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:-2.0389,-1.0256,.5274;-2.7911,-1.6259,.5223;-1.2896,-1.5098,.1155;1.2286,-1.0343,.7697;-.83,.4346,2.5346;-.993,1.336,2.2356;-1.4824,1.3964,-.8067;-1.8281,.5815,-.4;-1.3516,-.1181,1.9218;-.8092,1.6896,-.1843;1.5641,-.3429,1.3627;.7594,.0003,1.8032;2.3716,1.3444,-.5955;2.0867,.7885,.1701;1.9086,2.1804,-.4715;.2295,-1.9764,-.6054;.3647,-1.2924,-1.3057;.3456,-2.8305,-1.0329;.5429,.1116,-2.2928;-.2389,.5799,-1.9414;1.2785,.5364,-1.8045; 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 396.2712646905 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 3.430e-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 0.014 sec Total time needed 0.019 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:-2.0389,-1.0256,.5274;-2.7911,-1.6259,.5223;-1.2896,-1.5098,.1155;1.2286,-1.0343,.7697;-.83,.4346,2.5346;-.993,1.336,2.2356;-1.4824,1.3964,-.8067;-1.8281,.5815,-.4;-1.3516,-.1181,1.9218;-.8092,1.6896,-.1843;1.5641,-.3429,1.3627;.7594,.0003,1.8032;2.3716,1.3444,-.5955;2.0867,.7885,.1701;1.9086,2.1804,-.4715;.2295,-1.9764,-.6054;.3647,-1.2924,-1.3057;.3456,-2.8305,-1.0329;.5429,.1116,-2.2928;-.2389,.5799,-1.9414;1.2785,.5364,-1.8045; 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 1526 GEPOL Volume 822.3630 GEPOL Surface-area 665.0028 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00969191 396.27126469 -930.28095660 -1524.52426923 594.24331263 -0.07305452 -1064.65954058 530.64984868 2.00633156 35.000031386020 35.000031386020 70.000062772041 -35.074843577414 -3.125485526627 -38.200329104041 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 -530.3538 -530.2975 -530.1447 -530.1309 -529.9459 -529.8837 -529.8416 -30.5812 -30.2004 -30.1484 -30.0970 -29.8513 -29.6808 -29.4122 -16.4717 -16.1035 -15.8422 -15.8190 -15.7576 -15.5405 -15.5157 -13.3739 -12.7901 -12.4852 -12.3495 -12.1648 -11.9467 -11.5391 -10.3174 -10.1516 -10.0173 -9.9946 -9.8917 -9.8086 -9.7340 2.5329 4.0570 4.4232 5.1408 5.8141 6.3295 7.1392 7.7339 8.4900 8.6841 8.8488 9.0348 9.4800 9.7445 22.4866 22.6966 23.1304 23.2729 24.0300 24.1069 24.3208 25.0642 25.4877 25.9873 26.0335 26.3485 26.6862 27.3463 27.5497 27.9644 28.7676 28.8720 29.2627 29.5508 30.3294 30.9436 31.1910 31.4237 32.1301 32.2787 33.1220 33.5218 34.1235 35.0431 35.5792 36.1897 38.1823 39.1933 39.6713 45.4135 47.5472 48.0677 48.1791 48.3280 48.4236 48.4509 48.4882 48.5690 48.6620 48.7191 48.7799 48.8064 48.9473 49.0725 49.1685 49.3383 49.4083 49.6233 49.9067 51.0851 51.8843 53.1069 53.9756 54.3291 54.4925 54.6621 55.7849 66.9368 67.8391 68.4033 69.1624 69.4976 69.8937 70.3150 73.1436 73.4986 74.2350 74.4848 74.7597 74.8551 75.0870 685.7268 690.9287 691.3523 692.7029 694.4791 695.3013 696.3972 -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 -0.899816 0.472546 0.472363 0.449857 -0.908684 0.459982 -0.907530 0.457212 0.462242 0.454568 -0.937822 0.450182 -0.920894 0.455817 0.454899 -0.901828 0.464015 0.470520 -0.939337 0.445279 0.446430 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 8.8998 0.5275 0.5276 0.5501 8.9087 0.5400 8.9075 0.5428 0.5378 0.5454 8.9378 0.5498 8.9209 0.5442 0.5451 8.9018 0.5360 0.5295 8.9393 0.5547 0.5536 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 -0.8998 0.4725 0.4724 0.4499 -0.9087 0.4600 -0.9075 0.4572 0.4622 0.4546 -0.9378 0.4502 -0.9209 0.4558 0.4549 -0.9018 0.4640 0.4705 -0.9393 0.4453 0.4464 1.6835 0.7631 0.7982 0.8152 1.6361 0.7752 1.6292 0.8130 0.8091 0.7847 1.6022 0.8250 1.6138 0.8201 0.7781 1.6761 0.8111 0.7646 1.6041 0.8249 0.8278 1.6835 0.7631 0.7982 0.8152 1.6361 0.7752 1.6292 0.8130 0.8091 