Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 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 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-.0169,-2.198,-.7231;-.1698,-2.8708,-1.395;-.0191,-2.6682,.1491;1.7512,.676,-.403;1.424,-1.2762,-.8826;-1.3147,-.4604,1.6302;-1.8549,-.3279,-.0506;-2.7592,-.6223,-.202;1.4294,1.5874,-.0576;1.2909,1.5003,.9558;-1.2746,-1.0314,-.4216;.4879,1.7776,-.495;2.2101,-.6819,-.9046;2.4335,-.5926,-1.8357;-.0827,-3.198,1.7609;.8339,-3.3229,2.0256;-.8534,-.6063,2.4859;-1.531,-.5074,3.1634;1.0366,1.3429,2.4467;1.8275,.9658,2.8461;.3514,.6391,2.5258;-.874,2.0692,-3.7407;-1.7457,2.4329,-3.9351;-.2658,2.7719,-3.9951;-.8229,1.9933,-1.0184;-1.3091,1.1842,-.746;-.8233,1.9969,-2.0038;-.3407,-2.3437,2.159; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 605.8103880009 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 2.416e-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 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-.0169,-2.198,-.7231;-.1698,-2.8708,-1.395;-.0191,-2.6682,.1491;1.7512,.676,-.403;1.424,-1.2762,-.8826;-1.3147,-.4604,1.6302;-1.8549,-.3279,-.0506;-2.7592,-.6223,-.202;1.4294,1.5874,-.0576;1.2909,1.5003,.9558;-1.2746,-1.0314,-.4216;.4879,1.7776,-.495;2.2101,-.6819,-.9046;2.4335,-.5926,-1.8357;-.0827,-3.198,1.7609;.8339,-3.3229,2.0256;-.8534,-.6063,2.4859;-1.531,-.5074,3.1634;1.0366,1.3429,2.4467;1.8275,.9658,2.8461;.3514,.6391,2.5258;-.874,2.0692,-3.7407;-1.7457,2.4329,-3.9351;-.2658,2.7719,-3.9951;-.8229,1.9933,-1.0184;-1.3091,1.1842,-.746;-.8233,1.9969,-2.0038;-.3407,-2.3437,2.159; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 1998 GEPOL Volume 1052.5791 GEPOL Surface-area 849.8096 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -687.04546487 605.81038800 -1292.85585287 -2140.21875265 847.36289978 -0.14022273 -1369.67668959 682.63122472 2.00646651 44.999984323058 44.999984323058 89.999968646117 -45.137553294380 -4.027985579076 -49.165538873456 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -531.2741 -530.6311 -530.6271 -530.6165 -530.6012 -530.5404 -530.5133 -530.3255 -530.3005 -31.7678 -30.8834 -30.6913 -30.6756 -30.4735 -30.3172 -30.2680 -29.9793 -29.9356 -17.0561 -16.9952 -16.7230 -16.3912 -16.3193 -16.3069 -16.1964 -16.1775 -16.1468 -15.9405 -13.6441 -13.4636 -13.1151 -12.8986 -12.5629 -12.4084 -12.2121 -12.0788 -11.7682 -10.5645 -10.5390 -10.4862 -10.4323 -10.3728 -10.3127 -10.2407 -10.2150 2.7678 3.7361 4.0993 4.3477 4.5123 5.1066 5.3005 6.1843 6.2097 7.5093 7.5619 7.8841 8.3455 8.8744 9.0961 9.2640 9.6150 10.2896 10.4874 21.0747 21.3087 21.8764 22.4582 23.0996 23.3141 23.4665 23.6556 23.8940 24.1396 24.8503 25.1715 25.4885 25.7191 26.0923 26.2430 26.4943 26.9383 26.9550 27.4224 27.6670 27.9257 28.2882 28.7267 29.2367 30.2934 30.6740 31.0765 31.2059 31.4929 31.5643 31.6573 31.9544 32.1690 32.3379 32.9486 33.1270 33.4537 33.8721 34.4025 34.6467 35.0284 37.1860 37.7056 39.2542 39.7542 46.2718 46.7968 46.9311 47.1295 47.7403 47.8004 47.8802 47.9232 47.9952 48.0423 48.1124 48.1662 