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 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.2117,.6439,-2.0255;.2238,-.1829,-2.3124;.3823,.9809,-1.3283;1.5382,-.5449,.2968;-1.5232,-.1009,2.1161;-1.676,-.3326,1.1704;-1.9534,-.7529,-.4717;-1.3648,-.2001,-1.0359;-.9199,-.7785,2.4357;-2.8506,-.4821,-.7091;1.4727,-1.522,.3108;.6081,-1.6933,.7088;.9649,-1.8674,-2.3874;1.1702,-1.8349,-1.4298;.1799,-2.4158,-2.4436;1.4731,1.2353,.1171;.9701,1.6188,.8795;2.3031,1.719,.0682;-.0269,2.1408,2.1246;-.5749,2.8373,1.7498;-.6146,1.3485,2.1607; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 387.2596501703 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 3.207e-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 0.005 sec Total time needed 0.010 sec 0 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" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.2117,.6439,-2.0255;.2238,-.1829,-2.3124;.3823,.9809,-1.3283;1.5382,-.5449,.2968;-1.5232,-.1009,2.1161;-1.676,-.3326,1.1704;-1.9534,-.7529,-.4717;-1.3648,-.2001,-1.0359;-.9199,-.7785,2.4357;-2.8506,-.4821,-.7091;1.4727,-1.522,.3108;.6081,-1.6933,.7088;.9649,-1.8674,-2.3874;1.1702,-1.8349,-1.4298;.1799,-2.4158,-2.4436;1.4731,1.2353,.1171;.9701,1.6188,.8795;2.3031,1.719,.0682;-.0269,2.1408,2.1246;-.5749,2.8373,1.7498;-.6146,1.3485,2.1607; 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 1538 GEPOL Volume 824.4324 GEPOL Surface-area 680.0576 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00597711 387.25965017 -921.26562728 -1507.08771688 585.82208959 -0.06523336 -1064.67731291 530.67133580 2.00628382 35.000035130247 35.000035130247 70.000070260494 -35.079575696178 -3.125078135916 -38.204653832095 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.2619 -530.0867 -530.0818 -530.0578 -530.0402 -529.9968 -529.8183 -30.4991 -30.2229 -30.1736 -29.9500 -29.8390 -29.6059 -29.4681 -16.1745 -15.9384 -15.8978 -15.8084 -15.7810 -15.7432 -15.5773 -13.2513 -13.0314 -12.4445 -12.2550 -12.1521 -11.7934 -11.4696 -10.1904 -10.0567 -10.0276 -9.9761 -9.9036 -9.8628 -9.7324 2.6696 4.2644 4.3499 4.9403 5.1273 6.4848 6.6034 7.9119 8.1507 8.5957 9.1349 9.3232 9.7332 9.9962 22.0109 22.7080 22.8442 23.4644 24.0031 24.3469 24.8045 25.0025 25.2921 25.6449 25.9092 26.3296 26.6923 26.9609 27.7188 28.0397 28.2335 28.4806 28.9206 29.5527 30.3360 30.9548 31.6569 31.8289 31.8488 32.6206 33.3162 33.5750 33.8128 33.8938 34.4743 36.2556 36.7751 37.4786 38.6865 47.1685 47.5190 48.0452 48.2327 48.3132 48.3512 48.5076 48.5319 48.6052 48.6604 48.7230 48.7794 48.8532 48.8792 48.9358 49.0902 49.2597 49.3847 49.5150 49.6440 51.0156 51.3698 52.1557 53.4326 53.6549 54.2637 54.9113 55.5496 67.5717 68.5093 68.9465 69.0896 69.3192 69.7100 70.1522 73.7279 74.1999 74.4964 74.7812 75.1311 75.5816 75.9357 687.4925 688.4352 691.5530 693.1501 695.4779 695.7038 696.4493 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.941417 0.445523 0.453814 0.460821 -0.919048 0.463227 -0.917781 0.454031 0.460667 0.459506 -0.913320 0.455148 -0.915143 0.453730 0.455225 -0.902451 0.470203 0.468754 -0.916054 0.460140 0.464424 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9414 0.5545 0.5462 0.5392 8.9190 0.5368 8.9178 0.5460 0.5393 0.5405 8.9133 0.5449 8.9151 0.5463 0.5448 8.9025 0.5298 0.5312 8.9161 0.5399 0.5356 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9414 0.4455 0.4538 0.4608 -0.9190 0.4632 -0.9178 0.4540 0.4607 0.4595 -0.9133 0.4551 -0.9151 0.4537 0.4552 -0.9025 0.4702 0.4688 -0.9161 0.4601 0.4644 1.6028 0.8267 0.8164 0.8117 1.6246 0.8132 1.6211 0.8246 0.7729 0.7732 1.6271 0.7837 1.6189 0.8207 0.7783 1.6815 0.8051 0.7653 1.6300 0.7727 0.8102 1.6028 0.8267 0.8164 0.8117 1.6246 0.8132 1.6211 