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:.0077,-.99,.124;.23,-.663,1.4708;-1.2983,-1.4603,-.0222;.1792,.1716,-.6669;.9759,-1.9741,-.3634;-1.1101,1.4534,-.5585;2.3113,-1.6371,-.4883;3.7442,1.5693,-.3428;-2.0377,1.6309,2.775;-4.1479,.5283,-1.4348;3.3428,-1.3683,-.5986;3.7011,-1.8455,-1.3625;-1.8634,1.9506,-.1739;-1.6623,1.9722,.8531;3.3893,-.3521,-.8089;-2.7065,1.3493,-.3266;-1.2693,1.9061,2.2596;-.6698,1.1463,2.29;3.3756,1.0941,-1.0979;2.4443,1.3492,-1.1173;-3.8351,.4515,-.5226;-3.4652,-.4392,-.4615;.9155,-2.8167,.1038; 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 674.0697279921 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 1.968e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.019 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:.0077,-.99,.124;.23,-.663,1.4708;-1.2983,-1.4603,-.0222;.1792,.1716,-.6669;.9759,-1.9741,-.3634;-1.1101,1.4534,-.5585;2.3113,-1.6371,-.4883;3.7442,1.5693,-.3428;-2.0377,1.6309,2.775;-4.1479,.5283,-1.4348;3.3428,-1.3683,-.5986;3.7011,-1.8455,-1.3625;-1.8634,1.9506,-.1739;-1.6623,1.9722,.8531;3.3893,-.3521,-.8089;-2.7065,1.3493,-.3266;-1.2693,1.9061,2.2596;-.6698,1.1463,2.29;3.3756,1.0941,-1.0979;2.4443,1.3492,-1.1173;-3.8351,.4515,-.5226;-3.4652,-.4392,-.4615;.9155,-2.8167,.1038; 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 1618 GEPOL Volume 1054.6025 GEPOL Surface-area 777.2412 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16546260 674.06972799 -1456.23519059 -2412.84227647 956.60708588 -0.14455078 -1559.36044648 777.19498388 2.00639541 45.999988782581 45.999988782581 91.999977565162 -49.255124556366 -4.186778975838 -53.441903532204 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 -682.0159 -681.7160 -681.6457 -532.1156 -532.0651 -531.2766 -531.2360 -531.2268 -530.6918 -192.2383 -35.7616 -34.5399 -34.3500 -32.5410 -32.4489 -31.2156 -31.1041 -31.0036 -30.4124 -17.8730 -17.6872 -17.6365 -17.5705 -17.2387 -16.7561 -16.7222 -16.7097 -16.1062 -15.3422 -15.2602 -13.9829 -13.8572 -13.3048 -13.1471 -12.9887 -12.9290 -12.7535 -12.5832 -12.2601 -12.1990 -11.6663 -11.3801 -11.1015 -11.0616 -10.9614 -10.5317 2.8886 3.2944 3.9297 4.2129 4.7487 5.2476 5.7687 5.9565 6.1278 7.8849 7.9514 8.0061 8.3706 9.2420 9.4041 9.6794 10.3444 12.6359 12.6474 13.2052 14.7208 20.4888 21.4793 21.6384 22.4006 22.5937 23.5075 23.6955 23.8946 24.2714 24.6089 25.5371 25.8996 25.9511 25.9579 26.3528 27.0464 27.4196 27.6262 28.2333 28.5933 29.7790 30.1626 30.3402 30.4923 30.9009 31.6900 31.7656 32.0042 32.0249 32.1780 32.3554 32.7560 33.4218 33.4493 33.9976 34.0981 34.6895 35.3677 35.8281 36.3472 36.9644 37.4819 38.1624 38.3629 39.3838 40.6195 41.4023 42.1158 44.9566 45.7812 46.0018 46.1649 46.4242 46.5408 46.9042 47.2189 47.3095 47.4024 47.6117 47.6318 47.6520 48.0709 48.1832 48.4823 48.7122 48.7730 48.8552 49.1096 49.4369 49.6990 49.9632 51.4786 52.1388 52.2964 52.7134 53.2388 56.3749 62.2186 64.6549 64.7725 65.0580 65.6772 66.6468 66.9388 68.5610 69.2367 70.3143 71.8806 72.0380 72.3637 73.0396 76.3086 76.4524 78.3960 80.1264 82.8151 87.4880 88.8391 88.8548 270.6123 687.5820 688.0492 691.6444 693.9788 696.9717 697.3143 889.7610 890.5581 898.8273 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 0.715936 -0.404250 -0.398250 -0.417394 -0.771872 0.516850 0.542979 0.492017 0.491374 0.493550 -0.858219 0.517306 -0.866163 0.519365 0.521103 0.519767 -0.861597 0.487236 -0.854636 0.486847 -0.855187 0.487244 0.495993 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 