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:.1898,-.8197,.6603;-.3381,-.9487,-.648;-.8418,-.9151,1.5931;1.0975,-1.8549,.8726;.8381,.5029,.7304;-1.7149,.0775,-1.0795;1.9565,.7678,-.1464;2.8294,-1.6179,-2.2889;-1.3988,2.9186,.7795;-3.467,-.3241,1.4387;2.7626,.9066,-.8008;3.5007,1.2865,-.2993;-2.3885,.7922,-1.0285;-1.8604,1.6037,-.6208;3.0527,-.0478,-1.1284;-3.0794,.4788,-.3216;-.9745,2.5803,-.0174;-.26,1.9975,.3035;3.3783,-1.3967,-1.5258;3.0455,-1.964,-.818;-4.0221,.0159,.7309;-4.4865,-.7541,.3856;1.1297,.7182,1.626; 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 683.4375896704 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 1.926e-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 0.014 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:.1898,-.8197,.6603;-.3381,-.9487,-.648;-.8418,-.9151,1.5931;1.0975,-1.8549,.8726;.8381,.5029,.7304;-1.7149,.0775,-1.0795;1.9565,.7678,-.1464;2.8294,-1.6179,-2.2889;-1.3988,2.9186,.7795;-3.467,-.3241,1.4387;2.7626,.9066,-.8008;3.5007,1.2865,-.2993;-2.3885,.7922,-1.0285;-1.8604,1.6037,-.6208;3.0527,-.0478,-1.1284;-3.0794,.4788,-.3216;-.9745,2.5803,-.0174;-.26,1.9975,.3035;3.3783,-1.3967,-1.5258;3.0455,-1.964,-.818;-4.0221,.0159,.7309;-4.4865,-.7541,.3856;1.1297,.7182,1.626; 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 1613 GEPOL Volume 1054.0667 GEPOL Surface-area 783.9625 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16788641 683.43758967 -1465.60547608 -2430.80014426 965.19466818 -0.15724841 -1559.38865314 777.22076674 2.00636514 46.000039568567 46.000039568567 92.000079137134 -49.258355357352 -4.188978808165 -53.447334165517 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 -681.9839 -681.5962 -681.5936 -532.2139 -532.1022 -531.3447 -531.1890 -531.0402 -530.8810 -192.2087 -35.7404 -34.5107 -34.2970 -32.6154 -32.5302 -31.2227 -31.1499 -30.9146 -30.4552 -17.8251 -17.8078 -17.6685 -17.5755 -17.2609 -16.7956 -16.7471 -16.6377 -16.0634 -15.3092 -15.2758 -13.8964 -13.7988 -13.3627 -13.0633 -13.0090 -12.9266 -12.8495 -12.7783 -12.1941 -12.1170 -11.6113 -11.4681 -11.1249 -11.0411 -10.8689 -10.5553 2.8288 3.2758 3.9406 4.4303 4.9140 5.3816 5.7762 5.8352 7.0558 7.3748 7.6616 8.2635 8.5484 8.7045 9.5090 9.6548 10.5702 11.9116 12.9236 13.5869 14.7597 20.4051 21.4561 21.6256 22.2139 22.7660 23.4467 23.6545 24.0549 24.4902 24.6747 25.5759 25.9160 25.9912 26.3179 26.9229 27.0442 27.6531 27.8195 28.8315 28.9267 29.6907 30.3109 30.4640 30.7594 31.0502 31.5181 31.7975 31.9513 32.0230 32.5615 32.7353 33.0400 33.1628 33.8325 34.1069 34.2968 35.0529 35.3994 35.9923 36.4821 36.9468 37.0657 37.8257 38.6999 39.2400 39.8256 40.4731 42.4018 44.8302 45.9731 45.9951 46.2494 46.3397 46.5446 46.7974 46.8926 47.3382 47.4581 47.5257 47.6106 47.7888 47.8690 48.1655 48.3911 48.6986 48.9428 49.0801 49.1136 49.2165 49.5910 50.0449 51.6299 52.0300 52.8353 52.9173 55.0732 56.4497 61.6695 64.5315 64.7963 65.6660 66.5353 66.6826 67.8214 68.3610 69.6349 70.6765 71.8586 72.1630 72.7319 72.9282 76.0687 76.5503 78.1072 79.3697 83.9286 87.5652 88.7866 89.0008 270.4404 687.7071 688.4155 692.0999 694.3271 696.9156 696.9799 890.0836 891.3978 899.0396 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 0.717866 -0.415741 -0.398972 -0.396103 -0.779875 0.515562 0.541316 0.494858 0.486076 0.487013 -0.851488 0.520805 -0.868175 0.516847 0.524670 0.517425 -0.879760 0.492218 -0.851228 0.490933 -0.854343 0.491389 0.498707 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 4.2821 9.4157 9.3990 9.3961 8.7799 0.4844 0.4587 0.5051 0.5139 0.5130 8.8515 0.4792 8.8682 0.4832 0.4753 0.4826 8.8798 0.5078 8.8512 0.5091 8.8543 0.5086 0.5013 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 0.7179 -0.4157 -0.3990 -0.3961 -0.7799 0.5156 0.5413 0.4949 0.4861 0.4870 -0.8515 0.5208 -0.8682 0.5168 0.5247 0.5174 -0.8798 0.4922 -0.8512 0.4909 -0.8543 0.4914 0.4987 3.6377 0.9944 1.0031 1.0064 1.8905 0.7553 0.7242 0.7405 0.7500 0.7534 1.7612 0.7191 1.7419 0.7546 0.7445 0.7567 1.7083 0.7710 1.7424 0.7519 1.7331 0.7438 0.7330 3.6377 0.9944 1.0031 1.0064 1.8905 0.7553 0.7242 0.7405 0.7500 0.7534 1.7612 0.7191 1.7419 0.7546 0.7445 0.7567 1.7083 0.7710 1.7424 0.7519 1.7331 0.7438 0.7330 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8442 0.9573 0.9569 0.7954 0.1107 0.2263 0.7249 0.6409 0.4928 0.7410 0.7497 0.7400 0.7167 0.5042 0.5078 0.5271 0.2499 0.2406 0.2290 0.6706 0.7324 0.7444 0 1 0 2 0 3 0 4 1 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 -0.008489030 -782.102113346884 -0.44403 1.29376 0.84972 9.92299 -8.34897 1.57401 -4.68728 4.78318 0.09590 1.79130 4.55312 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:.1907,-.823,.6627;-.3404,-.9485,-.6449;-.8361,-.9249,1.5992;1.1026,-1.8572,.8665;.8357,.5023,.7351;-1.7169,.0791,-1.0794;1.9554,.7644,-.1448;2.8405,-1.6223,-2.2924;-1.4026,2.9223,.7768;-3.4732,-.321,1.4432;2.758,.9049,-.8036;3.4948,1.2907,-.3046;-2.3886,.7953,-1.029;-1.8587,1.6072,-.6234;3.0525,-.0487,-1.1275;-3.0795,.4831,-.3213;-.9756,2.583,-.0191;-.2619,2.0003,.3052;3.3823,-1.3961,-1.5255;3.0522,-1.967,-.8194;-4.0225,.0182,.7262;-4.4901,-.7544,.387;1.13,.7157,1.6304; 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 