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:-.2485,.6201,-1.059;.1015,-.289,-1.1576;.5257,1.2237,-1.112;1.6007,3.149,-1.013;-1.7946,-2.4177,.5038;-2.2608,-1.6248,.165;-2.921,-.1311,-.587;-2.067,.2846,-.7961;-2.2688,-3.1603,.1204;-3.237,-.4635,-1.4326;1.9414,2.2494,-.9974;2.154,2.083,-.052;.4855,-2.0515,-.9965;1.2114,-2.0241,-.3666;-.302,-2.2556,-.4485;-.0575,.3739,1.7176;.1832,-.5534,1.8042;-.2102,.4873,.7564;2.3597,1.6678,1.6455;1.5008,1.2047,1.7602;3.0117,.9604,1.6306; 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 377.8665441220 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 3.448e-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 0.004 sec Total time needed 0.009 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:-.2485,.6201,-1.059;.1015,-.289,-1.1576;.5257,1.2237,-1.112;1.6007,3.149,-1.013;-1.7946,-2.4177,.5038;-2.2608,-1.6248,.165;-2.921,-.1311,-.587;-2.067,.2846,-.7961;-2.2688,-3.1603,.1204;-3.237,-.4635,-1.4326;1.9414,2.2494,-.9974;2.154,2.083,-.052;.4855,-2.0515,-.9965;1.2114,-2.0241,-.3666;-.302,-2.2556,-.4485;-.0575,.3739,1.7176;.1832,-.5534,1.8042;-.2102,.4873,.7564;2.3597,1.6678,1.6455;1.5008,1.2047,1.7602;3.0117,.9604,1.6306; 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 1557 GEPOL Volume 829.5232 GEPOL Surface-area 690.0368 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00248008 377.86654412 -911.86902420 -1488.38049800 576.51147380 -0.07164731 -1064.68880271 530.68632263 2.00624881 35.000014824189 35.000014824189 70.000029648377 -35.079322604471 -3.123166860500 -38.202489464971 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 -530.2126 -530.1375 -530.0900 -530.0607 -530.0458 -530.0365 -529.9133 -30.4773 -30.3234 -30.0685 -30.0230 -29.9273 -29.7334 -29.4376 -16.2249 -15.9733 -15.8670 -15.7900 -15.7799 -15.7025 -15.6121 -13.0815 -12.7333 -12.5702 -12.3181 -12.1994 -11.9680 -11.6606 -10.1324 -10.0427 -10.0292 -9.9896 -9.9593 -9.8876 -9.7920 2.7985 4.0755 4.4548 5.1131 5.2666 5.8353 6.3722 7.8517 8.2279 8.3705 8.7740 9.2171 9.2676 9.8377 22.2973 22.4211 23.2982 23.4777 23.8841 24.5006 24.7372 25.0059 25.1660 25.7383 26.0271 26.7839 26.8579 27.0821 27.4631 27.6365 28.0702 28.6019 28.8445 29.7643 30.6066 30.8543 31.1383 31.5489 32.0598 32.2703 32.9758 33.4103 33.7054 33.9338 34.5125 35.1864 37.0510 38.9504 40.0995 45.7212 47.1141 47.9943 48.1735 48.2279 48.2849 48.4779 48.5316 48.6582 48.6706 48.6848 48.7150 48.7743 49.1010 49.1673 49.2088 49.2785 49.3992 49.4713 49.6566 50.1915 50.8447 52.4563 53.4147 53.8191 54.1263 55.3545 55.6761 67.3253 67.5392 68.5535 68.7641 68.8438 69.3108 71.2259 73.0391 73.9010 74.2775 74.3589 74.5557 74.6488 75.5874 686.0836 688.6780 692.4234 693.1083 693.8930 695.1785 696.5171 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 -0.946147 0.452092 0.460530 0.458824 -0.911333 0.455790 -0.902463 0.466409 0.459624 0.461815 -0.913568 0.456271 -0.913912 0.457042 0.455403 -0.909435 0.456620 0.453738 -0.912679 0.457154 0.458226 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 8.9461 0.5479 0.5395 0.5412 8.9113 0.5442 8.9025 0.5336 0.5404 0.5382 8.9136 0.5437 8.9139 0.5430 0.5446 8.9094 0.5434 0.5463 8.9127 0.5428 0.5418 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 -0.9461 0.4521 0.4605 0.4588 -0.9113 0.4558 -0.9025 0.4664 0.4596 0.4618 -0.9136 0.4563 -0.9139 0.4570 0.4554 -0.9094 0.4566 0.4537 -0.9127 0.4572 0.4582 1.6240 0.8199 0.8181 0.7734 1.6293 0.8184 1.6426 0.7998 0.7731 0.7715 1.6281 0.8193 1.6229 0.7760 0.8192 1.6317 0.7799 0.8221 1.6281 0.8177 0.7742 1.6240 0.8199 0.8181 0.7734 1.6293 0.8184 