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:.1296,.0115,-1.2886;-1.0218,-.3393,-1.986;.1401,1.3696,-.9949;.1345,-.718,-.0486;1.3355,-.3062,-2.0501;-1.0975,-.5093,.9835;2.5551,-.1382,-1.4062;3.5199,-1.3638,1.7356;-3.5412,-1.1761,-.7111;-1.4733,2.4662,2.505;3.4897,-.0202,-.9024;3.7645,.9059,-.9868;-1.8901,-.3073,1.5401;-2.7183,-.6349,1.0088;3.3468,-.2186,.1085;-1.9292,.726,1.6277;-3.8508,-1.1401,.2051;-4.5389,-.4636,.2028;3.1218,-.5086,1.5293;2.1731,-.6442,1.6482;-1.9396,2.1983,1.7041;-1.3855,2.5149,.981;1.3183,-1.1932,-2.4352; 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 667.1464573838 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 0.016 sec Total time needed 0.022 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:.1296,.0115,-1.2886;-1.0218,-.3393,-1.986;.1401,1.3696,-.9949;.1345,-.718,-.0486;1.3355,-.3062,-2.0501;-1.0975,-.5093,.9835;2.5551,-.1382,-1.4062;3.5199,-1.3638,1.7356;-3.5412,-1.1761,-.7111;-1.4733,2.4662,2.505;3.4897,-.0202,-.9024;3.7645,.9059,-.9868;-1.8901,-.3073,1.5401;-2.7183,-.6349,1.0088;3.3468,-.2186,.1085;-1.9292,.726,1.6277;-3.8508,-1.1401,.2051;-4.5389,-.4636,.2028;3.1218,-.5086,1.5293;2.1731,-.6442,1.6482;-1.9396,2.1983,1.7041;-1.3855,2.5149,.981;1.3183,-1.1932,-2.4352; 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 1658 GEPOL Volume 1062.3052 GEPOL Surface-area 813.3688 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16355111 667.14645738 -1449.31000849 -2399.14776651 949.83775802 -0.15203996 -1559.39516493 777.23161382 2.00634552 46.000011741029 46.000011741029 92.000023482058 -49.261903066244 -4.187065808561 -53.448968874805 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 -682.0759 -681.6362 -681.6114 -532.0803 -531.9738 -531.2377 -531.2088 -531.2055 -530.7006 -192.2098 -35.7593 -34.5288 -34.3662 -32.4671 -32.4276 -31.1768 -31.1152 -30.9719 -30.4113 -17.9376 -17.6606 -17.6378 -17.6313 -17.2600 -16.7300 -16.7129 -16.6618 -16.1386 -15.3680 -15.1818 -14.0101 -13.7601 -13.2179 -13.0680 -12.9928 -12.8905 -12.6969 -12.6150 -12.2354 -12.0646 -11.6546 -11.4382 -11.0845 -11.0503 -10.9241 -10.5653 2.9042 3.2835 3.7899 4.2139 4.7306 5.4377 5.6783 5.7728 6.4162 7.3600 7.7690 8.0722 8.4474 9.1108 9.7941 9.9297 10.3460 12.2775 12.5222 13.4082 14.7918 20.4984 21.6873 21.8245 22.0050 22.6540 23.1938 23.3388 23.9514 24.1339 24.4529 25.4921 25.8702 25.9942 26.0368 26.6087 26.8520 27.5039 27.8055 28.1419 28.3812 29.4023 29.8942 30.5205 30.6465 31.1695 31.4791 31.6028 31.7845 31.9844 32.1462 32.4978 33.0300 33.1553 33.3906 34.2537 34.4919 35.0026 35.5100 35.8230 36.1316 36.4834 36.5643 37.4621 37.9273 38.6195 39.3484 40.6648 42.6338 44.8364 45.8095 46.0000 46.2111 46.2972 46.5139 46.7009 47.2523 47.3191 47.4228 47.6070 47.6742 47.7156 48.0592 48.2840 48.5122 