683.0890314955 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 1.932e-02 Time for diagonalization 0.018 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.055 sec Total time needed 0.074 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:.1907,-.823,.6627;-.3404,-.9485,-.6449;-.8361,-.9249,1.5992;1.1026,-1.8572,.8665;.8357,.5023,.7351;-1.7169,.0791,-1.0794;1.9554,.7644,-.1448;2.8405,-1.6223,-2.2924;-1.4026,2.9223,.7768;-3.4732,-.321,1.4432;2.758,.9049,-.8036;3.4948,1.2907,-.3046;-2.3886,.7953,-1.029;-1.8587,1.6072,-.6234;3.0525,-.0487,-1.1275;-3.0795,.4831,-.3213;-.9756,2.583,-.0191;-.2619,2.0003,.3052;3.3823,-1.3961,-1.5255;3.0522,-1.967,-.8194;-4.0225,.0182,.7262;-4.4901,-.7544,.387;1.13,.7157,1.6304; 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 1620 GEPOL Volume 1054.1438 GEPOL Surface-area 784.5467 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -782.16785720 683.08903150 -1465.25688869 -2430.14639619 964.88950750 -0.15713598 -1559.37231383 777.20445663 2.00638622 46.000043081186 46.000043081186 92.000086162373 -49.256427040409 -4.188791747908 -53.445218788317 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 -681.9788 -681.6012 -681.5891 -532.2210 -532.0872 -531.3408 -531.1940 -531.0470 -530.8724 -192.2099 -35.7360 -34.5076 -34.2956 -32.6194 -32.5215 -31.2164 -31.1281 -30.9045 -30.4439 -17.8136 -17.8070 -17.6700 -17.5776 -17.2558 -16.7961 -16.7059 -16.6306 -16.0574 -15.3069 -15.2707 -13.8951 -13.7978 -13.3636 -13.0580 -13.0055 -12.9233 -12.8446 -12.7732 -12.1927 -12.1149 -11.6098 -11.4634 -11.1231 -11.0339 -10.8662 -10.5527 2.8278 3.2690 3.9328 4.4257 4.9097 5.3779 5.7684 5.8240 7.0440 7.3669 7.6600 8.2530 8.5292 8.7108 9.5144 9.6746 10.5650 11.8918 12.9214 13.5728 14.7529 20.4029 21.4578 21.6159 22.2273 22.7566 23.4437 23.6635 24.0590 24.4769 24.6701 25.5805 25.9163 25.9821 26.3159 26.9217 27.0414 27.6382 27.8023 28.8158 28.9279 29.6811 30.3211 30.4604 30.7622 31.0522 31.5226 31.7978 31.9478 32.0164 32.5408 32.7342 33.0360 33.1608 33.8282 34.0928 34.3000 35.0533 35.3968 35.9770 36.4809 36.9308 37.0136 37.8001 38.6881 39.2606 39.8115 40.4423 42.3921 44.8250 45.9748 45.9868 46.2483 46.3311 46.5435 46.8014 46.8973 47.3408 47.4670 47.5302 47.6253 47.7945 47.8680 48.1668 48.3877 48.7151 48.9459 49.0808 49.1230 49.2151 49.5873 50.0319 51.6338 52.0285 52.8389 52.9103 55.0290 56.4432 61.6340 64.5420 64.7445 65.6619 66.5032 66.6786 67.7920 68.3709 69.6405 70.6728 71.8509 72.0569 72.7215 72.8802 76.0555 76.6035 78.1810 79.3098 83.8936 87.5579 88.7701 89.0008 270.4194 687.6955 688.3997 692.0988 694.3160 696.9258 696.9929 890.0805 891.3809 899.0234 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 0.718464 -0.415922 -0.398376 -0.396845 -0.780130 0.515283 0.541169 0.494877 0.486226 0.487401 -0.851360 0.520820 -0.868468 0.516839 0.524805 0.517517 -0.879475 0.492117 -0.851434 0.490875 -0.854217 0.491393 0.498441 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 4.2815 9.4159 9.3984 9.3968 8.7801 0.4847 0.4588 0.5051 0.5138 0.5126 8.8514 0.4792 8.8685 0.4832 0.4752 0.4825 8.8795 0.5079 8.8514 0.5091 8.8542 0.5086 0.5016 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 0.7185 -0.4159 -0.3984 -0.3968 -0.7801 0.5153 0.5412 0.4949 0.4862 0.4874 -0.8514 0.5208 -0.8685 0.5168 0.5248 0.5175 -0.8795 0.4921 -0.8514 0.4909 -0.8542 0.4914 0.4984 3.6369 0.9941 1.0040 1.0055 1.8903 0.7555 0.7244 0.7405 0.7498 0.7528 1.7614 0.7191 1.7414 0.7545 0.7445 0.7564 1.7087 0.7711 1.7419 0.7520 1.7332 0.7438 0.7333 3.6369 0.9941 1.0040 1.0055 1.8903 0.7555 0.7244 0.7405 0.7498 0.7528 1.7614 0.7191 1.7414 0.7545 0.7445 0.7564 1.7087 0.7711 1.7419 0.7520 1.7332 0.7438 0.7333 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.8442 0.9587 0.9558 0.7948 0.1104 0.2265 0.7252 0.6414 0.4928 0.7410 0.7495 0.7400 0.7168 0.5044 0.5073 0.5267 0.2502 0.2403 0.2291 0.6709 0.7324 0.7444 0 1 0 2 0 3 0 4 1 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 -0.008476424 -782.102177895911 -0.46225 1.30226 0.84001 9.95221 -8.37036 1.58185 -4.69323 4.79850 0.10527 1.79414 4.56035 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:.1914,-.8284,.6662;-.3421,-.9516,-.6409;-.8316,-.9364,1.6048;1.1084,-1.8607,.8635;.8333,.4996,.7399;-1.7171,.0832,-1.0803;1.9498,.7623,-.1481;2.8577,-1.6272,-2.2959;-1.4047,2.9285,.7737;-3.4791,-.3164,1.4446;2.7519,.9035,-.8074;3.4871,1.2906,-.3071;-2.3889,.7989,-1.0278;-1.8599,1.6105,-.6191;3.0482,-.0488,-1.1324;-3.0803,.4816,-.322;-.9772,2.5866,-.0213;-.2639,2.0047,.306;3.3913,-1.3946,-1.525;3.063,-1.968,-.8201;-4.024,.0237,.7226;-4.4945,-.7503,.3885;1.1298,.7122,1.6347; 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 682.6051663233 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 1.939e-02 Time for diagonalization 0.016 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 0.032 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.1914,-.8284,.6662;-.3421,-.9516,-.6409;-.8316,-.9364,1.6048;1.1084,-1.8607,.8635;.8333,.4996,.7399;-1.7171,.0832,-1.0803;1.9498,.7623,-.1481;2.8577,-1.6272,-2.2959;-1.4047,2.9285,.7737;-3.4791,-.3164,1.4446;2.7519,.9035,-.8074;3.4871,1.2906,-.3071;-2.3889,.7989,-1.0278;-1.8599,1.6105,-.6191;3.0482,-.0488,-1.1324;-3.0803,.4816,-.322;-.9772,2.5866,-.0213;-.2639,2.0047,.306;3.3913,-1.3946,-1.525;3.063,-1.968,-.8201;-4.024,.0237,.7226;-4.4945,-.7503,.3885;1.1298,.7122,1.6347; 