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:-.8218,1.694,-.7306;-.0806,1.7022,-.0765;-.9081,2.6002,-1.0428;3.1359,.8229,-1.3257;-2.6495,.4699,.8952;-3.0349,-.2228,.3491;-.1929,-2.4859,-.2437;-.2825,-1.9364,.5623;-2.103,.9941,.2722;.6777,-2.8875,-.1623;2.7314,.112,-.8194;1.9373,-.1404,-1.3427;.3903,-.5105,-2.0957;.1279,-1.2309,-1.4846;-.0861,.2698,-1.764;-.4628,-.7826,1.9025;-1.3094,-.3517,1.6384;-.6157,-1.1474,2.7799;1.1693,1.4041,1.0729;1.7986,.9646,.4629;.7145,.668,1.5178; 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 393.0226160522 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 3.486e-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:-.8218,1.694,-.7306;-.0806,1.7022,-.0765;-.9081,2.6002,-1.0428;3.1359,.8229,-1.3257;-2.6495,.4699,.8952;-3.0349,-.2228,.3491;-.1929,-2.4859,-.2437;-.2825,-1.9364,.5623;-2.103,.9941,.2722;.6777,-2.8875,-.1623;2.7314,.112,-.8194;1.9373,-.1404,-1.3427;.3903,-.5105,-2.0957;.1279,-1.2309,-1.4846;-.0861,.2698,-1.764;-.4628,-.7826,1.9025;-1.3094,-.3517,1.6384;-.6157,-1.1474,2.7799;1.1693,1.4041,1.0729;1.7986,.9646,.4629;.7145,.668,1.5178; 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 1530 GEPOL Volume 820.7999 GEPOL Surface-area 664.8077 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01029026 393.02261605 -927.03290631 -1518.87538917 591.84248285 -0.05993295 -1064.67437334 530.66408307 2.00630570 35.000017200178 35.000017200178 70.000034400356 -35.077211476112 -3.126382040022 -38.203593516134 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 -530.3397 -530.3080 -530.1418 -530.0432 -529.9787 -529.8712 -529.7983 -30.5646 -30.2658 -30.1587 -29.9636 -29.8877 -29.6088 -29.4279 -16.3334 -16.1170 -15.8774 -15.7650 -15.7469 -15.6179 -15.5665 -13.2516 -12.9471 -12.6072 -12.1202 -12.0867 -12.0331 -11.4693 -10.2069 -10.1781 -10.0541 -9.9471 -9.9339 -9.8247 -9.7114 2.9152 4.3903 4.4608 4.9709 5.2145 6.5105 6.6270 8.0855 8.1415 8.9014 8.9889 9.1677 9.5014 9.7063 22.4393 22.6870 23.1939 23.6007 24.1318 24.3371 24.7110 25.2432 25.4092 25.6975 25.9556 26.4199 27.1042 27.2832 27.9042 28.1497 28.2876 28.6251 28.7474 30.2355 30.7439 31.1049 31.2644 31.4865 32.1602 32.5572 32.8325 33.4328 33.6325 34.4506 34.5266 35.7808 37.1588 39.1556 39.4571 46.5024 47.1250 48.0837 48.2335 48.3008 48.3337 48.3632 48.5539 48.6339 48.6583 48.6940 48.7739 48.8093 48.8997 49.1435 49.1932 49.3119 49.4093 49.5891 49.9732 50.7754 52.5507 53.2272 53.6298 53.7967 54.1062 55.0658 55.3106 68.0593 68.4037 68.6619 69.2803 69.8431 69.8718 70.3350 73.4029 74.1142 74.3505 74.5364 74.6321 74.7695 74.9521 686.8591 688.5429 692.4884 693.5023 694.8614 695.3077 696.4728 -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 -0.898452 0.463404 0.469140 0.456523 -0.908755 0.460588 -0.913060 0.458992 0.462985 0.458142 -0.916882 0.450858 -0.943213 0.449892 0.447399 -0.895709 0.467451 0.469838 -0.939389 0.449137 0.451111 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 8.8985 0.5366 0.5309 0.5435 8.9088 0.5394 8.9131 0.5410 0.5370 0.5419 8.9169 0.5491 8.9432 0.5501 0.5526 8.8957 0.5325 0.5302 8.9394 0.5509 0.5489 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 -0.8985 0.4634 0.4691 0.4565 -0.9088 0.4606 -0.9131 0.4590 0.4630 0.4581 -0.9169 0.4509 -0.9432 0.4499 0.4474 -0.8957 0.4675 0.4698 -0.9394 0.4491 0.4511 1.6843 0.8114 0.7655 0.7757 1.6367 0.7723 1.6251 0.8140 0.8087 0.7742 1.6178 0.8267 1.5960 0.8236 0.8211 1.6889 0.8046 0.7647 1.6031 0.8260 0.8154 1.6843 0.8114 0.7655 0.7757 1.6367 0.7723 1.6251 0.8140 0.8087 0.7742 1.6178 0.8267 1.5960 0.8236 0.8211 1.6889 0.8046 0.7647 1.6031 0.8260 0.8154 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6308 0.7633 0.1398 0.1125 0.1766 0.7776 0.7735 0.6695 0.1643 0.6724 0.7757 0.1483 0.1398 0.6592 0.1507 0.1655 0.6778 0.7074 0.6387 0.7627 0.1109 0.6761 0.7060 0 1 0 2 0 8 0 14 1 18 3 10 4 5 4 8 4 16 6 7 6 9 6 13 7 15 10 11 10 19 11 12 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.007541716 -533.958346238599 -0.29666 -0.24273 -0.53939 0.25208 0.01520 0.26728 0.35089 0.18475 0.53564 0.80578 2.04814 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:-.8217,1.6935,-.7316;-.0802,1.7011,-.0778;-.9074,2.5997,-1.0438;3.1348,.8258,-1.3265;-2.6473,.4709,.8972;-3.0435,-.2172,.353;-.1927,-2.4849,-.2451;-.2835,-1.9348,.5603;-2.0999,.9903,.271;.6755,-2.8904,-.1596;2.7328,.1145,-.8189;1.9377,-.1393,-1.3401;.3927,-.5099,-2.0959;.1316,-1.233,-1.4873;-.0878,.2675,-1.7636;-.463,-.7843,1.902;-1.3093,-.3518,1.6391;-.6147,-1.1479,2.7801;1.1682,1.4036,1.0735;1.7992,.9668,.4633;.7142,.6656,1.5162; 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 