48.6715 48.8220 49.0548 49.2606 49.4579 49.7515 49.9648 51.2096 52.0123 52.2689 52.8883 53.5986 56.3888 61.9451 64.6355 64.6764 64.8841 65.2245 66.8818 67.1869 68.2739 70.1740 71.9135 72.0482 72.1076 72.7238 73.2265 76.6070 78.4155 78.5217 79.8913 83.0111 87.0842 88.6502 88.9007 270.3574 687.5100 688.0564 691.1593 694.0386 697.2780 697.4375 889.8940 890.8482 898.6450 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 0.711330 -0.396772 -0.395411 -0.430134 -0.767415 0.521778 0.543271 0.492620 0.489675 0.491693 -0.857137 0.517585 -0.882530 0.519101 0.522119 0.519084 -0.853596 0.491294 -0.854424 0.488112 -0.854534 0.488706 0.495587 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 4.2887 9.3968 9.3954 9.4301 8.7674 0.4782 0.4567 0.5074 0.5103 0.5083 8.8571 0.4824 8.8825 0.4809 0.4779 0.4809 8.8536 0.5087 8.8544 0.5119 8.8545 0.5113 0.5044 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 0.7113 -0.3968 -0.3954 -0.4301 -0.7674 0.5218 0.5433 0.4926 0.4897 0.4917 -0.8571 0.5176 -0.8825 0.5191 0.5221 0.5191 -0.8536 0.4913 -0.8544 0.4881 -0.8545 0.4887 0.4956 3.6425 1.0044 1.0038 0.9794 1.8831 0.7527 0.7203 0.7427 0.7482 0.7436 1.7512 0.7216 1.7222 0.7540 0.7491 0.7541 1.7340 0.7439 1.7330 0.7528 1.7327 0.7511 0.7364 3.6425 1.0044 1.0038 0.9794 1.8831 0.7527 0.7203 0.7427 0.7482 0.7436 1.7512 0.7216 1.7222 0.7540 0.7491 0.7541 1.7340 0.7439 1.7330 0.7528 1.7327 0.7511 0.7364 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9651 0.9589 0.7789 0.8658 0.1421 0.2517 0.7261 0.6061 0.4618 0.7431 0.7415 0.7440 0.7197 0.5163 0.5246 0.5237 0.2299 0.2317 0.2301 0.7442 0.7380 0.7390 0 1 0 2 0 3 0 4 3 5 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 -0.007721042 -782.101944343709 1.01463 0.05930 1.07393 -0.29161 0.32816 0.03655 10.41756 -8.15275 2.26481 2.50680 6.37178 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:.13,.012,-1.2853;-1.0243,-.3369,-1.9786;.1434,1.3702,-.9937;.1366,-.7157,-.0442;1.3341,-.3076,-2.0488;-1.0964,-.509,.9889;2.5552,-.1384,-1.4067;3.5223,-1.3647,1.7328;-3.5433,-1.1817,-.711;-1.4692,2.4648,2.5059;3.4909,-.0206,-.9037;3.7658,.9049,-.9897;-1.8929,-.3064,1.5407;-2.7167,-.636,1.0033;3.3494,-.2163,.108;-1.9348,.7273,1.6224;-3.8524,-1.14,.203;-4.5403,-.4628,.1959;3.1246,-.5094,1.5284;2.1762,-.6457,1.6462;-1.9407,2.1997,1.7068;-1.3899,2.5168,.9804;1.3151,-1.1939,-2.4314; 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 667.1349974425 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 1.986e-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 0.015 sec Total time needed 0.022 