48.2215 48.2999 48.3278 48.3457 48.3790 48.4064 48.5034 48.6755 48.7400 48.9361 49.0173 49.6692 49.8950 49.9955 51.3951 51.7363 52.6435 53.1437 53.3005 53.6423 53.6754 53.8355 54.5000 64.9209 67.4366 68.1978 68.6329 68.9394 69.5453 69.8378 71.1952 72.4352 72.5651 73.4461 73.5654 73.8450 74.3747 74.8985 75.2321 75.3790 78.4508 79.5837 686.3186 687.7941 691.1602 691.4027 692.6914 695.0605 695.8354 696.1647 698.5802 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 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.892675 0.477552 0.476722 0.501190 0.479086 0.476868 -0.887754 0.477320 -0.915031 0.502651 0.480389 0.504612 -0.903979 0.473237 -0.901141 0.465613 -0.887156 0.476275 -0.902168 0.473370 0.477108 -0.866561 0.473433 0.473663 -0.941890 0.473927 0.470647 0.464692 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8927 0.5224 0.5233 0.4988 0.5209 0.5231 8.8878 0.5227 8.9150 0.4973 0.5196 0.4954 8.9040 0.5268 8.9011 0.5344 8.8872 0.5237 8.9022 0.5266 0.5229 8.8666 0.5266 0.5263 8.9419 0.5261 0.5294 0.5353 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8927 0.4776 0.4767 0.5012 0.4791 0.4769 -0.8878 0.4773 -0.9150 0.5027 0.4804 0.5046 -0.9040 0.4732 -0.9011 0.4656 -0.8872 0.4763 -0.9022 0.4734 0.4771 -0.8666 0.4734 0.4737 -0.9419 0.4739 0.4706 0.4647 1.7075 0.7575 0.7962 0.7771 0.7934 0.7919 1.7126 0.7578 1.6619 0.7745 0.7883 0.7689 1.6632 0.7609 1.6501 0.7679 1.7114 0.7584 1.6659 0.7608 0.7955 1.6890 0.7601 0.7598 1.6238 0.7973 0.8051 0.8035 1.7075 0.7575 0.7962 0.7771 0.7934 0.7919 1.7126 0.7578 1.6619 0.7745 0.7883 0.7689 1.6632 0.7609 1.6501 0.7679 1.7114 0.7584 1.6659 0.7608 0.7955 1.6890 0.7601 0.7598 1.6238 0.7973 0.8051 0.8035 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7555 0.6212 0.1472 0.1444 0.1727 0.5475 0.2267 0.6439 0.1420 0.6469 0.7561 0.6402 0.1370 0.5485 0.5029 0.2260 0.2656 0.7611 0.7692 0.6811 0.7573 0.1475 0.1228 0.7612 0.6466 0.7614 0.7614 0.1543 0.6582 0.6494 0 1 0 2 0 4 0 10 2 14 3 8 3 12 4 12 5 6 5 16 6 7 6 10 6 25 8 9 8 11 9 18 11 24 12 13 14 15 14 27 16 17 16 20 16 27 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010167702 -686.977871564378 -1.25236 0.26043 -0.99193 -1.41502 0.39500 -1.02002 -1.05789 -0.17486 -1.23275 1.88256 4.78509 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 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 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-.0167,-2.1979,-.7244;-.1723,-2.8732,-1.393;-.0098,-2.6651,.1491;1.75,.6763,-.4089;1.4276,-1.2791,-.8808;-1.3156,-.4601,1.6303;-1.8558,-.3284,-.0505;-2.7597,-.6228,-.2042;1.4295,1.5857,-.0579;1.2922,1.4931,.9549;-1.2747,-1.0313,-.421;.4875,1.7801,-.4922;2.211,-.6809,-.9085;2.4285,-.5916,-1.8426;-.0804,-3.1966,1.7602;.8358,-3.3165,2.0298;-.8541,-.6055,2.486;-1.5317,-.5075,3.1636;1.0365,1.3425,2.4461;1.8262,.9599,2.8437;.3461,.6437,2.5248;-.872,2.0692,-3.7355;-1.7421,2.4297,-3.938;-.2638,2.7702,-3.9924;-.8243,1.9952,-1.0146;-1.3101,1.1852,-.744;-.8234,1.9995,-1.9996;-.3457,-2.3444,2.1584; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 