393.0402036564 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 3.482e-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:-.8217,1.6935,-.7316;-.0802,1.7011,-.0778;-.9074,2.5997,-1.0438;3.1348,.8258,-1.3265;-2.6473,.4709,.8972;-3.0435,-.2172,.353;-.1927,-2.4849,-.2451;-.2835,-1.9348,.5603;-2.0999,.9903,.271;.6755,-2.8904,-.1596;2.7328,.1145,-.8189;1.9377,-.1393,-1.3401;.3927,-.5099,-2.0959;.1316,-1.233,-1.4873;-.0878,.2675,-1.7636;-.463,-.7843,1.902;-1.3093,-.3518,1.6391;-.6147,-1.1479,2.7801;1.1682,1.4036,1.0735;1.7992,.9668,.4633;.7142,.6656,1.5162; 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 1527 GEPOL Volume 820.6566 GEPOL Surface-area 664.6610 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01030400 393.04020366 -927.05050765 -1518.91607707 591.86556942 -0.05988577 -1064.67546404 530.66516005 2.00630368 35.000022048057 35.000022048057 70.000044096115 -35.077324271757 -3.126423270000 -38.203747541757 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 -530.3378 -530.3101 -530.1429 -530.0466 -529.9786 -529.8702 -529.7953 -30.5653 -30.2662 -30.1590 -29.9640 -29.8875 -29.6081 -29.4271 -16.3388 -16.1185 -15.8775 -15.7653 -15.7450 -15.6185 -15.5646 -13.2520 -12.9506 -12.6065 -12.1201 -12.0841 -12.0346 -11.4681 -10.2073 -10.1788 -10.0548 -9.9472 -9.9333 -9.8240 -9.7103 2.9176 4.3908 4.4611 4.9725 5.2111 6.5107 6.6273 8.0871 8.1515 8.9060 8.9944 9.1745 9.4999 9.7107 22.4410 22.6866 23.1969 23.6025 24.1295 24.3317 24.7072 25.2408 25.4104 25.7041 25.9597 26.4198 27.1067 27.2771 27.9011 28.1600 28.2881 28.6268 28.7514 30.2310 30.7415 31.1123 31.2689 31.4856 32.1714 32.5610 32.8298 33.4293 33.6379 34.4504 34.5196 35.7792 37.1581 39.1657 39.4576 46.4986 47.1266 48.0870 48.2339 48.3014 48.3345 48.3617 48.5536 48.6348 48.6549 48.6934 48.7750 48.8082 48.8988 49.1415 49.1874 49.3107 49.4080 49.5912 49.9779 50.7818 52.5590 53.2238 53.6309 53.7967 54.1050 55.0750 55.3142 68.0863 68.4223 68.6670 69.2865 69.8490 69.8847 70.3323 73.4134 74.1363 74.3718 74.5455 74.6415 74.7736 74.9529 686.8598 688.5513 692.4972 693.5157 694.8671 695.3135 696.4780 -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 -0.898438 0.463421 0.469180 0.456525 -0.908848 0.460571 -0.913145 0.459008 0.463090 0.458142 -0.916938 0.450828 -0.943216 0.449947 0.447411 -0.895768 0.467551 0.469833 -0.939381 0.449122 0.451106 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 8.8984 0.5366 0.5308 0.5435 8.9088 0.5394 8.9131 0.5410 0.5369 0.5419 8.9169 0.5492 8.9432 0.5501 0.5526 8.8958 0.5324 0.5302 8.9394 0.5509 0.5489 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 -0.8984 0.4634 0.4692 0.4565 -0.9088 0.4606 -0.9131 0.4590 0.4631 0.4581 -0.9169 0.4508 -0.9432 0.4499 0.4474 -0.8958 0.4676 0.4698 -0.9394 0.4491 0.4511 1.6843 0.8114 0.7654 0.7757 1.6366 0.7723 1.6250 0.8140 0.8086 0.7742 1.6177 0.8268 1.5961 0.8235 0.8211 1.6889 0.8045 0.7647 1.6031 0.8260 0.8154 1.6843 0.8114 0.7654 0.7757 1.6366 0.7723 1.6250 0.8140 0.8086 0.7742 1.6177 0.8268 1.5961 0.8235 0.8211 1.6889 0.8045 0.7647 1.6031 0.8260 0.8154 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6307 0.7633 0.1399 0.1125 0.1766 0.7776 0.7735 0.6693 0.1644 0.6722 0.7757 0.1484 0.1399 0.6592 0.1507 0.1656 0.6777 0.7075 0.6385 0.7627 0.1110 0.6761 0.7059 0 1 0 2 0 8 0 14 1 18 3 10 4 5 4 8 4 16 6 7 6 9 6 13 7 15 10 11 10 19 11 12 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.007541179 -533.958344311937 -0.30883 -0.24396 -0.55279 0.24617 0.01542 0.26158 0.35113 0.18476 0.53588 0.81312 2.06679 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:-.8221,1.6923,-.7317;-.0807,1.7005,-.0777;-.9078,2.5982,-1.0447;3.1355,.8263,-1.3256;-2.6483,.4709,.8977;-3.0397,-.2179,.3511;-.1937,-2.4857,-.2442;-.2828,-1.935,.5611;-2.1006,.9936,.2744;.6756,-2.8895,-.1612;2.7324,.1145,-.8195;1.9377,-.1377,-1.3421;.3925,-.5118,-2.0961;.1297,-1.2319,-1.4848;-.0845,.2685,-1.7653;-.4631,-.7837,1.902;-1.31,-.3525,1.6387;-.6147,-1.1482,2.7797;1.1683,1.4035,1.0729;1.7986,.9646,.4635;.7135,.667,1.5172; 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 393.0352280095 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 3.483e-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:-.8221,1.6923,-.7317;-.0807,1.7005,-.0777;-.9078,2.5982,-1.0447;3.1355,.8263,-1.3256;-2.6483,.4709,.8977;-3.0397,-.2179,.3511;-.1937,-2.4857,-.2442;-.2828,-1.935,.5611;-2.1006,.9936,.2744;.6756,-2.8895,-.1612;2.7324,.1145,-.8195;1.9377,-.1377,-1.3421;.3925,-.5118,-2.0961;.1297,-1.2319,-1.4848;-.0845,.2685,-1.7653;-.4631,-.7837,1.902;-1.31,-.3525,1.6387;-.6147,-1.1482,2.7797;1.1683,1.4035,1.0729;1.7986,.9646,.4635;.7135,.667,1.5172; 