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:-.8938,1.1634,-1.3662;-.3343,1.5204,-.6019;-1.1847,1.9211,-1.8763;3.4573,1.0321,-.5298;-.1799,-2.3696,.1495;.1113,-2.0039,.9901;-2.4096,-.5026,.0159;-3.3301,-.564,-.2473;-1.0569,-1.9816,.0209;-1.9634,.1378,-.5924;2.773,.5774,-.0374;2.3264,-.0222,-.6824;1.2775,-.8856,-1.7164;.5827,-.2452,-1.914;.8409,-1.5384,-1.1359;-.8592,-.011,2.2518;-1.2582,.1661,3.1046;-1.5886,-.1509,1.6232;.5216,1.887,.6509;1.4167,1.5136,.4782;.1489,1.3409,1.3637; 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 394.9283973381 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) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.912e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.017 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 111.99579999999999 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:-.8938,1.1634,-1.3662;-.3343,1.5204,-.6019;-1.1847,1.9211,-1.8763;3.4573,1.0321,-.5298;-.1799,-2.3696,.1495;.1113,-2.0039,.9901;-2.4096,-.5026,.0159;-3.3301,-.564,-.2473;-1.0569,-1.9816,.0209;-1.9634,.1378,-.5924;2.773,.5774,-.0374;2.3264,-.0222,-.6824;1.2775,-.8856,-1.7164;.5827,-.2452,-1.914;.8409,-1.5384,-1.1359;-.8592,-.011,2.2518;-1.2582,.1661,3.1046;-1.5886,-.1509,1.6232;.5216,1.887,.6509;1.4167,1.5136,.4782;.1489,1.3409,1.3637; -533.96633016 394.92839734 -928.89472750 -1523.11625057 594.22152306 -1064.72969582 530.76336566 2.00603464 34.999955662961 34.999955662961 69.999911325922 -35.077809559799 -3.124927051435 -38.202736611234 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.7137 -530.4381 -530.4133 -529.9643 -529.6356 -529.6341 -529.5362 -30.8504 -30.3903 -30.2884 -30.0353 -29.8000 -29.4846 -29.2055 -17.0296 -16.4480 -16.2413 -15.7712 -15.7404 -15.4761 -15.3586 -13.5004 -12.7015 -12.5627 -12.2738 -11.7580 -11.6819 -11.0343 -10.5989 -10.2815 -10.2385 -9.7188 -9.6530 -9.4626 -9.3089 2.4286 3.7107 3.8945 4.3490 4.8617 6.1469 6.4360 7.1262 7.8106 8.4004 8.8120 9.1333 9.8440 10.1862 21.8784 22.7050 23.4184 23.7674 24.0348 24.3368 24.4273 24.7333 25.0437 25.5712 25.9436 26.2619 26.6084 27.1196 27.4674 27.9621 28.3678 28.8986 29.1069 29.7802 30.0272 30.9441 31.0451 31.5667 31.9929 32.0512 32.6077 33.5741 34.1506 35.0785 35.4741 35.8506 37.4442 38.0380 39.3223 45.8106 47.2056 48.0362 48.1758 48.3618 48.4013 48.4297 48.6056 48.6721 48.7766 48.8428 49.0028 49.0394 49.1363 49.2241 49.2798 49.5495 49.6773 49.9380 50.5809 51.4903 52.5630 53.0980 53.4880 54.0443 54.2821 54.4803 54.9958 65.9994 67.8336 68.2530 69.5642 69.7351 70.2479 70.3702 73.0743 73.4683 74.1941 74.6119 74.9839 75.7709 77.2087 686.1489 689.4393 691.2933 692.4358 694.0997 695.1332 696.9805 -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 -0.894174 0.464533 0.426510 0.415166 -0.853962 0.430381 -0.885572 0.430115 0.438519 0.465139 -0.874762 0.451538 -0.886077 0.428150 0.448946 -0.866931 0.424095 0.447684 -0.909741 0.455861 0.444582 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 8.8942 0.5355 0.5735 0.5848 8.8540 0.5696 8.8856 0.5699 0.5615 0.5349 8.8748 0.5485 8.8861 0.5718 0.5511 8.8669 0.5759 0.5523 8.9097 0.5441 0.5554 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 -0.8942 0.4645 0.4265 0.4152 -0.8540 0.4304 -0.8856 0.4301 0.4385 0.4651 -0.8748 0.4515 -0.8861 0.4282 0.4489 -0.8669 0.4241 0.4477 -0.9097 0.4559 0.4446 1.6556 0.8104 0.8003 0.8081 1.6771 0.8065 1.6614 0.7982 0.8197 0.8065 1.6502 0.8226 1.6572 0.8253 0.8200 1.6543 0.8022 0.8159 1.6468 0.8197 0.8192 1.6556 0.8104 0.8003 0.8081 1.6771 0.8065 1.6614 0.7982 0.8197 0.8065 1.6502 0.8226 1.6572 0.8253 0.8200 1.6543 0.8022 0.8159 1.6468 0.8197 0.8192 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5789 0.7967 0.1687 0.2273 0.8076 0.7829 0.7322 0.1303 0.7944 0.6335 0.1157 0.6503 0.1615 0.1710 0.7504 0.6920 0.8009 0.6949 0.1097 0.6583 0.7104 0 1 0 2 0 9 1 18 3 10 4 5 4 8 4 14 6 7 6 9 6 17 10 11 10 19 11 12 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.007508698 -533.915353693524 -1.90698 0.12153 -1.78544 1.17190 -0.21497 0.95693 0.08707 0.05525 0.14232 2.03071 5.16165 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:-.8934,1.1622,-1.3672;-.3307,1.5185,-.6051;-1.1832,1.9202,-1.8774;3.4561,1.0336,-.5322;-.1793,-2.3673,.1492;.1093,-2.0015,.9903;-2.4099,-.5041,.0143;-3.33,-.5622,-.2457;-1.0582,-1.9843,.0218;-1.9658,.1418,-.5896;2.7731,.5787,-.038;2.3275,-.0236,-.681;1.2789,-.8854,-1.7177;.5835,-.2458,-1.9155;.8429,-1.5382,-1.1366;-.86,-.0112,2.2532;-1.2585,.1617,3.1067;-1.5897,-.1505,1.625;.5211,1.8869,.6506;1.4161,1.5127,.4796;.1478,1.3426,1.3642; 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 394.9028146498 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) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.912e-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 0.020 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 111.99579999999999 