605.8690829391 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 2.417e-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 0.008 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 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-.0167,-2.1979,-.7244;-.1723,-2.8732,-1.393;-.0098,-2.6651,.1491;1.75,.6763,-.4089;1.4276,-1.2791,-.8808;-1.3156,-.4601,1.6303;-1.8558,-.3284,-.0505;-2.7597,-.6228,-.2042;1.4295,1.5857,-.0579;1.2922,1.4931,.9549;-1.2747,-1.0313,-.421;.4875,1.7801,-.4922;2.211,-.6809,-.9085;2.4285,-.5916,-1.8426;-.0804,-3.1966,1.7602;.8358,-3.3165,2.0298;-.8541,-.6055,2.486;-1.5317,-.5075,3.1636;1.0365,1.3425,2.4461;1.8262,.9599,2.8437;.3461,.6437,2.5248;-.872,2.0692,-3.7355;-1.7421,2.4297,-3.938;-.2638,2.7702,-3.9924;-.8243,1.9952,-1.0146;-1.3101,1.1852,-.744;-.8234,1.9995,-1.9996;-.3457,-2.3444,2.1584; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 1997 GEPOL Volume 1052.5114 GEPOL Surface-area 849.8353 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -687.04549553 605.86908294 -1292.91457847 -2140.33389128 847.41931280 -0.14028183 -1369.67685398 682.63135845 2.00646636 44.999987090589 44.999987090589 89.999974181177 -45.137541336994 -4.027987974951 -49.165529311944 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.2697 -530.6309 -530.6293 -530.6120 -530.5993 -530.5407 -530.5263 -530.3219 -530.3000 -31.7680 -30.8827 -30.6891 -30.6817 -30.4755 -30.3124 -30.2659 -29.9797 -29.9349 -17.0594 -16.9923 -16.7232 -16.3934 -16.3181 -16.3025 -16.1934 -16.1845 -16.1472 -15.9381 -13.6420 -13.4670 -13.1151 -12.9007 -12.5630 -12.4108 -12.2089 -12.0784 -11.7662 -10.5657 -10.5369 -10.4851 -10.4337 -10.3740 -10.3132 -10.2405 -10.2131 2.7665 3.7417 4.0960 4.3446 4.5117 5.1017 5.3001 6.1900 6.2114 7.5092 7.5629 7.8810 8.3443 8.8724 9.0940 9.2670 9.6196 10.2955 10.4883 21.0644 21.3070 21.8892 22.4599 23.0992 23.3177 23.4653 23.6561 23.8915 24.1353 24.8506 25.1732 25.4921 25.7202 26.0845 26.2334 26.4992 26.9307 26.9436 27.4343 27.6778 27.9242 28.2943 28.7250 29.2315 30.3024 30.6609 31.0785 31.2036 31.4939 31.5669 31.6716 31.9611 32.1583 32.3314 32.9517 33.1242 33.4488 33.8703 34.4069 34.6545 35.0266 37.1860 37.7082 39.2701 39.7865 46.2723 46.7970 46.9310 47.1356 47.7383 47.7983 47.8832 47.9217 47.9949 48.0405 48.1144 48.1650 48.2183 48.2979 48.3239 48.3448 48.3798 48.4038 48.5031 48.6822 48.7586 48.9339 49.0207 49.6709 49.8943 49.9946 51.3824 51.7329 52.6477 53.1441 53.2998 53.6483 53.6714 53.8337 54.5083 64.9531 67.4305 68.1593 68.6096 68.9037 69.5405 69.8143 71.1925 72.4717 72.5594 73.4568 73.5714 73.8474 74.4019 74.9159 75.2325 75.3561 78.4639 79.5837 686.3161 687.8006 691.1608 691.4105 692.6960 695.0587 695.8333 696.1706 698.5853 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 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.892677 0.477537 0.476689 0.501146 0.479024 0.476911 -0.887755 0.477325 -0.915075 0.502530 0.480334 0.504640 -0.903892 0.473398 -0.901061 0.465628 -0.887183 0.476271 -0.902128 0.473413 0.477121 -0.866605 