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 1616 GEPOL Volume 1054.2566 GEPOL Surface-area 785.1835 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16772868 682.60516632 -1464.77289501 -2429.21763460 964.44473959 -0.15722295 -1559.36493219 777.19720351 2.00639545 46.000046092489 46.000046092489 92.000092184978 -49.255417446145 -4.188632551195 -53.444049997340 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 -681.9697 -681.6049 -681.5814 -532.2272 -532.0743 -531.3383 -531.2101 -531.0596 -530.8639 -192.2085 -35.7284 -34.5012 -34.2920 -32.6222 -32.5124 -31.2131 -31.1297 -30.9048 -30.4300 -17.8049 -17.8003 -17.6704 -17.5793 -17.2503 -16.7985 -16.6852 -16.6293 -16.0498 -15.3032 -15.2631 -13.8948 -13.7975 -13.3623 -13.0586 -13.0041 -12.9199 -12.8391 -12.7709 -12.1881 -12.1113 -11.6061 -11.4569 -11.1227 -11.0382 -10.8711 -10.5456 2.8252 3.2632 3.9258 4.4226 4.9079 5.3705 5.7606 5.8170 7.0244 7.3594 7.6556 8.2405 8.5193 8.7114 9.5201 9.6956 10.5626 11.8753 12.9256 13.5576 14.7492 20.3929 21.4558 21.6075 22.2277 22.7541 23.4415 23.6649 24.0620 24.4687 24.6663 25.5842 25.9131 25.9807 26.3132 26.9268 27.0506 27.6350 27.7964 28.8023 28.9207 29.6696 30.3268 30.4691 30.7656 31.0491 31.5167 31.7914 31.9430 32.0225 32.5160 32.7379 33.0334 33.1671 33.8178 34.0807 34.2972 35.0434 35.3899 35.9517 36.4780 36.9081 36.9819 37.7774 38.6645 39.2636 39.8101 40.4324 42.3980 44.8194 45.9731 45.9936 46.2373 46.3236 46.5413 46.7983 46.9018 47.3339 47.4532 47.5300 47.6258 47.7912 47.8662 48.1713 48.3962 48.7353 48.9443 49.0753 49.1347 49.2190 49.5697 50.0243 51.6353 52.0334 52.8328 52.8987 54.9816 56.4462 61.5980 64.5536 64.7250 65.6625 66.4594 66.6695 67.7624 68.3401 69.6293 70.6638 71.8497 71.9944 72.7118 72.8349 76.0592 76.6280 78.2661 79.2612 83.8542 87.5547 88.7681 88.9890 270.4017 687.6832 688.3877 692.1099 694.3031 696.9176 697.0157 890.0797 891.3628 899.0104 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 0.718939 -0.416179 -0.397618 -0.397796 -0.780612 0.514935 0.541085 0.494891 0.486503 0.487768 -0.851262 0.520910 -0.868876 0.516895 0.524953 0.517677 -0.878932 0.491924 -0.851561 0.490820 -0.854136 0.491580 0.498092 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 4.2811 9.4162 9.3976 9.3978 8.7806 0.4851 0.4589 0.5051 0.5135 0.5122 8.8513 0.4791 8.8689 0.4831 0.4750 0.4823 8.8789 0.5081 8.8516 0.5092 8.8541 0.5084 0.5019 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 0.7189 -0.4162 -0.3976 -0.3978 -0.7806 0.5149 0.5411 0.4949 0.4865 0.4878 -0.8513 0.5209 -0.8689 0.5169 0.5250 0.5177 -0.8789 0.4919 -0.8516 0.4908 -0.8541 0.4916 0.4981 3.6363 0.9936 1.0051 1.0042 1.8897 0.7558 0.7247 0.7405 0.7496 0.7523 1.7616 0.7190 1.7405 0.7542 0.7444 0.7560 1.7094 0.7712 1.7417 0.7521 1.7334 0.7436 0.7337 3.6363 0.9936 1.0051 1.0042 1.8897 0.7558 0.7247 0.7405 0.7496 0.7523 1.7616 0.7190 1.7405 0.7542 0.7444 0.7560 1.7094 0.7712 1.7417 0.7521 1.7334 0.7436 0.7337 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.8444 0.9602 0.9545 0.7944 0.1098 0.2265 0.7255 0.6423 0.4931 0.7410 0.7493 0.7400 0.7167 0.5043 0.5065 0.5259 0.2508 0.2403 0.2295 0.6717 0.7325 0.7442 0 1 0 2 0 3 0 4 1 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 -0.008461795 -782.102203946634 -0.48244 1.30712 0.82467 9.99743 -8.40466 1.59276 -4.71409 4.81861 0.10452 1.79664 4.56669 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:.1919,-.8368,.6706;-.344,-.9581,-.6358;-.8273,-.9528,1.611;1.1161,-1.8654,.8615;.829,.4946,.7455;-1.7214,.0846,-1.0764;1.9439,.7563,-.149;2.8808,-1.6316,-2.3009;-1.41,2.9344,.7705;-3.4869,-.3094,1.4455;2.7408,.8995,-.8136;3.4728,1.2985,-.3176;-2.39,.8029,-1.026;-1.8568,1.6167,-.6237;3.0475,-.0514,-1.1321;-3.0821,.4903,-.3169;-.9794,2.591,-.0225;-.2667,2.0109,.3092;3.4056,-1.3932,-1.5258;3.0802,-1.9708,-.8232;-4.0268,.0311,.7193;-4.4969,-.7447,.388;1.1282,.7066,1.6396; 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 681.9540827892 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 1.945e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 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:.1919,-.8368,.6706;-.344,-.9581,-.6358;-.8273,-.9528,1.611;1.1161,-1.8654,.8615;.829,.4946,.7455;-1.7214,.0846,-1.0764;1.9439,.7563,-.149;2.8808,-1.6316,-2.3009;-1.41,2.9344,.7705;-3.4869,-.3094,1.4455;2.7408,.8995,-.8136;3.4728,1.2985,-.3176;-2.39,.8029,-1.026;-1.8568,1.6167,-.6237;3.0475,-.0514,-1.1321;-3.0821,.4903,-.3169;-.9794,2.591,-.0225;-.2667,2.0109,.3092;3.4056,-1.3932,-1.5258;3.0802,-1.9708,-.8232;-4.0268,.0311,.7193;-4.4969,-.7447,.388;1.1282,.7066,1.6396; 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 1619 GEPOL Volume 1054.5136 GEPOL Surface-area 786.1744 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16752167 681.95408279 -1464.12160445 -2427.96605537 963.84445092 -0.15737849 -1559.36204681 777.19452515 2.00639865 46.000050765691 46.000050765691 92.000101531382 -49.254912136273 -4.188476450467 -53.443388586740 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 -681.9583 -681.6049 -681.5719 -532.2344 -532.0671 -531.3381 -531.2230 -531.0720 -530.8552 -192.2032 -35.7180 -34.4920 -34.2849 -32.6270 -32.4998 -31.2124 -31.1407 -30.9092 -30.4154 -17.7980 -17.7877 -17.6712 -17.5795 -17.2453 -16.8032 -16.6758 -16.6314 -16.0403 -15.2969 -15.2532 -13.8917 -13.7986 -13.3603 -13.0619 -13.0021 -12.9169 -12.8335 -12.7703 -12.1807 -12.1066 -11.5998 -11.4491 -11.1239 -11.0434 -10.8746 -10.5381 2.8229 3.2575 3.9207 4.4191 4.9039 5.3619 5.7554 5.8126 7.0040 7.3491 7.6540 8.2215 8.5092 8.7127 9.5244 9.7141 10.5605 11.8632 12.9309 13.5467 14.7491 20.3925 21.4697 21.6014 22.2348 22.7387 23.4445 23.6728 24.0798 24.4490 24.6601 25.5964 25.9112 25.9872 26.3124 26.9279 27.0510 27.6087 27.7747 28.7831 28.9173 29.6589 30.3281 30.4688 30.7719 31.0628 31.5127 31.7937 31.9383 32.0095 32.4927 32.7470 33.0321 33.1709 33.8068 34.0527 34.2979 35.0195 35.3937 35.9371 36.4747 36.8671 36.9429 37.7567 38.6210 39.2954 39.7908 40.4049 42.4018 44.8192 45.9743 45.9988 46.2409 46.3104 46.5368 46.7932 46.9073 47.3327 47.4404 47.5302 47.6232 47.7875 47.8640 48.1720 48.3886 48.7433 48.9446 49.0690 49.1493 49.2096 49.5626 50.0148 51.6364 52.0367 52.8169 52.8896 54.9201 56.4501 61.5660 64.5612 64.7168 65.6728 66.3903 66.6746 67.7291 68.3484 69.6188 70.6532 71.8494 71.9587 72.7111 72.7781 76.0423 76.6667 78.3468 79.2077 83.8241 87.5571 88.7763 88.9705 270.3876 687.6713 688.3679 692.1057 694.2887 696.9163 697.0267 890.0819 891.3430 898.9991 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 0.719169 -0.416371 -0.396746 -0.399064 -0.781071 0.514525 0.540886 0.494961 0.486883 0.488174 -0.851055 0.520980 -0.869825 0.517183 0.525035 0.518006 -0.878090 0.491608 -0.851674 0.490854 -0.853796 0.491809 0.497619 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 4.2808 9.4164 9.3967 9.3991 8.7811 0.4855 0.4591 0.5050 0.5131 0.5118 8.8511 0.4790 8.8698 0.4828 0.4750 0.4820 8.8781 0.5084 8.8517 0.5091 8.8538 0.5082 0.5024 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 0.7192 -0.4164 -0.3967 -0.3991 -0.7811 0.5145 0.5409 0.4950 0.4869 0.4882 -0.8511 0.5210 -0.8698 0.5172 0.5250 0.5180 -0.8781 0.4916 -0.8517 0.4909 -0.8538 0.4918 0.4976 3.6360 0.9931 1.0064 1.0025 1.8890 0.7561 0.7251 0.7405 0.7492 0.7516 1.7618 0.7189 1.7391 0.7537 0.7444 0.7552 1.7105 0.7713 1.7415 0.7519 1.7340 0.7434 0.7341 3.6360 0.9931 1.0064 1.0025 1.8890 0.7561 0.7251 0.7405 0.7492 0.7516 1.7618 0.7189 1.7391 0.7537 0.7444 0.7552 1.7105 0.7713 1.7415 0.7519 1.7340 0.7434 0.7341 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.8450 0.9620 0.9530 0.7944 0.1088 0.2266 0.7260 0.6434 0.4934 0.7409 0.7489 0.7400 0.7167 0.5042 0.5054 0.5244 0.2513 0.2404 0.2301 0.6728 0.7327 0.7440 0 1 0 2 0 3 0 4 1 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 -0.008441640 -782.102219244110 -0.49975 1.31211 0.81236 10.07762 -8.45175 1.62588 -4.74262 4.84363 0.10101 1.82033 4.62692 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:.1918,-.8481,.6748;-.3472,-.9677,-.6301;-.8235,-.9749,1.6171;1.1257,-1.8705,.8589;.822,.4869,.7517;-1.7246,.0883,-1.0748;1.9346,.748,-.149;2.9178,-1.6383,-2.3077;-1.414,2.9462,.7637;-3.4964,-.2964,1.4478;2.7233,.8951,-.8213;3.4524,1.3103,-.3335;-2.3905,.8082,-1.023;-1.8553,1.6216,-.6194;3.044,-.0536,-1.1334;-3.0849,.4948,-.314;-.9801,2.5958,-.0243;-.2704,2.0175,.3157;3.4261,-1.3899,-1.5243;3.1031,-1.9752,-.827;-4.0299,.0423,.7164;-4.501,-.7341,.3883;1.1256,.6972,1.6446; 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 681.2739792752 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 1.948e-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 0.013 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:.1918,-.8481,.6748;-.3472,-.9677,-.6301;-.8235,-.9749,1.6171;1.1257,-1.8705,.8589;.822,.4869,.7517;-1.7246,.0883,-1.0748;1.9346,.748,-.149;2.9178,-1.6383,-2.3077;-1.414,2.9462,.7637;-3.4964,-.2964,1.4478;2.7233,.8951,-.8213;3.4524,1.3103,-.3335;-2.3905,.8082,-1.023;-1.8553,1.6216,-.6194;3.044,-.0536,-1.1334;-3.0849,.4948,-.314;-.9801,2.5958,-.0243;-.2704,2.0175,.3157;3.4261,-1.3899,-1.5243;3.1031,-1.9752,-.827;-4.0299,.0423,.7164;-4.501,-.7341,.3883;1.1256,.6972,1.6446; 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 1054.8542 GEPOL Surface-area 787.1465 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16727003 681.27397928 -1463.44124931 -2426.67050530 963.22925600 -0.15760136 -1559.36190124 777.19463121 2.00639819 46.000055240148 46.000055240148 92.000110480295 -49.254907699312 -4.188389970614 -53.443297669926 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 -681.9436 -681.6027 -681.5587 -532.2406 -532.0518 -531.3395 -531.2320 -531.0866 -530.8411 -192.1927 -35.7061 -34.4807 -34.2752 -32.6286 -32.4855 -31.2093 -31.1575 -30.9181 -30.4029 -17.7894 -17.7779 -17.6686 -17.5762 -17.2411 -16.8015 -16.6804 -16.6398 -16.0304 -15.2887 -15.2432 -13.8873 -13.7972 -13.3588 -13.0611 -12.9991 -12.9095 -12.8250 -12.7665 -12.1709 -12.1007 -11.5911 -11.4404 -11.1246 -11.0501 -10.8824 -10.5301 2.8233 3.2538 3.9176 4.4160 4.8998 5.3515 5.7551 5.8067 6.9865 7.3375 7.6526 8.2039 