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:.1551,-.2202,-.2674;-.7519,-.8117,.6129;-.57,.3374,-1.3516;.8542,.7902,.3928;1.1284,-1.1981,-.7603;-2.2193,.9925,-.861;2.3944,-.8449,-1.0867;4.4369,-2.1894,.9759;-1.909,2.0524,2.3875;-4.3754,-.4712,1.582;3.4278,-.6031,-1.2977;3.4996,.3613,-1.3735;-2.9408,1.3272,-.2874;-2.4604,1.8284,.4913;3.9986,-.8911,-.4822;-3.4217,.494,.117;-1.6987,2.4962,1.5557;-.7723,2.2728,1.3895;4.786,-1.3356,.6914;5.6934,-1.5141,.4157;-4.0697,-.6867,.692;-3.3761,-1.345,.826;.7673,-1.8182,-1.4065; 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 655.5034556800 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 1.909e-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 0.016 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:.1551,-.2202,-.2674;-.7519,-.8117,.6129;-.57,.3374,-1.3516;.8542,.7902,.3928;1.1284,-1.1981,-.7603;-2.2193,.9925,-.861;2.3944,-.8449,-1.0867;4.4369,-2.1894,.9759;-1.909,2.0524,2.3875;-4.3754,-.4712,1.582;3.4278,-.6031,-1.2977;3.4996,.3613,-1.3735;-2.9408,1.3272,-.2874;-2.4604,1.8284,.4913;3.9986,-.8911,-.4822;-3.4217,.494,.117;-1.6987,2.4962,1.5557;-.7723,2.2728,1.3895;4.786,-1.3356,.6914;5.6934,-1.5141,.4157;-4.0697,-.6867,.692;-3.3761,-1.345,.826;.7673,-1.8182,-1.4065; 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 1629 GEPOL Volume 1060.3169 GEPOL Surface-area 801.2963 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16128159 655.50345568 -1437.66473727 -2376.72238360 939.05764633 -0.14716394 -1559.37985374 777.21857215 2.00635948 45.999946197133 45.999946197133 91.999892394265 -49.259591664763 -4.186610074514 -53.446201739277 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 -681.8521 -681.6379 -681.5125 -532.1498 -531.9997 -531.2616 -531.2551 -531.1753 -530.6900 -192.1321 -35.6620 -34.4194 -34.2585 -32.5664 -32.3787 -31.2175 -31.0597 -31.0227 -30.4014 -17.8260 -17.6839 -17.5760 -17.5499 -17.3420 -16.7222 -16.7014 -16.6842 -16.0875 -15.2986 -15.1177 -14.0371 -13.7659 -13.2532 -13.0500 -12.9894 -12.8470 -12.7209 -12.4824 -12.1594 -12.0181 -11.5539 -11.3689 -11.0584 -11.0483 -11.0162 -10.5059 2.9234 3.2760 3.9077 4.2471 4.7411 5.2334 5.7271 5.9583 5.9838 7.4730 7.9227 7.9438 8.3730 9.1349 9.4718 9.7037 10.5041 12.5008 12.6284 13.6044 15.0118 20.5248 20.9242 21.6156 22.5024 22.9329 23.0722 23.4114 24.0386 24.6837 24.8566 25.4496 25.6630 25.9602 26.0178 26.3044 26.8206 27.5357 27.7717 28.3226 28.8177 29.5967 30.0596 30.4650 30.9086 31.2726 31.4310 31.5725 31.9314 32.1199 32.2365 32.7062 32.9125 33.0124 33.7014 33.8379 33.9434 34.6637 35.3456 35.5997 35.9768 36.2323 36.9431 37.1154 37.7578 39.0749 40.2857 40.5519 42.0924 44.9976 45.6942 46.0246 46.1325 46.5081 46.5482 46.6837 47.1242 47.2717 47.2857 47.5130 47.6298 47.6996 47.9515 48.3192 48.6757 48.7941 48.9846 49.0999 49.2078 49.4673 49.8533 50.2804 51.5502 51.8486 52.5503 