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:-.8934,1.1622,-1.3672;-.3307,1.5185,-.6051;-1.1832,1.9202,-1.8774;3.4561,1.0336,-.5322;-.1793,-2.3673,.1492;.1093,-2.0015,.9903;-2.4099,-.5041,.0143;-3.33,-.5622,-.2457;-1.0582,-1.9843,.0218;-1.9658,.1418,-.5896;2.7731,.5787,-.038;2.3275,-.0236,-.681;1.2789,-.8854,-1.7177;.5835,-.2458,-1.9155;.8429,-1.5382,-1.1366;-.86,-.0112,2.2532;-1.2585,.1617,3.1067;-1.5897,-.1505,1.625;.5211,1.8869,.6506;1.4161,1.5127,.4796;.1478,1.3426,1.3642; -533.96629478 394.90281465 -928.86910943 -1523.06542345 594.19631402 -1064.73452188 530.76822710 2.00602536 34.999956553300 34.999956553300 69.999913106600 -35.078482331437 -3.124936569390 -38.203418900827 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.7026 -530.4404 -530.4117 -529.9586 -529.6359 -529.6342 -529.5331 -30.8518 -30.3949 -30.2900 -30.0356 -29.8002 -29.4841 -29.2051 -17.0294 -16.4498 -16.2417 -15.7704 -15.7400 -15.4765 -15.3549 -13.4972 -12.7029 -12.5630 -12.2749 -11.7600 -11.6772 -11.0330 -10.5939 -10.2822 -10.2423 -9.7170 -9.6533 -9.4631 -9.3050 2.4348 3.7120 3.9028 4.3513 4.8677 6.1519 6.4325 7.1305 7.8026 8.3988 8.8116 9.1321 9.8445 10.1862 21.8778 22.7085 23.4168 23.7693 24.0491 24.3370 24.4322 24.7437 25.0502 25.5749 25.9529 26.2645 26.6144 27.1214 27.4696 27.9657 28.3697 28.9035 29.1079 29.7782 30.0290 30.9450 31.0534 31.5729 31.9853 32.0520 32.6010 33.5702 34.1542 35.0774 35.4724 35.8539 37.4350 38.0353 39.3159 45.8117 47.2077 48.0385 48.1733 48.3584 48.4019 48.4292 48.6089 48.6709 48.7771 48.8380 49.0006 49.0400 49.1372 49.2221 49.2794 49.5496 49.6829 49.9389 50.5814 51.4925 52.5685 53.1062 53.4880 54.0411 54.2799 54.4791 54.9906 66.0036 67.8172 68.2457 69.6162 69.7215 70.2503 70.3700 73.0769 73.4901 74.1954 74.6090 74.9819 75.7702 77.1993 686.1549 689.4305 691.2922 692.4183 694.1012 695.1225 696.9753 -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 -0.894004 0.464487 0.426443 0.415212 -0.854141 0.430295 -0.885540 0.429997 0.438757 0.464993 -0.874782 0.451532 -0.886144 0.428202 0.449091 -0.866775 0.424118 0.447441 -0.909655 0.455942 0.444529 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 8.8940 0.5355 0.5736 0.5848 8.8541 0.5697 8.8855 0.5700 0.5612 0.5350 8.8748 0.5485 8.8861 0.5718 0.5509 8.8668 0.5759 0.5526 8.9097 0.5441 0.5555 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 -0.8940 0.4645 0.4264 0.4152 -0.8541 0.4303 -0.8855 0.4300 0.4388 0.4650 -0.8748 0.4515 -0.8861 0.4282 0.4491 -0.8668 0.4241 0.4474 -0.9097 0.4559 0.4445 1.6558 0.8105 0.8004 0.8081 1.6769 0.8066 1.6612 0.7983 0.8194 0.8067 1.6502 0.8227 1.6573 0.8252 0.8198 1.6543 0.8021 0.8161 1.6469 0.8196 0.8192 1.6558 0.8105 0.8004 0.8081 1.6769 0.8066 1.6612 0.7983 0.8194 0.8067 1.6502 0.8227 1.6573 0.8252 0.8198 1.6543 0.8021 0.8161 1.6469 0.8196 0.8192 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.5791 0.7968 0.1687 0.2270 0.8075 0.7828 0.7323 0.1300 0.7945 0.6338 0.1156 0.6504 0.1614 0.1709 0.7504 0.6921 0.8009 0.6953 0.1093 0.6583 0.7107 0 1 0 2 0 9 1 18 3 10 4 5 4 8 4 14 6 7 6 9 6 17 10 11 10 19 11 12 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.007506717 -533.915352398228 -1.90925 0.12243 -1.78681 1.16976 -0.21423 0.95553 0.09623 0.05385 0.15007 2.03181 5.16446 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:-.891,1.1607,-1.369;-.3335,1.518,-.6039;-1.1808,1.9184,-1.8795;3.4542,1.0373,-.5344;-.1792,-2.3648,.1507;.1053,-1.9945,.9908;-2.4125,-.5019,.0148;-3.3316,-.5553,-.2439;-1.0587,-1.9855,.0199;-1.964,.1354,-.5946;2.7741,.5793,-.0391;2.3291,-.0229,-.6823;1.2812,-.887,-1.7191;.5858,-.2479,-1.9185;.8445,-1.5387,-1.1372;-.8613,-.0112,2.2568;-1.2589,.1525,3.1122;-1.5914,-.1496,1.6293;.5216,1.8868,.6506;1.4161,1.5111,.4795;.1486,1.3446,1.3656; 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 394.7832331800 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) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.915e-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 0.007 sec Total time needed 0.019 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 111.99579999999999 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:-.891,1.1607,-1.369;-.3335,1.518,-.6039;-1.1808,1.9184,-1.8795;3.4542,1.0373,-.5344;-.1792,-2.3648,.1507;.1053,-1.9945,.9908;-2.4125,-.5019,.0148;-3.3316,-.5553,-.2439;-1.0587,-1.9855,.0199;-1.964,.1354,-.5946;2.7741,.5793,-.0391;2.3291,-.0229,-.6823;1.2812,-.887,-1.7191;.5858,-.2479,-1.9185;.8445,-1.5387,-1.1372;-.8613,-.0112,2.2568;-1.2589,.1525,3.1122;-1.5914,-.1496,1.6293;.5216,1.8868,.6506;1.4161,1.5111,.4795;.1486,1.3446,1.3656; -533.96621173 394.78323318 -928.74944491 -1522.82169199 594.07224707 -1064.73997899 530.77376725 2.00601470 34.999961622765 34.999961622765 69.999923245529 -35.079182891954 -3.124876493610 -38.204059385564 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.6959 -530.4407 -530.4098 -529.9609 -529.6372 -529.6355 -529.5344 -30.8549 -30.3988 -30.2933 -30.0428 -29.8041 -29.4863 -29.2077 -17.0315 -16.4529 -16.2432 -15.7696 -15.7420 -15.4772 -15.3548 -13.4969 -12.7015 -12.5664 -12.2760 -11.7632 -11.6805 -11.0352 -10.5967 -10.2829 -10.2405 -9.7211 -9.6542 -9.4646 -9.3060 2.4370 3.7120 3.9097 4.3530 4.8713 6.1533 6.4259 7.1263 7.7891 8.3956 8.8062 9.1261 9.8391 10.1853 21.8814 22.7078 23.4217 23.7721 24.0643 24.3375 24.4387 24.7465 25.0562 