0.473415 0.473680 -0.941913 0.473857 0.470766 0.464605 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8927 0.5225 0.5233 0.4989 0.5210 0.5231 8.8878 0.5227 8.9151 0.4975 0.5197 0.4954 8.9039 0.5266 8.9011 0.5344 8.8872 0.5237 8.9021 0.5266 0.5229 8.8666 0.5266 0.5263 8.9419 0.5261 0.5292 0.5354 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8927 0.4775 0.4767 0.5011 0.4790 0.4769 -0.8878 0.4773 -0.9151 0.5025 0.4803 0.5046 -0.9039 0.4734 -0.9011 0.4656 -0.8872 0.4763 -0.9021 0.4734 0.4771 -0.8666 0.4734 0.4737 -0.9419 0.4739 0.4708 0.4646 1.7075 0.7575 0.7962 0.7772 0.7935 0.7918 1.7125 0.7578 1.6616 0.7746 0.7884 0.7689 1.6634 0.7608 1.6503 0.7678 1.7115 0.7584 1.6660 0.7608 0.7956 1.6889 0.7601 0.7597 1.6239 0.7974 0.8050 0.8036 1.7075 0.7575 0.7962 0.7772 0.7935 0.7918 1.7125 0.7578 1.6616 0.7746 0.7884 0.7689 1.6634 0.7608 1.6503 0.7678 1.7115 0.7584 1.6660 0.7608 0.7956 1.6889 0.7601 0.7597 1.6239 0.7974 0.8050 0.8036 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.7556 0.6213 0.1471 0.1444 0.1727 0.5474 0.2270 0.6440 0.1420 0.6468 0.7561 0.6403 0.1369 0.5483 0.5031 0.2263 0.2655 0.7610 0.7692 0.6811 0.7573 0.1476 0.1228 0.7611 0.6465 0.7614 0.7614 0.1542 0.6584 0.6493 0 1 0 2 0 4 0 10 2 14 3 8 3 12 4 12 5 6 5 16 6 7 6 10 6 25 8 9 8 11 9 18 11 24 12 13 14 15 14 27 16 17 16 20 16 27 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010169420 -686.977905784895 -1.25843 0.26024 -0.99818 -1.42194 0.39354 -1.02840 -1.06393 -0.17549 -1.23942 1.89477 4.81611 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 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 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-.0149,-2.1994,-.7244;-.1734,-2.8759,-1.391;-.011,-2.664,.1503;1.7541,.6737,-.406;1.4265,-1.2776,-.888;-1.3196,-.4591,1.6298;-1.8565,-.3293,-.0518;-2.7597,-.6245,-.2077;1.4295,1.5829,-.0586;1.289,1.4937,.9539;-1.2739,-1.0313,-.4216;.4878,1.7736,-.4949;2.2113,-.6813,-.9146;2.4256,-.5872,-1.8502;-.0763,-3.1924,1.7628;.8404,-3.31,2.0325;-.8587,-.6039,2.486;-1.5363,-.5057,3.1634;1.0347,1.3393,2.445;1.8264,.9567,2.8394;.3453,.6394,2.5226;-.8682,2.0674,-3.7301;-1.7368,2.4262,-3.938;-.2596,2.7676,-3.9868;-.8256,1.9986,-1.0095;-1.3128,1.1896,-.7385;-.8262,2.002,-1.9943;-.3425,-2.3396,2.1589; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 605.9713362792 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 2.415e-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 0.008 sec Total time needed 0.014 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-.0149,-2.1994,-.7244;-.1734,-2.8759,-1.391;-.011,-2.664,.1503;1.7541,.6737,-.406;1.4265,-1.2776,-.888;-1.3196,-.4591,1.6298;-1.8565,-.3293,-.0518;-2.7597,-.6245,-.2077;1.4295,1.5829,-.0586;1.289,1.4937,.9539;-1.2739,-1.0313,-.4216;.4878,1.7736,-.4949;2.2113,-.6813,-.9146;2.4256,-.5872,-1.8502;-.0763,-3.1924,1.7628;.8404,-3.31,2.0325;-.8587,-.6039,2.486;-1.5363,-.5057,3.1634;1.0347,1.3393,2.445;1.8264,.9567,2.8394;.3453,.6394,2.5226;-.8682,2.0674,-3.7301;-1.7368,2.4262,-3.938;-.2596,2.7676,-3.9868;-.8256,1.9986,-1.0095;-1.3128,1.1896,-.7385;-.8262,2.002,-1.9943;-.3425,-2.3396,2.1589; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 