52.9823 53.1666 56.6845 62.2449 64.6684 64.7222 64.7586 65.2719 66.2732 67.2523 68.1471 69.2718 70.5644 71.9538 72.0229 72.2466 73.6543 76.3523 76.3710 78.3381 80.6471 82.6936 87.3700 88.7443 88.9941 270.7947 687.3056 688.0795 691.4725 693.7077 696.9663 697.3322 889.7848 890.6433 899.0115 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 0.708160 -0.402869 -0.419958 -0.404903 -0.775524 0.518803 0.547179 0.491036 0.491438 0.492668 -0.860692 0.516003 -0.865977 0.520613 0.518690 0.520408 -0.856306 0.491528 -0.854178 0.491285 -0.852944 0.489116 0.496422 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 4.2918 9.4029 9.4200 9.4049 8.7755 0.4812 0.4528 0.5090 0.5086 0.5073 8.8607 0.4840 8.8660 0.4794 0.4813 0.4796 8.8563 0.5085 8.8542 0.5087 8.8529 0.5109 0.5036 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 0.7082 -0.4029 -0.4200 -0.4049 -0.7755 0.5188 0.5472 0.4910 0.4914 0.4927 -0.8607 0.5160 -0.8660 0.5206 0.5187 0.5204 -0.8563 0.4915 -0.8542 0.4913 -0.8529 0.4891 0.4964 3.6541 0.9965 0.9915 0.9911 1.8702 0.7500 0.7123 0.7441 0.7442 0.7427 1.7464 0.7233 1.7456 0.7512 0.7534 0.7528 1.7345 0.7547 1.7314 0.7440 1.7362 0.7508 0.7360 3.6541 0.9965 0.9915 0.9911 1.8702 0.7500 0.7123 0.7441 0.7442 0.7427 1.7464 0.7233 1.7456 0.7512 0.7534 0.7528 1.7345 0.7547 1.7314 0.7440 1.7362 0.7508 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 0.9497 0.8505 0.9246 0.8499 0.1007 0.2551 0.7253 0.6462 0.4499 0.7443 0.7442 0.7431 0.7202 0.5256 0.5185 0.5161 0.2328 0.2268 0.2346 0.7240 0.7441 0.7390 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 -0.007646899 -782.099133045682 2.18515 -0.39827 1.78688 -1.25804 -0.24506 -1.50311 3.17220 -2.00918 1.16302 2.60861 6.63057 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:.1542,-.2249,-.2658;-.75,-.8216,.6137;-.5733,.3327,-1.3498;.8495,.7881,.3944;1.1303,-1.1995,-.7591;-2.2183,.996,-.8576;2.3947,-.8405,-1.0815;4.4413,-2.1861,.9771;-1.9128,2.0553,2.3885;-4.3751,-.4699,1.5794;3.4271,-.6032,-1.2992;3.502,.3605,-1.372;-2.9414,1.331,-.2871;-2.4626,1.8304,.493;4.006,-.8995,-.4925;-3.422,.4966,.1155;-1.7027,2.4991,1.557;-.7768,2.277,1.3918;4.7883,-1.3334,.6882;5.695,-1.5147,.4133;-4.0698,-.6847,.6891;-3.3771,-1.3437,.822;.7702,-1.8215,-1.4029; 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 655.3362160699 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 1.897e-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 0.012 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:.1542,-.2249,-.2658;-.75,-.8216,.6137;-.5733,.3327,-1.3498;.8495,.7881,.3944;1.1303,-1.1995,-.7591;-2.2183,.996,-.8576;2.3947,-.8405,-1.0815;4.4413,-2.1861,.9771;-1.9128,2.0553,2.3885;-4.3751,-.4699,1.5794;3.4271,-.6032,-1.2992;3.502,.3605,-1.372;-2.9414,1.331,-.2871;-2.4626,1.8304,.493;4.006,-.8995,-.4925;-3.422,.4966,.1155;-1.7027,2.4991,1.557;-.7768,2.277,1.3918;4.7883,-1.3334,.6882;5.695,-1.5147,.4133;-4.0698,-.6847,.6891;-3.3771,-1.3437,.822;.7702,-1.8215,-1.4029; 