4.2841 9.4042 9.3982 9.4174 8.7719 0.4831 0.4570 0.5080 0.5086 0.5065 8.8582 0.4827 8.8662 0.4806 0.4789 0.4802 8.8616 0.5128 8.8546 0.5132 8.8552 0.5128 0.5040 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 0.7159 -0.4042 -0.3982 -0.4174 -0.7719 0.5169 0.5430 0.4920 0.4914 0.4935 -0.8582 0.5173 -0.8662 0.5194 0.5211 0.5198 -0.8616 0.4872 -0.8546 0.4868 -0.8552 0.4872 0.4960 3.6362 1.0038 1.0037 0.9885 1.8781 0.7517 0.7185 0.7433 0.7444 0.7422 1.7482 0.7222 1.7456 0.7515 0.7502 0.7521 1.7272 0.7656 1.7327 0.7550 1.7340 0.7576 0.7353 3.6362 1.0038 1.0037 0.9885 1.8781 0.7517 0.7185 0.7433 0.7444 0.7422 1.7482 0.7222 1.7456 0.7515 0.7502 0.7521 1.7272 0.7656 1.7327 0.7550 1.7340 0.7576 0.7353 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9197 0.9473 0.8294 0.8607 0.2512 0.7253 0.6483 0.4607 0.7439 0.7449 0.7424 0.7200 0.5200 0.5160 0.5139 0.2380 0.2300 0.2378 0.7140 0.7374 0.7318 0 1 0 2 0 3 0 4 4 6 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 -0.007957987 -782.100991860206 1.71227 -0.96111 0.75115 6.79243 -6.43186 0.36057 -2.01394 1.20489 -0.80905 1.16138 2.95198 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:.0066,-.9954,.123;.2268,-.6663,1.4697;-1.2987,-1.4678,-.024;.1775,.1662,-.6683;.977,-1.9775,-.3626;-1.1103,1.4538,-.555;2.3124,-1.6389,-.4909;3.7468,1.5683,-.3413;-2.0417,1.6345,2.7766;-4.1428,.5269,-1.4358;3.3432,-1.3674,-.6006;3.7023,-1.8436,-1.3645;-1.8637,1.9511,-.1728;-1.6651,1.9746,.8539;3.389,-.3513,-.8104;-2.7062,1.3503,-.3271;-1.2735,1.9104,2.2614;-.6721,1.1533,2.2951;3.38,1.0952,-1.0982;2.4505,1.3545,-1.1221;-3.8361,.4535,-.5233;-3.4684,-.4373,-.4573;.9179,-2.8205,.1038; 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 673.6833643834 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 1.972e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.021 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:.0066,-.9954,.123;.2268,-.6663,1.4697;-1.2987,-1.4678,-.024;.1775,.1662,-.6683;.977,-1.9775,-.3626;-1.1103,1.4538,-.555;2.3124,-1.6389,-.4909;3.7468,1.5683,-.3413;-2.0417,1.6345,2.7766;-4.1428,.5269,-1.4358;3.3432,-1.3674,-.6006;3.7023,-1.8436,-1.3645;-1.8637,1.9511,-.1728;-1.6651,1.9746,.8539;3.389,-.3513,-.8104;-2.7062,1.3503,-.3271;-1.2735,1.9104,2.2614;-.6721,1.1533,2.2951;3.38,1.0952,-1.0982;2.4505,1.3545,-1.1221;-3.8361,.4535,-.5233;-3.4684,-.4373,-.4573;.9179,-2.8205,.1038; 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 1621 GEPOL Volume 1054.9111 GEPOL Surface-area 777.9037 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16529335 673.68336438 -1455.84865774 -2412.08317699 956.23451925 -0.14469187 -1559.37208709 777.20679374 2.00637990 45.999989682677 45.999989682677 91.999979365355 -49.256665358880 -4.186797761130 -53.443463120010 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 -682.0088 -681.7009 -681.6433 -532.1277 -532.0682 -531.2715 -531.2290 -531.2256 -530.6907 -192.2308 -35.7527 -34.5303 -34.3423 -32.5574 -32.4523 -31.2259 -31.1091 -31.0133 -30.4121 -17.8740 -17.6883 -17.6462 -17.5795 -17.2463 -16.7671 -16.7252 -16.7135 -16.1020 -15.3345 -15.2543 -13.9824 -13.8575 -13.2984 -13.1471 -12.9879 -12.9283 -12.7546 -12.5845 -12.2522 -12.1939 -11.6588 -11.3794 -11.1048 -11.0631 -10.9636 -10.5288 2.8904 3.2957 3.9324 4.2138 4.7513 5.2487 5.7767 5.9539 6.1271 7.8794 7.9506 8.0009 8.3692 9.2458 9.4041 9.6838 10.3386 12.6364 12.6549 13.2067 14.7231 20.4846 21.4915 21.6388 22.4032 22.5931 23.5058 23.7027 23.8938 24.2618 24.6099 