8.5030 8.7165 9.5315 9.7374 10.5621 11.8632 12.9384 13.5348 14.7525 20.3887 21.4765 21.6030 22.2588 22.7484 23.4506 23.6781 24.1014 24.4289 24.6575 25.6124 25.9119 25.9919 26.3034 26.9213 27.0565 27.5886 27.7567 28.7641 28.9031 29.6469 30.3397 30.4705 30.7704 31.0681 31.5132 31.7919 31.9349 32.0056 32.4592 32.7610 33.0339 33.1796 33.7886 34.0238 34.2994 34.9909 35.3945 35.9088 36.4678 36.8149 36.9120 37.7337 38.5605 39.3256 39.7741 40.3641 42.4244 44.8267 45.9743 46.0059 46.2512 46.3006 46.5366 46.7851 46.9155 47.3240 47.4283 47.5321 47.6134 47.7790 47.8619 48.1751 48.3945 48.7675 48.9470 49.0630 49.1683 49.2126 49.5627 50.0149 51.6362 52.0360 52.8018 52.8770 54.8591 56.4621 61.5561 64.5693 64.7333 65.6934 66.3392 66.6927 67.6947 68.3562 69.5970 70.6488 71.8428 71.9507 72.7223 72.7388 76.0314 76.7068 78.4483 79.1605 83.8133 87.5684 88.7935 88.9469 270.3913 687.6617 688.3475 692.1225 694.2804 696.9276 697.0705 890.0920 891.3215 898.9937 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 0.718858 -0.416358 -0.396239 -0.400275 -0.781139 0.514012 0.540774 0.495039 0.487337 0.488690 -0.851071 0.521058 -0.870691 0.517308 0.525221 0.518258 -0.877128 0.491343 -0.851810 0.490905 -0.853346 0.492106 0.497152 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 4.2811 9.4164 9.3962 9.4003 8.7811 0.4860 0.4592 0.5050 0.5127 0.5113 8.8511 0.4789 8.8707 0.4827 0.4748 0.4817 8.8771 0.5087 8.8518 0.5091 8.8533 0.5079 0.5028 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 0.7189 -0.4164 -0.3962 -0.4003 -0.7811 0.5140 0.5408 0.4950 0.4873 0.4887 -0.8511 0.5211 -0.8707 0.5173 0.5252 0.5183 -0.8771 0.4913 -0.8518 0.4909 -0.8533 0.4921 0.4972 3.6366 0.9929 1.0072 1.0007 1.8887 0.7564 0.7254 0.7404 0.7488 0.7509 1.7616 0.7188 1.7375 0.7532 0.7442 0.7544 1.7117 0.7714 1.7412 0.7516 1.7348 0.7431 0.7345 3.6366 0.9929 1.0072 1.0007 1.8887 0.7564 0.7254 0.7404 0.7488 0.7509 1.7616 0.7188 1.7375 0.7532 0.7442 0.7544 1.7117 0.7714 1.7412 0.7516 1.7348 0.7431 0.7345 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.8463 0.9634 0.9516 0.7949 0.1075 0.2268 0.7264 0.6450 0.4934 0.7409 0.7485 0.7399 0.7167 0.5040 0.5040 0.5227 0.2521 0.2403 0.2311 0.6742 0.7330 0.7438 0 1 0 2 0 3 0 4 1 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 -0.008418375 -782.102217773002 -0.51364 1.31416 0.80052 10.18295 -8.51812 1.66483 -4.77416 4.86669 0.09252 1.84961 4.70134 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:.1906,-.8513,.6746;-.3476,-.9722,-.63;-.8264,-.9783,1.6154;1.1253,-1.8719,.8613;.8197,.4832,.7518;-1.7255,.088,-1.0744;1.9282,.7466,-.1521;2.9323,-1.6389,-2.3082;-1.4136,2.949,.7631;-3.4959,-.2922,1.4486;2.7166,.8942,-.8239;3.4445,1.3139,-.3388;-2.3903,.8086,-1.022;-1.854,1.6214,-.6182;3.0416,-.0537,-1.1349;-3.0855,.4969,-.3123;-.9792,2.5956,-.0231;-.2707,2.0176,.3188;3.4341,-1.3877,-1.5219;3.1107,-1.9759,-.8273;-4.0298,.0461,.7187;-4.5013,-.7282,.3877;1.125,.6926,1.6442; 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 681.2624959151 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 1.944e-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 0.008 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:.1906,-.8513,.6746;-.3476,-.9722,-.63;-.8264,-.9783,1.6154;1.1253,-1.8719,.8613;.8197,.4832,.7518;-1.7255,.088,-1.0744;1.9282,.7466,-.1521;2.9323,-1.6389,-2.3082;-1.4136,2.949,.7631;-3.4959,-.2922,1.4486;2.7166,.8942,-.8239;3.4445,1.3139,-.3388;-2.3903,.8086,-1.022;-1.854,1.6214,-.6182;3.0416,-.0537,-1.1349;-3.0855,.4969,-.3123;-.9792,2.5956,-.0231;-.2707,2.0176,.3188;3.4341,-1.3877,-1.5219;3.1107,-1.9759,-.8273;-4.0298,.0461,.7187;-4.5013,-.7282,.3877;1.125,.6926,1.6442; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1621 GEPOL Volume 1054.7507 GEPOL Surface-area 787.1373 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16727511 681.26249592 -1463.42977102 -2426.65140596 963.22163494 -0.15759791 -1559.36873150 777.20145640 2.00638936 46.000053995043 46.000053995043 92.000107990087 -49.255743151763 -4.188475538409 -53.444218690173 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 -681.9386 -681.5955 -681.5531 -532.2367 -532.0320 -531.3340 -531.2539 -531.0993 -530.8332 -192.1888 -35.7047 -34.4767 -34.2732 -32.6278 -32.4794 -31.2113 -31.1722 -30.9267 -30.4048 -17.7899 -17.7825 -17.6663 -17.5718 -17.2417 -16.8000 -16.7092 -16.6504 -16.0301 -15.2871 -15.2430 -13.8849 -13.7958 -13.3562 -13.0620 -12.9984 -12.9059 -12.8235 -12.7645 -12.1664 -12.0991 -11.5874 -11.4385 -11.1242 -11.0573 -10.8879 -10.5265 2.8249 3.2548 3.9194 4.4180 4.9010 5.3488 5.7597 5.8071 6.9870 7.3360 7.6525 8.2099 8.5116 8.7173 9.5425 9.7343 10.5674 11.8808 12.9448 13.5381 14.7615 20.3940 21.4812 21.6074 22.2611 22.7614 23.4527 23.6727 24.1083 24.4274 24.6602 25.6146 25.9172 25.9828 26.2975 26.9163 27.0466 27.5815 27.7560 28.7667 28.8951 29.6461 30.3367 30.4801 30.7747 31.0746 31.5081 31.7892 31.9373 32.0043 32.4570 32.7683 33.0379 33.1845 33.7820 34.0180 34.2985 34.9795 35.3991 35.9154 36.4697 36.8241 36.9051 37.7363 38.5306 39.3261 39.7732 40.3763 42.4353 44.8372 45.9833 46.0127 46.2595 46.3034 46.5422 46.7826 46.9201 47.3213 47.4283 47.5307 47.6025 47.7727 47.8608 