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 1629 GEPOL Volume 1060.4237 GEPOL Surface-area 801.5746 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16124102 655.33621607 -1437.49745709 -2376.38678766 938.88933057 -0.14730550 -1559.38957051 777.22832949 2.00634680 45.999944062887 45.999944062887 91.999888125775 -49.260923895302 -4.186685384499 -53.447609279800 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 -681.8543 -681.6347 -681.5126 -532.1507 -531.9947 -531.2588 -531.2530 -531.1778 -530.6846 -192.1340 -35.6578 -34.4144 -34.2599 -32.5740 -32.3825 -31.2227 -31.0694 -31.0283 -30.4071 -17.8274 -17.6862 -17.5824 -17.5601 -17.3465 -16.7243 -16.7080 -16.6803 -16.0859 -15.2968 -15.1155 -14.0376 -13.7713 -13.2556 -13.0506 -12.9885 -12.8525 -12.7212 -12.4786 -12.1606 -12.0172 -11.5542 -11.3708 -11.0604 -11.0515 -11.0182 -10.5066 2.9247 3.2796 3.9099 4.2522 4.7481 5.2389 5.7298 5.9617 5.9860 7.4779 7.9297 7.9431 8.3760 9.1348 9.4694 9.7065 10.5313 12.4968 12.6180 13.6116 15.0018 20.5133 20.9122 21.6108 22.4931 22.9521 23.0726 23.4158 24.0364 24.6834 24.8573 25.4388 25.6641 25.9660 26.0214 26.3178 26.8298 27.5434 27.7932 28.3377 28.8064 29.5941 30.0666 30.4606 30.9135 31.2759 31.4275 31.5763 31.9281 32.1423 32.2383 32.7092 32.9052 32.9984 33.6842 33.8338 33.9479 34.6556 35.3526 35.6009 35.9778 36.2376 36.9348 37.1226 37.7502 39.0535 40.2726 40.5801 42.1104 44.9970 45.6937 46.0145 46.1292 46.4959 46.5537 46.6719 47.1245 47.2683 47.2827 47.4963 47.6282 47.6982 47.9558 48.3250 48.6783 48.7829 48.9957 49.1012 49.2049 49.4752 49.8551 50.2787 51.5516 51.8460 52.5381 52.9994 53.1598 56.6713 62.2416 64.6791 64.7455 64.7714 65.2803 66.2630 67.2543 68.1501 69.2946 70.5832 71.9666 72.0304 72.2668 73.6621 76.3787 76.3972 78.3586 80.7065 82.6836 87.3549 88.7501 88.9678 270.7751 687.3147 688.1005 691.4796 693.6975 696.9808 697.3558 889.7695 890.6394 898.9949 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 0.708575 -0.402643 -0.420607 -0.404923 -0.775560 0.518668 0.547607 0.490947 0.491473 0.492679 -0.860969 0.515918 -0.865923 0.520582 0.518700 0.520393 -0.856211 0.491409 -0.853980 0.491211 -0.852933 0.489106 0.496481 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 4.2914 9.4026 9.4206 9.4049 8.7756 0.4813 0.4524 0.5091 0.5085 0.5073 8.8610 0.4841 8.8659 0.4794 0.4813 0.4796 8.8562 0.5086 8.8540 0.5088 8.8529 0.5109 0.5035 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 0.7086 -0.4026 -0.4206 -0.4049 -0.7756 0.5187 0.5476 0.4909 0.4915 0.4927 -0.8610 0.5159 -0.8659 0.5206 0.5187 0.5204 -0.8562 0.4914 -0.8540 0.4912 -0.8529 0.4891 0.4965 3.6535 0.9969 0.9907 0.9911 1.8699 0.7502 0.7117 0.7442 0.7442 0.7427 1.7458 0.7234 1.7456 0.7513 0.7536 0.7527 1.7345 0.7547 1.7320 0.7440 1.7362 0.7509 