0.7847 1.6022 0.8250 1.6138 0.8201 0.7781 1.6761 0.8111 0.7646 1.6041 0.8249 0.8278 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7596 0.6476 0.1160 0.1255 0.1456 0.7127 0.1015 0.7713 0.6804 0.1479 0.6951 0.7688 0.1302 0.6786 0.1638 0.6552 0.7774 0.1460 0.6316 0.7619 0.1759 0.6965 0.6830 0 1 0 2 0 7 0 8 2 15 3 10 3 15 4 5 4 8 4 11 6 7 6 9 6 19 10 11 10 13 12 13 12 14 12 20 15 16 15 17 16 18 18 19 18 20 -0.007897064 -533.957868584826 -1.70042 -0.32427 -2.02469 -0.50145 -0.21058 -0.71203 0.12416 0.10903 0.23319 2.15887 5.48741 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:-2.0377,-1.0256,.5255;-2.7904,-1.6245,.5171;-1.2874,-1.5105,.1159;1.2273,-1.0377,.775;-.8297,.4359,2.5347;-.9866,1.3354,2.23;-1.4838,1.3941,-.8106;-1.826,.5823,-.3953;-1.3541,-.1172,1.9234;-.818,1.7018,-.186;1.5662,-.3435,1.3626;.7639,-.0009,1.8077;2.3689,1.3471,-.5967;2.0961,.7823,.1648;1.8968,2.1751,-.4635;.2325,-1.975,-.6042;.3601,-1.2909,-1.3059;.3458,-2.8288,-1.0328;.5442,.1106,-2.2929;-.2389,.5779,-1.944;1.2781,.5361,-1.8027; 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 396.2848422454 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 3.429e-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 0.016 sec Total time needed 0.022 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:-2.0377,-1.0256,.5255;-2.7904,-1.6245,.5171;-1.2874,-1.5105,.1159;1.2273,-1.0377,.775;-.8297,.4359,2.5347;-.9866,1.3354,2.23;-1.4838,1.3941,-.8106;-1.826,.5823,-.3953;-1.3541,-.1172,1.9234;-.818,1.7018,-.186;1.5662,-.3435,1.3626;.7639,-.0009,1.8077;2.3689,1.3471,-.5967;2.0961,.7823,.1648;1.8968,2.1751,-.4635;.2325,-1.975,-.6042;.3601,-1.2909,-1.3059;.3458,-2.8288,-1.0328;.5442,.1106,-2.2929;-.2389,.5779,-1.944;1.2781,.5361,-1.8027; 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 1526 GEPOL Volume 822.1706 GEPOL Surface-area 664.7492 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00973300 396.28484225 -930.29457524 -1524.55354838 594.25897314 -0.07296504 -1064.66378195 530.65404895 2.00632368 35.000042986334 35.000042986334 70.000085972669 -35.075546884938 -3.125545343650 -38.201092228588 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 -530.3519 -530.2943 -530.1437 -530.1304 -529.9380 -529.8797 -529.8403 -30.5814 -30.2029 -30.1483 -30.0948 -29.8578 -29.6813 -29.4168 -16.4728 -16.0991 -15.8458 -15.8194 -15.7551 -15.5433 -15.5190 -13.3746 -12.7936 -12.4900 -12.3541 -12.1619 -11.9452 -11.5387 -10.3174 -10.1512 -10.0139 -9.9935 -9.8952 -9.8060 -9.7327 2.5320 4.0523 4.4308 5.1509 5.8112 6.3278 7.1631 7.7411 8.4866 8.7032 8.8570 9.0330 9.4847 9.7476 22.4880 22.7054 23.1329 23.2627 24.0319 24.1008 24.3244 25.0547 25.4898 25.9805 26.0434 26.3618 26.7055 27.3376 27.5501 27.9686 28.7613 28.8819 29.2553 29.5613 30.3645 30.9277 31.1981 31.4186 32.1371 32.2630 33.1177 33.5332 34.1189 35.0791 35.5832 36.2012 38.1703 39.1637 39.6721 45.4156 47.5563 48.0685 48.1774 48.3290 48.4233 48.4511 48.4787 48.5607 48.6600 48.7239 48.7786 48.8075 48.9432 49.0671 49.1723 49.3338 49.4024 49.6156 49.9131 51.0959 51.8716 53.1053 53.9752 54.3372 54.4981 54.6609 55.7919 66.9633 67.8118 68.4105 69.1822 69.4936 69.9027 70.3240 73.1494 73.5054 74.2444 74.5048 74.8193 74.8771 75.0747 685.7284 690.9520 691.3507 692.7228 694.4739 695.2849 696.3940 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 -0.899762 0.472524 0.472345 0.449949 -0.908636 0.459945 -0.907824 0.457224 0.462109 0.454763 -0.937932 0.449960 -0.920436 0.455821 0.454958 -0.901878 0.463986 0.470457 -0.939534 0.445488 0.446471 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 8.8998 0.5275 0.5277 0.5501 8.9086 