0.8246 0.7729 0.7732 1.6271 0.7837 1.6189 0.8207 0.7783 1.6815 0.8051 0.7653 1.6300 0.7727 0.8102 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6890 0.6942 0.1729 0.1392 0.1215 0.6756 0.1337 0.6510 0.7704 0.1629 0.1606 0.6487 0.7739 0.7693 0.1468 0.6725 0.7775 0.6240 0.7630 0.1781 0.7735 0.6477 0 1 0 2 0 7 1 12 2 15 3 10 3 15 4 5 4 8 4 20 5 6 6 7 6 9 10 11 10 13 12 13 12 14 15 16 15 17 16 18 18 19 18 20 -0.007392429 -533.957527363917 -0.84574 0.05023 -0.79551 0.40444 0.09544 0.49988 0.53527 0.19797 0.73325 1.19179 3.02930 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 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.2091,.6446,-2.0298;.2233,-.1855,-2.3126;.3843,.9808,-1.3316;1.539,-.5458,.2963;-1.5215,-.1106,2.1197;-1.6824,-.3317,1.1723;-1.9593,-.7457,-.471;-1.3649,-.2003,-1.0368;-.9089,-.787,2.4253;-2.8501,-.4677,-.7065;1.4697,-1.5226,.3179;.6042,-1.6859,.7072;.9702,-1.8738,-2.3837;1.1814,-1.8307,-1.4268;.1727,-2.41,-2.4276;1.4753,1.233,.1166;.9607,1.6321,.8631;2.3036,1.7197,.0672;-.0272,2.1322,2.1257;-.574,2.8299,1.7511;-.6162,1.3408,2.1586; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 387.1971014218 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 3.217e-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 0.005 sec Total time needed 0.011 sec 0 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" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.2091,.6446,-2.0298;.2233,-.1855,-2.3126;.3843,.9808,-1.3316;1.539,-.5458,.2963;-1.5215,-.1106,2.1197;-1.6824,-.3317,1.1723;-1.9593,-.7457,-.471;-1.3649,-.2003,-1.0368;-.9089,-.787,2.4253;-2.8501,-.4677,-.7065;1.4697,-1.5226,.3179;.6042,-1.6859,.7072;.9702,-1.8738,-2.3837;1.1814,-1.8307,-1.4268;.1727,-2.41,-2.4276;1.4753,1.233,.1166;.9607,1.6321,.8631;2.3036,1.7197,.0672;-.0272,2.1322,2.1257;-.574,2.8299,1.7511;-.6162,1.3408,2.1586; 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 1534 GEPOL Volume 824.5412 GEPOL Surface-area 680.0644 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00605596 387.19710142 -921.20315738 -1506.91609236 585.71293497 -0.06560035 -1064.68029574 530.67423977 2.00627846 35.000029528755 35.000029528755 70.000059057510 -35.079836925464 -3.125009071707 -38.204845997171 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.2624 -530.0848 -530.0767 -530.0586 -530.0384 -530.0096 -529.8250 -30.5019 -30.2251 -30.1797 -29.9557 -29.8423 -29.6094 -29.4749 -16.1657 -15.9456 -15.9103 -15.8190 -15.7827 -15.7365 -15.5750 -13.2498 -13.0305 -12.4520 -12.2559 -12.1595 -11.7926 -11.4809 -10.1855 -10.0575 -10.0266 -9.9823 -9.9058 -9.8642 -9.7397 2.6691 4.2646 4.3364 4.9570 5.1287 6.5182 6.5951 7.9115 8.1623 8.5852 9.1402 9.3082 9.7200 9.9815 22.0078 22.7179 22.8511 23.4657 24.0154 24.3443 24.8182 25.0161 25.2983 25.6579 25.9147 26.3276 26.7143 26.9719 27.7148 28.0382 28.2382 28.4777 28.9035 29.5480 30.3062 30.9263 31.6594 31.8120 31.8238 32.6251 33.3068 33.5650 33.8158 33.9011 34.5033 36.3047 36.8506 37.5249 38.7219 47.1953 47.5291 48.0326 48.2260 48.3072 48.3509 48.5007 48.5224 48.6134 48.6638 48.7234 48.7707 48.8445 48.8777 48.9339 49.0931 49.2658 49.3957 49.5353 49.6485 50.9625 51.3108 52.1261 53.4416 53.6721 54.2471 54.9112 55.5602 67.5645 68.5286 68.9269 69.1004 69.3518 69.6882 70.1012 73.7863 74.1730 74.4302 74.7231 75.1510 75.5528 75.9333 687.4854 688.4313 691.5615 693.1378 695.4840 695.6974 696.4149 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.941033 0.445134 0.453757 0.460800 -0.919049 0.463268 -0.917258 0.453791 0.460852 0.459630 -0.913364 0.455113 -0.915320 0.453628 0.455202 -0.902336 0.470086 0.468784 -0.915983 0.460119 0.464180 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9410 0.5549 