0.7359 3.6535 0.9969 0.9907 0.9911 1.8699 0.7502 0.7117 0.7442 0.7442 0.7427 1.7458 0.7234 1.7456 0.7513 0.7536 0.7527 1.7345 0.7547 1.7320 0.7440 1.7362 0.7509 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 0.9503 0.8494 0.9248 0.8501 0.1010 0.2548 0.7253 0.6461 0.4496 0.7444 0.7442 0.7431 0.7203 0.5254 0.5186 0.5162 0.2328 0.2272 0.2345 0.7243 0.7443 0.7390 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 -0.007642119 -782.099166594218 2.20651 -0.40368 1.80283 -1.21699 -0.28100 -1.49799 3.16531 -1.99470 1.17061 2.62002 6.65956 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:.1546,-.2327,-.2627;-.7447,-.836,.6172;-.5785,.3242,-1.3458;.8455,.7846,.3955;1.1335,-1.2027,-.7588;-2.2158,1.0013,-.8514;2.397,-.8467,-1.0844;4.4563,-2.1858,.9748;-1.9232,2.0606,2.3913;-4.3756,-.4683,1.5727;3.4291,-.6046,-1.2951;3.4978,.358,-1.3765;-2.9426,1.3381,-.2874;-2.4674,1.8381,.4938;4.0054,-.8921,-.4842;-3.4225,.5029,.1145;-1.7126,2.5051,1.5609;-.7868,2.2852,1.3981;4.8007,-1.3331,.6842;5.7026,-1.5202,.3981;-4.07,-.6811,.6821;-3.3781,-1.341,.8131;.7717,-1.8303,-1.3946; 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 654.8636758749 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 1.902e-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 0.016 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:.1546,-.2327,-.2627;-.7447,-.836,.6172;-.5785,.3242,-1.3458;.8455,.7846,.3955;1.1335,-1.2027,-.7588;-2.2158,1.0013,-.8514;2.397,-.8467,-1.0844;4.4563,-2.1858,.9748;-1.9232,2.0606,2.3913;-4.3756,-.4683,1.5727;3.4291,-.6046,-1.2951;3.4978,.358,-1.3765;-2.9426,1.3381,-.2874;-2.4674,1.8381,.4938;4.0054,-.8921,-.4842;-3.4225,.5029,.1145;-1.7126,2.5051,1.5609;-.7868,2.2852,1.3981;4.8007,-1.3331,.6842;5.7026,-1.5202,.3981;-4.07,-.6811,.6821;-3.3781,-1.341,.8131;.7717,-1.8303,-1.3946; 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 1622 GEPOL Volume 1060.3758 GEPOL Surface-area 802.1191 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16114416 654.86367587 -1437.02482003 -2375.43460589 938.40978586 -0.14748283 -1559.40031527 777.23917111 2.00633264 45.999941873130 45.999941873130 91.999883746259 -49.262352051124 -4.186727275842 -53.449079326966 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 -681.8428 -681.6325 -681.5165 -532.1475 -531.9924 -531.2583 -531.2533 -531.1799 -530.6844 -192.1366 -35.6482 -34.4007 -34.2628 -32.5810 -32.3919 -31.2301 -31.0798 -31.0351 -30.4165 -17.8308 -17.6877 -17.5890 -17.5796 -17.3474 -16.7285 -16.7163 -16.6699 -16.0812 -15.2916 -15.1113 -14.0370 -13.7780 -13.2546 -13.0503 -12.9840 -12.8634 -12.7214 -12.4856 -12.1596 -12.0130 -11.5532 -11.3731 -11.0617 -11.0526 -11.0204 -10.5079 2.9239 3.2853 3.9101 4.2557 4.7553 5.2474 5.7304 5.9634 5.9870 7.4782 7.9304 7.9486 8.3832 9.1519 9.4796 9.7118 10.5202 12.4866 12.6144 13.6042 14.9864 20.4961 20.8973 21.6053 22.5070 