25.5808 25.9670 26.2705 26.6194 27.1198 27.4716 27.9634 28.3674 28.8955 29.1080 29.7791 30.0194 30.9311 31.0676 31.5540 31.9820 32.0483 32.6141 33.5597 34.1603 35.0630 35.4807 35.8509 37.4169 38.0275 39.3080 45.8128 47.1974 48.0403 48.1750 48.3559 48.3999 48.4256 48.6068 48.6704 48.7751 48.8335 49.0006 49.0373 49.1334 49.2166 49.2794 49.5506 49.6775 49.9359 50.5814 51.4897 52.5745 53.1077 53.4896 54.0496 54.2819 54.4655 54.9771 65.9901 67.7982 68.2335 69.6554 69.7133 70.2483 70.3750 73.0804 73.4932 74.1944 74.6022 74.9794 75.7579 77.2009 686.1642 689.4088 691.2819 692.3975 694.0806 695.1122 696.9680 -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 -0.894022 0.464494 0.426408 0.415204 -0.854029 0.430358 -0.885670 0.429977 0.438507 0.464841 -0.874568 0.451549 -0.885998 0.428164 0.449017 -0.866762 0.424192 0.447387 -0.909490 0.455892 0.444548 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 8.8940 0.5355 0.5736 0.5848 8.8540 0.5696 8.8857 0.5700 0.5615 0.5352 8.8746 0.5485 8.8860 0.5718 0.5510 8.8668 0.5758 0.5526 8.9095 0.5441 0.5555 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 -0.8940 0.4645 0.4264 0.4152 -0.8540 0.4304 -0.8857 0.4300 0.4385 0.4648 -0.8746 0.4515 -0.8860 0.4282 0.4490 -0.8668 0.4242 0.4474 -0.9095 0.4559 0.4445 1.6556 0.8105 0.8004 0.8081 1.6769 0.8067 1.6608 0.7982 0.8195 0.8069 1.6505 0.8227 1.6574 0.8252 0.8198 1.6543 0.8021 0.8161 1.6469 0.8196 0.8190 1.6556 0.8105 0.8004 0.8081 1.6769 0.8067 1.6608 0.7982 0.8195 0.8069 1.6505 0.8227 1.6574 0.8252 0.8198 1.6543 0.8021 0.8161 1.6469 0.8196 0.8190 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.5797 0.7968 0.1681 0.2266 0.8076 0.7825 0.7330 0.1297 0.7945 0.6345 0.1150 0.6506 0.1614 0.1707 0.7505 0.6924 0.8008 0.6959 0.1084 0.6583 0.7114 0 1 0 2 0 9 1 18 3 10 4 5 4 8 4 14 6 7 6 9 6 17 10 11 10 19 11 12 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.007502537 -533.915357661265 -1.91539 0.12510 -1.79030 1.16467 -0.21258 0.95209 0.09303 0.05529 0.14832 2.03314 5.16782 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:-.8901,1.1592,-1.3702;-.3325,1.5162,-.6053;-1.179,1.9171,-1.881;3.453,1.0399,-.5347;-.1789,-2.3638,.1524;.1036,-1.9892,.9914;-2.414,-.5021,.0144;-3.3344,-.5515,-.2428;-1.0587,-1.9861,.0183;-1.9649,.1361,-.5933;2.7745,.5794,-.0395;2.3299,-.0217,-.6839;1.2825,-.8886,-1.7198;.5879,-.2488,-1.9196;.8452,-1.5389,-1.1372;-.862,-.0127,2.2582;-1.259,.1462,3.115;-1.5924,-.1485,1.6306;.5215,1.8865,.6505;1.416,1.511,.479;.1493,1.3452,1.3664; 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 394.7045890876 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) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.917e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.004 sec Total time needed 0.010 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 111.99579999999999 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:-.8901,1.1592,-1.3702;-.3325,1.5162,-.6053;-1.179,1.9171,-1.881;3.453,1.0399,-.5347;-.1789,-2.3638,.1524;.1036,-1.9892,.9914;-2.414,-.5021,.0144;-3.3344,-.5515,-.2428;-1.0587,-1.9861,.0183;-1.9649,.1361,-.5933;2.7745,.5794,-.0395;2.3299,-.0217,-.6839;1.2825,-.8886,-1.7198;.5879,-.2488,-1.9196;.8452,-1.5389,-1.1372;-.862,-.0127,2.2582;-1.259,.1462,3.115;-1.5924,-.1485,1.6306;.5215,1.8865,.6505;1.416,1.511,.479;.1493,1.3452,1.3664; -533.96618576 394.70458909 -928.67077485 -1522.66300607 593.99223122 -1064.73837559 530.77218983 2.00601764 34.999962475433 34.999962475433 69.999924950865 -35.078871531814 -3.124788706895 -38.203660238708 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.6969 -530.4434 -530.4123 -529.9594 -529.6417 -529.6399 -529.5358 -30.8521 -30.4000 -30.2940 -30.0398 -29.8066 -29.4890 -29.2111 -17.0280 -16.4543 -16.2438 -15.7704 -15.7377 -15.4799 -15.3555 -13.4949 -12.7025 -12.5671 -12.2750 -11.7651 -11.6807 -11.0392 -10.5952 -10.2850 -10.2434 -9.7196 -9.6570 -9.4678 -9.3086 2.4338 3.7088 3.9053 4.3501 4.8741 6.1533 6.4166 7.1231 7.7793 8.3939 8.8021 9.1180 9.8356 10.1787 21.8848 22.7096 23.4229 23.7735 24.0665 24.3366 24.4388 24.7489 25.0602 25.5824 25.9669 26.2709 26.6196 27.1157 27.4709 27.9598 28.3658 28.8932 29.1088 29.7733 30.0164 30.9226 31.0658 31.5490 31.9746 32.0424 32.6109 33.5503 34.1561 35.0565 35.4906 35.8445 37.4144 38.0247 39.3049 45.8107 47.1935 48.0423 48.1745 48.3549 48.3993 48.4230 48.6073 48.6736 48.7734 48.8328 48.9995 49.0376 49.1286 49.2165 49.2792 49.5485 49.6738 49.9332 50.5814 51.4880 52.5741 53.1089 53.4874 54.0497 54.2789 54.4584 54.9714 65.9780 67.7821 68.2275 69.6366 69.7027 70.2335 70.3688 73.0712 73.4911 74.1866 74.5979 74.9678 75.7495 77.1828 686.1626 689.3927 691.2791 692.3844 694.0759 695.1117 696.9570 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 -0.893924 0.464400 0.426407 0.415179 -0.854023 0.430361 -0.885614 0.429902 0.438495 0.464746 -0.874409 0.451476 -0.885848 0.428090 0.448973 -0.866704 0.424238 0.447271 -0.909347 0.455809 0.444526 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 8.8939 0.5356 0.5736 0.5848 8.8540 0.5696 8.8856 0.5701 0.5615 0.5353 8.8744 0.5485 8.8858 0.5719 0.5510 