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 1532 GEPOL Volume 820.6928 GEPOL Surface-area 664.6812 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01029284 393.03522801 -927.04552085 -1518.90054843 591.85502758 -0.05996060 -1064.67463319 530.66434035 2.00630521 35.000019736236 35.000019736236 70.000039472472 -35.077336299086 -3.126420782602 -38.203757081688 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 -530.3380 -530.3052 -530.1457 -530.0405 -529.9788 -529.8709 -529.7971 -30.5652 -30.2655 -30.1593 -29.9634 -29.8880 -29.6080 -29.4275 -16.3370 -16.1174 -15.8776 -15.7649 -15.7455 -15.6181 -15.5663 -13.2521 -12.9476 -12.6072 -12.1200 -12.0865 -12.0328 -11.4684 -10.2067 -10.1771 -10.0559 -9.9467 -9.9327 -9.8239 -9.7120 2.9168 4.3903 4.4620 4.9729 5.2133 6.5106 6.6273 8.0878 8.1467 8.9038 8.9941 9.1700 9.5023 9.7110 22.4380 22.6878 23.1944 23.6004 24.1308 24.3380 24.7098 25.2409 25.4094 25.6999 25.9578 26.4203 27.1067 27.2798 27.9029 28.1513 28.2882 28.6258 28.7485 30.2347 30.7441 31.1144 31.2716 31.4912 32.1678 32.5604 32.8322 33.4333 33.6360 34.4487 34.5250 35.7777 37.1632 39.1536 39.4592 46.5038 47.1262 48.0832 48.2344 48.3021 48.3341 48.3627 48.5532 48.6340 48.6586 48.6942 48.7744 48.8095 48.9000 49.1432 49.1917 49.3104 49.4094 49.5906 49.9753 50.7781 52.5517 53.2302 53.6275 53.7969 54.0997 55.0665 55.3116 68.0727 68.4169 68.6722 69.2874 69.8497 69.8811 70.3336 73.4173 74.1254 74.3506 74.5364 74.6407 74.7736 74.9647 686.8605 688.5488 692.4967 693.5117 694.8713 695.3159 696.4774 -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 -0.898440 0.463409 0.469150 0.456498 -0.908842 0.460640 -0.913150 0.459049 0.463012 0.458109 -0.916908 0.450860 -0.943215 0.449982 0.447378 -0.895773 0.467594 0.469838 -0.939418 0.449148 0.451080 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 8.8984 0.5366 0.5308 0.5435 8.9088 0.5394 8.9132 0.5410 0.5370 0.5419 8.9169 0.5491 8.9432 0.5500 0.5526 8.8958 0.5324 0.5302 8.9394 0.5509 0.5489 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 -0.8984 0.4634 0.4692 0.4565 -0.9088 0.4606 -0.9132 0.4590 0.4630 0.4581 -0.9169 0.4509 -0.9432 0.4500 0.4474 -0.8958 0.4676 0.4698 -0.9394 0.4491 0.4511 1.6843 0.8114 0.7655 0.7757 1.6366 0.7723 1.6250 0.8140 0.8086 0.7742 1.6178 0.8267 1.5961 0.8235 0.8211 1.6889 0.8044 0.7647 1.6031 0.8260 0.8155 1.6843 0.8114 0.7655 0.7757 1.6366 0.7723 1.6250 0.8140 0.8086 0.7742 1.6178 0.8267 1.5961 0.8235 0.8211 1.6889 0.8044 0.7647 1.6031 0.8260 0.8155 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6307 0.7633 0.1399 0.1124 0.1766 0.7777 0.7735 0.6693 0.1644 0.6721 0.7757 0.1484 0.1399 0.6591 0.1508 0.1656 0.6776 0.7075 0.6385 0.7627 0.1110 0.6761 0.7059 0 1 0 2 0 8 0 14 1 18 3 10 4 5 4 8 4 16 6 7 6 9 6 13 7 15 10 11 10 19 11 12 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.007541761 -533.958331420933 -0.30137 -0.24344 -0.54480 0.25473 0.01537 0.27010 0.35142 0.18484 0.53626 0.81076 2.06079 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:-.8218,1.6914,-.7321;-.081,1.7,-.0775;-.9079,2.5974,-1.0449;3.135,.8279,-1.3267;-2.6477,.4729,.8987;-3.0407,-.2168,.3545;-.1939,-2.4852,-.2451;-.2844,-1.9357,.5609;-2.1014,.9944,.2731;.6747,-2.8904,-.1606;2.7329,.1166,-.8191;1.9391,-.1388,-1.3416;.3941,-.5116,-2.0962;.1317,-1.2329,-1.486;-.0846,.2674,-1.7651;-.4633,-.7844,1.9015;-1.31,-.3523,1.6385;-.6149,-1.1487,2.7793;1.1677,1.4032,1.0735;1.7984,.9659,.4633;.7136,.6656,1.5167; 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 393.0445658220 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 3.482e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.014 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:-.8218,1.6914,-.7321;-.081,1.7,-.0775;-.9079,2.5974,-1.0449;3.135,.8279,-1.3267;-2.6477,.4729,.8987;-3.0407,-.2168,.3545;-.1939,-2.4852,-.2451;-.2844,-1.9357,.5609;-2.1014,.9944,.2731;.6747,-2.8904,-.1606;2.7329,.1166,-.8191;1.9391,-.1388,-1.3416;.3941,-.5116,-2.0962;.1317,-1.2329,-1.486;-.0846,.2674,-1.7651;-.4633,-.7844,1.9015;-1.31,-.3523,1.6385;-.6149,-1.1487,2.7793;1.1677,1.4032,1.0735;1.7984,.9659,.4633;.7136,.6656,1.5167; 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 820.6432 GEPOL Surface-area 664.6173 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01034493 393.04456582 -927.05491075 -1518.92486992 591.86995917 -0.05991774 -1064.67533739 530.66499246 2.00630408 35.000021840383 35.000021840383 70.000043680767 -35.077297711493 -3.126440342518 -38.203738054011 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 -530.3389 -530.3115 -530.1412 -530.0461 -529.9804 -529.8682 -529.7964 -30.5655 -30.2663 -30.1591 -29.9637 -29.8872 -29.6074 -29.4270 -16.3367 -16.1184 -15.8779 -15.7648 -15.7465 -15.6176 -15.5657 -13.2517 -12.9501 -12.6076 -12.1195 -12.0861 -12.0339 -11.4678 -10.2066 -10.1788 -10.0544 -9.9470 -9.9337 -9.8236 -9.7103 2.9181 4.3904 4.4619 4.9730 5.2126 6.5116 6.6287 8.0887 8.1468 8.9037 8.9944 9.1718 9.5025 9.7120 22.4365 22.6840 23.1962 23.5999 24.1302 24.3357 24.7073 25.2410 25.4087 25.6993 25.9576 26.4204 27.1065 27.2772 27.9014 28.1550 28.2873 28.6264 28.7495 30.2374 30.7464 31.1128 31.2701 31.4874 32.1666 32.5622 32.8312 33.4322 33.6386 34.4491 34.5224 35.7785 37.1597 39.1586 39.4590 46.5045 47.1290 48.0844 48.2337 48.3025 48.3340 48.3620 48.5531 48.6334 48.6560 48.6937 48.7745 48.8087 48.8999 49.1424 49.1911 49.3121 49.4087 49.5893 49.9758 50.7809 52.5520 53.2248 53.6281 53.7969 54.0977 55.0691 55.3098 68.0736 68.4164 68.6639 69.2897 69.8474 69.8818 70.3348 73.4058 74.1341 74.3622 74.5432 74.6432 74.7797 74.9599 686.8621 688.5476 692.4918 693.5117 694.8709 695.3147 696.4795 -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 -0.898439 0.463408 0.469166 0.456521 -0.908808 0.460611 -0.913178 0.459066 0.463033 0.458138 -0.916905 0.450848 -0.943238 0.449962 0.447381 -0.895779 0.467596 0.469848 -0.939464 0.449141 0.451090 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 8.8984 0.5366 0.5308 0.5435 8.9088 0.5394 8.9132 0.5409 0.5370 0.5419 8.9169 0.5492 8.9432 0.5500 0.5526 8.8958 0.5324 0.5302 8.9395 0.5509 0.5489 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 -0.8984 0.4634 0.4692 0.4565 -0.9088 0.4606 -0.9132 0.4591 0.4630 0.4581 -0.9169 0.4508 -0.9432 0.4500 0.4474 -0.8958 0.4676 0.4698 -0.9395 0.4491 0.4511 1.6843 0.8114 0.7655 0.7757 1.6367 0.7723 1.6250 0.8139 0.8086 0.7742 1.6178 0.8267 1.5961 0.8235 0.8211 1.6890 0.8044 0.7647 1.6030 0.8260 0.8155 1.6843 0.8114 0.7655 0.7757 1.6367 0.7723 1.6250 0.8139 0.8086 0.7742 1.6178 0.8267 1.5961 0.8235 0.8211 1.6890 0.8044 0.7647 1.6030 0.8260 0.8155 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6307 0.7633 0.1400 0.1124 0.1766 0.7776 0.7735 0.6693 0.1645 0.6721 0.7757 0.1485 0.1400 0.6591 0.1508 0.1656 0.6776 0.7075 0.6384 0.7627 0.1111 0.6760 0.7059 0 1 0 2 0 8 0 14 1 18 3 10 4 5 4 8 4 16 6 7 6 9 6 13 7 15 10 11 10 19 11 12 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.007541122 -533.958370880197 -0.30649 -0.24386 -0.55035 0.24740 0.01493 0.26234 0.35094 0.18485 0.53579 0.81165 2.06305 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:-.8223,1.6895,-.733;-.0803,1.6981,-.0797;-.9082,2.5953,-1.0464;3.1353,.832,-1.3254;-2.6468,.4747,.9018;-3.0468,-.2108,.3572;-.1947,-2.4855,-.2454;-.2838,-1.9347,.5599;-2.0996,.9944,.2753;.6725,-2.8935,-.1598;2.7343,.1186,-.8198;1.9396,-.1347,-1.342;.3965,-.5129,-2.0964;.1346,-1.2344,-1.4862;-.0838,.2654,-1.766;-.4638,-.7855,1.9006;-1.3106,-.3531,1.6386;-.6142,-1.1496,2.7787;1.1668,1.4025,1.0732;1.7984,.9651,.4639;.7122,.6649,1.5161; 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 393.0382733734 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 3.480e-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:-.8223,1.6895,-.733;-.0803,1.6981,-.0797;-.9082,2.5953,-1.0464;3.1353,.832,-1.3254;-2.6468,.4747,.9018;-3.0468,-.2108,.3572;-.1947,-2.4855,-.2454;-.2838,-1.9347,.5599;-2.0996,.9944,.2753;.6725,-2.8935,-.1598;2.7343,.1186,-.8198;1.9396,-.1347,-1.342;.3965,-.5129,-2.0964;.1346,-1.2344,-1.4862;-.0838,.2654,-1.766;-.4638,-.7855,1.9006;-1.3106,-.3531,1.6386;-.6142,-1.1496,2.7787;1.1668,1.4025,1.0732;1.7984,.9651,.4639;.7122,.6649,1.5161; 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 1532 GEPOL Volume 820.5598 GEPOL Surface-area 664.5012 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01030851 393.03827337 -927.04858188 -1518.91371530 591.86513342 -0.05994869 -1064.67455992 530.66425141 2.00630541 35.000024361380 35.000024361380 70.000048722761 -35.077393117342 -3.126469521986 -38.203862639329 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 -530.3377 -530.3063 -530.1438 -530.0390 -529.9751 -529.8704 -529.7969 -30.5653 -30.2654 -30.1582 -29.9620 -29.8867 -29.6066 -29.4265 -16.3391 -16.1173 -15.8774 -15.7638 -15.7441 -15.6178 -15.5653 -13.2516 -12.9498 -12.6063 -12.1191 -12.0845 -12.0339 -11.4668 -10.2064 -10.1771 -10.0552 -9.9453 -9.9310 -9.8232 -9.7117 2.9201 4.3905 4.4630 4.9740 5.2103 6.5112 6.6279 8.0902 8.1524 8.9068 8.9999 9.1742 9.5023 9.7166 22.4363 22.6830 23.1975 23.6015 24.1285 24.3385 24.7069 25.2390 25.4088 25.7032 25.9613 26.4186 27.1096 27.2746 27.9002 28.1579 28.2880 28.6267 28.7492 