1.6426 0.7998 0.7731 0.7715 1.6281 0.8193 1.6229 0.7760 0.8192 1.6317 0.7799 0.8221 1.6281 0.8177 0.7742 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6704 0.6512 0.1019 0.1466 0.1470 0.1618 0.7753 0.6701 0.7742 0.1512 0.1470 0.6945 0.7726 0.6610 0.1575 0.7759 0.6675 0.7722 0.6698 0.1531 0.6643 0.7756 0 1 0 2 0 7 0 17 1 12 2 10 3 10 4 5 4 8 4 14 5 6 6 7 6 9 10 11 11 18 12 13 12 14 15 16 15 17 15 19 18 19 18 20 -0.007179459 -533.954641889555 0.34397 -0.08450 0.25946 -1.33166 -0.04208 -1.37374 -0.49575 0.03196 -0.46379 1.47295 3.74394 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:-.25,.6186,-1.0588;.1016,-.2903,-1.1563;.5237,1.2239,-1.1137;1.6004,3.1494,-1.0131;-1.7967,-2.4197,.5032;-2.2614,-1.6247,.1668;-2.9207,-.1322,-.5871;-2.0659,.284,-.7937;-2.2696,-3.161,.1134;-3.2359,-.462,-1.4343;1.9405,2.2496,-.9975;2.1544,2.0837,-.0523;.4874,-2.0507,-.994;1.208,-2.0202,-.3571;-.3055,-2.2576,-.4533;-.0533,.3746,1.7173;.1817,-.5547,1.8051;-.2113,.4865,.757;2.3604,1.6694,1.6447;1.5045,1.2009,1.759;3.0161,.9653,1.6301; 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 377.8496883542 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 3.456e-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:-.25,.6186,-1.0588;.1016,-.2903,-1.1563;.5237,1.2239,-1.1137;1.6004,3.1494,-1.0131;-1.7967,-2.4197,.5032;-2.2614,-1.6247,.1668;-2.9207,-.1322,-.5871;-2.0659,.284,-.7937;-2.2696,-3.161,.1134;-3.2359,-.462,-1.4343;1.9405,2.2496,-.9975;2.1544,2.0837,-.0523;.4874,-2.0507,-.994;1.208,-2.0202,-.3571;-.3055,-2.2576,-.4533;-.0533,.3746,1.7173;.1817,-.5547,1.8051;-.2113,.4865,.757;2.3604,1.6694,1.6447;1.5045,1.2009,1.759;3.0161,.9653,1.6301; 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 1554 GEPOL Volume 829.5884 GEPOL Surface-area 689.9889 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00250647 377.84968835 -911.85219482 -1488.34849376 576.49629893 -0.07158853 -1064.67772320 530.67521673 2.00626992 35.000014280061 35.000014280061 70.000028560122 -35.078131937144 -3.123121822054 -38.201253759199 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 -530.2097 -530.1392 -530.0876 -530.0570 -530.0448 -530.0334 -529.9116 -30.4724 -30.3187 -30.0590 -30.0205 -29.9216 -29.7265 -29.4310 -16.2195 -15.9699 -15.8574 -15.7850 -15.7775 -15.6996 -15.6075 -13.0814 -12.7331 -12.5690 -12.3150 -12.1967 -11.9652 -11.6556 -10.1292 -10.0398 -10.0297 -9.9870 -9.9569 -9.8845 -9.7881 2.7949 4.0752 4.4497 5.1132 5.2616 5.8368 6.3677 7.8565 8.2264 8.3692 8.7711 9.2139 9.2755 9.8288 22.2963 22.4248 23.2942 23.4739 23.8786 24.5007 24.7347 24.9988 25.1607 25.7389 26.0239 26.7805 26.8540 27.0724 27.4602 27.6307 28.0692 28.6022 28.8502 29.7710 30.6042 30.8579 31.1324 31.5537 32.0633 32.2478 32.9659 33.4236 33.7025 33.9296 34.5343 35.1808 37.0431 38.9549 40.0954 45.7200 47.1164 47.9977 48.1767 48.2292 48.2894 48.4787 48.5352 48.6608 48.6745 48.6862 48.7184 48.7791 49.1057 49.1668 49.2105 49.2806 49.4001 49.4773 49.6584 50.1961 50.8366 52.4684 53.3950 53.8157 54.1262 55.3510 55.6841 67.3194 67.5495 68.5142 68.7646 68.8205 69.2977 71.2136 73.0200 73.8825 74.2643 74.3497 74.5846 74.6507 75.5511 686.0809 688.6826 692.4169 693.1068 693.9021 695.1845 696.5165 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 -0.946130 0.452094 0.460513 0.458789 -0.911301 0.455753 -0.902646 0.466468 0.459670 0.461755 -0.913651 0.456236 -0.913641 0.457095 0.455206 -0.909320 0.456750 0.453811 -0.912883 0.457279 0.458152 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 8.9461 0.5479 0.5395 0.5412 8.9113 0.5442 8.9026 0.5335 0.5403 0.5382 8.9137 