8.8667 0.5758 0.5527 8.9093 0.5442 0.5555 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 -0.8939 0.4644 0.4264 0.4152 -0.8540 0.4304 -0.8856 0.4299 0.4385 0.4647 -0.8744 0.4515 -0.8858 0.4281 0.4490 -0.8667 0.4242 0.4473 -0.9093 0.4558 0.4445 1.6557 0.8106 0.8004 0.8081 1.6770 0.8069 1.6607 0.7983 0.8194 0.8070 1.6507 0.8228 1.6575 0.8253 0.8198 1.6543 0.8021 0.8162 1.6470 0.8197 0.8189 1.6557 0.8106 0.8004 0.8081 1.6770 0.8069 1.6607 0.7983 0.8194 0.8070 1.6507 0.8228 1.6575 0.8253 0.8198 1.6543 0.8021 0.8162 1.6470 0.8197 0.8189 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.5800 0.7968 0.1679 0.2264 0.8076 0.7823 0.7333 0.1297 0.7946 0.6349 0.1149 0.6506 0.1616 0.1708 0.7506 0.6925 0.8008 0.6961 0.1079 0.6583 0.7118 0 1 0 2 0 9 1 18 3 10 4 5 4 8 4 14 6 7 6 9 6 17 10 11 10 19 11 12 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.007500760 -533.915362457365 -1.91691 0.12606 -1.79084 1.17459 -0.21375 0.96083 0.09247 0.05581 0.14828 2.03772 5.17948 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:-.8868,1.1543,-1.374;-.3303,1.5114,-.6091;-1.1734,1.9122,-1.8863;3.4497,1.0467,-.5401;-.1775,-2.3564,.1556;.0987,-1.9745,.9942;-2.4197,-.4996,.0141;-3.3432,-.5401,-.2403;-1.061,-1.9884,.0171;-1.9683,.1379,-.5918;2.7759,.5828,-.0417;2.3336,-.0231,-.6834;1.2872,-.8905,-1.7219;.5917,-.2519,-1.9228;.8506,-1.5392,-1.1371;-.8638,-.0169,2.261;-1.2583,.1268,3.1223;-1.5955,-.1508,1.6348;.5216,1.8857,.6499;1.4162,1.5102,.4793;.1502,1.3484,1.369; 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 394.5548108510 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) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.922e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.004 sec Total time needed 0.010 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 111.99579999999999 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:-.8868,1.1543,-1.374;-.3303,1.5114,-.6091;-1.1734,1.9122,-1.8863;3.4497,1.0467,-.5401;-.1775,-2.3564,.1556;.0987,-1.9745,.9942;-2.4197,-.4996,.0141;-3.3432,-.5401,-.2403;-1.061,-1.9884,.0171;-1.9683,.1379,-.5918;2.7759,.5828,-.0417;2.3336,-.0231,-.6834;1.2872,-.8905,-1.7219;.5917,-.2519,-1.9228;.8506,-1.5392,-1.1371;-.8638,-.0169,2.261;-1.2583,.1268,3.1223;-1.5955,-.1508,1.6348;.5216,1.8857,.6499;1.4162,1.5102,.4793;.1502,1.3484,1.369; -533.96614244 394.55481085 -928.52095330 -1522.37289397 593.85194068 -1064.73010536 530.76396291 2.00603315 34.999964889273 34.999964889273 69.999929778546 -35.077709404943 -3.124563148097 -38.202272553039 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.6938 -530.4476 -530.4117 -529.9577 -529.6439 -529.6409 -529.5310 -30.8379 -30.3977 -30.2873 -30.0301 -29.8053 -29.4877 -29.2109 -17.0093 -16.4527 -16.2380 -15.7676 -15.7258 -15.4817 -15.3502 -13.4845 -12.6990 -12.5673 -12.2732 -11.7666 -11.6742 -11.0368 -10.5865 -10.2858 -10.2447 -9.7163 -9.6576 -9.4689 -9.3033 2.4283 3.7045 3.8948 4.3466 4.8790 6.1627 6.3999 7.1056 7.7575 8.3876 8.7943 9.1075 9.8256 10.1749 21.8843 22.7129 23.4261 23.7798 24.0716 24.3330 24.4438 24.7652 25.0657 25.5839 25.9713 26.2613 26.6220 27.1063 27.4715 27.9547 28.3624 28.8874 29.1075 29.7718 30.0138 30.9086 31.0565 31.5345 31.9580 32.0380 32.6083 33.5372 34.1611 35.0457 35.5034 35.8394 37.3877 38.0108 39.2970 45.8114 47.1873 48.0520 48.1809 48.3576 48.4017 48.4248 48.6142 48.6806 48.7752 48.8320 48.9990 49.0420 49.1272 49.2121 49.2813 49.5502 49.6790 49.9345 50.5885 51.4960 52.5856 53.1189 53.4908 54.0557 54.2752 54.4418 54.9468 65.9253 67.7433 68.2028 69.5678 69.6698 70.2027 70.3494 73.0361 73.4695 74.1697 74.5876 74.9498 75.7361 77.1493 686.1685 689.3447 691.2604 692.3494 694.0608 695.0843 696.9369 -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 -0.893555 0.464325 0.426288 0.415228 -0.854111 0.430376 -0.885369 0.429488 0.438363 0.464525 -0.874271 0.451458 -0.885844 0.428135 0.449058 -0.866669 0.424250 0.447088 -0.909075 0.455875 0.444436 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 8.8936 0.5357 0.5737 0.5848 8.8541 0.5696 8.8854 0.5705 0.5616 0.5355 8.8743 0.5485 8.8858 0.5719 0.5509 8.8667 0.5757 0.5529 8.9091 0.5441 0.5556 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 -0.8936 0.4643 0.4263 0.4152 -0.8541 0.4304 -0.8854 0.4295 0.4384 0.4645 -0.8743 0.4515 -0.8858 0.4281 0.4491 -0.8667 0.4243 0.4471 -0.9091 0.4559 0.4444 1.6562 0.8108 0.8005 0.8080 1.6768 0.8074 1.6603 0.7987 0.8192 0.8072 1.6509 0.8228 1.6577 0.8253 0.8196 1.6543 0.8021 0.8164 1.6471 0.8196 0.8188 1.6562 0.8108 0.8005 0.8080 1.6768 0.8074 1.6603 0.7987 0.8192 0.8072 1.6509 0.8228 1.6577 0.8253 0.8196 1.6543 0.8021 0.8164 1.6471 0.8196 0.8188 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.5809 0.7970 0.1673 0.2256 0.8076 0.7814 0.7343 0.1292 0.7950 0.6357 0.1146 0.6508 0.1616 0.1707 0.7506 0.6928 0.8008 0.6966 0.1063 0.6581 0.7132 0 1 0 2 0 9 1 18 3 10 4 5 4 8 4 14 6 7 6 9 6 17 10 11 10 19 11 12 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.007496045 -533.915365722103 -1.92523 0.13007 -1.79516 1.17116 -0.21221 0.95895 0.09975 0.05453 0.15429 2.04107 5.18799 