0.5462 0.5392 8.9190 0.5367 8.9173 0.5462 0.5391 0.5404 8.9134 0.5449 8.9153 0.5464 0.5448 8.9023 0.5299 0.5312 8.9160 0.5399 0.5358 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9410 0.4451 0.4538 0.4608 -0.9190 0.4633 -0.9173 0.4538 0.4609 0.4596 -0.9134 0.4551 -0.9153 0.4536 0.4552 -0.9023 0.4701 0.4688 -0.9160 0.4601 0.4642 1.6029 0.8269 0.8164 0.8118 1.6248 0.8131 1.6219 0.8249 0.7729 0.7730 1.6273 0.7838 1.6186 0.8209 0.7784 1.6815 0.8052 0.7653 1.6302 0.7726 0.8105 1.6029 0.8269 0.8164 0.8118 1.6248 0.8131 1.6219 0.8249 0.7729 0.7730 1.6273 0.7838 1.6186 0.8209 0.7784 1.6815 0.8052 0.7653 1.6302 0.7726 0.8105 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.6896 0.6943 0.1723 0.1389 0.1214 0.6757 0.1338 0.6509 0.7700 0.1633 0.1606 0.6496 0.7737 0.7691 0.1468 0.6726 0.7774 0.6241 0.7629 0.1782 0.7735 0.6477 0 1 0 2 0 7 1 12 2 15 3 10 3 15 4 5 4 8 4 20 5 6 6 7 6 9 10 11 10 13 12 13 12 14 15 16 15 17 16 18 18 19 18 20 -0.007396498 -533.957668206314 -0.85203 0.04666 -0.80536 0.45300 0.09674 0.54974 0.50643 0.19954 0.70597 1.20383 3.05990 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 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.2076,.6438,-2.036;.2278,-.1857,-2.3157;.3843,.9833,-1.3382;1.5388,-.5413,.2979;-1.5184,-.1221,2.1212;-1.6834,-.3353,1.1725;-1.9669,-.7361,-.4716;-1.3667,-.1961,-1.0362;-.8967,-.7957,2.4157;-2.853,-.4477,-.7035;1.4692,-1.5178,.3239;.6022,-1.6781,.706;.9734,-1.8807,-2.3758;1.1869,-1.8306,-1.4194;.1657,-2.4052,-2.4106;1.4741,1.2371,.1098;.9658,1.6215,.8672;2.3024,1.7241,.0634;-.0305,2.1265,2.1218;-.5809,2.8198,1.7442;-.6158,1.3322,2.1581; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 387.2221059754 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 3.211e-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 0.006 sec Total time needed 0.012 sec 0 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" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.2076,.6438,-2.036;.2278,-.1857,-2.3157;.3843,.9833,-1.3382;1.5388,-.5413,.2979;-1.5184,-.1221,2.1212;-1.6834,-.3353,1.1725;-1.9669,-.7361,-.4716;-1.3667,-.1961,-1.0362;-.8967,-.7957,2.4157;-2.853,-.4477,-.7035;1.4692,-1.5178,.3239;.6022,-1.6781,.706;.9734,-1.8807,-2.3758;1.1869,-1.8306,-1.4194;.1657,-2.4052,-2.4106;1.4741,1.2371,.1098;.9658,1.6215,.8672;2.3024,1.7241,.0634;-.0305,2.1265,2.1218;-.5809,2.8198,1.7442;-.6158,1.3322,2.1581; 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 1534 GEPOL Volume 824.7201 GEPOL Surface-area 680.1521 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00607796 387.22210598 -921.22818394 -1506.92818211 585.69999817 -0.06585346 -1064.68323346 530.67715549 2.00627297 35.000025256895 35.000025256895 70.000050513790 -35.080176036047 -3.124977443223 -38.205153479271 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.2621 -530.0822 -530.0777 -530.0596 -530.0410 -530.0084 -529.8262 -30.5053 -30.2287 -30.1826 -29.9606 -29.8414 -29.6109 -29.4789 -16.1713 -15.9506 -15.9074 -15.8287 -15.7797 -15.7208 -15.5803 -13.2506 -13.0306 -12.4588 -12.2521 -12.1649 -11.7962 -11.4838 -10.1906 -10.0536 -10.0280 -9.9875 -9.9028 -9.8657 -9.7387 2.6652 4.2658 4.3290 4.9625 5.1327 6.5414 6.5978 7.9062 8.1668 8.5849 9.1379 9.3016 9.7187 9.9831 22.0093 22.7376 22.8401 23.4774 24.0129 24.3448 24.8055 25.0258 25.2986 25.6718 25.9173 26.3195 26.7330 26.9803 27.7109 28.0293 28.2367 28.4650 28.9039 29.5586 30.3337 30.9092 31.6608 31.7958 31.8239 32.6180 33.3158 33.5629 33.8066 33.9007 34.5239 36.3682 36.8718 37.5449 38.7290 47.2032 47.5288 48.0335 48.2224 48.3016 48.3474 48.5010 48.5276 48.6034 48.6678 48.7286 48.7660 48.8407 48.8749 48.9356 49.0964 49.2741 49.3913 49.5470 49.6468 50.9309 51.3060 