0.5438 8.9136 0.5429 0.5448 8.9093 0.5433 0.5462 8.9129 0.5427 0.5418 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 -0.9461 0.4521 0.4605 0.4588 -0.9113 0.4558 -0.9026 0.4665 0.4597 0.4618 -0.9137 0.4562 -0.9136 0.4571 0.4552 -0.9093 0.4567 0.4538 -0.9129 0.4573 0.4582 1.6242 0.8199 0.8180 0.7735 1.6295 0.8184 1.6424 0.7998 0.7731 0.7716 1.6280 0.8193 1.6233 0.7760 0.8194 1.6319 0.7798 0.8220 1.6279 0.8176 0.7743 1.6242 0.8199 0.8180 0.7735 1.6295 0.8184 1.6424 0.7998 0.7731 0.7716 1.6280 0.8193 1.6233 0.7760 0.8194 1.6319 0.7798 0.8220 1.6279 0.8176 0.7743 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6700 0.6513 0.1023 0.1465 0.1473 0.1616 0.7753 0.6701 0.7741 0.1514 0.1471 0.6941 0.7726 0.6610 0.1577 0.7758 0.6676 0.7721 0.6698 0.1534 0.6639 0.7757 0 1 0 2 0 7 0 17 1 12 2 10 3 10 4 5 4 8 4 14 5 6 6 7 6 9 10 11 11 18 12 13 12 14 15 16 15 17 15 19 18 19 18 20 -0.007180009 -533.954630212479 0.33774 -0.08474 0.25299 -1.32829 -0.04301 -1.37130 -0.49770 0.03245 -0.46525 1.47001 3.73646 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:-.2519,.6167,-1.0585;.1,-.2926,-1.1551;.5222,1.2224,-1.1139;1.599,3.1501,-1.0134;-1.802,-2.4221,.4997;-2.2659,-1.6274,.1615;-2.9194,-.1311,-.5869;-2.0631,.283,-.7933;-2.2715,-3.1641,.1058;-3.2358,-.4595,-1.4343;1.9388,2.2501,-.9979;2.1533,2.0846,-.0527;.4866,-2.0502,-.989;1.2069,-2.0146,-.3514;-.3062,-2.2563,-.4471;-.0478,.3732,1.7182;.1844,-.5573,1.8047;-.2072,.4868,.7583;2.3628,1.6713,1.6432;1.5066,1.2028,1.7575;3.0184,.9671,1.6297; 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 377.8621603973 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 3.456e-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 0.011 sec Total time needed 0.017 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:-.2519,.6167,-1.0585;.1,-.2926,-1.1551;.5222,1.2224,-1.1139;1.599,3.1501,-1.0134;-1.802,-2.4221,.4997;-2.2659,-1.6274,.1615;-2.9194,-.1311,-.5869;-2.0631,.283,-.7933;-2.2715,-3.1641,.1058;-3.2358,-.4595,-1.4343;1.9388,2.2501,-.9979;2.1533,2.0846,-.0527;.4866,-2.0502,-.989;1.2069,-2.0146,-.3514;-.3062,-2.2563,-.4471;-.0478,.3732,1.7182;.1844,-.5573,1.8047;-.2072,.4868,.7583;2.3628,1.6713,1.6432;1.5066,1.2028,1.7575;3.0184,.9671,1.6297; 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 1552 GEPOL Volume 829.4624 GEPOL Surface-area 689.6157 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00249424 377.86216040 -911.86465464 -1488.37288837 576.50823373 -0.07169182 -1064.67395551 530.67146127 2.00627702 35.000015380120 35.000015380120 70.000030760241 -35.077805958209 -3.123148525334 -38.200954483544 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 -530.2036 -530.1440 -530.0890 -530.0548 -530.0427 -530.0363 -529.9120 -30.4708 -30.3164 -30.0549 -30.0195 -29.9186 -29.7229 -29.4272 -16.2168 -15.9725 -15.8549 -15.7800 -15.7745 -15.6966 -15.6040 -13.0816 -12.7333 -12.5720 -12.3141 -12.1941 -11.9644 -11.6531 -10.1262 -10.0402 -10.0288 -9.9855 -9.9564 -9.8839 -9.7888 2.7928 4.0752 4.4460 5.1140 5.2583 5.8421 6.3666 7.8554 8.2312 8.3790 8.7686 9.2224 9.2759 9.8269 22.2990 22.4325 23.2911 23.4724 23.8779 24.5009 24.7297 24.9920 25.1568 25.7333 26.0234 26.7837 26.8545 27.0661 27.4584 27.6273 28.0663 28.5976 28.8462 29.7682 30.6184 30.8701 31.1350 31.5638 32.0681 32.2461 32.9671 33.4294 33.7015 33.9302 34.5322 35.1837 37.0529 38.9513 40.0900 45.7197 47.1151 47.9992 48.1779 48.2310 48.2919 48.4787 48.5378 48.6633 48.6767 48.6859 48.7190 48.7804 49.1082 49.1689 49.2103 49.2811 49.4016 49.4768 49.6610 50.1971 50.8403 52.4627 53.3943 53.8180 54.1190 55.3417 