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:.13,.012,-1.2853;-1.0243,-.3369,-1.9786;.1434,1.3702,-.9937;.1366,-.7157,-.0442;1.3341,-.3076,-2.0488;-1.0964,-.509,.9889;2.5552,-.1384,-1.4067;3.5223,-1.3647,1.7328;-3.5433,-1.1817,-.711;-1.4692,2.4648,2.5059;3.4909,-.0206,-.9037;3.7658,.9049,-.9897;-1.8929,-.3064,1.5407;-2.7167,-.636,1.0033;3.3494,-.2163,.108;-1.9348,.7273,1.6224;-3.8524,-1.14,.203;-4.5403,-.4628,.1959;3.1246,-.5094,1.5284;2.1762,-.6457,1.6462;-1.9407,2.1997,1.7068;-1.3899,2.5168,.9804;1.3151,-1.1939,-2.4314; 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 1658 GEPOL Volume 1062.3111 GEPOL Surface-area 813.3933 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16356237 667.13499744 -1449.29855981 -2399.11836963 949.81980981 -0.15199476 -1559.40006588 777.23650351 2.00633920 46.000013645215 46.000013645215 92.000027290430 -49.262454853900 -4.187081425584 -53.449536279485 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 -682.0752 -681.6330 -681.6133 -532.0852 -531.9819 -531.2363 -531.2059 -531.2047 -530.6985 -192.2090 -35.7603 -34.5285 -34.3665 -32.4694 -32.4281 -31.1767 -31.1211 -30.9740 -30.4222 -17.9342 -17.6599 -17.6325 -17.6317 -17.2630 -16.7336 -16.7060 -16.6715 -16.1428 -15.3698 -15.1818 -14.0130 -13.7603 -13.2194 -13.0668 -12.9939 -12.8911 -12.7012 -12.6191 -12.2353 -12.0627 -11.6534 -11.4428 -11.0855 -11.0518 -10.9245 -10.5685 2.9054 3.2857 3.7904 4.2204 4.7372 5.4383 5.6791 5.7754 6.4145 7.3612 7.7695 8.0710 8.4514 9.1048 9.7870 9.9127 10.3425 12.2800 12.5177 13.4094 14.7972 20.4985 21.6871 21.8275 22.0015 22.6595 23.1944 23.3456 23.9511 24.1442 24.4558 25.4992 25.8860 25.9992 26.0339 26.6088 26.8538 27.4950 27.8108 28.1464 28.3937 29.4047 29.8960 30.5257 30.6420 31.1736 31.4782 31.6061 31.7783 31.9818 32.1515 32.4953 33.0312 33.1585 33.3963 34.2470 34.4944 35.0082 35.5160 35.8171 36.1319 36.4663 36.5693 37.4597 37.9445 38.6096 39.3508 40.6563 42.6235 44.8321 45.8146 46.0085 46.2136 46.2965 46.5176 46.7017 47.2474 47.3163 47.4318 47.6054 47.6787 47.7076 48.0522 48.2795 48.5083 48.6712 48.8304 49.0591 49.2517 49.4447 49.7539 49.9589 51.1969 52.0057 52.2566 52.8901 53.5981 56.3982 61.9566 64.6534 64.6850 64.8787 65.2372 66.8902 67.2121 68.2998 70.1671 71.9320 72.0647 72.1079 72.7126 73.2210 76.5812 78.3769 78.4800 79.8564 83.0122 87.0764 88.6692 88.9021 270.3664 687.4985 688.0558 691.1654 694.0301 697.2704 697.4390 889.8887 890.8572 898.6498 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 0.710852 -0.396564 -0.395247 -0.430154 -0.767405 0.521627 0.543365 0.492592 0.489496 0.491675 -0.857080 0.517505 -0.882207 0.519136 0.522156 0.519051 -0.853594 0.491416 -0.854405 0.488038 -0.854527 0.488790 0.495485 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 4.2891 9.3966 9.3952 9.4302 8.7674 0.4784 0.4566 0.5074 0.5105 0.5083 8.8571 0.4825 8.8822 0.4809 0.4778 0.4809 8.8536 0.5086 8.8544 0.5120 8.8545 0.5112 0.5045 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 