52.1170 53.4358 53.6748 54.2519 54.9133 55.5553 67.5574 68.5152 68.8984 69.0959 69.3485 69.6827 70.0929 73.8014 74.1620 74.4699 74.7270 75.1233 75.5450 75.9215 687.4984 688.4316 691.5563 693.1443 695.4661 695.7148 696.3852 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.940650 0.444765 0.453851 0.460752 -0.919096 0.463334 -0.917112 0.453818 0.460903 0.459894 -0.913521 0.455298 -0.915390 0.453517 0.454839 -0.902289 0.470137 0.468834 -0.915982 0.460057 0.464042 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9407 0.5552 0.5461 0.5392 8.9191 0.5367 8.9171 0.5462 0.5391 0.5401 8.9135 0.5447 8.9154 0.5465 0.5452 8.9023 0.5299 0.5312 8.9160 0.5399 0.5360 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9407 0.4448 0.4539 0.4608 -0.9191 0.4633 -0.9171 0.4538 0.4609 0.4599 -0.9135 0.4553 -0.9154 0.4535 0.4548 -0.9023 0.4701 0.4688 -0.9160 0.4601 0.4640 1.6032 0.8272 0.8163 0.8119 1.6250 0.8130 1.6221 0.8249 0.7730 0.7727 1.6273 0.7838 1.6183 0.8210 0.7787 1.6818 0.8052 0.7653 1.6300 0.7727 0.8107 1.6032 0.8272 0.8163 0.8119 1.6250 0.8130 1.6221 0.8249 0.7730 0.7727 1.6273 0.7838 1.6183 0.8210 0.7787 1.6818 0.8052 0.7653 1.6300 0.7727 0.8107 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6907 0.6944 0.1717 0.1382 0.1213 0.6756 0.1340 0.6508 0.7698 0.1634 0.1606 0.6502 0.7735 0.7687 0.1470 0.6726 0.7776 0.6243 0.7629 0.1780 0.7736 0.6477 0 1 0 2 0 7 1 12 2 15 3 10 3 15 4 5 4 8 4 20 5 6 6 7 6 9 10 11 10 13 12 13 12 14 15 16 15 17 16 18 18 19 18 20 -0.007402892 -533.957726157380 -0.84008 0.04417 -0.79591 0.46927 0.09994 0.56922 0.51181 0.20003 0.71184 1.21005 3.07569 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 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.2037,.6441,-2.0444;.2318,-.1863,-2.3198;.3878,.9858,-1.3476;1.5411,-.5335,.3023;-1.512,-.1424,2.122;-1.6806,-.345,1.1715;-1.977,-.7197,-.4748;-1.3699,-.1877,-1.0387;-.8783,-.8116,2.402;-2.859,-.4129,-.6984;1.4703,-1.5097,.3337;.5983,-1.6664,.7055;.9741,-1.8903,-2.3607;1.1889,-1.8327,-1.4048;.1578,-2.4027,-2.3855;1.4753,1.2414,.1015;.9646,1.6202,.8598;2.3023,1.731,.0591;-.0352,2.1147,2.1173;-.591,2.803,1.7384;-.6152,1.3165,2.1565; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 387.3356201177 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 3.214e-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 0.006 sec Total time needed 0.012 sec 0 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" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.2037,.6441,-2.0444;.2318,-.1863,-2.3198;.3878,.9858,-1.3476;1.5411,-.5335,.3023;-1.512,-.1424,2.122;-1.6806,-.345,1.1715;-1.977,-.7197,-.4748;-1.3699,-.1877,-1.0387;-.8783,-.8116,2.402;-2.859,-.4129,-.6984;1.4703,-1.5097,.3337;.5983,-1.6664,.7055;.9741,-1.8903,-2.3607;1.1889,-1.8327,-1.4048;.1578,-2.4027,-2.3855;1.4753,1.2414,.1015;.9646,1.6202,.8598;2.3023,1.731,.0591;-.0352,2.1147,2.1173;-.591,2.803,1.7384;-.6152,1.3165,2.1565; 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 1531 GEPOL Volume 824.6874 GEPOL Surface-area 679.8029 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00613154 387.33562012 -921.34175166 -1507.11675346 585.77500181 -0.06631481 -1064.68431821 530.67818667 2.00627112 35.000015150588 35.000015150588 70.000030301176 -35.080144547208 -3.124932480744 -38.205077027952 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.2657 -530.0842 -530.0826 -530.0609 -530.0510 -529.9983 -529.8270 -30.5081 -30.2320 -30.1826 -29.9644 -29.8388 -29.6110 -29.4829 -16.1725 -15.9538 -15.9025 -15.8311 -15.7781 -15.7048 -15.5835 -13.2502 -13.0296 -12.4636 -12.2564 -12.1691 -11.7987 -11.4899 -10.1922 -10.0521 -10.0297 -9.9922 -9.9019 -9.8663 -9.7373 2.6567 4.2639 4.3242 4.9554 