0.5401 8.9078 0.5428 0.5379 0.5452 8.9379 0.5500 8.9204 0.5442 0.5450 8.9019 0.5360 0.5295 8.9395 0.5545 0.5535 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 -0.8998 0.4725 0.4723 0.4499 -0.9086 0.4599 -0.9078 0.4572 0.4621 0.4548 -0.9379 0.4500 -0.9204 0.4558 0.4550 -0.9019 0.4640 0.4705 -0.9395 0.4455 0.4465 1.6835 0.7631 0.7982 0.8151 1.6360 0.7752 1.6288 0.8131 0.8091 0.7843 1.6021 0.8252 1.6147 0.8204 0.7780 1.6761 0.8112 0.7646 1.6040 0.8247 0.8278 1.6835 0.7631 0.7982 0.8151 1.6360 0.7752 1.6288 0.8131 0.8091 0.7843 1.6021 0.8252 1.6147 0.8204 0.7780 1.6761 0.8112 0.7646 1.6040 0.8247 0.8278 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.7596 0.6475 0.1164 0.1250 0.1457 0.7126 0.1015 0.7712 0.6809 0.1474 0.6947 0.7690 0.1300 0.6793 0.1632 0.6561 0.7773 0.1463 0.6313 0.7620 0.1763 0.6964 0.6827 0 1 0 2 0 7 0 8 2 15 3 10 3 15 4 5 4 8 4 11 6 7 6 9 6 19 10 11 10 13 12 13 12 14 12 20 15 16 15 17 16 18 18 19 18 20 -0.007894281 -533.957919117790 -1.71006 -0.32222 -2.03228 -0.50519 -0.20815 -0.71334 0.13901 0.10748 0.24649 2.16789 5.51035 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:-2.035,-1.0232,.523;-2.7902,-1.6186,.5067;-1.285,-1.5082,.1131;1.2309,-1.0442,.781;-.8277,.4391,2.5363;-.973,1.3349,2.2176;-1.4934,1.395,-.8157;-1.8211,.5803,-.394;-1.3525,-.1167,1.9267;-.835,1.7219,-.1915;1.5734,-.3523,1.3692;.7717,-.0041,1.8103;2.3637,1.3472,-.5944;2.0976,.7733,.1598;1.8768,2.1646,-.4557;.2353,-1.9742,-.601;.3716,-1.2883,-1.2997;.3437,-2.8269,-1.0329;.5419,.1093,-2.2904;-.2416,.5773,-1.9444;1.2756,.5377,-1.8016; 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 396.1833532695 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 3.416e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.005 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:-2.035,-1.0232,.523;-2.7902,-1.6186,.5067;-1.285,-1.5082,.1131;1.2309,-1.0442,.781;-.8277,.4391,2.5363;-.973,1.3349,2.2176;-1.4934,1.395,-.8157;-1.8211,.5803,-.394;-1.3525,-.1167,1.9267;-.835,1.7219,-.1915;1.5734,-.3523,1.3692;.7717,-.0041,1.8103;2.3637,1.3472,-.5944;2.0976,.7733,.1598;1.8768,2.1646,-.4557;.2353,-1.9742,-.601;.3716,-1.2883,-1.2997;.3437,-2.8269,-1.0329;.5419,.1093,-2.2904;-.2416,.5773,-1.9444;1.2756,.5377,-1.8016; 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 1529 GEPOL Volume 821.9463 GEPOL Surface-area 664.4987 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00972212 396.18335327 -930.19307538 -1524.32440740 594.13133202 -0.07342795 -1064.66874923 530.65902711 2.00631421 35.000064116421 35.000064116421 70.000128232842 -35.076073912029 -3.125516997360 -38.201590909389 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 -530.3509 -530.2937 -530.1415 -530.1315 -529.9436 -529.8822 -529.8447 -30.5819 -30.2079 -30.1495 -30.0899 -29.8672 -29.6854 -29.4263 -16.4726 -16.0971 -15.8471 -15.8162 -15.7503 -15.5450 -15.5238 -13.3730 -12.7968 -12.4879 -12.3604 -12.1641 -11.9553 -11.5440 -10.3161 -10.1511 -10.0112 -9.9940 -9.8976 -9.8095 -9.7420 2.5221 4.0412 4.4358 5.1604 5.8055 6.3187 7.1925 7.7497 8.4850 8.7328 8.8574 9.0261 9.5000 9.7341 22.4984 22.7386 23.1382 23.2500 24.0367 24.0959 24.3388 25.0361 25.5080 25.9872 26.0415 26.3805 26.7214 27.3380 27.5610 27.9622 28.7657 28.8681 29.2392 29.5538 30.3983 30.8991 31.2010 31.4089 32.1370 32.2247 33.1174 33.5334 34.1122 35.1456 35.5811 36.2471 38.1796 39.1876 39.7145 45.4020 47.5661 48.0622 48.1777 48.3281 48.4167 48.4509 48.4614 48.5610 48.6613 48.7356 48.7783 48.8108 48.9370 49.0688 49.1586 49.3388 49.4082 49.6111 49.9051 51.0842 51.8374 53.0989 53.9753 54.3307 54.5043 54.6672 55.8045 67.0353 