25.5388 25.9149 25.9641 25.9655 26.3616 27.0493 27.4215 27.6255 28.2348 28.5863 29.7780 30.1631 30.3288 30.4924 30.8976 31.6895 31.7661 31.9981 32.0328 32.1762 32.3569 32.7548 33.4203 33.4539 33.9949 34.0902 34.6943 35.3666 35.8302 36.3486 36.9557 37.4699 38.1283 38.3264 39.3854 40.6225 41.4075 42.1081 44.9578 45.7866 45.9958 46.1619 46.4175 46.5377 46.8950 47.2139 47.3086 47.3906 47.6059 47.6276 47.6504 48.0675 48.1820 48.4772 48.7140 48.7705 48.8582 49.1057 49.4373 49.6929 49.9580 51.4759 52.1354 52.2850 52.7118 53.2235 56.3780 62.2361 64.6695 64.8005 65.0453 65.6717 66.6365 66.9449 68.5670 69.2289 70.3235 71.9225 72.0549 72.3833 73.0525 76.3223 76.4611 78.4117 80.1179 82.8183 87.4756 88.8410 88.8576 270.6155 687.5780 688.0424 691.6346 693.9798 696.9593 697.3042 889.7667 890.5555 898.8170 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 0.715590 -0.404422 -0.398444 -0.417629 -0.771757 0.516877 0.542980 0.492014 0.491376 0.493388 -0.858156 0.517313 -0.865978 0.519514 0.521227 0.519908 -0.861280 0.487032 -0.854594 0.486966 -0.855099 0.487233 0.495941 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 4.2844 9.4044 9.3984 9.4176 8.7718 0.4831 0.4570 0.5080 0.5086 0.5066 8.8582 0.4827 8.8660 0.4805 0.4788 0.4801 8.8613 0.5130 8.8546 0.5130 8.8551 0.5128 0.5041 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 0.7156 -0.4044 -0.3984 -0.4176 -0.7718 0.5169 0.5430 0.4920 0.4914 0.4934 -0.8582 0.5173 -0.8660 0.5195 0.5212 0.5199 -0.8613 0.4870 -0.8546 0.4870 -0.8551 0.4872 0.4959 3.6367 1.0033 1.0035 0.9880 1.8781 0.7518 0.7185 0.7433 0.7444 0.7423 1.7483 0.7222 1.7457 0.7515 0.7501 0.7520 1.7275 0.7655 1.7327 0.7547 1.7341 0.7575 0.7353 3.6367 1.0033 1.0035 0.9880 1.8781 0.7518 0.7185 0.7433 0.7444 0.7423 1.7483 0.7222 1.7457 0.7515 0.7501 0.7520 1.7275 0.7655 1.7327 0.7547 1.7341 0.7575 0.7353 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9203 0.9472 0.8297 0.8609 0.2510 0.7253 0.6485 0.4609 0.7439 0.7449 0.7426 0.7200 0.5200 0.5163 0.5140 0.2377 0.2299 0.2376 0.7149 0.7376 0.7320 0 1 0 2 0 3 0 4 4 6 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 -0.007945728 -782.101015973500 1.72879 -0.96866 0.76012 6.83956 -6.46219 0.37736 -2.00176 1.19744 -0.80432 1.16924 2.97196 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:.0024,-1.0143,.1211;.2152,-.6818,1.4682;-1.3,-1.4941,-.0298;.1697,.1483,-.6702;.9804,-1.9893,-.3611;-1.1119,1.4539,-.5469;2.3149,-1.6384,-.4944;3.7617,1.5674,-.3406;-2.0569,1.6506,2.7817;-4.133,.5247,-1.4394;3.3442,-1.3646,-.6072;3.7006,-1.8383,-1.3738;-1.8645,1.9532,-.1691;-1.6699,1.9841,.8564;3.3919,-.348,-.8134;-2.7065,1.3543,-.3235;-1.2873,1.9265,2.2689;-.6835,1.1732,2.3109;3.3974,1.0987,-1.1009;2.4723,1.3711,-1.1357;-3.8377,.4574,-.5247;-3.4745,-.4339,-.4492;.9265,-2.8344,.102; 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 672.2257970386 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 1.976e-02 Time for diagonalization 0.006 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 0.015 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:.0024,-1.0143,.1211;.2152,-.6818,1.4682;-1.3,-1.4941,-.0298;.1697,.1483,-.6702;.9804,-1.9893,-.3611;-1.1119,1.4539,-.5469;2.3149,-1.6384,-.4944;3.7617,1.5674,-.3406;-2.0569,1.6506,2.7817;-4.133,.5247,-1.4394;3.3442,-1.3646,-.6072;3.7006,-1.8383,-1.3738;-1.8645,1.9532,-.1691;-1.6699,1.9841,.8564;3.3919,-.348,-.8134;-2.7065,1.3543,-.3235;-1.2873,1.9265,2.2689;-.6835,1.1732,2.3109;3.3974,1.0987,-1.1009;2.4723,1.3711,-1.1357;-3.8377,.4574,-.5247;-3.4745,-.4339,-.4492;.9265,-2.8344,.102; 