5.1383 6.5598 6.6168 7.9020 8.1694 8.5870 9.1393 9.3026 9.7178 9.9793 22.0019 22.7496 22.8333 23.4824 24.0054 24.3493 24.8021 25.0299 25.3017 25.6779 25.9174 26.3161 26.7510 26.9977 27.7112 28.0177 28.2220 28.4481 28.9089 29.5768 30.3416 30.8990 31.6577 31.7822 31.8267 32.6227 33.3301 33.5529 33.7919 33.9070 34.5424 36.4293 36.8842 37.5866 38.7354 47.2299 47.5234 48.0318 48.2211 48.3016 48.3459 48.4966 48.5289 48.5996 48.6732 48.7345 48.7639 48.8393 48.8745 48.9381 49.1000 49.2897 49.3908 49.5531 49.6448 50.8851 51.2791 52.1025 53.4254 53.6861 54.2566 54.9151 55.5518 67.5597 68.5078 68.8948 69.0931 69.3200 69.6472 70.0643 73.8165 74.1660 74.4752 74.6966 75.1178 75.5412 75.9082 687.5080 688.4326 691.5521 693.1665 695.4473 695.7513 696.3570 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.940252 0.444480 0.453889 0.460826 -0.919163 0.463464 -0.916919 0.453893 0.460990 0.460207 -0.913815 0.455452 -0.915575 0.453304 0.454341 -0.902157 0.470189 0.468962 -0.915934 0.460022 0.463794 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9403 0.5555 0.5461 0.5392 8.9192 0.5365 8.9169 0.5461 0.5390 0.5398 8.9138 0.5445 8.9156 0.5467 0.5457 8.9022 0.5298 0.5310 8.9159 0.5400 0.5362 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9403 0.4445 0.4539 0.4608 -0.9192 0.4635 -0.9169 0.4539 0.4610 0.4602 -0.9138 0.4555 -0.9156 0.4533 0.4543 -0.9022 0.4702 0.4690 -0.9159 0.4600 0.4638 1.6034 0.8273 0.8162 0.8119 1.6252 0.8128 1.6224 0.8249 0.7731 0.7724 1.6273 0.7839 1.6176 0.8212 0.7791 1.6822 0.8052 0.7652 1.6300 0.7727 0.8110 1.6034 0.8273 0.8162 0.8119 1.6252 0.8128 1.6224 0.8249 0.7731 0.7724 1.6273 0.7839 1.6176 0.8212 0.7791 1.6822 0.8052 0.7652 1.6300 0.7727 0.8110 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.6919 0.6945 0.1708 0.1371 0.1212 0.6752 0.1345 0.6505 0.7694 0.1637 0.1606 0.6510 0.7732 0.7680 0.1474 0.6726 0.7780 0.6244 0.7628 0.1777 0.7736 0.6478 0 1 0 2 0 7 1 12 2 15 3 10 3 15 4 5 4 8 4 20 5 6 6 7 6 9 10 11 10 13 12 13 12 14 15 16 15 17 16 18 18 19 18 20 -0.007412717 -533.957792571670 -0.83649 0.04178 -0.79472 0.50072 0.10496 0.60569 0.50883 0.20142 0.71025 1.22592 3.11605 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 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.1951,.647,-2.0604;.2353,-.1894,-2.3229;.3956,.9915,-1.3644;1.5479,-.5171,.3069;-1.4974,-.1817,2.1204;-1.6723,-.3671,1.1673;-1.9936,-.6873,-.4848;-1.3748,-.1681,-1.0463;-.8508,-.8464,2.3796;-2.8688,-.3399,-.688;1.4765,-1.4931,.3511;.5963,-1.6448,.7084;.9666,-1.9084,-2.3311;1.1902,-1.8347,-1.3779;.1435,-2.4083,-2.3348;1.4778,1.2517,.0858;.962,1.6187,.8467;2.3025,1.746,.0523;-.0452,2.092,2.1083;-.6124,2.7699,1.7271;-.6133,1.2855,2.1514; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 387.5871760723 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 3.217e-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 0.005 sec Total time needed 0.010 sec 0 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" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.1951,.647,-2.0604;.2353,-.1894,-2.3229;.3956,.9915,-1.3644;1.5479,-.5171,.3069;-1.4974,-.1817,2.1204;-1.6723,-.3671,1.1673;-1.9936,-.6873,-.4848;-1.3748,-.1681,-1.0463;-.8508,-.8464,2.3796;-2.8688,-.3399,-.688;1.4765,-1.4931,.3511;.5963,-1.6448,.7084;.9666,-1.9084,-2.3311;1.1902,-1.8347,-1.3779;.1435,-2.4083,-2.3348;1.4778,1.2517,.0858;.962,1.6187,.8467;2.3025,1.746,.0523;-.0452,2.092,2.1083;-.6124,2.7699,1.7271;-.6133,1.2855,2.1514; 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 1533 GEPOL Volume 824.4272 GEPOL Surface-area 678.6678 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00620830 387.58717607 -921.59338437 -1507.56299745 585.96961308 -0.06713102 -1064.68006758 530.67385928 2.00627947 34.999996925257 34.999996925257 69.999993850514 -35.079329781281 -3.124831181271 -38.204160962551 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.2730 -530.0980 -530.0834 -530.0738 -530.0626 -529.9803 -529.8289 -30.5111 -30.2334 -30.1781 -29.9685 -29.8331 -29.6104 -29.4868 -16.1748 -15.9554 -15.8905 -15.8198 -15.7837 -15.6908 -15.5853 -13.2504 -13.0267 -12.4665 -12.2642 -12.1747 -11.8022 -11.4992 -10.1953 -10.0510 -10.0304 -9.9955 -9.9022 -9.8669 -9.7365 2.6396 4.2581 4.3218 4.9259 5.1484 6.5603 6.6790 7.8964 8.1655 8.5913 9.1472 9.3083 9.7145 9.9738 21.9842 22.7616 22.8317 23.4901 23.9947 24.3570 24.7916 25.0350 25.3128 25.6821 25.9162 26.3096 26.7720 27.0214 27.7170 27.9778 28.2048 28.4135 28.9271 29.5969 30.3557 30.8895 31.6352 31.7658 31.8592 32.6265 33.3537 33.5299 33.7614 33.9280 34.5660 36.5298 36.8781 37.6541 38.7564 47.2753 47.5044 48.0276 48.2224 48.3066 48.3475 48.4907 48.5316 48.5937 48.6837 48.7401 48.7671 48.8428 48.8753 48.9422 49.1045 49.3239 49.3892 49.5542 49.6457 50.8342 51.2492 52.0721 53.4170 53.7026 54.2568 54.9267 55.5421 67.5507 68.4897 68.9282 69.0832 69.2452 69.5828 70.0284 73.8514 74.1652 74.4683 74.6454 75.1216 75.5180 75.8863 687.5250 688.4332 691.5531 693.2023 695.4264 695.8003 696.3267 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.939902 0.444164 0.453978 0.460953 -0.919100 0.463592 -0.916575 0.453847 0.461208 0.460634 -0.914129 0.455438 -0.916008 0.453003 0.453734 -0.901971 0.470306 0.469220 -0.915853 0.459981 0.463478 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9399 0.5558 0.5460 0.5390 8.9191 0.5364 8.9166 0.5462 0.5388 0.5394 8.9141 0.5446 8.9160 0.5470 0.5463 8.9020 0.5297 0.5308 8.9159 0.5400 0.5365 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9399 0.4442 0.4540 0.4610 -0.9191 0.4636 -0.9166 0.4538 0.4612 0.4606 -0.9141 0.4554 -0.9160 0.4530 0.4537 -0.9020 0.4703 0.4692 -0.9159 0.4600 0.4635 1.6036 0.8274 0.8162 0.8119 1.6257 0.8125 1.6226 0.8249 0.7733 0.7721 1.6273 0.7844 1.6166 0.8216 0.7796 1.6829 0.8050 0.7650 1.6300 0.7727 0.8115 1.6036 0.8274 0.8162 0.8119 1.6257 0.8125 1.6226 0.8249 0.7733 0.7721 1.6273 0.7844 1.6166 0.8216 0.7796 1.6829 0.8050 0.7650 1.6300 0.7727 0.8115 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.6936 0.6945 0.1696 0.1356 0.1212 0.6744 0.1354 0.6501 0.7686 0.1641 0.1606 0.6522 0.7729 0.7670 0.1484 0.6722 0.7786 0.6244 0.7626 0.1775 0.7736 0.6479 0 1 0 2 0 7 1 12 2 15 3 10 3 15 4 5 4 8 4 20 5 6 6 7 6 9 10 11 10 13 12 13 12 14 15 16 15 17 16 18 18 19 18 20 -0.007430439 -533.957853844260 -0.83090 0.03951 -0.79139 0.54560 0.11250 0.65811 0.52148 0.20581 0.72729 1.26030 3.20342 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 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.1952,.6476,-2.0577;.2331,-.1895,-2.3215;.3967,.9907,-1.3619;1.5486,-.5173,.3061;-1.5012,-.1747,2.1196;-1.6715,-.3652,1.1672;-1.9886,-.689,-.484;-1.3748,-.1655,-1.047;-.8656,-.8438,2.3897;-2.8657,-.3529,-.6915;1.4817,-1.4937,.3449;.606,-1.6522,.7106;.9614,-1.9056,-2.3344;1.1855,-1.8355,-1.3816;.144,-2.4123,-2.3424;1.4783,1.2513,.0883;.961,1.6222,.8463;2.3033,1.745,.0542;-.0437,2.0939,2.1091;-.6097,2.7737,1.73;-.6133,1.2887,2.1511; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 387.6235494102 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 3.212e-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 0.013 sec 0 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" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.1952,.6476,-2.0577;.2331,-.1895,-2.3215;.3967,.9907,-1.3619;1.5486,-.5173,.3061;-1.5012,-.1747,2.1196;-1.6715,-.3652,1.1672;-1.9886,-.689,-.484;-1.3748,-.1655,-1.047;-.8656,-.8438,2.3897;-2.8657,-.3529,-.6915;1.4817,-1.4937,.3449;.606,-1.6522,.7106;.9614,-1.9056,-2.3344;1.1855,-1.8355,-1.3816;.144,-2.4123,-2.3424;1.4783,1.2513,.0883;.961,1.6222,.8463;2.3033,1.745,.0542;-.0437,2.0939,2.1091;-.6097,2.7737,1.73;-.6133,1.2887,2.1511; 