2000 GEPOL Volume 1052.6735 GEPOL Surface-area 850.1003 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -687.04551559 605.97133628 -1293.01685187 -2140.53014068 847.51328881 -0.14039786 -1369.67857927 682.63306367 2.00646387 44.999984198463 44.999984198463 89.999968396926 -45.137653543984 -4.027999069049 -49.165652613033 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.2729 -530.6354 -530.6325 -530.6146 -530.6002 -530.5383 -530.5222 -530.3226 -530.2993 -31.7710 -30.8840 -30.6901 -30.6857 -30.4778 -30.3092 -30.2650 -29.9816 -29.9362 -17.0667 -16.9881 -16.7243 -16.3931 -16.3175 -16.2991 -16.1973 -16.1884 -16.1482 -15.9371 -13.6402 -13.4693 -13.1167 -12.9045 -12.5644 -12.4105 -12.2080 -12.0798 -11.7672 -10.5661 -10.5369 -10.4868 -10.4361 -10.3713 -10.3124 -10.2439 -10.2133 2.7653 3.7453 4.0949 4.3415 4.5113 5.0972 5.2996 6.1939 6.2139 7.5097 7.5608 7.8829 8.3481 8.8781 9.0945 9.2700 9.6169 10.3001 10.4859 21.0573 21.3122 21.8890 22.4654 23.1007 23.3172 23.4614 23.6531 23.8890 24.1344 24.8529 25.1735 25.4969 25.7190 26.0816 26.2282 26.5022 26.9352 26.9434 27.4395 27.6720 27.9210 28.2895 28.7409 29.2274 30.3160 30.6553 31.0662 31.2115 31.4944 31.5744 31.6653 31.9631 32.1620 32.3339 32.9516 33.1161 33.4456 33.8679 34.4135 34.6517 35.0279 37.1846 37.7245 39.2576 39.7746 46.2727 46.8022 46.9227 47.1304 47.7355 47.8009 47.8839 47.9288 47.9967 48.0392 48.1146 48.1654 48.2163 48.2977 48.3207 48.3468 48.3789 48.4063 48.5032 48.6751 48.7488 48.9317 49.0193 49.6705 49.8991 49.9946 51.3818 51.7310 52.6495 53.1516 53.3060 53.6513 53.6727 53.8276 54.5185 64.9741 67.4327 68.1593 68.6103 68.8979 69.5390 69.8103 71.1884 72.4952 72.5707 73.4550 73.5735 73.8497 74.3894 74.9320 75.2541 75.3710 78.4746 79.5721 686.3137 687.8035 691.1729 691.4124 692.7016 695.0684 695.8334 696.1686 698.5924 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 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.892734 0.477542 0.476617 0.501148 0.479029 0.476995 -0.887686 0.477351 -0.915076 0.502495 0.480257 0.504566 -0.903866 0.473442 -0.901144 0.465633 -0.887173 0.476347 -0.902254 0.473408 0.477163 -0.866592 0.473395 0.473659 -0.941727 0.473819 0.470779 0.464610 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8927 0.5225 0.5234 0.4989 0.5210 0.5230 8.8877 0.5226 8.9151 0.4975 0.5197 0.4954 8.9039 0.5266 8.9011 0.5344 8.8872 0.5237 8.9023 0.5266 0.5228 8.8666 0.5266 0.5263 8.9417 0.5262 0.5292 0.5354 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8927 0.4775 0.4766 0.5011 0.4790 0.4770 -0.8877 0.4774 -0.9151 0.5025 0.4803 0.5046 -0.9039 0.4734 -0.9011 0.4656 -0.8872 0.4763 -0.9023 0.4734 0.4772 -0.8666 0.4734 0.4737 -0.9417 0.4738 0.4708 0.4646 1.7073 0.7575 0.7964 0.7772 0.7935 0.7917 1.7126 0.7578 1.6614 0.7747 0.7885 0.7690 1.6635 0.7608 1.6502 0.7678 1.7116 0.7583 1.6658 0.7608 0.7955 1.6889 0.7601 0.7597 1.6242 0.7974 0.8050 0.8036 1.7073 