55.6861 67.3506 67.5394 68.5184 68.7738 68.8296 69.3002 71.2163 73.0104 73.8786 74.2791 74.3435 74.5807 74.6598 75.5177 686.0782 688.6879 692.4444 693.1056 693.9153 695.2010 696.5189 -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 -0.946142 0.452146 0.460552 0.458752 -0.911367 0.455799 -0.902817 0.466484 0.459708 0.461712 -0.913717 0.456226 -0.913653 0.457131 0.455235 -0.909216 0.456849 0.453809 -0.912944 0.457331 0.458124 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 8.9461 0.5479 0.5394 0.5412 8.9114 0.5442 8.9028 0.5335 0.5403 0.5383 8.9137 0.5438 8.9137 0.5429 0.5448 8.9092 0.5432 0.5462 8.9129 0.5427 0.5419 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 -0.9461 0.4521 0.4606 0.4588 -0.9114 0.4558 -0.9028 0.4665 0.4597 0.4617 -0.9137 0.4562 -0.9137 0.4571 0.4552 -0.9092 0.4568 0.4538 -0.9129 0.4573 0.4581 1.6244 0.8199 0.8180 0.7735 1.6294 0.8184 1.6423 0.7999 0.7731 0.7716 1.6279 0.8194 1.6235 0.7760 0.8194 1.6321 0.7798 0.8220 1.6278 0.8175 0.7743 1.6244 0.8199 0.8180 0.7735 1.6294 0.8184 1.6423 0.7999 0.7731 0.7716 1.6279 0.8194 1.6235 0.7760 0.8194 1.6321 0.7798 0.8220 1.6278 0.8175 0.7743 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6696 0.6512 0.1030 0.1464 0.1477 0.1615 0.7754 0.6698 0.7741 0.1516 0.1474 0.6936 0.7726 0.6608 0.1578 0.7757 0.6673 0.7720 0.6699 0.1536 0.6636 0.7758 0 1 0 2 0 7 0 17 1 12 2 10 3 10 4 5 4 8 4 14 5 6 6 7 6 9 10 11 11 18 12 13 12 14 15 16 15 17 15 19 18 19 18 20 -0.007181612 -533.954562273663 0.33868 -0.08416 0.25452 -1.32413 -0.04341 -1.36753 -0.50071 0.03287 -0.46784 1.46759 3.73031 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:-.2556,.6144,-1.0577;.0973,-.2951,-1.1523;.5181,1.2209,-1.1131;1.5955,3.1511,-1.0142;-1.8092,-2.4285,.4882;-2.2722,-1.6309,.1549;-2.9167,-.13,-.587;-2.0593,.2837,-.792;-2.2819,-3.1678,.0927;-3.2326,-.4566,-1.4354;1.9347,2.2508,-.9993;2.1511,2.0857,-.0542;.4881,-2.0448,-.9779;1.2024,-2.0102,-.3332;-.309,-2.2562,-.4437;-.0383,.3704,1.7194;.1932,-.5602,1.8071;-.2005,.4827,.76;2.3662,1.6758,1.6403;1.5118,1.2031,1.7552;3.0249,.9744,1.6272; 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 377.9630301144 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 3.452e-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:-.2556,.6144,-1.0577;.0973,-.2951,-1.1523;.5181,1.2209,-1.1131;1.5955,3.1511,-1.0142;-1.8092,-2.4285,.4882;-2.2722,-1.6309,.1549;-2.9167,-.13,-.587;-2.0593,.2837,-.792;-2.2819,-3.1678,.0927;-3.2326,-.4566,-1.4354;1.9347,2.2508,-.9993;2.1511,2.0857,-.0542;.4881,-2.0448,-.9779;1.2024,-2.0102,-.3332;-.309,-2.2562,-.4437;-.0383,.3704,1.7194;.1932,-.5602,1.8071;-.2005,.4827,.76;2.3662,1.6758,1.6403;1.5118,1.2031,1.7552;3.0249,.9744,1.6272; 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 1553 GEPOL Volume 829.1107 GEPOL Surface-area 688.8177 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00270037 377.96303011 -911.96573048 -1488.57972909 576.61399861 -0.07165518 -1064.67230139 530.66960102 2.00628093 35.000018446186 35.000018446186 70.000036892373 -35.077376497897 -3.123280516202 -38.200657014099 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 -530.2033 -530.1478 -530.0900 -530.0556 -530.0415 -530.0407 -529.9148 -30.4719 -30.3158 -30.0524 -30.0196 -29.9170 -29.7192 -29.4240 -16.2180 -15.9747 -15.8576 -15.7756 -15.7714 -15.6950 -15.6025 -13.0891 -12.7371 -12.5776 -12.3146 -12.1914 -11.9614 -11.6447 -10.1253 -10.0421 -10.0295 -9.9845 -9.9546 -9.8824 -9.7897 2.7939 4.0758 4.4403 5.1170 5.2580 5.8585 6.3665 7.8623 8.2382 8.3992 8.7678 9.2367 9.2807 9.8333 22.2982 22.4403 23.2813 