67.7738 68.4064 69.1852 69.4933 69.8920 70.3246 73.1475 73.5165 74.2986 74.4813 74.8037 74.8930 75.0426 685.7150 690.9790 691.3646 692.7636 694.4716 695.2795 696.3736 -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 -0.899773 0.472534 0.472451 0.450004 -0.908643 0.459849 -0.908541 0.457154 0.461877 0.455110 -0.937616 0.449371 -0.919744 0.455467 0.455156 -0.902057 0.464125 0.470432 -0.939315 0.445426 0.446733 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 8.8998 0.5275 0.5275 0.5500 8.9086 0.5402 8.9085 0.5428 0.5381 0.5449 8.9376 0.5506 8.9197 0.5445 0.5448 8.9021 0.5359 0.5296 8.9393 0.5546 0.5533 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 -0.8998 0.4725 0.4725 0.4500 -0.9086 0.4598 -0.9085 0.4572 0.4619 0.4551 -0.9376 0.4494 -0.9197 0.4555 0.4552 -0.9021 0.4641 0.4704 -0.9393 0.4454 0.4467 1.6837 0.7631 0.7982 0.8150 1.6357 0.7753 1.6278 0.8134 0.8091 0.7837 1.6022 0.8256 1.6157 0.8211 0.7779 1.6760 0.8111 0.7646 1.6045 0.8249 0.8274 1.6837 0.7631 0.7982 0.8150 1.6357 0.7753 1.6278 0.8134 0.8091 0.7837 1.6022 0.8256 1.6157 0.8211 0.7779 1.6760 0.8111 0.7646 1.6045 0.8249 0.8274 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.7596 0.6470 0.1177 0.1243 0.1461 0.7126 0.1015 0.7712 0.6819 0.1465 0.6935 0.7693 0.1299 0.6808 0.1624 0.6575 0.7771 0.1463 0.6307 0.7620 0.1768 0.6967 0.6823 0 1 0 2 0 7 0 8 2 15 3 10 3 15 4 5 4 8 4 11 6 7 6 9 6 19 10 11 10 13 12 13 12 14 12 20 15 16 15 17 16 18 18 19 18 20 -0.007891128 -533.957964442014 -1.70394 -0.31697 -2.02091 -0.49839 -0.20597 -0.70437 0.11745 0.10215 0.21960 2.15138 5.46838 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:-2.031,-1.02,.5205;-2.7887,-1.6121,.4968;-1.2801,-1.5063,.1133;1.237,-1.0516,.7854;-.8246,.4429,2.5359;-.9624,1.3366,2.2072;-1.5029,1.3964,-.821;-1.8222,.58,-.3952;-1.3484,-.1149,1.9276;-.8486,1.7343,-.1988;1.581,-.3622,1.3757;.7792,-.0111,1.8137;2.3577,1.348,-.591;2.0997,.7695,.1618;1.8592,2.1584,-.4494;.2399,-1.9732,-.5983;.3669,-1.2872,-1.299;.3435,-2.8258,-1.032;.541,.1085,-2.2883;-.2429,.5766,-1.9431;1.2745,.5372,-1.7996; 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 396.0907760046 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 3.413e-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 0.017 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:-2.031,-1.02,.5205;-2.7887,-1.6121,.4968;-1.2801,-1.5063,.1133;1.237,-1.0516,.7854;-.8246,.4429,2.5359;-.9624,1.3366,2.2072;-1.5029,1.3964,-.821;-1.8222,.58,-.3952;-1.3484,-.1149,1.9276;-.8486,1.7343,-.1988;1.581,-.3622,1.3757;.7792,-.0111,1.8137;2.3577,1.348,-.591;2.0997,.7695,.1618;1.8592,2.1584,-.4494;.2399,-1.9732,-.5983;.3669,-1.2872,-1.299;.3435,-2.8258,-1.032;.541,.1085,-2.2883;-.2429,.5766,-1.9431;1.2745,.5372,-1.7996; 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 1529 GEPOL Volume 822.0549 GEPOL Surface-area 664.7613 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00972787 396.09077600 -930.10050387 -1524.12605360 594.02554972 -0.07375649 -1064.66825569 530.65852783 2.00631517 35.000072505670 35.000072505670 70.000145011340 -35.075873612684 -3.125450606602 -38.201324219285 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 -530.3529 -530.2946 -530.1330 -530.1310 -529.9597 -529.8817 -529.8482 -30.5814 -30.2096 -30.1475 -30.0854 -29.8687 -29.6876 -29.4298 -16.4722 -16.0902 -15.8438 -15.8086 -15.7490 -15.5471 -15.5265 -13.3706 -12.8006 -12.4850 -12.3637 -12.1659 -11.9585 -11.5467 -10.3149 -10.1515 -10.0059 -9.9940 -9.9016 -9.8128 -9.7457 2.5148 4.0319 4.4383 5.1634 5.7951 6.3104 7.2157 7.7573 8.4818 8.7439 8.8589 9.0212 9.5010 9.7189 22.5005 22.7552 