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 1628 GEPOL Volume 1056.0582 GEPOL Surface-area 780.4930 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16477666 672.22579704 -1454.39057370 -2409.22061684 954.83004315 -0.14522767 -1559.38026730 777.21549064 2.00636797 45.999992732572 45.999992732572 91.999985465145 -49.258179703864 -4.186604036922 -53.444783740786 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 -681.9826 -681.6773 -681.6285 -532.1318 -532.0720 -531.2571 -531.2279 -531.2212 -530.6779 -192.2093 -35.7263 -34.5022 -34.3196 -32.5824 -32.4566 -31.2342 -31.1116 -31.0249 -30.4024 -17.8694 -17.6920 -17.6592 -17.5968 -17.2578 -16.7715 -16.7262 -16.7163 -16.0874 -15.3119 -15.2349 -13.9738 -13.8517 -13.2788 -13.1420 -12.9853 -12.9214 -12.7497 -12.5828 -12.2303 -12.1749 -11.6366 -11.3712 -11.1065 -11.0629 -10.9669 -10.5182 2.8893 3.2917 3.9279 4.2136 4.7566 5.2460 5.7809 5.9334 6.1166 7.8606 7.9467 7.9838 8.3615 9.2496 9.3914 9.6895 10.3468 12.6333 12.6791 13.2135 14.7313 20.4858 21.5299 21.6485 22.4025 22.5961 23.4786 23.7234 23.8881 24.2339 24.6146 25.5465 25.9357 25.9766 25.9883 26.3828 27.0474 27.4219 27.6149 28.2408 28.5584 29.7770 30.1434 30.3017 30.4923 30.8815 31.6827 31.7655 31.9726 32.0571 32.1626 32.3629 32.7571 33.4147 33.4628 33.9852 34.0744 34.7100 35.3639 35.8359 36.3473 36.9055 37.4319 38.0200 38.2411 39.3919 40.6044 41.4050 42.0760 44.9627 45.8022 45.9868 46.1708 46.4053 46.5207 46.8792 47.2051 47.3086 47.3774 47.6046 47.6218 47.6514 48.0578 48.1797 48.4626 48.7185 48.7647 48.8675 49.1008 49.4359 49.6765 49.9359 51.4665 52.1328 52.2441 52.7083 53.1788 56.3771 62.2793 64.6879 64.8195 64.9824 65.6593 66.5976 66.9531 68.5487 69.1780 70.3658 71.9660 72.0689 72.3983 73.0874 76.3520 76.4698 78.4251 80.0626 82.8186 87.4349 88.8441 88.8716 270.6092 687.5505 688.0232 691.5839 693.9729 696.9302 697.2880 889.7771 890.5585 898.7841 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 0.714718 -0.405175 -0.399136 -0.418357 -0.771510 0.516757 0.543153 0.491962 0.491439 0.493103 -0.858006 0.517403 -0.864701 0.519751 0.521446 0.520050 -0.860305 0.486463 -0.854408 0.487484 -0.854833 0.487034 0.495668 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 4.2853 9.4052 9.3991 9.4184 8.7715 0.4832 0.4568 0.5080 0.5086 0.5069 8.8580 0.4826 8.8647 0.4802 0.4786 0.4800 8.8603 0.5135 8.8544 0.5125 8.8548 0.5130 0.5043 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 0.7147 -0.4052 -0.3991 -0.4184 -0.7715 0.5168 0.5432 0.4920 0.4914 0.4931 -0.8580 0.5174 -0.8647 0.5198 0.5214 0.5200 -0.8603 0.4865 -0.8544 0.4875 -0.8548 0.4870 0.4957 3.6383 1.0016 1.0025 0.9865 1.8784 0.7520 0.7186 0.7433 0.7443 0.7425 1.7486 0.7221 1.7472 0.7516 0.7500 0.7521 1.7283 0.7650 1.7331 0.7535 1.7343 0.7575 0.7355 3.6383 1.0016 1.0025 0.9865 1.8784 0.7520 0.7186 0.7433 0.7443 0.7425 1.7486 0.7221 1.7472 0.7516 0.7500 0.7521 1.7283 0.7650 1.7331 0.7535 1.7343 0.7575 0.7355 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9223 0.9468 0.8309 0.8615 0.2504 0.7256 0.6493 0.4615 0.7439 0.7448 0.7429 0.7200 0.5197 0.5173 0.5147 0.2367 0.2299 0.2371 0.7180 0.7384 0.7326 0 1 0 2 0 3 0 4 4 6 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 -0.007902856 -782.101072667085 1.78575 -1.00050 0.78525 7.01749 -6.56949 0.44800 -1.97552 1.17938 -0.79614 1.20464 3.06195 