23.4669 23.8762 24.5038 24.7184 24.9757 25.1504 25.7277 26.0172 26.7842 26.8535 27.0580 27.4534 27.6223 28.0571 28.5954 28.8498 29.7770 30.6389 30.8895 31.1318 31.5747 32.0923 32.2530 32.9659 33.4402 33.7013 33.9262 34.5453 35.1908 37.0633 38.9319 40.0871 45.7251 47.1110 48.0004 48.1792 48.2324 48.2951 48.4801 48.5341 48.6619 48.6784 48.6838 48.7199 48.7810 49.1099 49.1676 49.2066 49.2780 49.4040 49.4726 49.6649 50.2002 50.8555 52.4677 53.3858 53.8196 54.1057 55.3211 55.6970 67.3796 67.5532 68.5249 68.7851 68.8494 69.3105 71.2706 72.9992 73.8658 74.3114 74.3643 74.5903 74.6765 75.5106 686.0797 688.6947 692.4739 693.1137 693.9366 695.2212 696.5368 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 -0.946437 0.452644 0.460528 0.458646 -0.911542 0.455940 -0.903340 0.466670 0.459698 0.461581 -0.913886 0.456210 -0.913709 0.457180 0.455518 -0.908985 0.457082 0.453708 -0.913102 0.457526 0.458070 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 8.9464 0.5474 0.5395 0.5414 8.9115 0.5441 8.9033 0.5333 0.5403 0.5384 8.9139 0.5438 8.9137 0.5428 0.5445 8.9090 0.5429 0.5463 8.9131 0.5425 0.5419 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 -0.9464 0.4526 0.4605 0.4586 -0.9115 0.4559 -0.9033 0.4667 0.4597 0.4616 -0.9139 0.4562 -0.9137 0.4572 0.4555 -0.9090 0.4571 0.4537 -0.9131 0.4575 0.4581 1.6245 0.8194 0.8180 0.7736 1.6292 0.8183 1.6418 0.8000 0.7731 0.7717 1.6276 0.8194 1.6238 0.7760 0.8191 1.6324 0.7795 0.8221 1.6278 0.8172 0.7744 1.6245 0.8194 0.8180 0.7736 1.6292 0.8183 1.6418 0.8000 0.7731 0.7717 1.6276 0.8194 1.6238 0.7760 0.8191 1.6324 0.7795 0.8221 1.6278 0.8172 0.7744 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.6682 0.6513 0.1044 0.1463 0.1486 0.1614 0.7755 0.6692 0.7741 0.1522 0.1479 0.6923 0.7727 0.6605 0.1582 0.7756 0.6664 0.7719 0.6700 0.1539 0.6631 0.7758 0 1 0 2 0 7 0 17 1 12 2 10 3 10 4 5 4 8 4 14 5 6 6 7 6 9 10 11 11 18 12 13 12 14 15 16 15 17 15 19 18 19 18 20 -0.007184856 -533.954660209987 0.33331 -0.08264 0.25067 -1.32493 -0.04583 -1.37076 -0.49336 0.03465 -0.45872 1.46705 3.72895 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:-.2586,.6109,-1.0558;.0976,-.2983,-1.1454;.5122,1.2199,-1.1133;1.589,3.1514,-1.016;-1.8203,-2.4359,.4766;-2.2782,-1.6346,.1445;-2.9147,-.1284,-.5879;-2.0548,.2826,-.7894;-2.2903,-3.1711,.0714;-3.2303,-.4496,-1.4382;1.9282,2.2511,-1.0019;2.1495,2.087,-.0576;.4891,-2.0425,-.963;1.196,-2.0012,-.311;-.3126,-2.2557,-.4362;-.0259,.3664,1.7219;.2048,-.5641,1.8085;-.1968,.478,.764;2.3704,1.6809,1.6359;1.5197,1.2022,1.7545;3.0342,.9842,1.6228; 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 378.0522134992 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 3.442e-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:-.2586,.6109,-1.0558;.0976,-.2983,-1.1454;.5122,1.2199,-1.1133;1.589,3.1514,-1.016;-1.8203,-2.4359,.4766;-2.2782,-1.6346,.1445;-2.9147,-.1284,-.5879;-2.0548,.2826,-.7894;-2.2903,-3.1711,.0714;-3.2303,-.4496,-1.4382;1.9282,2.2511,-1.0019;2.1495,2.087,-.0576;.4891,-2.0425,-.963;1.196,-2.0012,-.311;-.3126,-2.2557,-.4362;-.0259,.3664,1.7219;.2048,-.5641,1.8085;-.1968,.478,.764;2.3704,1.6809,1.6359;1.5197,1.2022,1.7545;3.0342,.9842,1.6228; 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 1553 GEPOL Volume 828.6075 GEPOL Surface-area 687.8059 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00281584 378.05221350 -912.05502934 -1488.75024081 576.69521147 -0.07171613 -1064.67719657 530.67438073 2.00627209 35.000021642371 35.000021642371 70.000043284743 -35.078017683516 -3.123465247494 -38.201482931011 