23.1440 23.2384 24.0318 24.1044 24.3473 25.0304 25.5209 25.9859 26.0306 26.3934 26.7253 27.3259 27.5620 27.9620 28.7632 28.8667 29.2288 29.5527 30.4286 30.8705 31.2039 31.4046 32.1376 32.1826 33.1138 33.5232 34.1098 35.1857 35.5800 36.2715 38.1759 39.2111 39.7368 45.3921 47.5730 48.0597 48.1780 48.3261 48.4119 48.4514 48.4573 48.5633 48.6624 48.7400 48.7819 48.8139 48.9331 49.0694 49.1566 49.3414 49.4116 49.6103 49.9002 51.0722 51.8238 53.0930 53.9666 54.3370 54.4902 54.6701 55.8061 67.0859 67.7362 68.3715 69.1933 69.4758 69.8628 70.3205 73.1628 73.5420 74.2702 74.4533 74.8024 74.8865 74.9919 685.7023 690.9992 691.3601 692.7918 694.4647 695.2575 696.3553 -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 -0.899739 0.472546 0.472486 0.450071 -0.908612 0.459737 -0.909037 0.457101 0.461747 0.455269 -0.937401 0.448891 -0.919298 0.455230 0.455373 -0.902057 0.464239 0.470404 -0.939181 0.445289 0.446943 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 8.8997 0.5275 0.5275 0.5499 8.9086 0.5403 8.9090 0.5429 0.5383 0.5447 8.9374 0.5511 8.9193 0.5448 0.5446 8.9021 0.5358 0.5296 8.9392 0.5547 0.5531 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 -0.8997 0.4725 0.4725 0.4501 -0.9086 0.4597 -0.9090 0.4571 0.4617 0.4553 -0.9374 0.4489 -0.9193 0.4552 0.4554 -0.9021 0.4642 0.4704 -0.9392 0.4453 0.4469 1.6839 0.7631 0.7982 0.8149 1.6353 0.7754 1.6271 0.8136 0.8091 0.7833 1.6022 0.8259 1.6164 0.8213 0.7778 1.6763 0.8109 0.7647 1.6047 0.8250 0.8272 1.6839 0.7631 0.7982 0.8149 1.6353 0.7754 1.6271 0.8136 0.8091 0.7833 1.6022 0.8259 1.6164 0.8213 0.7778 1.6763 0.8109 0.7647 1.6047 0.8250 0.8272 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.7596 0.6466 0.1188 0.1237 0.1465 0.7125 0.1016 0.7712 0.6827 0.1457 0.6926 0.7695 0.1298 0.6819 0.1618 0.6585 0.7769 0.1464 0.6302 0.7620 0.1772 0.6967 0.6821 0 1 0 2 0 7 0 8 2 15 3 10 3 15 4 5 4 8 4 11 6 7 6 9 6 19 10 11 10 13 12 13 12 14 12 20 15 16 15 17 16 18 18 19 18 20 -0.007887363 -533.958002567185 -1.71099 -0.31196 -2.02295 -0.49710 -0.20528 -0.70238 0.10159 0.09852 0.20012 2.15075 5.46677 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:-2.021,-1.0107,.5149;-2.7851,-1.5945,.4721;-1.2691,-1.4996,.1116;1.2525,-1.0724,.7947;-.8133,.4541,2.5317;-.9348,1.3436,2.1825;-1.5269,1.3984,-.8359;-1.8304,.5806,-.3989;-1.3372,-.1066,1.928;-.8818,1.76,-.2183;1.6009,-.3887,1.3893;.8008,-.0327,1.825;2.3401,1.3523,-.5812;2.1067,.7619,.1713;1.8137,2.1453,-.4304;.2477,-1.9734,-.5927;.3697,-1.2857,-1.2935;.3408,-2.8251,-1.0306;.5357,.106,-2.2826;-.2491,.576,-1.9418;1.2682,.5352,-1.7928; 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 395.9071992959 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 3.400e-02 Time for diagonalization 0.011 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 0.023 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:-2.021,-1.0107,.5149;-2.7851,-1.5945,.4721;-1.2691,-1.4996,.1116;1.2525,-1.0724,.7947;-.8133,.4541,2.5317;-.9348,1.3436,2.1825;-1.5269,1.3984,-.8359;-1.8304,.5806,-.3989;-1.3372,-.1066,1.928;-.8818,1.76,-.2183;1.6009,-.3887,1.3893;.8008,-.0327,1.825;2.3401,1.3523,-.5812;2.1067,.7619,.1713;1.8137,2.1453,-.4304;.2477,-1.9734,-.5927;.3697,-1.2857,-1.2935;.3408,-2.8251,-1.0306;.5357,.106,-2.2826;-.2491,.576,-1.9418;1.2682,.5352,-1.7928; 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 822.4304 GEPOL Surface-area 665.6301 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00972545 395.90719930 -929.91692474 -1523.74219661 593.82527186 -0.07419106 -1064.66082334 530.65109789 2.00632926 35.000078787407 35.000078787407 70.000157574814 -35.074743344225 -3.125273638783 -38.200016983008 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 -530.3545 -530.2967 -530.1302 -530.1176 -529.9887 -529.8839 -529.8530 -30.5793 -30.2084 -30.1402 -30.0749 -29.8632 -29.6912 -29.4322 -16.4678 -16.0791 -15.8329 -15.7891 -15.7454 -15.5491 -15.5326 -13.3673 -12.8040 -12.4797 -12.3672 -12.1670 -11.9633 -11.5475 -10.3098 -10.1514 -9.9971 -9.9937 -9.9102 -9.8157 -9.7480 2.4984 4.0097 4.4438 5.1696 5.7653 6.2904 7.2632 7.7748 8.4741 8.7380 8.8760 9.0197 9.5091 9.6820 22.5076 22.7791 23.1439 23.2210 24.0189 24.1403 24.3752 25.0082 25.5449 25.9690 25.9942 26.4135 26.7343 27.3042 27.5589 27.9566 28.7438 28.8713 29.2082 29.5579 30.4847 30.8080 31.2060 31.4009 32.0500 32.1448 33.1178 33.5035 34.1207 35.2551 35.5774 36.3277 38.1615 39.2679 39.7778 45.3687 47.5922 48.0594 48.1788 48.3260 48.4034 48.4531 48.4588 48.5668 48.6646 48.7507 48.7866 48.8218 48.9358 49.0663 49.1434 49.3441 49.4150 49.6104 49.8873 51.0595 51.7996 53.0920 53.9558 54.3402 54.4512 54.6682 55.7954 67.1693 67.6390 68.2774 69.1923 69.4476 69.7991 70.3196 73.1927 73.5683 74.2261 74.3978 74.7661 74.8438 74.9286 685.6740 691.0380 691.3508 692.8390 694.4560 695.1893 696.3070 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 -0.899744 0.472491 0.472567 0.450205 -0.908544 0.459487 -0.910266 0.457114 0.461537 0.455573 -0.936830 0.448036 -0.918259 0.454634 0.455731 -0.902100 0.464557 0.470394 -0.938957 0.444989 0.447383 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 8.8997 0.5275 0.5274 0.5498 8.9085 0.5405 8.9103 0.5429 0.5385 0.5444 8.9368 0.5520 8.9183 0.5454 0.5443 8.9021 0.5354 0.5296 8.9390 0.5550 0.5526 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 -0.8997 0.4725 0.4726 0.4502 -0.9085 0.4595 -0.9103 0.4571 0.4615 0.4556 -0.9368 0.4480 -0.9183 0.4546 0.4557 -0.9021 0.4646 0.4704 -0.9390 0.4450 0.4474 1.6842 0.7632 0.7982 0.8149 1.6346 0.7758 1.6255 0.8140 0.8091 0.7825 1.6026 0.8264 1.6180 0.8218 0.7776 1.6767 0.8106 0.7647 1.6050 0.8255 0.8267 1.6842 0.7632 0.7982 0.8149 1.6346 0.7758 1.6255 0.8140 0.8091 0.7825 1.6026 0.8264 1.6180 0.8218 0.7776 1.6767 0.8106 0.7647 1.6050 0.8255 0.8267 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.7596 0.6454 0.1213 0.1223 0.1476 0.7124 0.1019 0.7714 0.6843 0.1438 0.6905 0.7698 0.1300 0.6843 0.1604 0.6606 0.7763 0.1465 0.6291 0.7620 0.1779 0.6969 0.6816 0 1 0 2 0 7 0 8 2 15 3 10 3 15 4 5 4 8 4 11 6 7 6 9 6 19 10 11 10 13 12 13 12 14 12 20 15 16 15 17 16 18 18 19 18 20 -0.007877358 -533.958063409490 -1.71600 -0.30153 -2.01753 -0.49099 -0.20439 -0.69538 0.07622 0.09090 0.16712 2.14054 5.44082 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:-2.0224,-1.0104,.5145;-2.7844,-1.5964,.4767;-1.2706,-1.4986,.1103;1.2537,-1.0716,.7921;-.8103,.4537,2.5288;-.9379,1.3451,2.1894;-1.5255,1.3982,-.8354;-1.8346,.581,-.4026;-1.3363,-.1041,1.9244;-.8773,1.7507,-.2172;1.6006,-.3878,1.3875;.8,-.0323,1.823;2.3408,1.3512,-.5785;2.0993,.7657,.1749;1.8245,2.1498,-.4313;.2459,-1.9743,-.5936;.3695,-1.2872,-1.2945;.3417,-2.8265,-1.0299;.5354,.1065,-2.2825;-.2508,.5747,-1.9422;1.2664,.5366,-1.7914; 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 396.0043673021 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 3.401e-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 0.016 sec Total time needed 0.022 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:-2.0224,-1.0104,.5145;-2.7844,-1.5964,.4767;-1.2706,-1.4986,.1103;1.2537,-1.0716,.7921;-.8103,.4537,2.5288;-.9379,1.3451,2.1894;-1.5255,1.3982,-.8354;-1.8346,.581,-.4026;-1.3363,-.1041,1.9244;-.8773,1.7507,-.2172;1.6006,-.3878,1.3875;.8,-.0323,1.823;2.3408,1.3512,-.5785;2.0993,.7657,.1749;1.8245,2.1498,-.4313;.2459,-1.9743,-.5936;.3695,-1.2872,-1.2945;.3417,-2.8265,-1.0299;.5354,.1065,-2.2825;-.2508,.5747,-1.9422;1.2664,.5366,-1.7914; 