48.1777 48.3975 48.7680 48.9450 49.0666 49.1722 49.2204 49.5665 50.0278 51.6368 52.0452 52.7940 52.8754 54.8669 56.4744 61.5899 64.5779 64.7430 65.7118 66.3410 66.7023 67.6975 68.3611 69.5882 70.6577 71.8550 71.9803 72.7308 72.7528 76.0694 76.6996 78.4474 79.1997 83.8405 87.5832 88.8129 88.9440 270.4139 687.6601 688.3470 692.1125 694.2937 696.9318 697.0809 890.1053 891.3278 899.0086 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 0.717974 -0.416207 -0.396552 -0.399993 -0.780719 0.513940 0.540836 0.494968 0.487412 0.488768 -0.851261 0.521007 -0.870453 0.517307 0.525370 0.518263 -0.877197 0.491413 -0.851696 0.490976 -0.853527 0.492234 0.497138 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 4.2820 9.4162 9.3966 9.4000 8.7807 0.4861 0.4592 0.5050 0.5126 0.5112 8.8513 0.4790 8.8705 0.4827 0.4746 0.4817 8.8772 0.5086 8.8517 0.5090 8.8535 0.5078 0.5029 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 0.7180 -0.4162 -0.3966 -0.4000 -0.7807 0.5139 0.5408 0.4950 0.4874 0.4888 -0.8513 0.5210 -0.8705 0.5173 0.5254 0.5183 -0.8772 0.4914 -0.8517 0.4910 -0.8535 0.4922 0.4971 3.6378 0.9930 1.0067 1.0010 1.8891 0.7565 0.7253 0.7404 0.7487 0.7508 1.7612 0.7188 1.7379 0.7532 0.7441 0.7544 1.7116 0.7713 1.7413 0.7515 1.7346 0.7430 0.7345 3.6378 0.9930 1.0067 1.0010 1.8891 0.7565 0.7253 0.7404 0.7487 0.7508 1.7612 0.7188 1.7379 0.7532 0.7441 0.7544 1.7116 0.7713 1.7413 0.7515 1.7346 0.7430 0.7345 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8468 0.9629 0.9522 0.7956 0.1071 0.2269 0.7264 0.6453 0.4933 0.7409 0.7484 0.7398 0.7167 0.5038 0.5041 0.5226 0.2521 0.2404 0.2312 0.6743 0.7331 0.7436 0 1 0 2 0 3 0 4 1 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 -0.008416900 -782.102256744098 -0.50083 1.30556 0.80473 10.21280 -8.53647 1.67633 -4.78347 4.86104 0.07756 1.86110 4.73054 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:.1876,-.848,.6694;-.3473,-.9713,-.6358;-.8358,-.966,1.607;1.1137,-1.8722,.8648;.8208,.4823,.7455;-1.7222,.0865,-1.079;1.9266,.7487,-.1547;2.9186,-1.633,-2.2982;-1.408,2.9398,.7712;-3.489,-.2883,1.4517;2.7193,.8958,-.8221;3.4477,1.3124,-.3369;-2.3891,.8051,-1.0243;-1.8557,1.6161,-.6162;3.0429,-.0522,-1.1352;-3.0831,.4918,-.3158;-.9777,2.5913,-.0185;-.2665,2.012,.3143;3.4332,-1.3855,-1.5211;3.1138,-1.9701,-.8217;-4.0273,.0449,.7241;-4.4992,-.7274,.3905;1.1254,.6912,1.6382; 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 681.7975025192 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 1.935e-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 0.014 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:.1876,-.848,.6694;-.3473,-.9713,-.6358;-.8358,-.966,1.607;1.1137,-1.8722,.8648;.8208,.4823,.7455;-1.7222,.0865,-1.079;1.9266,.7487,-.1547;2.9186,-1.633,-2.2982;-1.408,2.9398,.7712;-3.489,-.2883,1.4517;2.7193,.8958,-.8221;3.4477,1.3124,-.3369;-2.3891,.8051,-1.0243;-1.8557,1.6161,-.6162;3.0429,-.0522,-1.1352;-3.0831,.4918,-.3158;-.9777,2.5913,-.0185;-.2665,2.012,.3143;3.4332,-1.3855,-1.5211;3.1138,-1.9701,-.8217;-4.0273,.0449,.7241;-4.4992,-.7274,.3905;1.1254,.6912,1.6382; 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 1620 GEPOL Volume 1054.1804 GEPOL Surface-area 786.4449 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -782.16738609 681.79750252 -1463.96488861 -2427.66668948 963.70180087 -0.15769834 -1559.38141644 777.21403035 2.00637322 46.000048951023 46.000048951023 92.000097902045 -49.257849721346 -4.188741520174 -53.446591241519 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 -681.9446 -681.5861 -681.5616 -532.2198 -532.0542 -531.3359 -531.2210 -531.0760 -530.8392 -192.1806 -35.7106 -34.4787 -34.2752 -32.6236 -32.4971 -31.2278 -31.1594 -30.9229 -30.4232 -17.8033 -17.7897 -17.6698 -17.5731 -17.2533 -16.8117 -16.7337 -16.6535 -16.0381 -15.2897 -15.2499 -13.8842 -13.7920 -13.3535 -13.0513 -12.9973 -12.9088 -12.8285 -12.7635 -12.1672 -12.1006 -11.5876 -11.4457 -11.1277 -11.0488 -10.8833 -10.5317 2.8292 3.2619 3.9301 4.4307 4.9099 5.3524 5.7748 5.8204 7.0058 7.3402 7.6560 8.2356 8.5224 8.7134 9.5534 9.7059 10.5735 11.9163 12.9490 13.5512 14.7728 20.4060 21.4849 21.6123 22.2555 22.7784 23.4570 23.6602 24.1016 24.4438 24.6782 25.6113 25.9262 25.9684 26.2997 26.9097 27.0266 27.5962 27.7810 28.7901 28.8961 29.6589 30.3389 30.4776 30.7746 31.0694 31.5057 31.7961 31.9467 32.0161 32.4831 32.7637 33.0452 33.1820 33.7969 34.0474 34.2954 34.9924 35.4077 35.9400 36.4773 36.8718 36.9254 37.7532 38.5154 39.3177 39.7771 40.4219 42.4299 44.8478 45.9873 46.0117 46.2668 46.3201 46.5529 46.7944 46.9093 47.3224 47.4499 47.5230 47.6020 47.7795 47.8641 48.1784 48.4068 48.7521 48.9462 49.0812 49.1554 49.2306 49.5757 50.0484 51.6384 52.0607 52.7994 52.8834 54.9219 56.4776 61.6660 64.5868 64.7656 65.7143 66.3925 66.7097 67.7350 68.3882 69.5965 70.6798 71.8969 72.0462 72.7601 72.8077 76.1390 76.6328 78.3544 79.3011 83.8949 87.5861 88.8237 88.9728 270.4584 687.6758 688.3734 692.1166 694.3241 696.9403 697.0593 890.1158 891.3454 899.0227 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 0.716457 -0.415807 -0.398307 -0.398255 -0.779682 0.514386 0.541331 0.494960 0.487159 0.488484 -0.851852 0.520732 -0.869421 