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:-.8865,1.1531,-1.3744;-.3295,1.5101,-.6099;-1.1718,1.9109,-1.8875;3.4494,1.0488,-.5408;-.1773,-2.3545,.1572;.0974,-1.9702,.9951;-2.422,-.4982,.0149;-3.345,-.5376,-.2399;-1.0611,-1.9881,.0171;-1.9697,.1378,-.5919;2.7766,.5833,-.0424;2.3343,-.0218,-.6848;1.2883,-.8914,-1.7218;.5932,-.2527,-1.9231;.8513,-1.5393,-1.1364;-.864,-.0196,2.2613;-1.2575,.1211,3.1233;-1.5964,-.1497,1.635;.5217,1.8851,.6498;1.4163,1.5094,.4793;.1501,1.3483,1.3689; 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 394.5381990141 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) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.924e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.004 sec Total time needed 0.010 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 111.99579999999999 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:-.8865,1.1531,-1.3744;-.3295,1.5101,-.6099;-1.1718,1.9109,-1.8875;3.4494,1.0488,-.5408;-.1773,-2.3545,.1572;.0974,-1.9702,.9951;-2.422,-.4982,.0149;-3.345,-.5376,-.2399;-1.0611,-1.9881,.0171;-1.9697,.1378,-.5919;2.7766,.5833,-.0424;2.3343,-.0218,-.6848;1.2883,-.8914,-1.7218;.5932,-.2527,-1.9231;.8513,-1.5393,-1.1364;-.864,-.0196,2.2613;-1.2575,.1211,3.1233;-1.5964,-.1497,1.635;.5217,1.8851,.6498;1.4163,1.5094,.4793;.1501,1.3483,1.3689; -533.96613127 394.53819901 -928.50433029 -1522.33626765 593.83193736 -1064.73130702 530.76517575 2.00603083 34.999964606540 34.999964606540 69.999929213081 -35.077864228805 -3.124550327867 -38.202414556672 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.6902 -530.4475 -530.4131 -529.9557 -529.6458 -529.6436 -529.5326 -30.8388 -30.3991 -30.2891 -30.0311 -29.8075 -29.4900 -29.2131 -17.0098 -16.4544 -16.2394 -15.7692 -15.7249 -15.4829 -15.3511 -13.4844 -12.6982 -12.5690 -12.2739 -11.7678 -11.6755 -11.0395 -10.5862 -10.2866 -10.2457 -9.7162 -9.6591 -9.4708 -9.3053 2.4292 3.7045 3.8964 4.3469 4.8835 6.1638 6.3950 7.1049 7.7538 8.3864 8.7911 9.1035 9.8244 10.1716 21.8869 22.7119 23.4285 23.7824 24.0789 24.3339 24.4433 24.7667 25.0693 25.5847 25.9745 26.2644 26.6241 27.1028 27.4721 27.9496 28.3610 28.8831 29.1092 29.7690 30.0167 30.9030 31.0625 31.5320 31.9589 32.0373 32.6090 33.5352 34.1619 35.0445 35.5121 35.8383 37.3819 38.0095 39.2931 45.8123 47.1824 48.0520 48.1809 48.3572 48.4000 48.4242 48.6140 48.6815 48.7742 48.8310 48.9978 49.0415 49.1248 49.2102 49.2816 49.5486 49.6773 49.9333 50.5890 51.4984 52.5862 53.1160 53.4902 54.0557 54.2745 54.4355 54.9427 65.9191 67.7473 68.2018 69.5799 69.6658 70.1976 70.3502 73.0360 73.4741 74.1624 74.5866 74.9483 75.7336 77.1407 686.1722 689.3331 691.2591 692.3470 694.0570 695.0861 696.9313 -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 -0.893529 0.464262 0.426294 0.415212 -0.854114 0.430484 -0.885336 0.429476 0.438238 0.464442 -0.874209 0.451440 -0.885757 0.428055 0.449090 -0.866704 0.424305 0.447109 -0.908958 0.455849 0.444353 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 8.8935 0.5357 0.5737 0.5848 8.8541 0.5695 8.8853 0.5705 0.5618 0.5356 8.8742 0.5486 8.8858 0.5719 0.5509 8.8667 0.5757 0.5529 8.9090 0.5442 0.5556 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 -0.8935 0.4643 0.4263 0.4152 -0.8541 0.4305 -0.8853 0.4295 0.4382 0.4644 -0.8742 0.4514 -0.8858 0.4281 0.4491 -0.8667 0.4243 0.4471 -0.9090 0.4558 0.4444 1.6562 0.8109 0.8005 0.8080 1.6768 0.8075 1.6602 0.7987 0.8192 0.8072 1.6510 0.8228 1.6578 0.8253 0.8196 1.6543 0.8020 0.8163 1.6472 0.8196 0.8188 1.6562 0.8109 0.8005 0.8080 1.6768 0.8075 1.6602 0.7987 0.8192 0.8072 1.6510 0.8228 1.6578 0.8253 0.8196 1.6543 0.8020 0.8163 1.6472 0.8196 0.8188 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.5812 0.7970 0.1671 0.2254 0.8076 0.7811 0.7347 0.1292 0.7950 0.6360 0.1146 0.6508 0.1617 0.1707 0.7506 0.6928 0.8007 0.6966 0.1060 0.6581 0.7135 0 1 0 2 0 9 1 18 3 10 4 5 4 8 4 14 6 7 6 9 6 17 10 11 10 19 11 12 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.007496164 -533.915367987271 -1.92516 0.13034 -1.79482 1.17469 -0.21283 0.96187 0.09596 0.05550 0.15146 2.04194 5.19019 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:-.8853,1.1503,-1.3756;-.3321,1.5084,-.6091;-1.1686,1.9075,-1.8906;3.4499,1.0523,-.5423;-.1769,-2.3501,.1615;.0947,-1.9612,.9979;-2.4275,-.4942,.0163;-3.349,-.5321,-.2394;-1.0606,-1.9864,.018;-1.9738,.14,-.5914;2.7786,.5848,-.0439;2.3361,-.0195,-.6869;1.2905,-.8928,-1.72;.5957,-.254,-1.9227;.8526,-1.5387,-1.1329;-.8644,-.0247,2.2589;-1.2552,.1086,3.1227;-1.5986,-.1515,1.6339;.5225,1.8835,.6493;1.4172,1.5088,.4774;.1519,1.3458,1.3679; 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 394.5929115568 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) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.927e-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 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 111.99579999999999 