30.2371 30.7470 31.1224 31.2768 31.4874 32.1748 32.5671 32.8322 33.4298 33.6424 34.4453 34.5195 35.7727 37.1650 39.1492 39.4624 46.5058 47.1302 48.0845 48.2351 48.3038 48.3344 48.3628 48.5533 48.6336 48.6571 48.6946 48.7755 48.8106 48.9007 49.1424 49.1901 49.3118 49.4092 49.5910 49.9777 50.7843 52.5529 53.2279 53.6267 53.7948 54.0904 55.0704 55.3123 68.0850 68.4294 68.6803 69.2941 69.8552 69.8895 70.3295 73.4105 74.1401 74.3594 74.5496 74.6493 74.7830 74.9746 686.8631 688.5540 692.5042 693.5199 694.8808 695.3237 696.4837 -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 -0.898406 0.463403 0.469153 0.456475 -0.908861 0.460638 -0.913233 0.459099 0.463079 0.458105 -0.916964 0.450879 -0.943207 0.449985 0.447392 -0.895820 0.467677 0.469848 -0.939473 0.449140 0.451091 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 8.8984 0.5366 0.5308 0.5435 8.9089 0.5394 8.9132 0.5409 0.5369 0.5419 8.9170 0.5491 8.9432 0.5500 0.5526 8.8958 0.5323 0.5302 8.9395 0.5509 0.5489 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 -0.8984 0.4634 0.4692 0.4565 -0.9089 0.4606 -0.9132 0.4591 0.4631 0.4581 -0.9170 0.4509 -0.9432 0.4500 0.4474 -0.8958 0.4677 0.4698 -0.9395 0.4491 0.4511 1.6843 0.8114 0.7655 0.7757 1.6367 0.7723 1.6249 0.8139 0.8086 0.7742 1.6177 0.8267 1.5961 0.8235 0.8210 1.6890 0.8044 0.7647 1.6030 0.8260 0.8155 1.6843 0.8114 0.7655 0.7757 1.6367 0.7723 1.6249 0.8139 0.8086 0.7742 1.6177 0.8267 1.5961 0.8235 0.8210 1.6890 0.8044 0.7647 1.6030 0.8260 0.8155 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6307 0.7633 0.1401 0.1123 0.1766 0.7777 0.7735 0.6691 0.1646 0.6719 0.7757 0.1486 0.1401 0.6590 0.1508 0.1657 0.6775 0.7076 0.6382 0.7627 0.1111 0.6761 0.7058 0 1 0 2 0 8 0 14 1 18 3 10 4 5 4 8 4 16 6 7 6 9 6 13 7 15 10 11 10 19 11 12 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.007540159 -533.958320559065 -0.31209 -0.24495 -0.55704 0.25134 0.01537 0.26671 0.35165 0.18499 0.53664 0.81818 2.07964 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:-.8223,1.6892,-.7332;-.0817,1.6979,-.0783;-.9077,2.595,-1.0467;3.1349,.8318,-1.3274;-2.6478,.4752,.902;-3.0454,-.2113,.357;-.1946,-2.4862,-.2457;-.2851,-1.9354,.5595;-2.0996,.9948,.2765;.6732,-2.8925,-.1598;2.7344,.1198,-.8194;1.9403,-.1366,-1.341;.397,-.5134,-2.0963;.1336,-1.2341,-1.4857;-.082,.266,-1.7664;-.4642,-.7857,1.9001;-1.3106,-.3518,1.6389;-.6145,-1.1497,2.7783;1.1665,1.4024,1.0735;1.7984,.9665,.4635;.7129,.6639,1.5157; 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 393.0205438894 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 3.480e-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 0.017 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:-.8223,1.6892,-.7332;-.0817,1.6979,-.0783;-.9077,2.595,-1.0467;3.1349,.8318,-1.3274;-2.6478,.4752,.902;-3.0454,-.2113,.357;-.1946,-2.4862,-.2457;-.2851,-1.9354,.5595;-2.0996,.9948,.2765;.6732,-2.8925,-.1598;2.7344,.1198,-.8194;1.9403,-.1366,-1.341;.397,-.5134,-2.0963;.1336,-1.2341,-1.4857;-.082,.266,-1.7664;-.4642,-.7857,1.9001;-1.3106,-.3518,1.6389;-.6145,-1.1497,2.7783;1.1665,1.4024,1.0735;1.7984,.9665,.4635;.7129,.6639,1.5157; 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 1532 GEPOL Volume 820.5758 GEPOL Surface-area 664.5546 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.8s) Overall time for CPCM initialization 0.9s -534.01037127 393.02054389 -927.03091516 -1518.87497327 591.84405811 -0.05996105 -1064.67519774 530.66482646 2.00630444 35.000024356774 35.000024356774 70.000048713549 -35.077258308909 -3.126455923272 -38.203714232180 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 -530.3390 -530.3109 -530.1442 -530.0461 -529.9824 -529.8688 -529.7961 -30.5663 -30.2666 -30.1597 -29.9636 -29.8878 -29.6071 -29.4269 -16.3398 -16.1180 -15.8779 -15.7656 -15.7453 -15.6180 -15.5657 -13.2521 -12.9509 -12.6079 -12.1193 -12.0872 -12.0339 -11.4683 -10.2072 -10.1782 -10.0558 -9.9471 -9.9330 -9.8234 -9.7113 2.9190 4.3898 4.4625 4.9742 5.2111 6.5111 6.6281 8.0891 8.1494 8.9045 8.9980 9.1718 9.5033 9.7145 22.4347 22.6840 23.1961 23.5989 24.1304 24.3382 24.7054 25.2390 25.4093 25.7014 25.9599 26.4198 27.1089 27.2740 27.9004 28.1549 28.2875 28.6265 28.7502 30.2362 30.7456 31.1193 31.2757 31.4896 32.1746 32.5618 32.8307 33.4362 33.6391 34.4445 34.5195 35.7761 37.1614 39.1578 39.4587 46.5061 47.1288 48.0823 48.2337 48.3034 48.3335 48.3612 48.5520 48.6332 48.6563 48.6937 48.7745 48.8087 48.8999 49.1427 49.1913 49.3112 49.4090 49.5899 49.9771 50.7811 52.5521 53.2272 53.6257 53.7971 54.0903 55.0695 55.3103 68.0799 68.4243 68.6701 69.2926 69.8503 69.8860 70.3309 73.4262 74.1365 74.3565 