22.9385 23.0587 23.4139 24.0346 24.6614 24.8559 25.4519 25.6641 25.9712 26.0242 26.3547 26.8403 27.5525 27.8153 28.3646 28.8022 29.5865 30.0667 30.4816 30.9217 31.2935 31.4286 31.5918 31.9298 32.1260 32.2569 32.6961 32.8726 32.9751 33.6610 33.8327 33.9561 34.6477 35.3474 35.5866 35.9386 36.2516 36.9268 37.1182 37.7335 39.0483 40.2421 40.6288 42.1561 44.9913 45.6951 46.0057 46.1222 46.4862 46.5608 46.6676 47.1221 47.2635 47.2736 47.4956 47.6242 47.7033 47.9462 48.3207 48.6797 48.7598 48.9716 49.0991 49.1877 49.4631 49.8515 50.2809 51.5518 51.8281 52.5411 53.0001 53.1381 56.6479 62.2335 64.6891 64.7483 64.7826 65.3009 66.2479 67.2286 68.1890 69.3265 70.5808 71.9810 72.0368 72.2895 73.6569 76.4240 76.4511 78.3865 80.7744 82.6819 87.3218 88.7599 88.9218 270.7482 687.3244 688.0956 691.4815 693.7124 696.9987 697.3393 889.7505 890.6291 898.9608 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 0.709223 -0.402393 -0.421856 -0.404827 -0.775350 0.518376 0.547548 0.490875 0.491532 0.492711 -0.860933 0.515891 -0.865882 0.520507 0.518982 0.520273 -0.855975 0.491286 -0.853904 0.491150 -0.852897 0.489119 0.496543 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 4.2908 9.4024 9.4219 9.4048 8.7754 0.4816 0.4525 0.5091 0.5085 0.5073 8.8609 0.4841 8.8659 0.4795 0.4810 0.4797 8.8560 0.5087 8.8539 0.5088 8.8529 0.5109 0.5035 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 0.7092 -0.4024 -0.4219 -0.4048 -0.7754 0.5184 0.5475 0.4909 0.4915 0.4927 -0.8609 0.5159 -0.8659 0.5205 0.5190 0.5203 -0.8560 0.4913 -0.8539 0.4912 -0.8529 0.4891 0.4965 3.6524 0.9972 0.9890 0.9912 1.8700 0.7507 0.7119 0.7441 0.7441 0.7427 1.7457 0.7234 1.7455 0.7513 0.7533 0.7528 1.7347 0.7545 1.7320 0.7440 1.7362 0.7509 0.7358 3.6524 0.9972 0.9890 0.9912 1.8700 0.7507 0.7119 0.7441 0.7441 0.7427 1.7457 0.7234 1.7455 0.7513 0.7533 0.7528 1.7347 0.7545 1.7320 0.7440 1.7362 0.7509 0.7358 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9508 0.8469 0.9259 0.8506 0.1018 0.2546 0.7252 0.6459 0.4500 0.7446 0.7442 0.7430 0.7203 0.5252 0.5189 0.5163 0.2328 0.2269 0.2346 0.7251 0.7444 0.7390 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 -0.007630533 -782.099251676864 2.20543 -0.41016 1.79527 -1.14780 -0.33639 -1.48418 3.13988 -1.97248 1.16740 2.60549 6.62264 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:.1546,-.2343,-.2603;-.7458,-.836,.6193;-.5781,.322,-1.3442;.8455,.7832,.3972;1.1334,-1.2041,-.7562;-2.2138,1.0027,-.8509;2.397,-.8477,-1.0828;4.4613,-2.1861,.9731;-1.9287,2.0635,2.3936;-4.3758,-.4677,1.5701;3.4285,-.6051,-1.2963;3.4976,.358,-1.3755;-2.9423,1.3392,-.2883;-2.4695,1.8397,.4944;4.0085,-.8956,-.4889;-3.4226,.5034,.1121;-1.7172,2.5077,1.5629;-.7905,2.2885,1.4013;4.8047,-1.3335,.6802;5.7075,-1.5197,.3956;-4.0704,-.6804,.6794;-3.3783,-1.3403,.8101;.7711,-1.8338,-1.3904; 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 