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:-.0135,-.4324,-.5104;-.8708,-1.4557,-.0807;-.761,.4196,-1.3811;.4192,.2972,.585;1.141,-.9757,-1.2109;-2.1482,1.0916,-.6969;2.4567,-.6803,-.9389;3.9687,-3.0366,.7016;-2.6747,3.5814,1.8295;-2.4134,-1.0111,1.3268;3.4878,-.4815,-.7358;3.5411,.3831,-.3011;-2.9157,1.3883,-.1527;-2.6471,2.2773,.3141;3.8685,-1.1885,-.0798;-3.0505,.654,.5709;-2.2544,3.5375,.9616;-2.6465,4.2663,.466;4.425,-2.1979,.8482;5.3434,-2.3658,.5999;-3.1531,-.4347,1.5642;-3.9437,-.9512,1.3655;.9878,-1.2016,-2.1361; 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 647.0435898195 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 1.963e-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 0.010 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:-.0135,-.4324,-.5104;-.8708,-1.4557,-.0807;-.761,.4196,-1.3811;.4192,.2972,.585;1.141,-.9757,-1.2109;-2.1482,1.0916,-.6969;2.4567,-.6803,-.9389;3.9687,-3.0366,.7016;-2.6747,3.5814,1.8295;-2.4134,-1.0111,1.3268;3.4878,-.4815,-.7358;3.5411,.3831,-.3011;-2.9157,1.3883,-.1527;-2.6471,2.2773,.3141;3.8685,-1.1885,-.0798;-3.0505,.654,.5709;-2.2544,3.5375,.9616;-2.6465,4.2663,.466;4.425,-2.1979,.8482;5.3434,-2.3658,.5999;-3.1531,-.4347,1.5642;-3.9437,-.9512,1.3655;.9878,-1.2016,-2.1361; 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 1609 GEPOL Volume 1056.0671 GEPOL Surface-area 805.7785 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16222568 647.04358982 -1429.20581550 -2360.84715298 931.64133747 -0.14330659 -1559.40228858 777.24006290 2.00633287 45.999971197432 45.999971197432 91.999942394864 -49.264380929258 -4.187908789322 -53.452289718579 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 -682.0137 -681.6502 -681.5919 -532.0718 -532.0207 -531.2138 -531.1967 -531.1493 -530.6583 -192.1991 -35.7519 -34.5175 -34.3346 -32.4573 -32.4441 -31.1615 -31.0655 -30.9507 -30.4057 -17.9855 -17.6806 -17.6296 -17.5618 -17.3613 -16.6906 -16.6831 -16.6796 -16.1766 -15.3742 -15.1845 -14.0600 -13.8260 -13.2361 -13.1371 -12.9394 -12.7943 -12.5779 -12.4132 -12.2411 -12.0553 -11.6264 -11.4563 -11.1654 -11.0564 -10.8904 -10.4996 3.1618 3.3320 3.8856 4.2352 4.7533 5.5298 5.9498 5.9749 6.0345 7.0063 7.8336 7.9094 8.5315 9.2922 9.6767 9.8168 10.3665 12.2490 12.7654 13.4334 14.9156 20.5693 20.9619 22.2202 22.6003 22.7221 23.0624 23.7509 24.0787 24.6159 24.7241 25.3942 25.5992 25.7203 25.9256 26.3101 26.5439 27.4060 28.0693 28.4699 28.9738 29.7173 30.5002 30.6715 31.0552 31.2527 31.5742 31.7198 31.8306 31.9466 32.2493 32.3627 32.6927 33.0187 33.5124 33.6076 33.8167 34.3840 34.6192 35.2926 35.8803 36.1804 36.4726 37.5192 38.2094 38.6747 40.4967 40.7075 42.6968 44.8776 45.4917 45.9432 46.2746 46.3657 46.4362 46.7172 47.2438 47.3247 47.4775 