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:-.8853,1.1503,-1.3756;-.3321,1.5084,-.6091;-1.1686,1.9075,-1.8906;3.4499,1.0523,-.5423;-.1769,-2.3501,.1615;.0947,-1.9612,.9979;-2.4275,-.4942,.0163;-3.349,-.5321,-.2394;-1.0606,-1.9864,.018;-1.9738,.14,-.5914;2.7786,.5848,-.0439;2.3361,-.0195,-.6869;1.2905,-.8928,-1.72;.5957,-.254,-1.9227;.8526,-1.5387,-1.1329;-.8644,-.0247,2.2589;-1.2552,.1086,3.1227;-1.5986,-.1515,1.6339;.5225,1.8835,.6493;1.4172,1.5088,.4774;.1519,1.3458,1.3679; -533.96615101 394.59291156 -928.55906257 -1522.44036970 593.88130712 -1064.73696755 530.77081654 2.00602018 34.999963431091 34.999963431091 69.999926862183 -35.078568776466 -3.124606731158 -38.203175507624 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.6873 -530.4489 -530.4162 -529.9553 -529.6461 -529.6446 -529.5319 -30.8451 -30.4039 -30.2939 -30.0367 -29.8106 -29.4915 -29.2138 -17.0161 -16.4586 -16.2409 -15.7709 -15.7272 -15.4839 -15.3493 -13.4855 -12.6986 -12.5750 -12.2754 -11.7701 -11.6784 -11.0414 -10.5873 -10.2907 -10.2483 -9.7170 -9.6602 -9.4713 -9.3055 2.4325 3.7061 3.9022 4.3499 4.8943 6.1717 6.3918 7.1034 7.7531 8.3840 8.7863 9.1020 9.8217 10.1712 21.8879 22.7063 23.4322 23.7871 24.0944 24.3365 24.4443 24.7685 25.0754 25.5862 25.9773 26.2719 26.6320 27.0959 27.4732 27.9412 28.3596 28.8763 29.1192 29.7694 30.0292 30.8995 31.0725 31.5242 31.9659 32.0406 32.6132 33.5378 34.1614 35.0458 35.5318 35.8462 37.3776 38.0060 39.2941 45.8189 47.1730 48.0477 48.1778 48.3539 48.4019 48.4191 48.6120 48.6791 48.7738 48.8296 48.9987 49.0406 49.1208 49.2074 49.2846 49.5486 49.6740 49.9353 50.5937 51.5074 52.5919 53.1119 53.4880 54.0562 54.2716 54.4251 54.9350 65.9111 67.7683 68.2097 69.6107 69.6736 70.1967 70.3554 73.0434 73.4889 74.1595 74.5880 74.9548 75.7360 77.1228 686.1835 689.3125 691.2599 692.3508 694.0544 695.0916 696.9290 -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 -0.893381 0.464187 0.426267 0.415163 -0.854099 0.430741 -0.885401 0.429574 0.437950 0.464226 -0.874164 0.451477 -0.885729 0.428018 0.449129 -0.866978 0.424467 0.447262 -0.908851 0.455792 0.444349 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 8.8934 0.5358 0.5737 0.5848 8.8541 0.5693 8.8854 0.5704 0.5620 0.5358 8.8742 0.5485 8.8857 0.5720 0.5509 8.8670 0.5755 0.5527 8.9089 0.5442 0.5557 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 -0.8934 0.4642 0.4263 0.4152 -0.8541 0.4307 -0.8854 0.4296 0.4380 0.4642 -0.8742 0.4515 -0.8857 0.4280 0.4491 -0.8670 0.4245 0.4473 -0.9089 0.4558 0.4443 1.6564 0.8109 0.8005 0.8080 1.6770 0.8076 1.6599 0.7986 0.8193 0.8074 1.6511 0.8228 1.6579 0.8253 0.8196 1.6544 0.8019 0.8162 1.6472 0.8197 0.8186 1.6564 0.8109 0.8005 0.8080 1.6770 0.8076 1.6599 0.7986 0.8193 0.8074 1.6511 0.8228 1.6579 0.8253 0.8196 1.6544 0.8019 0.8162 1.6472 0.8197 0.8186 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.5815 0.7970 0.1669 0.2252 0.8076 0.7803 0.7356 0.1292 0.7950 0.6365 0.1148 0.6506 0.1619 0.1709 0.7506 0.6927 0.8006 0.6963 0.1055 0.6579 0.7139 0 1 0 2 0 9 1 18 3 10 4 5 4 8 4 14 6 7 6 9 6 17 10 11 10 19 11 12 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.007499313 -533.915368023567 -1.92663 0.13073 -1.79590 1.17698 -0.21345 0.96353 0.09126 0.05661 0.14787 2.04341 5.19392 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:-.8861,1.1484,-1.3765;-.329,1.5052,-.6125;-1.1658,1.9058,-1.8931;3.4496,1.0563,-.5457;-.1757,-2.345,.1659;.0907,-1.9502,1.0013;-2.4335,-.4897,.0184;-3.355,-.5244,-.2375;-1.0608,-1.9868,.0177;-1.9764,.1381,-.5932;2.7804,.5876,-.0456;2.3385,-.0191,-.6869;1.293,-.8936,-1.7185;.5978,-.2557,-1.9224;.8552,-1.5379,-1.1294;-.8648,-.0296,2.2567;-1.2522,.093,3.1238;-1.6014,-.1524,1.6335;.5225,1.882,.6485;1.4178,1.5084,.4769;.1527,1.3444,1.3675; 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 394.6058984463 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) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.928e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.004 sec Total time needed 0.010 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 111.99579999999999 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:-.8861,1.1484,-1.3765;-.329,1.5052,-.6125;-1.1658,1.9058,-1.8931;3.4496,1.0563,-.5457;-.1757,-2.345,.1659;.0907,-1.9502,1.0013;-2.4335,-.4897,.0184;-3.355,-.5244,-.2375;-1.0608,-1.9868,.0177;-1.9764,.1381,-.5932;2.7804,.5876,-.0456;2.3385,-.0191,-.6869;1.293,-.8936,-1.7185;.5978,-.2557,-1.9224;.8552,-1.5379,-1.1294;-.8648,-.0296,2.2567;-1.2522,.093,3.1238;-1.6014,-.1524,1.6335;.5225,1.882,.6485;1.4178,1.5084,.4769;.1527,1.3444,1.3675; -533.96616099 394.60589845 -928.57205944 -1522.46668146 593.89462202 -1064.73582439 530.76966339 2.00602238 34.999960994679 34.999960994679 69.999921989358 -35.078424568434 -3.124580612124 -38.203005180558 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.6822 -530.4495 -530.4130 -529.9578 -529.6468 -529.6449 -529.5364 -30.8409 -30.4020 -30.2910 -30.0393 -29.8120 -29.4930 -29.2152 -17.0118 -16.4583 -16.2398 -15.7718 -15.7254 -15.4848 -15.3506 -13.4835 -12.6932 -12.5782 -12.2784 -11.7686 -11.6811 -11.0424 -10.5857 -10.2886 -10.2458 -9.7193 -9.6609 -9.4725 -9.3076 2.4335 3.7063 3.9025 4.3504 4.8996 6.1737 6.3881 7.0940 7.7474 8.3844 8.7813 9.0991 9.8212 10.1695 21.8885 22.6992 23.4328 23.7947 24.1091 24.3322 24.4410 24.7743 25.0783 