0.7109 -0.3966 -0.3952 -0.4302 -0.7674 0.5216 0.5434 0.4926 0.4895 0.4917 -0.8571 0.5175 -0.8822 0.5191 0.5222 0.5191 -0.8536 0.4914 -0.8544 0.4880 -0.8545 0.4888 0.4955 3.6432 1.0047 1.0039 0.9794 1.8832 0.7528 0.7202 0.7427 0.7483 0.7436 1.7514 0.7216 1.7228 0.7539 0.7490 0.7540 1.7340 0.7438 1.7330 0.7529 1.7327 0.7510 0.7365 3.6432 1.0047 1.0039 0.9794 1.8832 0.7528 0.7202 0.7427 0.7483 0.7436 1.7514 0.7216 1.7228 0.7539 0.7490 0.7540 1.7340 0.7438 1.7330 0.7529 1.7327 0.7510 0.7365 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9654 0.9592 0.7789 0.8658 0.1418 0.2516 0.7262 0.6065 0.4618 0.7432 0.7417 0.7440 0.7198 0.5164 0.5247 0.5237 0.2297 0.2316 0.2300 0.7442 0.7379 0.7390 0 1 0 2 0 3 0 4 3 5 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 -0.007721200 -782.101960989633 1.01053 0.06470 1.07523 -0.30704 0.33374 0.02670 10.37371 -8.13222 2.24148 2.48618 6.31937 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:.13,.012,-1.2853;-1.0243,-.3369,-1.9786;.1434,1.3702,-.9937;.1366,-.7157,-.0442;1.3341,-.3076,-2.0488;-1.0964,-.509,.9889;2.5552,-.1384,-1.4067;3.5223,-1.3647,1.7328;-3.5433,-1.1817,-.711;-1.4692,2.4648,2.5059;3.4909,-.0206,-.9037;3.7658,.9049,-.9897;-1.8929,-.3064,1.5407;-2.7167,-.636,1.0033;3.3494,-.2163,.108;-1.9348,.7273,1.6224;-3.8524,-1.14,.203;-4.5403,-.4628,.1959;3.1246,-.5094,1.5284;2.1762,-.6457,1.6462;-1.9407,2.1997,1.7068;-1.3899,2.5168,.9804;1.3151,-1.1939,-2.4314; 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 667.1349974425 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 1.986e-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 0.009 sec Total time needed 0.014 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:.13,.012,-1.2853;-1.0243,-.3369,-1.9786;.1434,1.3702,-.9937;.1366,-.7157,-.0442;1.3341,-.3076,-2.0488;-1.0964,-.509,.9889;2.5552,-.1384,-1.4067;3.5223,-1.3647,1.7328;-3.5433,-1.1817,-.711;-1.4692,2.4648,2.5059;3.4909,-.0206,-.9037;3.7658,.9049,-.9897;-1.8929,-.3064,1.5407;-2.7167,-.636,1.0033;3.3494,-.2163,.108;-1.9348,.7273,1.6224;-3.8524,-1.14,.203;-4.5403,-.4628,.1959;3.1246,-.5094,1.5284;2.1762,-.6457,1.6462;-1.9407,2.1997,1.7068;-1.3899,2.5168,.9804;1.3151,-1.1939,-2.4314; 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 1658 GEPOL Volume 1062.3111 GEPOL Surface-area 813.3933 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16354326 667.13499744 -1449.29854070 -2399.11724635 949.81870565 -0.15199444 -1559.39884672 777.23530346 2.00634073 46.000013643639 46.000013643639 92.000027287279 -49.262420582529 -4.187080427759 -53.449501010288 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 -682.0748 -681.6325 -681.6121 -532.0845 -531.9842 -531.2333 -531.2100 -531.1983 -530.6926 -192.2074 -35.7597 -34.5280 -34.3659 -32.4690 -32.4290 -31.1762 -31.1197 -30.9735 -30.4193 -17.9340 -17.6596 -17.6332 -17.6314 -17.2622 -16.7324 -16.7076 -16.6690 -16.1417 -15.3693 -15.1811 -14.0128 -13.7602 -13.2185 -13.0669 -12.9927 -12.8906 -12.7012 -12.6192 -12.2348 -12.0622 -11.6530 -11.4413 -11.0855 -11.0507 -10.9239 -10.5665 2.9057 3.2862 3.7907 4.2213 4.7383 5.4386 5.6791 5.7758 6.4148 7.3616 7.7701 8.0713 8.4512 9.1052 9.7864 9.9130 10.3428 12.2808 12.5191 13.4103 14.7980 20.4985 21.6873 21.8278 22.0012 22.6592 23.1949 23.3459 23.9516 24.1445 24.4566 25.4998 25.8872 26.0000 26.0334 26.6093 26.8544 27.4948 27.8119 28.1471 28.3939 29.4052 29.8968 30.5262 30.6429 31.1741 31.4790 31.6058 31.7790 31.9822 32.1522 32.4959 33.0316 33.1589 33.3967 34.2470 34.4947 35.0084 35.5163 35.8178 36.1322 36.4662 36.5697 37.4599 37.9449 38.6096 39.3516 40.6574 42.6237 44.8327 45.8146 46.0086 46.2133 46.2966 46.5177 46.7019 47.2485 47.3175 47.4314 47.6061 47.6784 47.7089 48.0527 48.2804 48.5083 48.6727 48.8306 49.0607 49.2522 49.4444 49.7538 49.9596 51.1980 52.0065 52.2562 52.8907 53.5986 56.3990 61.9580 64.6541 64.6859 64.8788 65.2383 66.8913 67.2135 68.3003 70.1680 71.9328 72.0654 72.1080 72.7132 73.2216 76.5817 78.3766 78.4791 79.8569 83.0136 87.0772 88.6700 88.9029 270.3679 687.4991 688.0579 691.1666 694.0342 697.2717 697.4383 889.8892 890.8580 898.6504 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 0.710827 -0.396568 -0.395259 -0.430163 -0.767310 0.521633 0.543321 0.492577 0.489495 0.491696 -0.857078 0.517511 -0.882229 0.519113 0.522143 0.519072 -0.853494 0.491353 -0.854360 0.488018 -0.854581 0.488807 0.495475 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 4.2892 9.3966 9.3953 9.4302 8.7673 0.4784 0.4567 0.5074 0.5105 0.5083 8.8571 0.4825 8.8822 0.4809 0.4779 0.4809 8.8535 0.5086 8.8544 0.5120 8.8546 0.5112 0.5045 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 0.7108 -0.3966 -0.3953 -0.4302 -0.7673 0.5216 0.5433 0.4926 0.4895 0.4917 -0.8571 0.5175 -0.8822 0.5191 0.5221 0.5191 -0.8535 0.4914 -0.8544 0.4880 -0.8546 0.4888 0.4955 3.6432 1.0047 1.0039 0.9794 1.8833 0.7528 0.7202 0.7427 0.7483 0.7436 1.7514 0.7216 1.7228 0.7539 0.7490 0.7540 1.7341 0.7439 1.7330 0.7529 1.7326 0.7510 0.7365 3.6432 1.0047 1.0039 0.9794 1.8833 0.7528 0.7202 0.7427 0.7483 0.7436 1.7514 0.7216 1.7228 0.7539 0.7490 0.7540 1.7341 0.7439 1.7330 0.7529 1.7326 0.7510 0.7365 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9654 0.9592 0.7789 0.8658 0.1418 0.2516 0.7262 0.6065 0.4618 0.7432 0.7417 0.7440 0.7198 0.5163 0.5247 0.5237 0.2298 0.2316 0.2299 0.7442 0.7380 0.7390 0 1 0 2 0 3 0 4 3 5 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 -0.007721200 -782.101941877354 1.01053 0.06486 1.07539 -0.30704 0.33354 0.02650 10.37371 -8.13249 2.24122 2.48600 6.31892