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 1526 GEPOL Volume 822.2220 GEPOL Surface-area 665.4428 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00974146 396.00436730 -930.01410876 -1523.93941975 593.92531098 -0.07399535 -1064.67082210 530.66108064 2.00631036 35.000079890019 35.000079890019 70.000159780037 -35.076083011927 -3.125415724692 -38.201498736619 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 -530.3519 -530.2958 -530.1287 -530.1143 -529.9785 -529.8802 -529.8543 -30.5824 -30.2113 -30.1470 -30.0823 -29.8692 -29.6918 -29.4340 -16.4710 -16.0850 -15.8386 -15.7985 -15.7520 -15.5549 -15.5323 -13.3702 -12.8004 -12.4810 -12.3659 -12.1678 -11.9649 -11.5459 -10.3094 -10.1523 -9.9984 -9.9962 -9.9087 -9.8159 -9.7492 2.5077 4.0201 4.4475 5.1718 5.7750 6.2971 7.2567 7.7770 8.4793 8.7499 8.8679 9.0205 9.5099 9.6954 22.5084 22.7619 23.1449 23.2293 24.0221 24.1385 24.3751 25.0134 25.5483 25.9763 26.0058 26.4150 26.7247 27.3088 27.5664 27.9576 28.7441 28.8675 29.2150 29.5603 30.4719 30.8272 31.2047 31.4078 32.0752 32.1546 33.1260 33.5153 34.1368 35.2261 35.5790 36.3095 38.1542 39.2704 39.7805 45.3762 47.5870 48.0617 48.1794 48.3267 48.4070 48.4516 48.4564 48.5674 48.6640 48.7416 48.7814 48.8175 48.9350 49.0648 49.1443 49.3368 49.4122 49.6104 49.8847 51.0589 51.8239 53.0961 53.9554 54.3374 54.4517 54.6677 55.7847 67.1619 67.6847 68.3295 69.2019 69.4779 69.8417 70.3315 73.2029 73.5798 74.2410 74.4188 74.7697 74.8628 74.9612 685.6846 691.0349 691.3686 692.8231 694.4672 695.2140 696.3184 -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 -0.899760 0.472401 0.472526 0.450133 -0.908484 0.459550 -0.910084 0.457133 0.461669 0.455393 -0.936879 0.448399 -0.918634 0.454778 0.455550 -0.902021 0.464561 0.470397 -0.938981 0.445028 0.447326 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 8.8998 0.5276 0.5275 0.5499 8.9085 0.5405 8.9101 0.5429 0.5383 0.5446 8.9369 0.5516 8.9186 0.5452 0.5444 8.9020 0.5354 0.5296 8.9390 0.5550 0.5527 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 -0.8998 0.4724 0.4725 0.4501 -0.9085 0.4595 -0.9101 0.4571 0.4617 0.4554 -0.9369 0.4484 -0.9186 0.4548 0.4556 -0.9020 0.4646 0.4704 -0.9390 0.4450 0.4473 1.6841 0.7632 0.7983 0.8150 1.6348 0.7756 1.6258 0.8140 0.8090 0.7829 1.6027 0.8261 1.6172 0.8217 0.7776 1.6768 0.8106 0.7647 1.6050 0.8254 0.8267 1.6841 0.7632 0.7983 0.8150 1.6348 0.7756 1.6258 0.8140 0.8090 0.7829 1.6027 0.8261 1.6172 0.8217 0.7776 1.6768 0.8106 0.7647 1.6050 0.8254 0.8267 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.7597 0.6455 0.1211 0.1224 0.1476 0.7125 0.1018 0.7714 0.6840 0.1441 0.6908 0.7697 0.1301 0.6837 0.1611 0.6598 0.7766 0.1463 0.6292 0.7620 0.1777 0.6968 0.6818 0 1 0 2 0 7 0 8 2 15 3 10 3 15 4 5 4 8 4 11 6 7 6 9 6 19 10 11 10 13 12 13 12 14 12 20 15 16 15 17 16 18 18 19 18 20 -0.007879018 -533.958069933730 -1.71959 -0.30308 -2.02267 -0.48884 -0.20539 -0.69423 0.08329 0.09388 0.17716 2.14582 5.45424 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:-2.0224,-1.0104,.5145;-2.7844,-1.5964,.4767;-1.2706,-1.4986,.1103;1.2537,-1.0716,.7921;-.8103,.4537,2.5288;-.9379,1.3451,2.1894;-1.5255,1.3982,-.8354;-1.8346,.581,-.4026;-1.3363,-.1041,1.9244;-.8773,1.7507,-.2172;1.6006,-.3878,1.3875;.8,-.0323,1.823;2.3408,1.3512,-.5785;2.0993,.7657,.1749;1.8245,2.1498,-.4313;.2459,-1.9743,-.5936;.3695,-1.2872,-1.2945;.3417,-2.8265,-1.0299;.5354,.1065,-2.2825;-.2508,.5747,-1.9422;1.2664,.5366,-1.7914; 