0.517129 0.525108 0.517965 -0.877762 0.491529 -0.851144 0.491164 -0.853937 0.492157 0.497607 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 4.2835 9.4158 9.3983 9.3983 8.7797 0.4856 0.4587 0.5050 0.5128 0.5115 8.8519 0.4793 8.8694 0.4829 0.4749 0.4820 8.8778 0.5085 8.8511 0.5088 8.8539 0.5078 0.5024 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 0.7165 -0.4158 -0.3983 -0.3983 -0.7797 0.5144 0.5413 0.4950 0.4872 0.4885 -0.8519 0.5207 -0.8694 0.5171 0.5251 0.5180 -0.8778 0.4915 -0.8511 0.4912 -0.8539 0.4922 0.4976 3.6398 0.9936 1.0040 1.0033 1.8904 0.7561 0.7246 0.7404 0.7490 0.7514 1.7601 0.7191 1.7394 0.7536 0.7442 0.7551 1.7108 0.7713 1.7423 0.7511 1.7340 0.7431 0.7341 3.6398 0.9936 1.0040 1.0033 1.8904 0.7561 0.7246 0.7404 0.7490 0.7514 1.7601 0.7191 1.7394 0.7536 0.7442 0.7551 1.7108 0.7713 1.7423 0.7511 1.7340 0.7431 0.7341 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.8469 0.9599 0.9551 0.7970 0.1076 0.2269 0.7260 0.6446 0.4925 0.7409 0.7487 0.7396 0.7169 0.5033 0.5053 0.5236 0.2513 0.2410 0.2309 0.6738 0.7334 0.7436 0 1 0 2 0 3 0 4 1 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 -0.008434236 -782.102229775668 -0.45101 1.28045 0.82944 10.18088 -8.51954 1.66134 -4.74910 4.82969 0.08059 1.85863 4.72427 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:.1866,-.8527,.6703;-.3487,-.9747,-.6349;-.836,-.9737,1.6083;1.1148,-1.8759,.8635;.8182,.4787,.7476;-1.7236,.0873,-1.0787;1.9222,.7456,-.1556;2.9341,-1.6363,-2.3;-1.4095,2.9429,.7699;-3.4926,-.2825,1.4543;2.7122,.8946,-.826;3.439,1.3185,-.3439;-2.3892,.8069,-1.0238;-1.8545,1.6179,-.6168;3.0419,-.0525,-1.1359;-3.0832,.4947,-.3144;-.9777,2.5924,-.0184;-.2677,2.0131,.3172;3.4422,-1.3834,-1.5196;3.1248,-1.9708,-.8217;-4.0281,.0499,.7235;-4.5014,-.723,.3925;1.1249,.6863,1.64; 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 681.5221172910 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 1.937e-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:.1866,-.8527,.6703;-.3487,-.9747,-.6349;-.836,-.9737,1.6083;1.1148,-1.8759,.8635;.8182,.4787,.7476;-1.7236,.0873,-1.0787;1.9222,.7456,-.1556;2.9341,-1.6363,-2.3;-1.4095,2.9429,.7699;-3.4926,-.2825,1.4543;2.7122,.8946,-.826;3.439,1.3185,-.3439;-2.3892,.8069,-1.0238;-1.8545,1.6179,-.6168;3.0419,-.0525,-1.1359;-3.0832,.4947,-.3144;-.9777,2.5924,-.0184;-.2677,2.0131,.3172;3.4422,-1.3834,-1.5196;3.1248,-1.9708,-.8217;-4.0281,.0499,.7235;-4.5014,-.723,.3925;1.1249,.6863,1.64; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1621 GEPOL Volume 1054.4250 GEPOL Surface-area 786.9801 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16730270 681.52211729 -1463.68941999 -2427.14594390 963.45652391 -0.15775370 -1559.37689184 777.20958914 2.00637886 46.000050269582 46.000050269582 92.000100539165 -49.257225195170 -4.188647293867 -53.445872489038 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 -681.9415 -681.5826 -681.5589 -532.2197 -532.0590 -531.3404 -531.2220 -531.0787 -530.8422 -192.1798 -35.7063 -34.4748 -34.2716 -32.6192 -32.4962 -31.2237 -31.1569 -30.9213 -30.4204 -17.7962 -17.7867 -17.6696 -17.5737 -17.2543 -16.8084 -16.7253 -16.6522 -16.0349 -15.2866 -15.2461 -13.8827 -13.7927 -13.3523 -13.0494 -12.9951 -12.9045 -12.8262 -12.7615 -12.1645 -12.0988 -11.5848 -11.4443 -11.1280 -11.0485 -10.8836 -10.5315 2.8275 3.2583 3.9269 4.4277 4.9063 5.3461 5.7721 5.8144 6.9986 7.3340 7.6534 8.2279 8.5153 8.7133 9.5544 9.7127 10.5708 11.9113 12.9495 13.5434 14.7698 20.4078 21.4861 21.6095 22.2642 22.7789 23.4563 23.6611 24.1064 24.4350 24.6792 25.6152 25.9218 25.9686 26.2983 26.9065 27.0240 27.5856 27.7714 28.7810 28.8926 29.6563 30.3427 30.4780 30.7756 31.0718 31.5005 31.7951 31.9468 32.0111 32.4706 32.7665 33.0462 33.1817 33.7933 34.0367 34.2949 34.9823 35.4048 35.9332 36.4734 36.8527 36.9055 37.7423 38.4843 39.3283 39.7648 40.4087 42.4306 44.8477 45.9873 46.0130 46.2685 46.3157 46.5543 46.7926 46.9120 47.3212 47.4493 47.5255 47.6043 47.7796 47.8626 48.1771 48.4068 48.7579 48.9427 49.0759 49.1606 49.2313 49.5739 50.0457 51.6383 52.0600 52.7957 52.8785 54.8988 56.4741 61.6545 64.5814 64.7601 65.7122 66.3705 66.7115 67.7157 68.3850 69.5863 70.6731 71.8803 72.0238 72.7539 72.7871 76.1339 76.6424 78.3898 79.2749 83.8820 87.5824 88.8208 88.9663 270.4507 687.6674 688.3607 692.1178 694.3162 696.9408 697.0642 890.1151 891.3361 899.0151 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 0.716697 -0.415883 -0.398223 -0.398633 -0.779960 0.514363 0.541324 0.495064 0.487235 0.488646 -0.851896 0.520726 -0.869820 0.517201 0.525204 0.518080 -0.877500 0.491472 -0.851293 0.491236 -0.853799 0.492201 0.497559 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 4.2833 9.4159 9.3982 9.3986 8.7800 0.4856 0.4587 0.5049 0.5128 0.5114 8.8519 0.4793 8.8698 0.4828 0.4748 0.4819 8.8775 0.5085 8.8513 0.5088 8.8538 0.5078 0.5024 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 0.7167 -0.4159 -0.3982 -0.3986 -0.7800 0.5144 0.5413 0.4951 0.4872 0.4886 -0.8519 0.5207 -0.8698 0.5172 0.5252 0.5181 -0.8775 0.4915 -0.8513 0.4912 -0.8538 0.4922 0.4976 3.6396 0.9934 1.0042 1.0027 1.8900 0.7561 0.7246 0.7403 0.7489 0.7512 1.7601 0.7191 1.7388 