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 1534 GEPOL Volume 824.0644 GEPOL Surface-area 678.6804 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00622477 387.62354941 -921.62977418 -1507.66405697 586.03428279 -0.06680006 -1064.69381905 530.68759428 2.00625345 34.999999801318 34.999999801318 69.999999602636 -35.081186207928 -3.125050211538 -38.206236419466 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.2718 -530.0916 -530.0826 -530.0655 -530.0588 -529.9791 -529.8260 -30.5133 -30.2390 -30.1839 -29.9702 -29.8378 -29.6158 -29.4874 -16.1748 -15.9588 -15.8966 -15.8254 -15.7979 -15.7106 -15.5853 -13.2497 -13.0315 -12.4633 -12.2622 -12.1718 -11.7979 -11.4942 -10.1936 -10.0529 -10.0327 -9.9953 -9.9047 -9.8660 -9.7359 2.6516 4.2626 4.3318 4.9353 5.1516 6.5676 6.6595 7.9050 8.1783 8.6023 9.1511 9.3205 9.7266 9.9857 21.9912 22.7594 22.8351 23.4894 23.9923 24.3566 24.7981 25.0319 25.3108 25.6751 25.9204 26.3165 26.7688 27.0220 27.7225 27.9923 28.2032 28.4142 28.9280 29.5902 30.3480 30.9135 31.6519 31.7796 31.8674 32.6309 33.3586 33.5393 33.7607 33.9296 34.5582 36.4755 36.8506 37.6412 38.7463 47.2747 47.5073 48.0289 48.2254 48.3057 48.3456 48.4903 48.5274 48.5944 48.6757 48.7334 48.7640 48.8382 48.8720 48.9421 49.1010 49.3123 49.3884 49.5457 49.6436 50.8649 51.2619 52.0880 53.4148 53.7016 54.2576 54.9231 55.5413 67.5945 68.5177 68.9904 69.1049 69.2949 69.6443 70.0439 73.8557 74.1881 74.4957 74.6725 75.1699 75.5626 75.9256 687.5289 688.4434 691.5668 693.2134 695.4460 695.8054 696.3476 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.940155 0.444400 0.453981 0.461024 -0.919377 0.463895 -0.916781 0.453975 0.461203 0.460359 -0.914070 0.455430 -0.916197 0.453260 0.453810 -0.902050 0.470402 0.469197 -0.915939 0.459940 0.463695 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9402 0.5556 0.5460 0.5390 8.9194 0.5361 8.9168 0.5460 0.5388 0.5396 8.9141 0.5446 8.9162 0.5467 0.5462 8.9020 0.5296 0.5308 8.9159 0.5401 0.5363 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9402 0.4444 0.4540 0.4610 -0.9194 0.4639 -0.9168 0.4540 0.4612 0.4604 -0.9141 0.4554 -0.9162 0.4533 0.4538 -0.9020 0.4704 0.4692 -0.9159 0.4599 0.4637 1.6034 0.8272 0.8162 0.8119 1.6253 0.8123 1.6222 0.8248 0.7731 0.7723 1.6273 0.7842 1.6164 0.8214 0.7795 1.6828 0.8048 0.7650 1.6299 0.7727 0.8113 1.6034 0.8272 0.8162 0.8119 1.6253 0.8123 1.6222 0.8248 0.7731 0.7723 1.6273 0.7842 1.6164 0.8214 0.7795 1.6828 0.8048 0.7650 1.6299 0.7727 0.8113 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6930 0.6944 0.1701 0.1360 0.1212 0.6743 0.1354 0.6499 0.7688 0.1640 0.1605 0.6518 0.7731 0.7674 0.1486 0.6719 0.7785 0.6242 0.7626 0.1776 0.7736 0.6477 0 1 0 2 0 7 1 12 2 15 3 10 3 15 4 5 4 8 4 20 5 6 6 7 6 9 10 11 10 13 12 13 12 14 15 16 15 17 16 18 18 19 18 20 -0.007423676 -533.957867931887 -0.83904 0.04091 -0.79813 0.52148 0.10980 0.63128 0.53075 0.20664 0.73739 1.25669 3.19424 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 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.1952,.6476,-2.0577;.2331,-.1895,-2.3215;.3967,.9907,-1.3619;1.5486,-.5173,.3061;-1.5012,-.1747,2.1196;-1.6715,-.3652,1.1672;-1.9886,-.689,-.484;-1.3748,-.1655,-1.047;-.8656,-.8438,2.3897;-2.8657,-.3529,-.6915;1.4817,-1.4937,.3449;.606,-1.6522,.7106;.9614,-1.9056,-2.3344;1.1855,-1.8355,-1.3816;.144,-2.4123,-2.3424;1.4783,1.2513,.0883;.961,1.6222,.8463;2.3033,1.745,.0542;-.0437,2.0939,2.1091;-.6097,2.7737,1.73;-.6133,1.2887,2.1511; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 