25.5823 25.9817 26.2712 26.6372 27.0830 27.4713 27.9251 28.3548 28.8652 29.1266 29.7625 30.0386 30.8928 31.0837 31.5159 31.9706 32.0411 32.6213 33.5370 34.1655 35.0537 35.5509 35.8493 37.3560 38.0077 39.2910 45.8234 47.1625 48.0529 48.1848 48.3549 48.3973 48.4226 48.6164 48.6824 48.7739 48.8300 48.9960 49.0388 49.1242 49.2021 49.2849 49.5452 49.6805 49.9365 50.5993 51.5128 52.6026 53.1095 53.4884 54.0593 54.2662 54.4073 54.9226 65.8757 67.7777 68.1988 69.6106 69.6635 70.1873 70.3545 73.0282 73.4731 74.1586 74.5832 74.9542 75.7411 77.1246 686.1961 689.2762 691.2598 692.3465 694.0439 695.0857 696.9232 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 -0.893481 0.464164 0.426285 0.415175 -0.854030 0.430989 -0.885538 0.429509 0.437565 0.464306 -0.874166 0.451509 -0.885613 0.427832 0.449194 -0.867215 0.424542 0.447547 -0.908727 0.455762 0.444390 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 8.8935 0.5358 0.5737 0.5848 8.8540 0.5690 8.8855 0.5705 0.5624 0.5357 8.8742 0.5485 8.8856 0.5722 0.5508 8.8672 0.5755 0.5525 8.9087 0.5442 0.5556 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 -0.8935 0.4642 0.4263 0.4152 -0.8540 0.4310 -0.8855 0.4295 0.4376 0.4643 -0.8742 0.4515 -0.8856 0.4278 0.4492 -0.8672 0.4245 0.4475 -0.9087 0.4558 0.4444 1.6561 0.8111 0.8005 0.8080 1.6772 0.8079 1.6595 0.7986 0.8194 0.8073 1.6511 0.8227 1.6580 0.8255 0.8195 1.6546 0.8019 0.8160 1.6473 0.8197 0.8185 1.6561 0.8111 0.8005 0.8080 1.6772 0.8079 1.6595 0.7986 0.8194 0.8073 1.6511 0.8227 1.6580 0.8255 0.8195 1.6546 0.8019 0.8160 1.6473 0.8197 0.8185 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.5817 0.7970 0.1664 0.2250 0.8076 0.7793 0.7366 0.1292 0.7950 0.6369 0.1150 0.6506 0.1620 0.1709 0.7508 0.6927 0.8005 0.6958 0.1048 0.6579 0.7144 0 1 0 2 0 9 1 18 3 10 4 5 4 8 4 14 6 7 6 9 6 17 10 11 10 19 11 12 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.007501215 -533.915367959879 -1.92250 0.13088 -1.79161 1.16925 -0.21235 0.95690 0.08510 0.05840 0.14350 2.03621 5.17563 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:-.8857,1.1487,-1.3767;-.3307,1.5062,-.6114;-1.1667,1.9061,-1.8929;3.4503,1.0556,-.5458;-.175,-2.3454,.1654;.0904,-1.9513,1.0017;-2.4318,-.491,.017;-3.3549,-.5245,-.2369;-1.0613,-1.9892,.0177;-1.9759,.1395,-.5925;2.7806,.5877,-.0455;2.3387,-.0195,-.6863;1.2924,-.8929,-1.718;.5966,-.2555,-1.9218;.8554,-1.5379,-1.1293;-.8641,-.0303,2.2561;-1.2519,.0947,3.1228;-1.6005,-.1508,1.6321;.5225,1.882,.6481;1.4177,1.5075,.4777;.1516,1.3451,1.3673; 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 394.6349426662 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) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.927e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.004 sec Total time needed 0.010 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 111.99579999999999 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:-.8857,1.1487,-1.3767;-.3307,1.5062,-.6114;-1.1667,1.9061,-1.8929;3.4503,1.0556,-.5458;-.175,-2.3454,.1654;.0904,-1.9513,1.0017;-2.4318,-.491,.017;-3.3549,-.5245,-.2369;-1.0613,-1.9892,.0177;-1.9759,.1395,-.5925;2.7806,.5877,-.0455;2.3387,-.0195,-.6863;1.2924,-.8929,-1.718;.5966,-.2555,-1.9218;.8554,-1.5379,-1.1293;-.8641,-.0303,2.2561;-1.2519,.0947,3.1228;-1.6005,-.1508,1.6321;.5225,1.882,.6481;1.4177,1.5075,.4777;.1516,1.3451,1.3673; -533.96618956 394.63494267 -928.60113222 -1522.53063936 593.92950714 -1064.73362323 530.76743367 2.00602666 34.999961020234 34.999961020234 69.999922040469 -35.078094476263 -3.124577449871 -38.202671926134 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.6859 -530.4524 -530.4136 -529.9573 -529.6462 -529.6428 -529.5299 -30.8389 -30.4027 -30.2890 -30.0336 -29.8081 -29.4902 -29.2118 -17.0103 -16.4593 -16.2387 -15.7704 -15.7210 -15.4825 -15.3467 -13.4817 -12.6932 -12.5780 -12.2760 -11.7683 -11.6770 -11.0389 -10.5844 -10.2900 -10.2469 -9.7161 -9.6596 -9.4706 -9.3025 2.4319 3.7062 3.8988 4.3501 4.9001 6.1785 6.3857 7.0924 7.7435 8.3874 8.7866 9.1011 9.8216 10.1734 21.8879 22.7015 23.4305 23.7958 24.1013 24.3345 24.4397 24.7729 25.0763 25.5842 25.9768 26.2679 26.6343 27.0841 27.4714 27.9313 28.3575 28.8679 29.1237 29.7671 30.0403 30.8938 31.0787 31.5192 31.9704 32.0456 32.6144 33.5411 34.1678 35.0561 35.5505 35.8496 37.3564 37.9950 39.2896 45.8259 47.1659 48.0543 48.1825 48.3553 48.4010 48.4233 48.6170 48.6825 48.7762 48.8294 48.9993 49.0430 49.1246 49.2059 49.2876 49.5494 49.6823 49.9392 50.6026 51.5148 52.6019 53.1110 53.4885 54.0617 54.2699 54.4067 54.9197 65.8688 67.7750 68.2019 69.5845 69.6633 70.1873 70.3511 73.0236 73.4714 74.1588 74.5928 74.9540 75.7345 77.1280 686.1940 689.2736 691.2614 692.3494 694.0476 695.0858 696.9270 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 -0.893408 0.464206 0.426245 0.415178 -0.854141 0.431026 -0.885462 0.429414 0.437696 0.464278 -0.874247 0.451578 -0.885794 0.427946 0.449263 -0.867103 0.424528 0.447404 -0.908745 0.455897 0.444242 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 8.8934 0.5358 0.5738 0.5848 8.8541 0.5690 8.8855 0.5706 0.5623 0.5357 8.8742 0.5484 8.8858 