654.7187585530 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 1.902e-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 0.013 sec Total time needed 0.020 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:.1546,-.2343,-.2603;-.7458,-.836,.6193;-.5781,.322,-1.3442;.8455,.7832,.3972;1.1334,-1.2041,-.7562;-2.2138,1.0027,-.8509;2.397,-.8477,-1.0828;4.4613,-2.1861,.9731;-1.9287,2.0635,2.3936;-4.3758,-.4677,1.5701;3.4285,-.6051,-1.2963;3.4976,.358,-1.3755;-2.9423,1.3392,-.2883;-2.4695,1.8397,.4944;4.0085,-.8956,-.4889;-3.4226,.5034,.1121;-1.7172,2.5077,1.5629;-.7905,2.2885,1.4013;4.8047,-1.3335,.6802;5.7075,-1.5197,.3956;-4.0704,-.6804,.6794;-3.3783,-1.3403,.8101;.7711,-1.8338,-1.3904; 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 1060.5458 GEPOL Surface-area 802.2827 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16113706 654.71875855 -1436.87989561 -2375.15473919 938.27484358 -0.14749560 -1559.39201914 777.23088208 2.00634336 45.999941155502 45.999941155502 91.999882311004 -49.261464210532 -4.186656063442 -53.448120273974 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 -681.8413 -681.6310 -681.5179 -532.1446 -531.9886 -531.2560 -531.2527 -531.1776 -530.6815 -192.1354 -35.6479 -34.3988 -34.2637 -32.5746 -32.3852 -31.2262 -31.0743 -31.0307 -30.4110 -17.8271 -17.6836 -17.5854 -17.5752 -17.3438 -16.7277 -16.7110 -16.6652 -16.0797 -15.2912 -15.1105 -14.0349 -13.7755 -13.2520 -13.0483 -12.9811 -12.8613 -12.7208 -12.4801 -12.1585 -12.0117 -11.5524 -11.3712 -11.0599 -11.0509 -11.0181 -10.5064 2.9218 3.2838 3.9073 4.2531 4.7531 5.2460 5.7272 5.9612 5.9846 7.4767 7.9300 7.9468 8.3799 9.1511 9.4786 9.7099 10.5218 12.4811 12.6170 13.6085 14.9886 20.4978 20.8984 21.6089 22.5055 22.9461 23.0576 23.4154 24.0337 24.6630 24.8546 25.4481 25.6652 25.9683 26.0204 26.3514 26.8385 27.5522 27.8137 28.3636 28.7947 29.5790 30.0655 30.4766 30.9206 31.2884 31.4246 31.5926 31.9310 32.1340 32.2582 32.6942 32.8678 32.9745 33.6595 33.8297 33.9577 34.6464 35.3477 35.5863 35.9368 36.2540 36.9298 37.1167 37.7392 39.0336 40.2163 40.6422 42.1605 44.9936 45.7016 46.0129 46.1266 46.4889 46.5632 46.6711 47.1252 47.2666 47.2795 47.4969 47.6247 47.7063 47.9473 48.3223 48.6810 48.7607 48.9771 49.0984 49.1811 49.4648 49.8538 50.2779 51.5524 51.8287 52.5375 53.0030 53.1418 56.6455 62.2398 64.6822 64.7472 64.7727 65.3063 66.2432 67.2201 68.1726 69.3257 70.5839 71.9745 72.0244 72.2768 73.6477 76.4173 76.4509 78.3804 80.7647 82.6864 87.3171 88.7607 88.9306 270.7503 687.3214 688.0971 691.4762 693.7088 696.9980 697.3374 889.7508 890.6359 898.9588 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 0.708976 -0.402233 -0.422055 -0.404753 -0.775212 0.518349 0.547597 0.490861 0.491529 0.492699 -0.860943 0.515938 -0.865991 0.520495 0.518971 0.520219 -0.855787 0.491274 -0.853852 0.491089 -0.852882 0.489136 0.496575 