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:-.0049,-1.0386,.1193;.1967,-.7039,1.4677;-1.303,-1.5297,-.0386;.1568,.1256,-.6709;.9843,-2.0034,-.359;-1.1109,1.4531,-.5359;2.3181,-1.6403,-.5012;3.7819,1.5654,-.3357;-2.0776,1.6744,2.7895;-4.1165,.5167,-1.4502;3.3441,-1.3603,-.6176;3.6997,-1.8321,-1.3857;-1.8639,1.9554,-.1643;-1.6791,1.991,.8613;3.3927,-.3436,-.8222;-2.7057,1.3597,-.3242;-1.3053,1.949,2.2802;-.697,1.2005,2.337;3.4233,1.1044,-1.1035;2.505,1.398,-1.1591;-3.8407,.4643,-.5279;-3.4848,-.4282,-.4291;.9381,-2.8512,.0997; 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 670.1923225310 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 1.985e-02 Time for diagonalization 0.005 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 0.016 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:-.0049,-1.0386,.1193;.1967,-.7039,1.4677;-1.303,-1.5297,-.0386;.1568,.1256,-.6709;.9843,-2.0034,-.359;-1.1109,1.4531,-.5359;2.3181,-1.6403,-.5012;3.7819,1.5654,-.3357;-2.0776,1.6744,2.7895;-4.1165,.5167,-1.4502;3.3441,-1.3603,-.6176;3.6997,-1.8321,-1.3857;-1.8639,1.9554,-.1643;-1.6791,1.991,.8613;3.3927,-.3436,-.8222;-2.7057,1.3597,-.3242;-1.3053,1.949,2.2802;-.697,1.2005,2.337;3.4233,1.1044,-1.1035;2.505,1.398,-1.1591;-3.8407,.4643,-.5279;-3.4848,-.4282,-.4291;.9381,-2.8512,.0997; 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 1632 GEPOL Volume 1057.8696 GEPOL Surface-area 784.4827 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16410348 670.19232253 -1452.35642601 -2405.24869508 952.89226906 -0.14600341 -1559.37805224 777.21394875 2.00636910 46.000003732210 46.000003732210 92.000007464419 -49.258099667033 -4.186216208089 -53.444315875122 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 -681.9512 -681.6462 -681.6081 -532.1482 -532.0803 -531.2638 -531.2339 -531.2237 -530.6613 -192.1859 -35.6958 -34.4719 -34.2903 -32.6025 -32.4620 -31.2294 -31.1044 -31.0271 -30.3851 -17.8665 -17.6994 -17.6632 -17.6134 -17.2629 -16.7610 -16.7217 -16.7123 -16.0680 -15.2844 -15.2117 -13.9605 -13.8409 -13.2522 -13.1340 -12.9820 -12.9095 -12.7411 -12.5795 -12.2043 -12.1521 -11.6097 -11.3594 -11.1089 -11.0619 -10.9722 -10.5015 2.8820 3.2780 3.9071 4.2086 4.7602 5.2381 5.7631 5.9004 6.0936 7.8260 7.9274 7.9636 8.3432 9.2450 9.3702 9.6795 10.3494 12.6240 12.7053 13.2139 14.7371 20.4957 21.5938 21.6540 22.4071 22.5962 23.4426 23.7405 23.8796 24.2005 24.6196 25.5505 25.9396 25.9777 25.9909 26.3928 27.0410 27.4156 27.5922 28.2454 28.5105 29.7644 30.0875 30.3025 30.4938 30.8627 31.6549 31.7491 31.9385 32.0706 32.1585 32.3731 32.7631 33.4041 33.4698 33.9709 34.0471 34.7328 35.3384 35.8448 36.3378 36.7760 37.3626 37.8601 38.1651 39.4004 40.5563 41.3637 42.0489 44.9683 45.8128 45.9776 46.1796 46.3868 46.5138 46.8643 47.1994 47.3072 47.3693 47.6044 47.6187 47.6590 48.0454 48.1700 48.4448 48.7238 48.7599 48.8799 49.0914 49.4260 49.6599 49.9167 51.4502 52.1202 52.1969 52.6981 53.1137 56.3676 62.3066 64.6844 64.7675 64.9035 65.6503 66.5406 66.9606 68.5298 69.1210 70.3974 71.9406 72.0368 72.3637 73.1270 76.3562 76.4645 78.3873 80.0149 82.8061 87.3846 88.8449 88.8807 270.6028 687.4840 687.9807 691.5083 693.9612 696.8931 697.2617 889.7961 890.5551 898.7379 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 0.713698 -0.405903 -0.400225 -0.418726 -0.771654 0.516752 0.543232 0.491991 0.491555 0.493099 -0.857813 0.517556 -0.863741 0.520013 0.521820 0.520166 -0.859076 0.485914 -0.854441 0.488411 -0.854887 0.487045 0.495215 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 4.2863 9.4059 9.4002 9.4187 8.7717 