387.6235494102 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 3.212e-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 0.025 sec Total time needed 0.031 sec 0 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" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.1952,.6476,-2.0577;.2331,-.1895,-2.3215;.3967,.9907,-1.3619;1.5486,-.5173,.3061;-1.5012,-.1747,2.1196;-1.6715,-.3652,1.1672;-1.9886,-.689,-.484;-1.3748,-.1655,-1.047;-.8656,-.8438,2.3897;-2.8657,-.3529,-.6915;1.4817,-1.4937,.3449;.606,-1.6522,.7106;.9614,-1.9056,-2.3344;1.1855,-1.8355,-1.3816;.144,-2.4123,-2.3424;1.4783,1.2513,.0883;.961,1.6222,.8463;2.3033,1.745,.0542;-.0437,2.0939,2.1091;-.6097,2.7737,1.73;-.6133,1.2887,2.1511; 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 1534 GEPOL Volume 824.0644 GEPOL Surface-area 678.6804 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00618506 387.62354941 -921.62973447 -1507.66211407 586.03237960 -0.06680085 -1064.69117751 530.68499245 2.00625831 34.999999801325 34.999999801325 69.999999602651 -35.081113502158 -3.125047668721 -38.206161170880 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.2718 -530.0936 -530.0813 -530.0610 -530.0522 -529.9707 -529.8258 -30.5128 -30.2375 -30.1825 -29.9693 -29.8362 -29.6141 -29.4862 -16.1747 -15.9578 -15.8962 -15.8241 -15.7966 -15.7086 -15.5852 -13.2498 -13.0303 -12.4625 -12.2608 -12.1711 -11.7967 -11.4934 -10.1937 -10.0517 -10.0312 -9.9944 -9.9028 -9.8651 -9.7346 2.6521 4.2631 4.3330 4.9363 5.1525 6.5684 6.6602 7.9053 8.1790 8.6028 9.1516 9.3208 9.7271 9.9862 21.9917 22.7599 22.8357 23.4899 23.9928 24.3567 24.7982 25.0323 25.3119 25.6757 25.9212 26.3175 26.7697 27.0232 27.7229 27.9930 28.2041 28.4148 28.9295 29.5904 30.3481 30.9146 31.6531 31.7807 31.8689 32.6315 33.3594 33.5400 33.7622 33.9309 34.5594 36.4758 36.8516 37.6419 38.7469 47.2755 47.5084 48.0291 48.2264 48.3066 48.3469 48.4908 48.5276 48.5954 48.6773 48.7353 48.7647 48.8379 48.8733 48.9424 49.1020 49.3126 49.3895 49.5474 49.6439 50.8657 51.2627 52.0887 53.4153 53.7022 54.2585 54.9242 55.5418 67.5952 68.5186 68.9922 69.1055 69.2958 69.6455 70.0440 73.8569 74.1883 74.4965 74.6733 75.1705 75.5635 75.9260 687.5307 688.4468 691.5692 693.2163 695.4475 695.8079 696.3499 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.940178 0.444390 0.453979 0.461031 -0.919289 0.463838 -0.916738 0.453946 0.461192 0.460345 -0.914102 0.455441 -0.916083 0.453213 0.453787 -0.902051 0.470400 0.469196 -0.915923 0.459933 0.463672 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9402 0.5556 0.5460 0.5390 8.9193 0.5362 8.9167 0.5461 0.5388 0.5397 8.9141 0.5446 8.9161 0.5468 0.5462 8.9021 0.5296 0.5308 8.9159 0.5401 0.5363 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9402 0.4444 0.4540 0.4610 -0.9193 0.4638 -0.9167 0.4539 0.4612 0.4603 -0.9141 0.4554 -0.9161 0.4532 0.4538 -0.9021 0.4704 0.4692 -0.9159 0.4599 0.4637 1.6034 0.8272 0.8162 0.8119 1.6254 0.8123 1.6223 0.8248 0.7731 0.7723 1.6272 0.7841 1.6165 0.8214 0.7796 1.6828 0.8048 0.7650 1.6300 0.7727 0.8113 1.6034 0.8272 0.8162 0.8119 1.6254 0.8123 1.6223 0.8248 0.7731 0.7723 1.6272 0.7841 1.6165 0.8214 0.7796 1.6828 0.8048 0.7650 1.6300 0.7727 0.8113 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6930 0.6944 0.1701 0.1360 0.1212 0.6742 0.1354 0.6500 0.7689 0.1641 0.1605 0.6518 0.7731 0.7674 0.1486 0.6719 0.7785 0.6242 0.7626 0.1776 0.7736 0.6477 0 1 0 2 0 7 1 12 2 15 3 10 3 15 4 5 4 8 4 20 5 6 6 7 6 9 10 11 10 13 12 13 12 14 15 16 15 17 16 18 18 19 18 20 -0.007423676 -533.957828221794 -0.83904 0.04076 -0.79827 0.52148 0.10956 0.63104 0.53075 0.20663 0.73738 1.25665 3.19416