0.7535 0.7441 0.7549 1.7112 0.7712 1.7421 0.7509 1.7342 0.7431 0.7341 3.6396 0.9934 1.0042 1.0027 1.8900 0.7561 0.7246 0.7403 0.7489 0.7512 1.7601 0.7191 1.7388 0.7535 0.7441 0.7549 1.7112 0.7712 1.7421 0.7509 1.7342 0.7431 0.7341 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.8471 0.9603 0.9549 0.7969 0.1073 0.2269 0.7260 0.6449 0.4924 0.7408 0.7486 0.7396 0.7170 0.5032 0.5050 0.5231 0.2515 0.2409 0.2311 0.6742 0.7335 0.7436 0 1 0 2 0 3 0 4 1 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 -0.008425648 -782.102235987712 -0.44471 1.27412 0.82941 10.22268 -8.54830 1.67438 -4.75308 4.83326 0.08018 1.87027 4.75385 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:.1866,-.8527,.6703;-.3487,-.9747,-.6349;-.836,-.9737,1.6083;1.1148,-1.8759,.8635;.8182,.4787,.7476;-1.7236,.0873,-1.0787;1.9222,.7456,-.1556;2.9341,-1.6363,-2.3;-1.4095,2.9429,.7699;-3.4926,-.2825,1.4543;2.7122,.8946,-.826;3.439,1.3185,-.3439;-2.3892,.8069,-1.0238;-1.8545,1.6179,-.6168;3.0419,-.0525,-1.1359;-3.0832,.4947,-.3144;-.9777,2.5924,-.0184;-.2677,2.0131,.3172;3.4422,-1.3834,-1.5196;3.1248,-1.9708,-.8217;-4.0281,.0499,.7235;-4.5014,-.723,.3925;1.1249,.6863,1.64; 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 681.5221172910 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 1.937e-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:.1866,-.8527,.6703;-.3487,-.9747,-.6349;-.836,-.9737,1.6083;1.1148,-1.8759,.8635;.8182,.4787,.7476;-1.7236,.0873,-1.0787;1.9222,.7456,-.1556;2.9341,-1.6363,-2.3;-1.4095,2.9429,.7699;-3.4926,-.2825,1.4543;2.7122,.8946,-.826;3.439,1.3185,-.3439;-2.3892,.8069,-1.0238;-1.8545,1.6179,-.6168;3.0419,-.0525,-1.1359;-3.0832,.4947,-.3144;-.9777,2.5924,-.0184;-.2677,2.0131,.3172;3.4422,-1.3834,-1.5196;3.1248,-1.9708,-.8217;-4.0281,.0499,.7235;-4.5014,-.723,.3925;1.1249,.6863,1.64; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1621 GEPOL Volume 1054.4250 GEPOL Surface-area 786.9801 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16732099 681.52211729 -1463.68943828 -2427.14707541 963.45763713 -0.15775404 -1559.37811031 777.21078932 2.00637733 46.000050270546 46.000050270546 92.000100541092 -49.257258143722 -4.188648449281 -53.445906593003 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 -681.9417 -681.5835 -681.5594 -532.2234 -532.0576 -531.3422 -531.2255 -531.0802 -530.8414 -192.1799 -35.7063 -34.4749 -34.2717 -32.6207 -32.4960 -31.2247 -31.1585 -30.9222 -30.4202 -17.7970 -17.7872 -17.6702 -17.5739 -17.2541 -16.8092 -16.7267 -16.6528 -16.0348 -15.2867 -15.2461 -13.8835 -13.7931 -13.3527 -13.0501 -12.9956 -12.9053 -12.8264 -12.7620 -12.1645 -12.0988 -11.5849 -11.4443 -11.1288 -11.0495 -10.8844 -10.5314 2.8272 3.2578 3.9265 4.4274 4.9062 5.3461 5.7716 5.8139 6.9983 7.3339 7.6533 8.2272 8.5152 8.7133 9.5534 9.7125 10.5707 11.9114 12.9495 13.5434 14.7698 20.4076 21.4855 21.6091 22.2638 22.7787 23.4560 23.6603 24.1063 24.4345 24.6785 25.6151 25.9208 25.9676 26.2978 26.9060 27.0235 27.5851 27.7709 28.7810 28.8924 29.6560 30.3422 30.4776 30.7753 31.0715 31.5001 31.7945 31.9462 32.0108 32.4703 32.7665 33.0460 33.1816 33.7930 34.0366 34.2948 34.9824 35.4043 35.9331 36.4734 36.8525 36.9054 37.7423 38.4842 39.3282 39.7647 40.4086 42.4306 44.8474 45.9872 46.0126 46.2683 46.3153 46.5540 46.7922 46.9114 47.3206 47.4484 47.5247 47.6033 47.7788 47.8621 48.1766 48.4062 48.7574 48.9427 49.0760 49.1604 49.2306 49.5732 50.0453 51.6379 52.0597 52.7952 52.8783 54.8987 56.4742 61.6547 64.5806 64.7588 65.7123 66.3700 66.7117 67.7156 68.3842 69.5864 70.6731 71.8795 72.0227 72.7539 72.7866 76.1328 76.6424 78.3896 79.2737 83.8821 87.5824 88.8208 88.9664 270.4507 687.6658 688.3588 692.1160 694.3159 696.9392 697.0640 890.1148 891.3355 899.0146 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 0.716695 -0.415885 -0.398229 -0.398644 -0.779927 0.514346 0.541326 0.495073 0.487252 0.488669 -0.851940 0.520750 -0.869787 0.517208 0.525197 0.518085 -0.877517 0.491465 -0.851310 0.491252 -0.853854 0.492226 0.497549 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 4.2833 9.4159 9.3982 9.3986 8.7799 0.4857 0.4587 0.5049 0.5127 0.5113 8.8519 0.4792 8.8698 0.4828 0.4748 0.4819 8.8775 0.5085 8.8513 0.5087 8.8539 0.5078 0.5025 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 0.7167 -0.4159 -0.3982 -0.3986 -0.7799 0.5143 0.5413 0.4951 0.4873 0.4887 -0.8519 0.5208 -0.8698 0.5172 0.5252 0.5181 -0.8775 0.4915 -0.8513 0.4913 -0.8539 0.4922 0.4975 3.6396 0.9934 1.0042 1.0027 1.8900 0.7561 0.7246 0.7403 0.7489 0.7512 1.7600 0.7191 1.7388 0.7535 0.7441 0.7548 1.7111 0.7712 1.7421 0.7509 1.7341 0.7431 0.7341 3.6396 0.9934 1.0042 1.0027 1.8900 0.7561 0.7246 0.7403 0.7489 0.7512 1.7600 0.7191 1.7388 0.7535 0.7441 0.7548 1.7111 0.7712 1.7421 0.7509 1.7341 0.7431 0.7341 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8471 0.9603 0.9548 0.7969 0.1073 0.2269 0.7260 0.6449 0.4924 0.7408 0.7486 0.7396 0.7169 0.5032 0.5050 0.5231 0.2515 0.2410 0.2311 0.6742 0.7335 0.7435 0 1 0 2 0 3 0 4 1 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 -0.008425648 -782.102254274990 -0.44471 1.27406 0.82936 10.22268 -8.54822 1.67446 -4.75308 4.83325 0.08017 1.87032 4.75396