0.4832 0.4568 0.5080 0.5084 0.5069 8.8578 0.4824 8.8637 0.4800 0.4782 0.4798 8.8591 0.5141 8.8544 0.5116 8.8549 0.5130 0.5048 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 0.7137 -0.4059 -0.4002 -0.4187 -0.7717 0.5168 0.5432 0.4920 0.4916 0.4931 -0.8578 0.5176 -0.8637 0.5200 0.5218 0.5202 -0.8591 0.4859 -0.8544 0.4884 -0.8549 0.4870 0.4952 3.6402 0.9998 1.0009 0.9855 1.8780 0.7521 0.7189 0.7432 0.7441 0.7424 1.7488 0.7219 1.7483 0.7516 0.7497 0.7522 1.7294 0.7642 1.7331 0.7517 1.7343 0.7573 0.7359 3.6402 0.9998 1.0009 0.9855 1.8780 0.7521 0.7189 0.7432 0.7441 0.7424 1.7488 0.7219 1.7483 0.7516 0.7497 0.7522 1.7294 0.7642 1.7331 0.7517 1.7343 0.7573 0.7359 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9253 0.9460 0.8329 0.8616 0.2496 0.7259 0.6497 0.4625 0.7438 0.7447 0.7429 0.7199 0.5193 0.5183 0.5154 0.2356 0.2299 0.2367 0.7218 0.7392 0.7331 0 1 0 2 0 3 0 4 4 6 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 -0.007843322 -782.101100794965 1.88071 -1.05399 0.82672 7.24596 -6.71537 0.53059 -1.94678 1.16038 -0.78640 1.25834 3.19845 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:-.0052,-1.0379,.1196;.1963,-.7063,1.4685;-1.3032,-1.5289,-.0392;.1571,.127,-.6691;.984,-2.0027,-.36;-1.1099,1.449,-.536;2.3176,-1.6391,-.5011;3.7817,1.5655,-.3368;-2.0808,1.6767,2.789;-4.1134,.5147,-1.4532;3.3435,-1.3604,-.6188;3.6979,-1.831,-1.3884;-1.8621,1.9541,-.1648;-1.6758,1.9927,.8609;3.3934,-.343,-.8205;-2.7056,1.3591,-.3216;-1.3068,1.9497,2.2812;-.6993,1.2004,2.3408;3.4234,1.1039,-1.1045;2.5052,1.3963,-1.16;-3.8403,.4646,-.5291;-3.4846,-.4276,-.4265;.9382,-2.8503,.0991; 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 670.2218631552 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 1.983e-02 Time for diagonalization 0.005 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 0.016 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:-.0052,-1.0379,.1196;.1963,-.7063,1.4685;-1.3032,-1.5289,-.0392;.1571,.127,-.6691;.984,-2.0027,-.36;-1.1099,1.449,-.536;2.3176,-1.6391,-.5011;3.7817,1.5655,-.3368;-2.0808,1.6767,2.789;-4.1134,.5147,-1.4532;3.3435,-1.3604,-.6188;3.6979,-1.831,-1.3884;-1.8621,1.9541,-.1648;-1.6758,1.9927,.8609;3.3934,-.343,-.8205;-2.7056,1.3591,-.3216;-1.3068,1.9497,2.2812;-.6993,1.2004,2.3408;3.4234,1.1039,-1.1045;2.5052,1.3963,-1.16;-3.8403,.4646,-.5291;-3.4846,-.4276,-.4265;.9382,-2.8503,.0991; 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 1635 GEPOL Volume 1057.7338 GEPOL Surface-area 784.3618 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16414376 670.22186316 -1452.38600692 -2405.30210050 952.91609359 -0.14597514 -1559.37144405 777.20730029 2.00637776 46.000003874679 46.000003874679 92.000007749358 -49.257461163892 -4.186210213519 -53.443671377411 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 -681.9524 -681.6381 -681.6073 -532.1537 -532.0830 -531.2599 -531.2298 -531.2219 -530.6588 -192.1874 -35.6983 -34.4762 -34.2891 -32.5942 -32.4620 -31.2232 -31.1074 -31.0213 -30.3824 -17.8668 -17.6972 -17.6618 -17.6124 -17.2580 -16.7559 -16.7200 -16.7130 -16.0674 -15.2848 -15.2141 -13.9613 -13.8408 -13.2512 -13.1334 -12.9812 -12.9090 -12.7405 -12.5788 -12.2046 -12.1541 -11.6096 -11.3571 -11.1059 -11.0624 -10.9690 -10.5000 2.8815 3.2772 3.9041 4.2099 4.7601 5.2408 5.7598 5.8964 6.0962 7.8276 7.9248 7.9686 8.3415 9.2470 9.3714 9.6724 10.3572 12.6289 12.7015 13.2136 14.7395 20.4980 21.5894 21.6535 22.4015 22.5952 23.4348 23.7337 23.8747 24.1996 24.6228 25.5526 