47.6545 47.6921 47.6984 47.8986 48.3094 48.7278 48.8717 49.1600 49.3003 49.4593 49.6020 49.8231 50.7022 51.2345 51.9210 52.3676 52.6984 53.1692 56.5072 62.3436 64.1297 64.7024 64.8061 65.3909 65.9674 67.3243 68.0884 70.6353 71.6869 71.9602 71.9644 72.6422 73.8104 76.5436 77.4762 78.4300 80.5707 82.6539 87.1726 88.6167 88.9311 270.7483 687.6720 688.0456 691.5546 693.6101 697.0683 697.3459 889.6503 890.3921 898.6106 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 0.717022 -0.405758 -0.425019 -0.395655 -0.771183 0.523439 0.548870 0.491437 0.491742 0.487852 -0.857905 0.517625 -0.880716 0.520596 0.521215 0.518623 -0.852647 0.491959 -0.853804 0.491703 -0.865497 0.489766 0.496333 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 4.2830 9.4058 9.4250 9.3957 8.7712 0.4766 0.4511 0.5086 0.5083 0.5121 8.8579 0.4824 8.8807 0.4794 0.4788 0.4814 8.8526 0.5080 8.8538 0.5083 8.8655 0.5102 0.5037 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 0.7170 -0.4058 -0.4250 -0.3957 -0.7712 0.5234 0.5489 0.4914 0.4917 0.4879 -0.8579 0.5176 -0.8807 0.5206 0.5212 0.5186 -0.8526 0.4920 -0.8538 0.4917 -0.8655 0.4898 0.4963 3.6339 0.9980 0.9863 1.0024 1.8726 0.7496 0.7123 0.7438 0.7435 0.7648 1.7512 0.7218 1.7238 0.7525 0.7513 0.7543 1.7358 0.7431 1.7331 0.7435 1.7206 0.7461 0.7376 3.6339 0.9980 0.9863 1.0024 1.8726 0.7496 0.7123 0.7438 0.7435 0.7648 1.7512 0.7218 1.7238 0.7525 0.7513 0.7543 1.7358 0.7431 1.7331 0.7435 1.7206 0.7461 0.7376 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9131 0.8127 0.9661 0.8698 0.1304 0.2402 0.7242 0.6147 0.4639 0.7440 0.7438 0.7116 0.7188 0.5204 0.5204 0.5203 0.2322 0.2294 0.2349 0.7435 0.7437 0.7463 0 1 0 2 0 3 0 4 2 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 -0.007310697 -782.098847832722 2.28351 -1.32487 0.95863 2.90354 -2.46744 0.43610 3.98940 -3.67728 0.31212 1.09844 2.79201 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:-.0131,-.4326,-.5088;-.8698,-1.4558,-.0769;-.7607,.4181,-1.38;.42,.2988,.5857;1.142,-.9762,-1.2092;-2.1489,1.0913,-.6967;2.4581,-.6803,-.9379;3.9714,-3.0355,.6991;-2.6706,3.5797,1.8309;-2.4166,-1.0077,1.3261;3.4887,-.4797,-.736;3.5416,.3841,-.2998;-2.9172,1.3891,-.1544;-2.6472,2.2767,.3142;3.8707,-1.1883,-.082;-3.0548,.6544,.5685;-2.2543,3.5366,.9614;-2.6457,4.2673,.4673;4.4258,-2.1967,.8452;5.3432,-2.3667,.5986;-3.1577,-.433,1.5628;-3.9459,-.9525,1.363;.9875,-1.2075,-2.1322; 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 646.9906688781 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 