0.7575 0.7964 0.7772 0.7935 0.7917 1.7126 0.7578 1.6614 0.7747 0.7885 0.7690 1.6635 0.7608 1.6502 0.7678 1.7116 0.7583 1.6658 0.7608 0.7955 1.6889 0.7601 0.7597 1.6242 0.7974 0.8050 0.8036 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7556 0.6214 0.1471 0.1442 0.1728 0.5473 0.2271 0.6440 0.1420 0.6467 0.7560 0.6406 0.1367 0.5483 0.5030 0.2264 0.2656 0.7609 0.7693 0.6810 0.7572 0.1478 0.1229 0.7611 0.6462 0.7614 0.7615 0.1542 0.6587 0.6494 0 1 0 2 0 4 0 10 2 14 3 8 3 12 4 12 5 6 5 16 6 7 6 10 6 25 8 9 8 11 9 18 11 24 12 13 14 15 14 27 16 17 16 20 16 27 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010172502 -686.977924457930 -1.26319 0.25908 -1.00410 -1.41786 0.39343 -1.02444 -1.07396 -0.17673 -1.25069 1.90313 4.83738 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 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 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-.0149,-2.1994,-.7244;-.1734,-2.8759,-1.391;-.011,-2.664,.1503;1.7541,.6737,-.406;1.4265,-1.2776,-.888;-1.3196,-.4591,1.6298;-1.8565,-.3293,-.0518;-2.7597,-.6245,-.2077;1.4295,1.5829,-.0586;1.289,1.4937,.9539;-1.2739,-1.0313,-.4216;.4878,1.7736,-.4949;2.2113,-.6813,-.9146;2.4256,-.5872,-1.8502;-.0763,-3.1924,1.7628;.8404,-3.31,2.0325;-.8587,-.6039,2.486;-1.5363,-.5057,3.1634;1.0347,1.3393,2.445;1.8264,.9567,2.8394;.3453,.6394,2.5226;-.8682,2.0674,-3.7301;-1.7368,2.4262,-3.938;-.2596,2.7676,-3.9868;-.8256,1.9986,-1.0095;-1.3128,1.1896,-.7385;-.8262,2.002,-1.9943;-.3425,-2.3396,2.1589; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 605.9713362792 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 2.415e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.092 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 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-.0149,-2.1994,-.7244;-.1734,-2.8759,-1.391;-.011,-2.664,.1503;1.7541,.6737,-.406;1.4265,-1.2776,-.888;-1.3196,-.4591,1.6298;-1.8565,-.3293,-.0518;-2.7597,-.6245,-.2077;1.4295,1.5829,-.0586;1.289,1.4937,.9539;-1.2739,-1.0313,-.4216;.4878,1.7736,-.4949;2.2113,-.6813,-.9146;2.4256,-.5872,-1.8502;-.0763,-3.1924,1.7628;.8404,-3.31,2.0325;-.8587,-.6039,2.486;-1.5363,-.5057,3.1634;1.0347,1.3393,2.445;1.8264,.9567,2.8394;.3453,.6394,2.5226;-.8682,2.0674,-3.7301;-1.7368,2.4262,-3.938;-.2596,2.7676,-3.9868;-.8256,1.9986,-1.0095;-1.3128,1.1896,-.7385;-.8262,2.002,-1.9943;-.3425,-2.3396,2.1589; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 2000 GEPOL Volume 1052.6735 GEPOL Surface-area 850.1003 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -687.04549450 605.97133628 -1293.01683078 -2140.52966839 847.51283761 -0.14038143 -1369.67807141 682.63257691 2.00646456 44.999984173575 44.999984173575 89.999968347151 -45.137738414475 -4.028000528103 -49.165738942578 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.2670 -530.6302 -530.6270 -530.6023 -530.5960 -530.5415 -530.5367 -530.3221 -530.3034 -31.7693 -30.8825 -30.6890 -30.6848 -30.4765 -30.3112 -30.2646 -29.9821 -29.9355 -17.0656 -16.9865 -16.7232 -16.3935 -16.3175 -16.3015 -16.1953 -16.1869 -16.1476 -15.9364 -13.6407 -13.4681 -13.1163 -12.9029 -12.5627 -12.4102 -12.2080 -12.0797 -11.7666 -10.5655 -10.5387 -10.4859 -10.4331 -10.3718 -10.3121 -10.2437 -10.2130 2.7656 3.7467 4.0945 4.3410 4.5117 5.0967 5.2998 6.1949 6.2148 7.5104 7.5612 7.8830 8.3488 8.8781 9.0949 9.2705 9.6171 10.3004 10.4862 21.0574 21.3123 21.8893 22.4663 23.1012 23.3179 23.4616 23.6534 23.8889 24.1345 24.8529 25.1737 25.4981 25.7185 26.0803 26.2287 26.5030 26.9353 26.9439 27.4408 27.6723 27.9212 28.2878 28.7413 29.2274 30.3169 30.6559 31.0676 31.2129 31.4948 31.5763 31.6664 31.9648 32.1617 32.3333 32.9522 33.1170 33.4454 33.8676 34.4142 34.6514 35.0283 37.1851 37.7254 39.2582 39.7743 46.2733 46.8038 46.9243 47.1316 47.7380 47.8017 47.8832 47.9270 47.9966 48.0401 48.1154 48.1657 48.2157 48.2980 48.3234 48.3471 48.3786 48.4057 48.5025 48.6751 48.7488 48.9337 49.0203 49.6692 49.8999 49.9951 51.3823 51.7304 52.6504 53.1519 53.3066 53.6506 53.6729 53.8285 54.5198 64.9773 67.4332 68.1587 68.6099 68.8974 69.5400 69.8105 71.1880 72.4984 72.5716 73.4549 73.5744 73.8496 74.3899 74.9324 75.2535 75.3700 78.4755 79.5729 686.3156 687.8105 691.1738 691.4123 692.7015 695.0672 695.8356 696.1662 698.5946 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 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.892699 0.477508 0.476623 0.501243 0.479075 0.477009 -0.887653 0.477334 -0.915042 0.502504 0.480206 0.504433 -0.903969 0.473436 -0.901172 0.465597 -0.887171 0.476356 -0.902325 0.473393 0.477217 -0.866511 0.473379 0.473624 -0.941662 0.473842 0.470777 0.464644 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8927 0.5225 0.5234 0.4988 0.5209 0.5230 8.8877 0.5227 8.9150 0.4975 0.5198 0.4956 8.9040 0.5266 8.9012 0.5344 8.8872 0.5236 8.9023 0.5266 0.5228 8.8665 0.5266 0.5264 8.9417 0.5262 0.5292 0.5354 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8927 0.4775 0.4766 0.5012 0.4791 0.4770 -0.8877 0.4773 -0.9150 0.5025 0.4802 0.5044 -0.9040 0.4734 -0.9012 0.4656 -0.8872 0.4764 -0.9023 0.4734 0.4772 -0.8665 0.4734 0.4736 -0.9417 0.4738 0.4708 0.4646 1.7074 0.7576 0.7964 0.7771 0.7934 0.7917 1.7126 0.7578 1.6615 0.7747 0.7886 0.7691 1.6634 0.7608 1.6501 0.7679 1.7116 0.7583 1.6657 0.7608 0.7955 1.6890 0.7601 0.7598 1.6244 0.7974 0.8050 0.8036 1.7074 0.7576 0.7964 0.7771 0.7934 0.7917 1.7126 0.7578 1.6615 0.7747 0.7886 0.7691 1.6634 0.7608 1.6501 0.7679 1.7116 0.7583 1.6657 0.7608 0.7955 1.6890 0.7601 0.7598 1.6244 0.7974 0.8050 0.8036 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7556 0.6214 0.1470 0.1442 0.1727 0.5474 0.2270 0.6440 0.1420 0.6467 0.7561 0.6407 0.1366 0.5483 0.5030 0.2264 0.2658 0.7609 0.7693 0.6810 0.7572 0.1478 0.1229 0.7611 0.6462 0.7614 0.7615 0.1543 0.6588 0.6494 0 1 0 2 0 4 0 10 2 14 3 8 3 12 4 12 5 6 5 16 6 7 6 10 6 25 8 9 8 11 9 18 11 24 12 13 14 15 14 27 16 17 16 20 16 27 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010172502 -686.977903361853 -1.26319 0.25874 -1.00444 -1.41786 0.39380 -1.02407 -1.07396 -0.17651 -1.25047 1.90297 4.83697