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 -530.1985 -530.1531 -530.0883 -530.0537 -530.0431 -530.0385 -529.9149 -30.4757 -30.3176 -30.0541 -30.0216 -29.9183 -29.7184 -29.4240 -16.2231 -15.9757 -15.8621 -15.7759 -15.7707 -15.6977 -15.6081 -13.0945 -12.7400 -12.5850 -12.3153 -12.1892 -11.9582 -11.6392 -10.1214 -10.0435 -10.0341 -9.9833 -9.9551 -9.8821 -9.7899 2.7945 4.0784 4.4348 5.1221 5.2613 5.8871 6.3677 7.8739 8.2509 8.4224 8.7638 9.2543 9.2840 9.8464 22.2918 22.4596 23.2737 23.4685 23.8699 24.5058 24.7174 24.9577 25.1486 25.7213 26.0139 26.7811 26.8544 27.0469 27.4485 27.6207 28.0521 28.5886 28.8465 29.7885 30.6556 30.9010 31.1375 31.5835 32.1173 32.2583 32.9700 33.4621 33.7091 33.9219 34.5620 35.2108 37.0624 38.9244 40.0996 45.7334 47.1022 47.9977 48.1800 48.2323 48.2966 48.4806 48.5320 48.6592 48.6788 48.6811 48.7220 48.7788 49.1114 49.1670 49.2019 49.2787 49.4064 49.4699 49.6664 50.1990 50.8567 52.4751 53.3681 53.8208 54.0980 55.3154 55.7102 67.4308 67.5609 68.5558 68.7930 68.8792 69.3217 71.3002 72.9966 73.8571 74.3535 74.3821 74.6215 74.6932 75.5499 686.0848 688.7075 692.5159 693.1123 693.9572 695.2563 696.5512 -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 -0.946666 0.452922 0.460592 0.458567 -0.911742 0.456024 -0.903815 0.466866 0.459674 0.461452 -0.914046 0.456204 -0.913722 0.457248 0.455657 -0.908678 0.457349 0.453650 -0.913300 0.457729 0.458036 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 8.9467 0.5471 0.5394 0.5414 8.9117 0.5440 8.9038 0.5331 0.5403 0.5385 8.9140 0.5438 8.9137 0.5428 0.5443 8.9087 0.5427 0.5463 8.9133 0.5423 0.5420 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 -0.9467 0.4529 0.4606 0.4586 -0.9117 0.4560 -0.9038 0.4669 0.4597 0.4615 -0.9140 0.4562 -0.9137 0.4572 0.4557 -0.9087 0.4573 0.4537 -0.9133 0.4577 0.4580 1.6246 0.8192 0.8180 0.7737 1.6289 0.8182 1.6415 0.8001 0.7732 0.7718 1.6274 0.8194 1.6242 0.7760 0.8190 1.6329 0.7793 0.8221 1.6276 0.8170 0.7744 1.6246 0.8192 0.8180 0.7737 1.6289 0.8182 1.6415 0.8001 0.7732 0.7718 1.6274 0.8194 1.6242 0.7760 0.8190 1.6329 0.7793 0.8221 1.6276 0.8170 0.7744 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6671 0.6513 0.1058 0.1459 0.1494 0.1613 0.7756 0.6686 0.7742 0.1528 0.1486 0.6910 0.7728 0.6603 0.1584 0.7753 0.6658 0.7717 0.6704 0.1542 0.6626 0.7758 0 1 0 2 0 7 0 17 1 12 2 10 3 10 4 5 4 8 4 14 5 6 6 7 6 9 10 11 11 18 12 13 12 14 15 16 15 17 15 19 18 19 18 20 -0.007188797 -533.954686379638 0.33587 -0.08069 0.25518 -1.31033 -0.04662 -1.35695 -0.49355 0.03603 -0.45752 1.45456 3.69720 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:-.2573,.6108,-1.0537;.0968,-.2986,-1.1462;.514,1.2185,-1.1123;1.5867,3.151,-1.0178;-1.8199,-2.4347,.4755;-2.2785,-1.6336,.144;-2.9159,-.1277,-.5882;-2.0561,.2829,-.7899;-2.2889,-3.1699,.0699;-3.2322,-.4477,-1.4387;1.928,2.2516,-1.0026;2.148,2.0883,-.058;.4913,-2.0441,-.9616;1.1961,-2.0017,-.3078;-.3119,-2.2583,-.4379;-.0268,.365,1.7242;.2063,-.5651,1.8078;-.196,.4796,.7664;2.3712,1.6803,1.6357;1.5197,1.2038,1.7541;3.0337,.9825,1.6215; 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 378.0109129931 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 3.440e-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 0.012 sec Total time needed 0.018 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:-.2573,.6108,-1.0537;.0968,-.2986,-1.1462;.514,1.2185,-1.1123;1.5867,3.151,-1.0178;-1.8199,-2.4347,.4755;-2.2785,-1.6336,.144;-2.9159,-.1277,-.5882;-2.0561,.2829,-.7899;-2.2889,-3.1699,.0699;-3.2322,-.4477,-1.4387;1.928,2.2516,-1.0026;2.148,2.0883,-.058;.4913,-2.0441,-.9616;1.1961,-2.0017,-.3078;-.3119,-2.2583,-.4379;-.0268,.365,1.7242;.2063,-.5651,1.8078;-.196,.4796,.7664;2.3712,1.6803,1.6357;1.5197,1.2038,1.7541;3.0337,.9825,1.6215; 