1.962e-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:-.0131,-.4326,-.5088;-.8698,-1.4558,-.0769;-.7607,.4181,-1.38;.42,.2988,.5857;1.142,-.9762,-1.2092;-2.1489,1.0913,-.6967;2.4581,-.6803,-.9379;3.9714,-3.0355,.6991;-2.6706,3.5797,1.8309;-2.4166,-1.0077,1.3261;3.4887,-.4797,-.736;3.5416,.3841,-.2998;-2.9172,1.3891,-.1544;-2.6472,2.2767,.3142;3.8707,-1.1883,-.082;-3.0548,.6544,.5685;-2.2543,3.5366,.9614;-2.6457,4.2673,.4673;4.4258,-2.1967,.8452;5.3432,-2.3667,.5986;-3.1577,-.433,1.5628;-3.9459,-.9525,1.363;.9875,-1.2075,-2.1322; 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 1611 GEPOL Volume 1055.9545 GEPOL Surface-area 805.6086 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16218617 646.99066888 -1429.15285505 -2360.73843481 931.58557976 -0.14328718 -1559.40716968 777.24498351 2.00632645 45.999971304097 45.999971304097 91.999942608195 -49.265070826801 -4.187943940115 -53.453014766916 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 -682.0164 -681.6518 -681.5902 -532.0740 -532.0238 -531.2091 -531.1978 -531.1482 -530.6490 -192.2008 -35.7510 -34.5179 -34.3324 -32.4593 -32.4465 -31.1605 -31.0835 -30.9519 -30.4033 -17.9844 -17.6822 -17.6325 -17.5652 -17.3609 -16.6900 -16.6882 -16.6824 -16.1754 -15.3742 -15.1829 -14.0615 -13.8315 -13.2415 -13.1350 -12.9388 -12.7957 -12.5797 -12.4146 -12.2420 -12.0537 -11.6262 -11.4552 -11.1644 -11.0616 -10.8906 -10.4973 3.1637 3.3342 3.8862 4.2408 4.7567 5.5289 5.9557 5.9765 6.0355 7.0057 7.8389 7.9115 8.5329 9.2959 9.6811 9.8154 10.3703 12.2480 12.7589 13.4289 14.9110 20.5725 20.9547 22.2117 22.5918 22.7148 23.0597 23.7548 24.0755 24.6104 24.7226 25.3971 25.6009 25.7208 25.9255 26.3409 26.5412 27.4171 28.0796 28.4752 28.9751 29.7164 30.4961 30.6756 31.0537 31.2560 31.5740 31.7250 31.8318 31.9523 32.2597 32.3690 32.6921 33.0183 33.5082 33.6067 33.8164 34.3822 34.6195 35.2889 35.8777 36.1759 36.4744 37.5172 38.1990 38.6704 40.5141 40.7309 42.7052 44.8732 45.4947 45.9443 46.2724 46.3635 46.4339 46.7116 47.2502 47.3108 47.4702 47.6554 47.6907 47.6946 47.8937 48.3073 48.7315 48.8667 49.1605 49.3010 49.4408 49.5981 49.8170 50.6986 51.2345 51.9216 52.3688 52.6980 53.1693 56.4968 62.3256 64.1536 64.7362 64.8117 65.3980 65.9568 67.3104 68.0835 70.6277 71.6796 71.9670 71.9955 72.6443 73.8161 76.5781 77.4714 78.4353 80.5830 82.6439 87.1719 88.6149 88.9220 270.7360 687.6746 688.0570 691.5595 693.6169 697.0698 697.3444 889.6495 890.3862 898.6034 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 0.717517 -0.406041 -0.424749 -0.395863 -0.771505 0.523425 0.548846 0.491433 0.491734 0.487780 -0.858009 0.517632 -0.880628 0.520627 0.521361 0.518542 -0.852731 0.492028 -0.853653 0.491693 -0.865393 0.489757 0.496197 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 4.2825 9.4060 9.4247 9.3959 8.7715 0.4766 0.4512 0.5086 0.5083 0.5122 8.8580 0.4824 8.8806 0.4794 0.4786 0.4815 8.8527 0.5080 8.8537 0.5083 8.8654 0.5102 0.5038 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 