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 396.0043673021 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 3.401e-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:-2.0224,-1.0104,.5145;-2.7844,-1.5964,.4767;-1.2706,-1.4986,.1103;1.2537,-1.0716,.7921;-.8103,.4537,2.5288;-.9379,1.3451,2.1894;-1.5255,1.3982,-.8354;-1.8346,.581,-.4026;-1.3363,-.1041,1.9244;-.8773,1.7507,-.2172;1.6006,-.3878,1.3875;.8,-.0323,1.823;2.3408,1.3512,-.5785;2.0993,.7657,.1749;1.8245,2.1498,-.4313;.2459,-1.9743,-.5936;.3695,-1.2872,-1.2945;.3417,-2.8265,-1.0299;.5354,.1065,-2.2825;-.2508,.5747,-1.9422;1.2664,.5366,-1.7914; 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 1526 GEPOL Volume 822.2220 GEPOL Surface-area 665.4428 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00971077 396.00436730 -930.01407807 -1523.93783744 593.92375937 -0.07399679 -1064.66879831 530.65908754 2.00631408 35.000079889982 35.000079889982 70.000159779964 -35.076026834688 -3.125413828994 -38.201440663682 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 -530.3508 -530.2953 -530.1232 -530.1093 -529.9742 -529.8810 -529.8541 -30.5817 -30.2103 -30.1456 -30.0807 -29.8674 -29.6914 -29.4332 -16.4706 -16.0844 -15.8372 -15.7972 -15.7506 -15.5546 -15.5321 -13.3696 -12.7999 -12.4804 -12.3649 -12.1666 -11.9640 -11.5452 -10.3089 -10.1518 -9.9969 -9.9944 -9.9075 -9.8155 -9.7482 2.5084 4.0206 4.4483 5.1725 5.7756 6.2977 7.2576 7.7778 8.4794 8.7507 8.8686 9.0208 9.5101 9.6958 22.5089 22.7623 23.1454 23.2300 24.0225 24.1389 24.3756 25.0139 25.5488 25.9774 26.0070 26.4159 26.7255 27.3094 27.5670 27.9581 28.7445 28.8679 29.2161 29.5610 30.4725 30.8282 31.2054 31.4088 32.0755 32.1550 33.1273 33.5164 34.1375 35.2269 35.5793 36.3109 38.1546 39.2711 39.7811 45.3770 47.5883 48.0625 48.1796 48.3272 48.4081 48.4520 48.4571 48.5677 48.6646 48.7428 48.7824 48.8187 48.9356 49.0654 49.1446 49.3378 49.4131 49.6116 49.8851 51.0596 51.8247 53.0963 53.9559 54.3379 54.4522 54.6683 55.7858 67.1631 67.6859 68.3307 69.2020 69.4784 69.8426 70.3317 73.2036 73.5809 74.2417 74.4191 74.7703 74.8633 74.9619 685.6865 691.0375 691.3718 692.8253 694.4692 695.2149 696.3194 -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 -0.899753 0.472401 0.472513 0.450140 -0.908415 0.459542 -0.910009 0.457112 0.461631 0.455362 -0.936906 0.448402 -0.918593 0.454746 0.455544 -0.902010 0.464558 0.470399 -0.938990 0.445024 0.447302 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 8.8998 0.5276 0.5275 0.5499 8.9084 0.5405 8.9100 0.5429 0.5384 0.5446 8.9369 0.5516 8.9186 0.5453 0.5445 8.9020 0.5354 0.5296 8.9390 0.5550 0.5527 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 -0.8998 0.4724 0.4725 0.4501 -0.9084 0.4595 -0.9100 0.4571 0.4616 0.4554 -0.9369 0.4484 -0.9186 0.4547 0.4555 -0.9020 0.4646 0.4704 -0.9390 0.4450 0.4473 1.6842 0.7632 0.7983 0.8150 1.6349 0.7756 1.6259 0.8140 0.8090 0.7829 1.6026 0.8261 1.6173 0.8217 0.7776 1.6768 0.8106 0.7647 1.6049 0.8254 0.8267 1.6842 0.7632 0.7983 0.8150 1.6349 0.7756 1.6259 0.8140 0.8090 0.7829 1.6026 0.8261 1.6173 0.8217 0.7776 1.6768 0.8106 0.7647 1.6049 0.8254 0.8267 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7597 0.6455 0.1211 0.1224 0.1476 0.7125 0.1018 0.7715 0.6840 0.1442 0.6909 0.7698 0.1301 0.6836 0.1611 0.6598 0.7766 0.1463 0.6292 0.7620 0.1777 0.6968 0.6818 0 1 0 2 0 7 0 8 2 15 3 10 3 15 4 5 4 8 4 11 6 7 6 9 6 19 10 11 10 13 12 13 12 14 12 20 15 16 15 17 16 18 18 19 18 20 -0.007879018 -533.958039236879 -1.71959 -0.30328 -2.02287 -0.48884 -0.20520 -0.69404 0.08329 0.09400 0.17728 2.14595 5.45457