25.9368 25.9719 25.9895 26.3945 27.0353 27.4154 27.5865 28.2468 28.5141 29.7611 30.0842 30.3015 30.4916 30.8622 31.6545 31.7495 31.9429 32.0714 32.1655 32.3756 32.7662 33.4053 33.4698 33.9692 34.0548 34.7358 35.3398 35.8424 36.3412 36.7843 37.3618 37.8668 38.1759 39.3988 40.5399 41.3633 42.0386 44.9747 45.8112 45.9781 46.1821 46.3892 46.5117 46.8677 47.1984 47.3115 47.3774 47.6082 47.6205 47.6555 48.0484 48.1704 48.4503 48.7228 48.7616 48.8783 49.0909 49.4286 49.6606 49.9178 51.4531 52.1226 52.2012 52.6971 53.1157 56.3632 62.2920 64.6908 64.7537 64.8885 65.6613 66.5521 66.9614 68.5171 69.1568 70.3968 71.9265 72.0430 72.3492 73.1237 76.3643 76.4747 78.3687 80.0265 82.8015 87.3961 88.8500 88.8790 270.6041 687.4833 687.9873 691.5012 693.9653 696.8871 697.2654 889.8046 890.5619 898.7474 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 0.713406 -0.405547 -0.400237 -0.418360 -0.771852 0.516892 0.543271 0.492023 0.491525 0.493129 -0.858065 0.517620 -0.864376 0.520037 0.521843 0.520166 -0.858825 0.485881 -0.854302 0.488372 -0.854752 0.487004 0.495148 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 4.2866 9.4055 9.4002 9.4184 8.7719 0.4831 0.4567 0.5080 0.5085 0.5069 8.8581 0.4824 8.8644 0.4800 0.4782 0.4798 8.8588 0.5141 8.8543 0.5116 8.8548 0.5130 0.5049 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 0.7134 -0.4055 -0.4002 -0.4184 -0.7719 0.5169 0.5433 0.4920 0.4915 0.4931 -0.8581 0.5176 -0.8644 0.5200 0.5218 0.5202 -0.8588 0.4859 -0.8543 0.4884 -0.8548 0.4870 0.4951 3.6406 1.0002 1.0008 0.9861 1.8777 0.7521 0.7189 0.7432 0.7441 0.7424 1.7484 0.7219 1.7476 0.7515 0.7497 0.7521 1.7297 0.7641 1.7333 0.7518 1.7344 0.7573 0.7360 3.6406 1.0002 1.0008 0.9861 1.8777 0.7521 0.7189 0.7432 0.7441 0.7424 1.7484 0.7219 1.7476 0.7515 0.7497 0.7521 1.7297 0.7641 1.7333 0.7518 1.7344 0.7573 0.7360 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.9261 0.9459 0.8327 0.8613 0.2497 0.7260 0.6490 0.4624 0.7437 0.7447 0.7429 0.7198 0.5190 0.5183 0.5152 0.2355 0.2301 0.2368 0.7221 0.7392 0.7330 0 1 0 2 0 3 0 4 4 6 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 -0.007844591 -782.101110793560 1.88216 -1.05405 0.82812 7.24554 -6.71274 0.53280 -1.94676 1.16605 -0.78071 1.25665 3.19415 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:-.0052,-1.0379,.1196;.1963,-.7063,1.4685;-1.3032,-1.5289,-.0392;.1571,.127,-.6691;.984,-2.0027,-.36;-1.1099,1.449,-.536;2.3176,-1.6391,-.5011;3.7817,1.5655,-.3368;-2.0808,1.6767,2.789;-4.1134,.5147,-1.4532;3.3435,-1.3604,-.6188;3.6979,-1.831,-1.3884;-1.8621,1.9541,-.1648;-1.6758,1.9927,.8609;3.3934,-.343,-.8205;-2.7056,1.3591,-.3216;-1.3068,1.9497,2.2812;-.6993,1.2004,2.3408;3.4234,1.1039,-1.1045;2.5052,1.3963,-1.16;-3.8403,.4646,-.5291;-3.4846,-.4276,-.4265;.9382,-2.8503,.0991; 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 670.2218631552 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 1.983e-02 Time for diagonalization 0.005 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 0.017 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:-.0052,-1.0379,.1196;.1963,-.7063,1.4685;-1.3032,-1.5289,-.0392;.1571,.127,-.6691;.984,-2.0027,-.36;-1.1099,1.449,-.536;2.3176,-1.6391,-.5011;3.7817,1.5655,-.3368;-2.0808,1.6767,2.789;-4.1134,.5147,-1.4532;3.3435,-1.3604,-.6188;3.6979,-1.831,-1.3884;-1.8621,1.9541,-.1648;-1.6758,1.9927,.8609;3.3934,-.343,-.8205;-2.7056,1.3591,-.3216;-1.3068,1.9497,2.2812;-.6993,1.2004,2.3408;3.4234,1.1039,-1.1045;2.5052,1.3963,-1.16;-3.8403,.4646,-.5291;-3.4846,-.4276,-.4265;.9382,-2.8503,.0991; 