0.7175 -0.4060 -0.4247 -0.3959 -0.7715 0.5234 0.5488 0.4914 0.4917 0.4878 -0.8580 0.5176 -0.8806 0.5206 0.5214 0.5185 -0.8527 0.4920 -0.8537 0.4917 -0.8654 0.4898 0.4962 3.6333 0.9977 0.9867 1.0021 1.8722 0.7497 0.7123 0.7438 0.7435 0.7648 1.7510 0.7218 1.7240 0.7524 0.7511 0.7544 1.7355 0.7431 1.7334 0.7434 1.7208 0.7461 0.7377 3.6333 0.9977 0.9867 1.0021 1.8722 0.7497 0.7123 0.7438 0.7435 0.7648 1.7510 0.7218 1.7240 0.7524 0.7511 0.7544 1.7355 0.7431 1.7334 0.7434 1.7208 0.7461 0.7377 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.9127 0.8132 0.9658 0.8694 0.1303 0.2400 0.7243 0.6148 0.4642 0.7440 0.7438 0.7116 0.7188 0.5201 0.5204 0.5203 0.2321 0.2295 0.2350 0.7434 0.7437 0.7464 0 1 0 2 0 3 0 4 2 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 -0.007309763 -782.098850673829 2.28196 -1.31837 0.96359 2.89711 -2.47080 0.42631 3.97839 -3.66260 0.31580 1.09999 2.79594 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:-.0131,-.4326,-.5088;-.8698,-1.4558,-.0769;-.7607,.4181,-1.38;.42,.2988,.5857;1.142,-.9762,-1.2092;-2.1489,1.0913,-.6967;2.4581,-.6803,-.9379;3.9714,-3.0355,.6991;-2.6706,3.5797,1.8309;-2.4166,-1.0077,1.3261;3.4887,-.4797,-.736;3.5416,.3841,-.2998;-2.9172,1.3891,-.1544;-2.6472,2.2767,.3142;3.8707,-1.1883,-.082;-3.0548,.6544,.5685;-2.2543,3.5366,.9614;-2.6457,4.2673,.4673;4.4258,-2.1967,.8452;5.3432,-2.3667,.5986;-3.1577,-.433,1.5628;-3.9459,-.9525,1.363;.9875,-1.2075,-2.1322; 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 646.9906688781 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 1.962e-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 0.015 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:-.0131,-.4326,-.5088;-.8698,-1.4558,-.0769;-.7607,.4181,-1.38;.42,.2988,.5857;1.142,-.9762,-1.2092;-2.1489,1.0913,-.6967;2.4581,-.6803,-.9379;3.9714,-3.0355,.6991;-2.6706,3.5797,1.8309;-2.4166,-1.0077,1.3261;3.4887,-.4797,-.736;3.5416,.3841,-.2998;-2.9172,1.3891,-.1544;-2.6472,2.2767,.3142;3.8707,-1.1883,-.082;-3.0548,.6544,.5685;-2.2543,3.5366,.9614;-2.6457,4.2673,.4673;4.4258,-2.1967,.8452;5.3432,-2.3667,.5986;-3.1577,-.433,1.5628;-3.9459,-.9525,1.363;.9875,-1.2075,-2.1322; 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 1611 GEPOL Volume 1055.9545 GEPOL Surface-area 805.6086 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16217282 646.99066888 -1429.15284170 -2360.73786527 931.58502357 -0.14328788 -1559.40630530 777.24413248 2.00632754 45.999971304157 45.999971304157 91.999942608315 -49.265046635054 -4.187943190511 -53.452989825564 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 -682.0154 -681.6518 -681.5908 -532.0727 -532.0237 -531.2093 -531.1910 -531.1483 -530.6495 -192.2014 -35.7510 -34.5178 -34.3325 -32.4589 -32.4463 -31.1605 -31.0805 -30.9519 -30.4030 -17.9843 -17.6819 -17.6323 -17.5650 -17.3608 -16.6897 -16.6869 -16.6814 -16.1753 -15.3742 -15.1829 -14.0613 -13.8309 -13.2408 -13.1349 -12.9388 -12.7956 -12.5790 -12.4145 -12.2419 -12.0538 -11.6262 -11.4548 -11.1643 -11.0593 -10.8906 -10.4970 3.1641 3.3347 3.8863 4.2415 4.7570 5.5290 5.9566 5.9767 6.0358 7.0057 7.8392 7.9116 8.5332 9.2963 9.6811 9.8154 10.3705 12.2479 12.7587 13.4288 14.9107 20.5726 20.9551 22.2117 22.5920 22.7150 23.0602 23.7549 24.0757 24.6109 24.7228 25.3974 25.6010 25.7213 25.9258 26.3423 26.5413 27.4172 28.0801 28.4755 28.9753 29.7166 30.4964 30.6758 31.0539 31.2572 31.5743 31.7254 31.8321 31.9533 32.2599 32.3696 32.6924 33.0185 33.5082 33.6069 33.8165 34.3823 34.6195 35.2889 35.8777 36.1761 36.4745 37.5173 38.1991 38.6708 40.5142 40.7310 42.7053 44.8733 45.4948 45.9443 46.2724 46.3638 46.4344 46.7119 47.2504 47.3124 47.4702 47.6557 47.6911 47.6959 47.8946 48.3080 48.7315 48.8667 49.1614 49.3010 49.4409 49.5983 49.8172 50.6991 51.2346 51.9218 52.3690 52.6982 53.1693 56.4968 62.3254 64.1537 64.7380 64.8118 65.3980 65.9567 67.3104 68.0837 70.6276 71.6796 71.9670 71.9975 72.6443 73.8162 76.5788 77.4714 78.4353 80.5833 82.6438 87.1718 88.6147 88.9218 270.7355 687.6747 688.0612 691.5594 693.6184 697.0707 697.3445 889.6500 890.3859 898.6034 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 0.717491 -0.406040 -0.424730 -0.395867 -0.771513 0.523420 0.548837 0.491403 0.491747 0.487783 -0.858000 0.517626 -0.880622 0.520622 0.521352 0.518545 -0.852739 0.492024 -0.853571 0.491668 -0.865393 0.489755 0.496204 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 4.2825 9.4060 9.4247 9.3959 8.7715 0.4766 0.4512 0.5086 0.5083 0.5122 8.8580 0.4824 8.8806 0.4794 0.4786 0.4815 8.8527 0.5080 8.8536 0.5083 8.8654 0.5102 0.5038 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 0.7175 -0.4060 -0.4247 -0.3959 -0.7715 0.5234 0.5488 0.4914 0.4917 0.4878 -0.8580 0.5176 -0.8806 0.5206 0.5214 0.5185 -0.8527 0.4920 -0.8536 0.4917 -0.8654 0.4898 0.4962 3.6333 0.9977 0.9867 1.0021 1.8722 0.7497 0.7123 0.7438 0.7435 0.7648 1.7510 0.7218 1.7240 0.7524 0.7511 0.7544 1.7355 0.7431 1.7335 0.7434 1.7208 0.7461 0.7377 3.6333 0.9977 0.9867 1.0021 1.8722 0.7497 0.7123 0.7438 0.7435 0.7648 1.7510 0.7218 1.7240 0.7524 0.7511 0.7544 1.7355 0.7431 1.7335 0.7434 1.7208 0.7461 0.7377 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9127 0.8133 0.9658 0.8694 0.1303 0.2399 0.7243 0.6148 0.4643 0.7441 0.7437 0.7116 0.7188 0.5200 0.5204 0.5203 0.2321 0.2296 0.2350 0.7434 0.7438 0.7464 0 1 0 2 0 3 0 4 2 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 -0.007309763 -782.098837325682 2.28196 -1.31830 0.96366 2.89711 -2.47093 0.42618 3.97839 -3.66257 0.31583 1.10001 2.79599