0.5721 0.5507 8.8671 0.5755 0.5526 8.9087 0.5441 0.5558 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 -0.8934 0.4642 0.4262 0.4152 -0.8541 0.4310 -0.8855 0.4294 0.4377 0.4643 -0.8742 0.4516 -0.8858 0.4279 0.4493 -0.8671 0.4245 0.4474 -0.9087 0.4559 0.4442 1.6562 0.8110 0.8005 0.8080 1.6771 0.8079 1.6595 0.7987 0.8192 0.8074 1.6510 0.8227 1.6579 0.8254 0.8194 1.6547 0.8019 0.8161 1.6472 0.8196 0.8186 1.6562 0.8110 0.8005 0.8080 1.6771 0.8079 1.6595 0.7987 0.8192 0.8074 1.6510 0.8227 1.6579 0.8254 0.8194 1.6547 0.8019 0.8161 1.6472 0.8196 0.8186 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.5817 0.7970 0.1666 0.2250 0.8076 0.7793 0.7366 0.1292 0.7951 0.6367 0.1152 0.6505 0.1619 0.1709 0.7507 0.6926 0.8005 0.6958 0.1050 0.6577 0.7144 0 1 0 2 0 9 1 18 3 10 4 5 4 8 4 14 6 7 6 9 6 17 10 11 10 19 11 12 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.007501783 -533.915370382068 -1.93017 0.13231 -1.79786 1.17224 -0.21271 0.95953 0.09122 0.05738 0.14860 2.04330 5.19365 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:-.8857,1.1487,-1.3767;-.3307,1.5062,-.6114;-1.1667,1.9061,-1.8929;3.4503,1.0556,-.5458;-.175,-2.3454,.1654;.0904,-1.9513,1.0017;-2.4318,-.491,.017;-3.3549,-.5245,-.2369;-1.0613,-1.9892,.0177;-1.9759,.1395,-.5925;2.7806,.5877,-.0455;2.3387,-.0195,-.6863;1.2924,-.8929,-1.718;.5966,-.2555,-1.9218;.8554,-1.5379,-1.1293;-.8641,-.0303,2.2561;-1.2519,.0947,3.1228;-1.6005,-.1508,1.6321;.5225,1.882,.6481;1.4177,1.5075,.4777;.1516,1.3451,1.3673; 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 394.6349426662 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) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.927e-02 Time for diagonalization 0.008 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 0.013 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 111.99579999999999 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:-.8857,1.1487,-1.3767;-.3307,1.5062,-.6114;-1.1667,1.9061,-1.8929;3.4503,1.0556,-.5458;-.175,-2.3454,.1654;.0904,-1.9513,1.0017;-2.4318,-.491,.017;-3.3549,-.5245,-.2369;-1.0613,-1.9892,.0177;-1.9759,.1395,-.5925;2.7806,.5877,-.0455;2.3387,-.0195,-.6863;1.2924,-.8929,-1.718;.5966,-.2555,-1.9218;.8554,-1.5379,-1.1293;-.8641,-.0303,2.2561;-1.2519,.0947,3.1228;-1.6005,-.1508,1.6321;.5225,1.882,.6481;1.4177,1.5075,.4777;.1516,1.3451,1.3673; -533.96618004 394.63494267 -928.60112271 -1522.53003151 593.92890880 -1064.73302022 530.76684018 2.00602777 34.999961019486 34.999961019486 69.999922038972 -35.078077155600 -3.124576792973 -38.202653948574 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 -530.6822 -530.4521 -530.4128 -529.9562 -529.6462 -529.6430 -529.5303 -30.8380 -30.4026 -30.2885 -30.0333 -29.8079 -29.4901 -29.2118 -17.0096 -16.4591 -16.2383 -15.7704 -15.7206 -15.4825 -15.3467 -13.4813 -12.6927 -12.5778 -12.2758 -11.7681 -11.6769 -11.0388 -10.5834 -10.2898 -10.2465 -9.7158 -9.6595 -9.4706 -9.3025 2.4320 3.7062 3.8991 4.3502 4.9003 6.1787 6.3857 7.0927 7.7437 8.3876 8.7868 9.1011 9.8216 10.1736 21.8881 22.7016 23.4306 23.7959 24.1016 24.3345 24.4398 24.7730 25.0765 25.5842 25.9770 26.2679 26.6344 27.0843 27.4715 27.9318 28.3576 28.8681 29.1237 29.7675 30.0404 30.8940 31.0793 31.5197 31.9706 32.0457 32.6146 33.5412 34.1679 35.0562 35.5507 35.8500 37.3565 37.9951 39.2897 45.8261 47.1662 48.0549 48.1832 48.3554 48.4012 48.4238 48.6173 48.6826 48.7763 48.8296 48.9994 49.0431 49.1246 49.2061 49.2875 49.5494 49.6823 49.9392 50.6027 51.5151 52.6021 53.1112 53.4888 54.0620 54.2700 54.4071 54.9198 65.8691 67.7751 68.2020 69.5852 69.6633 70.1873 70.3513 73.0238 73.4716 74.1594 74.5928 74.9541 75.7345 77.1282 686.1950 689.2741 691.2623 692.3501 694.0489 695.0858 696.9272 -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 -0.893399 0.464203 0.426240 0.415179 -0.854128 0.431019 -0.885413 0.429391 0.437689 0.464261 -0.874250 0.451580 -0.885803 0.427950 0.449263 -0.867101 0.424526 0.447398 -0.908745 0.455899 0.444240 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 8.8934 0.5358 0.5738 0.5848 8.8541 0.5690 8.8854 0.5706 0.5623 0.5357 8.8742 0.5484 8.8858 0.5720 0.5507 8.8671 0.5755 0.5526 8.9087 0.5441 0.5558 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 -0.8934 0.4642 0.4262 0.4152 -0.8541 0.4310 -0.8854 0.4294 0.4377 0.4643 -0.8742 0.4516 -0.8858 0.4280 0.4493 -0.8671 0.4245 0.4474 -0.9087 0.4559 0.4442 1.6563 0.8110 0.8005 0.8080 1.6771 0.8079 1.6596 0.7987 0.8192 0.8074 1.6510 0.8227 1.6579 0.8254 0.8194 1.6547 0.8019 0.8161 1.6472 0.8196 0.8186 1.6563 0.8110 0.8005 0.8080 1.6771 0.8079 1.6596 0.7987 0.8192 0.8074 1.6510 0.8227 1.6579 0.8254 0.8194 1.6547 0.8019 0.8161 1.6472 0.8196 0.8186 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5817 0.7970 0.1666 0.2250 0.8076 0.7793 0.7366 0.1292 0.7951 0.6367 0.1152 0.6505 0.1619 0.1709 0.7507 0.6926 0.8005 0.6958 0.1050 0.6577 0.7144 0 1 0 2 0 9 1 18 3 10 4 5 4 8 4 14 6 7 6 9 6 17 10 11 10 19 11 12 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.007501783 -533.915360868731 -1.93017 0.13236 -1.79781 1.17224 -0.21276 0.95948 0.09122 0.05734 0.14856 2.04323 5.19349