74.5390 74.6521 74.7805 74.9674 686.8622 688.5499 692.4972 693.5180 694.8765 695.3196 696.4819 -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 -0.898446 0.463407 0.469164 0.456510 -0.908866 0.460657 -0.913275 0.459135 0.463051 0.458127 -0.916958 0.450864 -0.943202 0.449991 0.447368 -0.895818 0.467677 0.469865 -0.939499 0.449150 0.451098 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 8.8984 0.5366 0.5308 0.5435 8.9089 0.5393 8.9133 0.5409 0.5369 0.5419 8.9170 0.5491 8.9432 0.5500 0.5526 8.8958 0.5323 0.5301 8.9395 0.5509 0.5489 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 -0.8984 0.4634 0.4692 0.4565 -0.9089 0.4607 -0.9133 0.4591 0.4631 0.4581 -0.9170 0.4509 -0.9432 0.4500 0.4474 -0.8958 0.4677 0.4699 -0.9395 0.4491 0.4511 1.6843 0.8114 0.7655 0.7757 1.6366 0.7723 1.6249 0.8139 0.8086 0.7742 1.6177 0.8267 1.5961 0.8235 0.8211 1.6890 0.8044 0.7647 1.6030 0.8260 0.8155 1.6843 0.8114 0.7655 0.7757 1.6366 0.7723 1.6249 0.8139 0.8086 0.7742 1.6177 0.8267 1.5961 0.8235 0.8211 1.6890 0.8044 0.7647 1.6030 0.8260 0.8155 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6306 0.7633 0.1401 0.1123 0.1767 0.7776 0.7734 0.6691 0.1646 0.6719 0.7757 0.1486 0.1401 0.6590 0.1508 0.1657 0.6775 0.7076 0.6382 0.7627 0.1112 0.6760 0.7058 0 1 0 2 0 8 0 14 1 18 3 10 4 5 4 8 4 16 6 7 6 9 6 13 7 15 10 11 10 19 11 12 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.007540167 -533.958386203646 -0.30904 -0.24452 -0.55356 0.25144 0.01503 0.26647 0.35146 0.18493 0.53639 0.81557 2.07300 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:-.8224,1.6886,-.7333;-.0816,1.6976,-.0787;-.908,2.5943,-1.0471;3.1352,.8334,-1.3266;-2.6475,.4765,.9031;-3.0465,-.2102,.3595;-.1949,-2.4858,-.246;-.2848,-1.9356,.5597;-2.1006,.9956,.276;.672,-2.894,-.1599;2.7349,.1204,-.8197;1.9413,-.1359,-1.342;.398,-.5135,-2.0965;.1352,-1.2346,-1.4861;-.0819,.2653,-1.7664;-.4641,-.7854,1.9;-1.3111,-.3533,1.6382;-.6144,-1.1499,2.778;1.1665,1.4023,1.0732;1.7982,.9655,.4637;.7122,.6646,1.516; 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 393.0175647089 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 3.480e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 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:-.8224,1.6886,-.7333;-.0816,1.6976,-.0787;-.908,2.5943,-1.0471;3.1352,.8334,-1.3266;-2.6475,.4765,.9031;-3.0465,-.2102,.3595;-.1949,-2.4858,-.246;-.2848,-1.9356,.5597;-2.1006,.9956,.276;.672,-2.894,-.1599;2.7349,.1204,-.8197;1.9413,-.1359,-1.342;.398,-.5135,-2.0965;.1352,-1.2346,-1.4861;-.0819,.2653,-1.7664;-.4641,-.7854,1.9;-1.3111,-.3533,1.6382;-.6144,-1.1499,2.778;1.1665,1.4023,1.0732;1.7982,.9655,.4637;.7122,.6646,1.516; 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 820.5541 GEPOL Surface-area 664.5082 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01033469 393.01756471 -927.02789940 -1518.87258716 591.84468776 -0.05995756 -1064.67482065 530.66448596 2.00630502 35.000025083965 35.000025083965 70.000050167930 -35.077370801624 -3.126469964683 -38.203840766306 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 -530.3388 -530.3072 -530.1438 -530.0404 -529.9754 -529.8693 -529.7977 -30.5658 -30.2657 -30.1587 -29.9622 -29.8873 -29.6067 -29.4263 -16.3385 -16.1174 -15.8772 -15.7644 -15.7451 -15.6182 -15.5655 -13.2513 -12.9501 -12.6073 -12.1182 -12.0855 -12.0344 -11.4674 -10.2064 -10.1770 -10.0558 -9.9455 -9.9319 -9.8230 -9.7108 2.9203 4.3901 4.4631 4.9745 5.2107 6.5118 6.6286 8.0901 8.1499 8.9050 8.9989 9.1722 9.5037 9.7162 22.4349 22.6818 23.1975 23.6001 24.1296 24.3389 24.7054 25.2396 25.4089 25.7006 25.9613 26.4202 27.1100 27.2744 27.9007 28.1578 28.2871 28.6255 28.7489 30.2399 30.7474 31.1213 31.2759 31.4875 32.1720 32.5649 32.8323 33.4333 33.6418 34.4444 34.5187 35.7725 37.1619 39.1515 39.4628 46.5076 47.1306 48.0831 48.2346 48.3036 48.3338 48.3627 48.5531 48.6329 48.6559 48.6947 48.7751 48.8100 48.9010 49.1424 49.1917 49.3121 49.4091 49.5894 49.9767 50.7844 52.5515 53.2267 53.6261 53.7960 54.0894 55.0693 55.3096 68.0818 68.4262 68.6709 69.2969 69.8507 69.8883 70.3307 73.4096 74.1412 74.3618 74.5422 74.6517 74.7854 74.9703 686.8645 688.5512 692.4989 693.5173 694.8798 695.3207 696.4843 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 -0.898415 0.463391 0.469145 0.456480 -0.908842 0.460655 -0.913235 0.459147 0.463040 0.458107 -0.916933 0.450888 -0.943215 0.449989 0.447364 -0.895820 0.467673 0.469867 -0.939542 0.449164 0.451092 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 8.8984 0.5366 0.5309 0.5435 8.9088 0.5393 8.9132 0.5409 0.5370 0.5419 8.9169 0.5491 8.9432 0.5500 0.5526 8.8958 