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 4.2910 9.4022 9.4221 9.4048 8.7752 0.4817 0.4524 0.5091 0.5085 0.5073 8.8609 0.4841 8.8660 0.4795 0.4810 0.4798 8.8558 0.5087 8.8539 0.5089 8.8529 0.5109 0.5034 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 0.7090 -0.4022 -0.4221 -0.4048 -0.7752 0.5183 0.5476 0.4909 0.4915 0.4927 -0.8609 0.5159 -0.8660 0.5205 0.5190 0.5202 -0.8558 0.4913 -0.8539 0.4911 -0.8529 0.4891 0.4966 3.6527 0.9974 0.9886 0.9912 1.8703 0.7508 0.7118 0.7442 0.7441 0.7427 1.7457 0.7233 1.7454 0.7513 0.7533 0.7528 1.7349 0.7544 1.7321 0.7440 1.7363 0.7509 0.7358 3.6527 0.9974 0.9886 0.9912 1.8703 0.7508 0.7118 0.7442 0.7441 0.7427 1.7457 0.7233 1.7454 0.7513 0.7533 0.7528 1.7349 0.7544 1.7321 0.7440 1.7363 0.7509 0.7358 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.9510 0.8464 0.9263 0.8509 0.1021 0.2545 0.7252 0.6457 0.4500 0.7446 0.7442 0.7430 0.7202 0.5252 0.5189 0.5163 0.2328 0.2269 0.2346 0.7254 0.7445 0.7389 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 -0.007626877 -782.099267830530 2.20984 -0.40879 1.80105 -1.13813 -0.34573 -1.48386 3.12695 -1.95665 1.17030 2.61060 6.63562 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:.1546,-.2343,-.2603;-.7458,-.836,.6193;-.5781,.322,-1.3442;.8455,.7832,.3972;1.1334,-1.2041,-.7562;-2.2138,1.0027,-.8509;2.397,-.8477,-1.0828;4.4613,-2.1861,.9731;-1.9287,2.0635,2.3936;-4.3758,-.4677,1.5701;3.4285,-.6051,-1.2963;3.4976,.358,-1.3755;-2.9423,1.3392,-.2883;-2.4695,1.8397,.4944;4.0085,-.8956,-.4889;-3.4226,.5034,.1121;-1.7172,2.5077,1.5629;-.7905,2.2885,1.4013;4.8047,-1.3335,.6802;5.7075,-1.5197,.3956;-4.0704,-.6804,.6794;-3.3783,-1.3403,.8101;.7711,-1.8338,-1.3904; 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 654.7187585530 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 1.902e-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 0.010 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:.1546,-.2343,-.2603;-.7458,-.836,.6193;-.5781,.322,-1.3442;.8455,.7832,.3972;1.1334,-1.2041,-.7562;-2.2138,1.0027,-.8509;2.397,-.8477,-1.0828;4.4613,-2.1861,.9731;-1.9287,2.0635,2.3936;-4.3758,-.4677,1.5701;3.4285,-.6051,-1.2963;3.4976,.358,-1.3755;-2.9423,1.3392,-.2883;-2.4695,1.8397,.4944;4.0085,-.8956,-.4889;-3.4226,.5034,.1121;-1.7172,2.5077,1.5629;-.7905,2.2885,1.4013;4.8047,-1.3335,.6802;5.7075,-1.5197,.3956;-4.0704,-.6804,.6794;-3.3783,-1.3403,.8101;.7711,-1.8338,-1.3904; 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 1060.5458 GEPOL Surface-area 802.2827 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16116067 654.71875855 -1436.87991922 -2375.15609422 938.27617500 -0.14749571 -1559.39354378 777.23238312 2.00634145 45.999941155114 45.999941155114 91.999882310228 -49.261507401893 -4.186657538215 -53.448164940108 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 -681.8409 -681.6311 -681.5170 -532.1471 -531.9918 -531.2599 -531.2534 -531.1805 -530.6842 -192.1347 -35.6476 -34.3985 -34.2634 -32.5757 -32.3866 -31.2272 -31.0755 -31.0318 -30.4122 -17.8278 -17.6844 -17.5864 -17.5764 -17.3444 -16.7280 -16.7124 -16.6662 -16.0798 -15.2909 -15.1105 -14.0354 -13.7762 -13.2527 -13.0489 -12.9813 -12.8618 -12.7209 -12.4811 -12.1583 -12.0117 -11.5521 -11.3719 -11.0609 -11.0517 -11.0194 -10.5073 2.9214 3.2832 3.9069 4.2525 4.7526 5.2456 5.7270 5.9608 5.9841 7.4766 7.9298 7.9463 8.3795 9.1508 9.4783 9.7094 10.5213 12.4813 12.6169 13.6086 14.9889 20.4974 20.8978 21.6084 22.5051 22.9456 23.0569 23.4148 24.0332 24.6624 24.8541 25.4474 25.6648 25.9676 26.0197 26.3508 26.8381 27.5517 27.8131 28.3630 28.7941 29.5783 30.0651 30.4763 30.9201 31.2877 31.4240 31.5920 31.9304 32.1334 32.2575 32.6940 32.8675 32.9742 33.6594 33.8297 33.9576 34.6465 35.3472 35.5862 35.9364 36.2540 36.9298 37.1167 37.7394 39.0333 40.2160 40.6418 42.1603 44.9934 45.7015 46.0125 46.1260 46.4883 46.5623 46.6706 47.1245 47.2659 47.2784 47.4959 47.6245 47.7054 47.9466 48.3215 48.6801 48.7606 48.9765 49.0980 49.1805 49.4642 49.8530 50.2772 51.5519 51.8281 52.5370 53.0026 53.1415 56.6455 62.2397 64.6816 64.7464 64.7720 65.3062 66.2433 67.2199 68.1718 69.3251 70.5839 71.9739 72.0235 72.2759 73.6473 76.4166 76.4499 78.3797 80.7635 82.6861 87.3174 88.7610 88.9309 270.7508 687.3194 688.0945 691.4741 693.7064 696.9958 697.3348 889.7512 890.6363 898.9592 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 0.708999 -0.402227 -0.422055 -0.404753 -0.775248 0.518355 0.547604 0.490873 0.491555 0.492702 -0.860975 0.515955 -0.866025 0.520510 0.518992 0.520230 -0.855830 0.491284 -0.853886 0.491101 -0.852889 0.489141 0.496587 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 4.2910 9.4022 9.4221 9.4048 8.7752 0.4816 0.4524 0.5091 0.5084 0.5073 8.8610 0.4840 8.8660 0.4795 0.4810 0.4798 8.8558 0.5087 8.8539 0.5089 8.8529 0.5109 0.5034 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 0.7090 -0.4022 -0.4221 -0.4048 -0.7752 0.5184 0.5476 0.4909 0.4916 0.4927 -0.8610 0.5160 -0.8660 0.5205 0.5190 0.5202 -0.8558 0.4913 -0.8539 0.4911 -0.8529 0.4891 0.4966 3.6526 0.9975 0.9886 0.9912 1.8702 0.7508 0.7118 0.7442 0.7441 0.7427 1.7457 0.7233 1.7453 0.7513 0.7533 0.7528 1.7349 0.7544 1.7321 0.7440 1.7363 0.7509 0.7358 3.6526 0.9975 0.9886 0.9912 1.8702 0.7508 0.7118 0.7442 0.7441 0.7427 1.7457 0.7233 1.7453 0.7513 0.7533 0.7528 1.7349 0.7544 1.7321 0.7440 1.7363 0.7509 0.7358 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9510 0.8463 0.9263 0.8509 0.1021 0.2545 0.7252 0.6457 0.4500 0.7446 0.7442 0.7430 0.7202 0.5252 0.5189 0.5163 0.2328 0.2269 0.2346 0.7254 0.7445 0.7389 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 -0.007626877 -782.099291435732 2.20984 -0.40880 1.80104 -1.13813 -0.34572 -1.48384 3.12695 -1.95659 1.17036 2.61061 6.63564