 sec 1 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.6098,-.0485,-.7607;.2929,-1.4484,-.9329;.551,.2431,.6039;1.9061,.1393,-1.2371;-.3594,.7753,-1.4467;-1.6988,1.121,-.8525;1.3757,-2.4736,-.4238;2.3734,-.8804,1.8586;-3.6476,4.1752,-.3925;-1.6361,.0155,2.0029;2.1109,-3.0119,-.0166;2.7764,-3.1523,-.7091;-2.596,1.369,-.4184;-2.6504,2.3884,-.3478;2.5524,-2.3822,.7638;-2.5944,.9769,.5273;-2.7327,3.9095,-.2422;-2.2462,4.2866,-.9847;3.0237,-1.5876,1.7392;3.8196,-1.1423,1.4175;-2.5344,.3602,1.9221;-2.5719,1.0845,2.5586;-.433,.582,-2.3882; 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 1644 GEPOL Volume 1058.1992 GEPOL Surface-area 799.2539 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16140331 658.15754621 -1440.31894952 -2381.98612510 941.66717558 -0.14987361 -1559.38331570 777.22191239 2.00635532 46.000015403516 46.000015403516 92.000030807031 -49.261023047701 -4.186933736523 -53.447956784224 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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