0.5323 0.5301 8.9395 0.5508 0.5489 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 -0.8984 0.4634 0.4691 0.4565 -0.9088 0.4607 -0.9132 0.4591 0.4630 0.4581 -0.9169 0.4509 -0.9432 0.4500 0.4474 -0.8958 0.4677 0.4699 -0.9395 0.4492 0.4511 1.6843 0.8114 0.7655 0.7757 1.6367 0.7723 1.6250 0.8139 0.8086 0.7742 1.6177 0.8267 1.5961 0.8236 0.8211 1.6890 0.8044 0.7647 1.6030 0.8260 0.8155 1.6843 0.8114 0.7655 0.7757 1.6367 0.7723 1.6250 0.8139 0.8086 0.7742 1.6177 0.8267 1.5961 0.8236 0.8211 1.6890 0.8044 0.7647 1.6030 0.8260 0.8155 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6306 0.7633 0.1401 0.1123 0.1767 0.7777 0.7734 0.6691 0.1646 0.6719 0.7757 0.1486 0.1401 0.6590 0.1508 0.1657 0.6774 0.7076 0.6381 0.7627 0.1112 0.6760 0.7058 0 1 0 2 0 8 0 14 1 18 3 10 4 5 4 8 4 16 6 7 6 9 6 13 7 15 10 11 10 19 11 12 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.007539137 -533.958346123788 -0.31274 -0.24486 -0.55760 0.24666 0.01462 0.26128 0.35168 0.18494 0.53662 0.81679 2.07612 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:-.823,1.6859,-.7342;-.0814,1.6956,-.0805;-.9088,2.5913,-1.0489;3.1353,.8383,-1.3263;-2.6471,.4797,.907;-3.0516,-.2043,.364;-.1957,-2.4866,-.2472;-.2863,-1.9364,.5585;-2.1011,.9977,.2782;.6699,-2.8973,-.1589;2.7368,.1241,-.8199;1.9437,-.1338,-1.3423;.4016,-.5152,-2.0965;.1384,-1.2359,-1.4858;-.0796,.2634,-1.768;-.465,-.7873,1.8984;-1.3113,-.3523,1.6389;-.614,-1.1512,2.7768;1.165,1.4013,1.0734;1.7982,.967,.4637;.7117,.6619,1.5145; 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 392.9915729600 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 3.479e-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:-.823,1.6859,-.7342;-.0814,1.6956,-.0805;-.9088,2.5913,-1.0489;3.1353,.8383,-1.3263;-2.6471,.4797,.907;-3.0516,-.2043,.364;-.1957,-2.4866,-.2472;-.2863,-1.9364,.5585;-2.1011,.9977,.2782;.6699,-2.8973,-.1589;2.7368,.1241,-.8199;1.9437,-.1338,-1.3423;.4016,-.5152,-2.0965;.1384,-1.2359,-1.4858;-.0796,.2634,-1.768;-.465,-.7873,1.8984;-1.3113,-.3523,1.6389;-.614,-1.1512,2.7768;1.165,1.4013,1.0734;1.7982,.967,.4637;.7117,.6619,1.5145; 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 1535 GEPOL Volume 820.4774 GEPOL Surface-area 664.4037 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01036142 392.99157296 -927.00193438 -1518.82636470 591.82443032 -0.05994886 -1064.67504482 530.66468340 2.00630469 35.000028096234 35.000028096234 70.000056192469 -35.077345853760 -3.126491043140 -38.203836896900 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 -530.3384 -530.3082 -530.1431 -530.0431 -529.9796 -529.8676 -529.7961 -30.5657 -30.2656 -30.1588 -29.9622 -29.8868 -29.6057 -29.4259 -16.3388 -16.1161 -15.8773 -15.7646 -15.7451 -15.6182 -15.5654 -13.2508 -12.9519 -12.6072 -12.1178 -12.0853 -12.0351 -11.4666 -10.2066 -10.1768 -10.0550 -9.9456 -9.9320 -9.8226 -9.7108 2.9225 4.3895 4.4637 4.9754 5.2087 6.5118 6.6283 8.0909 8.1508 8.9047 9.0019 9.1734 9.5035 9.7199 22.4307 22.6770 23.1984 23.6008 24.1297 24.3416 24.7031 25.2382 25.4075 25.7027 25.9625 26.4197 27.1134 27.2707 27.8983 28.1569 28.2868 28.6283 28.7473 30.2415 30.7482 31.1231 31.2786 31.4844 32.1778 32.5678 32.8325 33.4311 33.6446 34.4385 34.5140 35.7706 37.1604 39.1485 39.4596 46.5105 47.1318 48.0824 48.2347 48.3050 48.3339 48.3622 48.5527 48.6328 48.6553 48.6947 48.7752 48.8099 48.9011 49.1426 49.1909 49.3128 49.4090 49.5885 49.9786 50.7868 52.5543 53.2265 53.6240 53.7931 54.0779 55.0701 55.3090 68.0788 68.4305 68.6734 69.2959 69.8548 69.8916 70.3278 73.4057 74.1423 74.3580 74.5545 74.6570 74.7891 74.9801 686.8661 688.5504 692.4982 693.5177 694.8821 695.3250 696.4854 -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 -0.898426 0.463375 0.469116 0.456487 -0.908829 0.460658 -0.913298 0.459189 0.463068 0.458116 -0.916995 0.450913 -0.943185 0.450020 0.447339 -0.895822 0.467726 0.469865 -0.939564 0.449142 0.451103 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 8.8984 0.5366 0.5309 0.5435 8.9088 0.5393 8.9133 0.5408 0.5369 0.5419 8.9170 0.5491 8.9432 0.5500 0.5527 8.8958 0.5323 0.5301 8.9396 0.5509 0.5489 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 -0.8984 0.4634 0.4691 0.4565 -0.9088 0.4607 -0.9133 0.4592 0.4631 0.4581 -0.9170 0.4509 -0.9432 0.4500 0.4473 -0.8958 0.4677 0.4699 -0.9396 0.4491 0.4511 1.6843 0.8115 0.7655 0.7757 1.6367 0.7722 1.6249 0.8138 0.8086 0.7742 1.6177 0.8267 1.5962 0.8235 0.8210 1.6890 0.8043 0.7647 1.6029 0.8260 0.8155 1.6843 0.8115 0.7655 0.7757 1.6367 0.7722 1.6249 0.8138 0.8086 0.7742 1.6177 0.8267 1.5962 0.8235 0.8210 1.6890 0.8043 0.7647 1.6029 0.8260 0.8155 