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 1553 GEPOL Volume 828.7168 GEPOL Surface-area 688.0856 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00277855 378.01091299 -912.01369154 -1488.66455831 576.65086677 -0.07170889 -1064.68094666 530.67816811 2.00626483 35.000023134238 35.000023134238 70.000046268476 -35.078519959206 -3.123447448527 -38.201967407733 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 -530.2008 -530.1493 -530.0869 -530.0569 -530.0409 -530.0393 -529.9146 -30.4770 -30.3197 -30.0561 -30.0228 -29.9213 -29.7213 -29.4273 -16.2253 -15.9796 -15.8628 -15.7812 -15.7738 -15.7004 -15.6104 -13.0926 -12.7389 -12.5823 -12.3154 -12.1904 -11.9595 -11.6410 -10.1230 -10.0438 -10.0332 -9.9850 -9.9560 -9.8822 -9.7904 2.7945 4.0779 4.4331 5.1236 5.2624 5.8936 6.3656 7.8721 8.2498 8.4198 8.7667 9.2505 9.2820 9.8481 22.2988 22.4569 23.2793 23.4714 23.8749 24.5066 24.7193 24.9641 25.1500 25.7201 26.0177 26.7788 26.8502 27.0486 27.4504 27.6240 28.0482 28.5877 28.8481 29.7791 30.6556 30.8999 31.1334 31.5783 32.1150 32.2540 32.9685 33.4512 33.7156 33.9257 34.5649 35.2242 37.0645 38.9254 40.0906 45.7332 47.1041 47.9973 48.1780 48.2313 48.2958 48.4799 48.5321 48.6579 48.6774 48.6802 48.7192 48.7767 49.1092 49.1667 49.2038 49.2785 49.4043 49.4718 49.6642 50.1974 50.8561 52.4750 53.3727 53.8244 54.1013 55.3105 55.7120 67.4246 67.5462 68.5561 68.7963 68.8677 69.3168 71.2996 73.0124 73.8684 74.3521 74.3957 74.6071 74.6850 75.5557 686.0858 688.7043 692.5078 693.1149 693.9476 695.2435 696.5410 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 -0.946668 0.452860 0.460660 0.458613 -0.911757 0.456020 -0.903750 0.466864 0.459643 0.461473 -0.913962 0.456236 -0.913847 0.457183 0.455727 -0.908716 0.457290 0.453617 -0.913218 0.457606 0.458128 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 8.9467 0.5471 0.5393 0.5414 8.9118 0.5440 8.9037 0.5331 0.5404 0.5385 8.9140 0.5438 8.9138 0.5428 0.5443 8.9087 0.5427 0.5464 8.9132 0.5424 0.5419 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 -0.9467 0.4529 0.4607 0.4586 -0.9118 0.4560 -0.9037 0.4669 0.4596 0.4615 -0.9140 0.4562 -0.9138 0.4572 0.4557 -0.9087 0.4573 0.4536 -0.9132 0.4576 0.4581 1.6245 0.8193 0.8180 0.7736 1.6289 0.8183 1.6416 0.8001 0.7732 0.7718 1.6275 0.8194 1.6240 0.7761 0.8190 1.6329 0.7793 0.8222 1.6276 0.8172 0.7743 1.6245 0.8193 0.8180 0.7736 1.6289 0.8183 1.6416 0.8001 0.7732 0.7718 1.6275 0.8194 1.6240 0.7761 0.8190 1.6329 0.7793 0.8222 1.6276 0.8172 0.7743 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6675 0.6512 0.1057 0.1458 0.1491 0.1614 0.7755 0.6687 0.7742 0.1527 0.1486 0.6911 0.7728 0.6604 0.1582 0.7753 0.6658 0.7717 0.6706 0.1540 0.6630 0.7757 0 1 0 2 0 7 0 17 1 12 2 10 3 10 4 5 4 8 4 14 5 6 6 7 6 9 10 11 11 18 12 13 12 14 15 16 15 17 15 19 18 19 18 20 -0.007187082 -533.954692801663 0.33006 -0.08029 0.24976 -1.30734 -0.04525 -1.35258 -0.50232 0.03548 -0.46684 1.45251 3.69200 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:-.2573,.6108,-1.0537;.0968,-.2986,-1.1462;.514,1.2185,-1.1123;1.5867,3.151,-1.0178;-1.8199,-2.4347,.4755;-2.2785,-1.6336,.144;-2.9159,-.1277,-.5882;-2.0561,.2829,-.7899;-2.2889,-3.1699,.0699;-3.2322,-.4477,-1.4387;1.928,2.2516,-1.0026;2.148,2.0883,-.058;.4913,-2.0441,-.9616;1.1961,-2.0017,-.3078;-.3119,-2.2583,-.4379;-.0268,.365,1.7242;.2063,-.5651,1.8078;-.196,.4796,.7664;2.3712,1.6803,1.6357;1.5197,1.2038,1.7541;3.0337,.9825,1.6215; 