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 1635 GEPOL Volume 1057.7338 GEPOL Surface-area 784.3618 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16416164 670.22186316 -1452.38602480 -2405.30295838 952.91693358 -0.14597511 -1559.37262190 777.20846026 2.00637628 46.000003874103 46.000003874103 92.000007748207 -49.257493527455 -4.186211192390 -53.443704719845 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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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.9529 -681.6412 -681.6076 -532.1549 -532.0810 -531.2638 -531.2323 -531.2218 -530.6600 -192.1871 -35.6988 -34.4766 -34.2898 -32.5949 -32.4613 -31.2247 -31.1072 -31.0227 -30.3827 -17.8671 -17.6973 -17.6618 -17.6122 -17.2584 -16.7573 -16.7203 -16.7134 -16.0678 -15.2854 -15.2144 -13.9615 -13.8410 -13.2517 -13.1339 -12.9819 -12.9097 -12.7408 -12.5787 -12.2052 -12.1544 -11.6103 -11.3574 -11.1071 -11.0623 -10.9703 -10.5003 2.8812 3.2771 3.9035 4.2099 4.7599 5.2404 5.7591 5.8959 6.0960 7.8274 7.9247 7.9687 8.3411 9.2470 9.3713 9.6718 10.3574 12.6288 12.7013 13.2135 14.7394 20.4976 21.5896 21.6530 22.4012 22.5954 23.4347 23.7334 23.8750 24.1991 24.6226 25.5526 25.9361 25.9708 25.9894 26.3946 27.0347 27.4153 27.5859 28.2465 28.5137 29.7606 30.0838 30.3012 30.4911 30.8619 31.6544 31.7489 31.9425 32.0709 32.1650 32.3755 32.7658 33.4050 33.4695 33.9689 34.0546 34.7354 35.3393 35.8425 36.3409 36.7840 37.3616 37.8665 38.1756 39.3986 40.5395 41.3629 42.0383 44.9745 45.8109 45.9779 46.1821 46.3895 46.5118 46.8673 47.1983 47.3107 47.3764 47.6074 47.6197 47.6555 48.0484 48.1698 48.4501 48.7222 48.7612 48.8779 49.0903 49.4287 49.6601 49.9178 51.4528 52.1226 52.2009 52.6963 53.1156 56.3629 62.2918 64.6909 64.7527 64.8877 65.6612 66.5520 66.9612 68.5175 69.1563 70.3968 71.9255 72.0430 72.3484 73.1236 76.3642 76.4747 78.3682 80.0270 82.8013 87.3958 88.8499 88.8786 270.6042 687.4811 687.9875 691.4984 693.9649 696.8856 697.2663 889.8033 890.5611 898.7462 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 0.713451 -0.405569 -0.400238 -0.418361 -0.771879 0.516902 0.543274 0.492019 0.491541 0.493132 -0.858043 0.517603 -0.864395 0.520046 0.521838 0.520178 -0.858850 0.485881 -0.854304 0.488383 -0.854798 0.487036 0.495149 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 4.2865 9.4056 9.4002 9.4184 8.7719 0.4831 0.4567 0.5080 0.5085 0.5069 8.8580 0.4824 8.8644 0.4800 0.4782 0.4798 8.8588 0.5141 8.8543 0.5116 8.8548 0.5130 0.5049 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 0.7135 -0.4056 -0.4002 -0.4184 -0.7719 0.5169 0.5433 0.4920 0.4915 0.4931 -0.8580 0.5176 -0.8644 0.5200 0.5218 0.5202 -0.8588 0.4859 -0.8543 0.4884 -0.8548 0.4870 0.4951 3.6405 1.0002 1.0008 0.9861 1.8777 0.7521 0.7189 0.7432 0.7441 0.7424 1.7484 0.7219 1.7476 0.7515 0.7497 0.7521 1.7297 0.7640 1.7333 0.7518 1.7343 0.7573 0.7360 3.6405 1.0002 1.0008 0.9861 1.8777 0.7521 0.7189 0.7432 0.7441 0.7424 1.7484 0.7219 1.7476 0.7515 0.7497 0.7521 1.7297 0.7640 1.7333 0.7518 1.7343 0.7573 0.7360 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9261 0.9459 0.8327 0.8613 0.2497 0.7260 0.6489 0.4625 0.7437 0.7446 0.7429 0.7198 0.5190 0.5183 0.5152 0.2355 0.2301 0.2368 0.7221 0.7392 0.7330 0 1 0 2 0 3 0 4 4 6 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 -0.007844591 -782.101128677795 1.88216 -1.05408 0.82808 7.24554 -6.71275 0.53279 -1.94676 1.16613 -0.78063 1.25657 3.19394