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6306 0.7634 0.1402 0.1122 0.1767 0.7777 0.7734 0.6691 0.1647 0.6717 0.7757 0.1487 0.1402 0.6589 0.1508 0.1657 0.6773 0.7077 0.6380 0.7627 0.1113 0.6760 0.7057 0 1 0 2 0 8 0 14 1 18 3 10 4 5 4 8 4 16 6 7 6 9 6 13 7 15 10 11 10 19 11 12 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.007536794 -533.958361704063 -0.31802 -0.24581 -0.56383 0.24983 0.01455 0.26439 0.35092 0.18514 0.53606 0.82169 2.08856 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:-.823,1.6859,-.7342;-.0814,1.6956,-.0805;-.9088,2.5913,-1.0489;3.1353,.8383,-1.3263;-2.6471,.4797,.907;-3.0516,-.2043,.364;-.1957,-2.4866,-.2472;-.2863,-1.9364,.5585;-2.1011,.9977,.2782;.6699,-2.8973,-.1589;2.7368,.1241,-.8199;1.9437,-.1338,-1.3423;.4016,-.5152,-2.0965;.1384,-1.2359,-1.4858;-.0796,.2634,-1.768;-.465,-.7873,1.8984;-1.3113,-.3523,1.6389;-.614,-1.1512,2.7768;1.165,1.4013,1.0734;1.7982,.967,.4637;.7117,.6619,1.5145; 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 392.9915729600 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 3.479e-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 0.018 sec Total time needed 0.023 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:-.823,1.6859,-.7342;-.0814,1.6956,-.0805;-.9088,2.5913,-1.0489;3.1353,.8383,-1.3263;-2.6471,.4797,.907;-3.0516,-.2043,.364;-.1957,-2.4866,-.2472;-.2863,-1.9364,.5585;-2.1011,.9977,.2782;.6699,-2.8973,-.1589;2.7368,.1241,-.8199;1.9437,-.1338,-1.3423;.4016,-.5152,-2.0965;.1384,-1.2359,-1.4858;-.0796,.2634,-1.768;-.465,-.7873,1.8984;-1.3113,-.3523,1.6389;-.614,-1.1512,2.7768;1.165,1.4013,1.0734;1.7982,.967,.4637;.7117,.6619,1.5145; 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 1535 GEPOL Volume 820.4774 GEPOL Surface-area 664.4037 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01036803 392.99157296 -927.00194099 -1518.82603039 591.82408941 -0.05995832 -1064.67492363 530.66455560 2.00630495 35.000028070956 35.000028070956 70.000056141912 -35.077336940434 -3.126491500240 -38.203828440675 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 -530.3385 -530.3092 -530.1447 -530.0410 -529.9761 -529.8693 -529.7971 -30.5661 -30.2658 -30.1587 -29.9619 -29.8871 -29.6060 -29.4259 -16.3391 -16.1164 -15.8775 -15.7640 -15.7452 -15.6183 -15.5657 -13.2511 -12.9519 -12.6073 -12.1174 -12.0853 -12.0354 -11.4668 -10.2067 -10.1771 -10.0557 -9.9451 -9.9313 -9.8228 -9.7109 2.9223 4.3895 4.4636 4.9754 5.2087 6.5117 6.6283 8.0907 8.1504 8.9047 9.0018 9.1730 9.5034 9.7198 22.4307 22.6768 23.1982 23.6008 24.1296 24.3416 24.7032 25.2379 25.4074 25.7027 25.9627 26.4196 27.1132 27.2707 27.8982 28.1568 28.2868 28.6283 28.7473 30.2413 30.7482 31.1229 31.2788 31.4847 32.1777 32.5677 32.8326 33.4308 33.6448 34.4386 34.5139 35.7703 37.1602 39.1485 39.4594 46.5104 47.1318 48.0821 48.2348 48.3047 48.3338 48.3625 48.5523 48.6326 48.6554 48.6946 48.7751 48.8102 48.9008 49.1424 49.1908 49.3126 49.4089 49.5888 49.9784 50.7869 52.5542 53.2262 53.6239 53.7929 54.0776 55.0705 55.3090 68.0785 68.4305 68.6738 69.2958 69.8546 69.8914 70.3278 73.4052 74.1424 74.3582 74.5542 74.6569 74.7889 74.9799 686.8656 688.5513 692.4991 693.5171 694.8824 695.3245 696.4850 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 -0.898415 0.463364 0.469113 0.456466 -0.908836 0.460682 -0.913303 0.459220 0.463053 0.458111 -0.916986 0.450931 -0.943192 0.450019 0.447328 -0.895835 0.467737 0.469873 -0.939591 0.449167 0.451093 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 8.8984 0.5366 0.5309 0.5435 8.9088 0.5393 8.9133 0.5408 0.5369 0.5419 8.9170 0.5491 8.9432 0.5500 0.5527 8.8958 0.5323 0.5301 8.9396 0.5508 0.5489 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 -0.8984 0.4634 0.4691 0.4565 -0.9088 0.4607 -0.9133 0.4592 0.4631 0.4581 -0.9170 0.4509 -0.9432 0.4500 0.4473 -0.8958 0.4677 0.4699 -0.9396 0.4492 0.4511 1.6843 0.8115 0.7655 0.7757 1.6367 0.7722 1.6249 0.8138 0.8086 0.7742 1.6177 0.8266 1.5962 0.8236 0.8210 1.6890 0.8043 0.7647 1.6029 0.8260 0.8155 1.6843 0.8115 0.7655 0.7757 1.6367 0.7722 1.6249 0.8138 0.8086 0.7742 1.6177 0.8266 1.5962 0.8236 0.8210 1.6890 0.8043 0.7647 1.6029 0.8260 0.8155 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6306 0.7634 0.1402 0.1122 0.1767 0.7777 0.7734 0.6691 0.1647 0.6717 0.7757 0.1488 0.1402 0.6589 0.1508 0.1657 0.6773 0.7077 0.6380 0.7627 0.1113 0.6760 0.7057 0 1 0 2 0 8 0 14 1 18 3 10 4 5 4 8 4 16 6 7 6 9 6 13 7 15 10 11 10 19 11 12 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.007536794 -533.958368308856 -0.31802 -0.24582 -0.56384 0.24983 0.01429 0.26412 0.35092 0.18521 0.53613 0.82165 2.08847