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 378.0109129931 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 3.440e-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:-.2573,.6108,-1.0537;.0968,-.2986,-1.1462;.514,1.2185,-1.1123;1.5867,3.151,-1.0178;-1.8199,-2.4347,.4755;-2.2785,-1.6336,.144;-2.9159,-.1277,-.5882;-2.0561,.2829,-.7899;-2.2889,-3.1699,.0699;-3.2322,-.4477,-1.4387;1.928,2.2516,-1.0026;2.148,2.0883,-.058;.4913,-2.0441,-.9616;1.1961,-2.0017,-.3078;-.3119,-2.2583,-.4379;-.0268,.365,1.7242;.2063,-.5651,1.8078;-.196,.4796,.7664;2.3712,1.6803,1.6357;1.5197,1.2038,1.7541;3.0337,.9825,1.6215; 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 1553 GEPOL Volume 828.7168 GEPOL Surface-area 688.0856 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00276417 378.01091299 -912.01367716 -1488.66372725 576.65005009 -0.07170876 -1064.67993609 530.67717192 2.00626670 35.000023133547 35.000023133547 70.000046267094 -35.078492855996 -3.123446532984 -38.201939388980 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 -530.1995 -530.1498 -530.0857 -530.0543 -530.0402 -530.0377 -529.9123 -30.4763 -30.3191 -30.0554 -30.0227 -29.9203 -29.7206 -29.4265 -16.2247 -15.9792 -15.8623 -15.7806 -15.7735 -15.6998 -15.6098 -13.0921 -12.7384 -12.5819 -12.3152 -12.1899 -11.9589 -11.6405 -10.1225 -10.0433 -10.0326 -9.9844 -9.9554 -9.8817 -9.7898 2.7948 4.0782 4.4333 5.1240 5.2627 5.8938 6.3658 7.8724 8.2502 8.4202 8.7670 9.2510 9.2826 9.8487 22.2990 22.4571 23.2796 23.4716 23.8753 24.5069 24.7198 24.9646 25.1505 25.7206 26.0181 26.7790 26.8506 27.0488 27.4508 27.6245 28.0486 28.5881 28.8485 29.7795 30.6560 30.9003 31.1339 31.5789 32.1155 32.2545 32.9691 33.4518 33.7160 33.9260 34.5654 35.2246 37.0651 38.9258 40.0911 45.7338 47.1046 47.9976 48.1785 48.2318 48.2961 48.4803 48.5325 48.6585 48.6777 48.6807 48.7195 48.7775 49.1097 49.1670 49.2042 49.2789 49.4049 49.4722 49.6649 50.1978 50.8565 52.4756 53.3730 53.8249 54.1018 55.3110 55.7124 67.4250 67.5465 68.5567 68.7965 68.8682 69.3172 71.3004 73.0128 73.8687 74.3526 74.3964 74.6077 74.6853 75.5565 686.0870 688.7054 692.5091 693.1152 693.9493 695.2446 696.5425 -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 -0.946640 0.452844 0.460656 0.458614 -0.911748 0.456014 -0.903734 0.466854 0.459637 0.461467 -0.913959 0.456227 -0.913836 0.457167 0.455730 -0.908725 0.457289 0.453615 -0.913187 0.457595 0.458119 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 8.9466 0.5472 0.5393 0.5414 8.9117 0.5440 8.9037 0.5331 0.5404 0.5385 8.9140 0.5438 8.9138 0.5428 0.5443 8.9087 0.5427 0.5464 8.9132 0.5424 0.5419 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 -0.9466 0.4528 0.4607 0.4586 -0.9117 0.4560 -0.9037 0.4669 0.4596 0.4615 -0.9140 0.4562 -0.9138 0.4572 0.4557 -0.9087 0.4573 0.4536 -0.9132 0.4576 0.4581 1.6245 0.8193 0.8180 0.7736 1.6289 0.8183 1.6416 0.8002 0.7732 0.7718 1.6275 0.8194 1.6240 0.7761 0.8190 1.6328 0.7793 0.8222 1.6277 0.8172 0.7743 1.6245 0.8193 0.8180 0.7736 1.6289 0.8183 1.6416 0.8002 0.7732 0.7718 1.6275 0.8194 1.6240 0.7761 0.8190 1.6328 0.7793 0.8222 1.6277 0.8172 0.7743 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6675 0.6512 0.1057 0.1458 0.1491 0.1614 0.7755 0.6687 0.7742 0.1527 0.1486 0.6911 0.7728 0.6604 0.1582 0.7754 0.6658 0.7717 0.6706 0.1539 0.6630 0.7758 0 1 0 2 0 7 0 17 1 12 2 10 3 10 4 5 4 8 4 14 5 6 6 7 6 9 10 11 11 18 12 13 12 14 15 16 15 17 15 19 18 19 18 20 -0.007187082 -533.954678423342 0.33006 -0.08031 0.24974 -1.30734 -0.04526 -1.35260 -0.50232 0.03548 -0.46684 1.45252 3.69202