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:-.7741,1.057,-1.616;-.4039,1.465,-.7761;-1.1882,1.7683,-2.1082;3.1643,-.2179,.2476;.3446,-2.0482,1.0588;.1113,-1.7336,1.936;-2.0661,-.9675,.0556;-1.8061,-.3657,-.6565;1.0678,-1.4629,.7738;-1.2842,-1.5276,.2115;2.214,-.1695,.1331;2.0426,-.2015,-.8417;1.4486,-.2424,-2.4104;1.1651,-1.1314,-2.6396;.6189,.2706,-2.2819;-1.4214,.464,2.2191;-2.1561,.857,2.6931;-1.8113,-.0486,1.4691;.2465,1.8973,.6228;1.0626,1.3749,.6362;-.3263,1.4948,1.3109; 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 396.4104681770 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 3.124e-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:-.7741,1.057,-1.616;-.4039,1.465,-.7761;-1.1882,1.7683,-2.1082;3.1643,-.2179,.2476;.3446,-2.0482,1.0588;.1113,-1.7336,1.936;-2.0661,-.9675,.0556;-1.8061,-.3657,-.6565;1.0678,-1.4629,.7738;-1.2842,-1.5276,.2115;2.214,-.1695,.1331;2.0426,-.2015,-.8417;1.4486,-.2424,-2.4104;1.1651,-1.1314,-2.6396;.6189,.2706,-2.2819;-1.4214,.464,2.2191;-2.1561,.857,2.6931;-1.8113,-.0486,1.4691;.2465,1.8973,.6228;1.0626,1.3749,.6362;-.3263,1.4948,1.3109; -533.96950422 396.41046818 -930.37997240 -1525.86755681 595.48758442 -1064.72908332 530.75957910 2.00604779 34.999995431580 34.999995431580 69.999990863160 -35.076435648071 -3.125664494947 -38.202100143018 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 -530.5796 -530.5318 -530.4234 -530.0219 -529.8711 -529.8137 -529.7206 -30.8315 -30.5019 -30.2766 -30.0852 -29.8678 -29.6416 -29.4455 -16.7607 -16.4942 -16.2191 -16.1383 -15.8130 -15.6591 -15.4773 -13.5597 -12.9421 -12.6543 -12.0752 -11.9050 -11.8062 -11.1824 -10.4144 -10.3828 -10.2329 -9.9476 -9.7988 -9.7182 -9.4180 2.4975 3.7103 3.7523 4.3275 4.9870 5.9950 6.1235 7.6558 7.8396 8.6617 8.7631 8.9555 9.5076 9.7828 22.2061 22.8272 22.9190 23.4507 23.8575 24.0083 24.8055 24.9123 25.2593 25.4242 25.6676 26.3515 26.7749 27.1771 27.4547 27.8149 28.4775 28.6038 29.0662 29.5403 30.1273 30.8528 31.2266 31.7588 32.1569 32.4689 33.0129 33.3609 33.6664 34.1926 35.0365 36.0570 36.7859 38.1009 38.4915 46.1722 47.1720 47.9295 48.1639 48.2386 48.3233 48.4459 48.5296 48.6097 48.6319 48.7953 48.8318 48.9724 49.0391 49.1971 49.2330 49.3379 49.3552 49.7827 50.1911 51.2547 52.4366 52.9067 53.3397 53.7555 54.0081 54.5118 55.2579 67.1615 68.1139 68.6356 68.6961 69.6275 70.0555 70.4493 73.6403 73.7588 74.1771 74.4767 74.8448 75.2426 76.2790 686.4338 688.6748 692.0271 692.8750 694.5216 695.1292 696.4780 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.889979 0.462192 0.430377 0.430296 -0.869276 0.422208 -0.883541 0.434897 0.441677 0.441086 -0.881956 0.461027 -0.864508 0.424276 0.458625 -0.883181 0.420833 0.447065 -0.896792 0.441605 0.453068 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 8.8900 0.5378 0.5696 0.5697 8.8693 0.5778 8.8835 0.5651 0.5583 0.5589 8.8820 0.5390 8.8645 0.5757 0.5414 8.8832 0.5792 0.5529 8.8968 0.5584 0.5469 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 -0.8900 0.4622 0.4304 0.4303 -0.8693 0.4222 -0.8835 0.4349 0.4417 0.4411 -0.8820 0.4610 -0.8645 0.4243 0.4586 -0.8832 0.4208 0.4471 -0.8968 0.4416 0.4531 1.6689 0.8134 0.7971 0.7972 1.6513 0.8095 1.6621 0.8249 0.8252 0.8240 1.6723 0.8114 1.6728 0.8006 0.8115 1.6425 0.8048 0.8273 1.6585 0.8174 0.8202 1.6689 0.8134 0.7971 0.7972 1.6513 0.8095 1.6621 0.8249 0.8252 0.8240 1.6723 0.8114 1.6728 0.8006 0.8115 1.6425 0.8048 0.8273 1.6585 0.8174 0.8202 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5957 0.7938 0.1484 0.2130 0.7942 0.7944 0.7051 0.1203 0.7327 0.7062 0.1798 0.1186 0.6327 0.1766 0.8008 0.6632 0.8027 0.6437 0.1492 0.7265 0.6708 0 1 0 2 0 14 1 18 3 10 4 5 4 8 4 9 6 7 6 9 6 17 8 10 10 11 11 12 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.007613533 -533.917656110156 0.22634 0.09070 0.31704 0.46629 -0.01100 0.45530 -0.12663 -0.11728 -0.24391 0.60606 1.54047 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:-.7713,1.06,-1.6182;-.4223,1.4652,-.7678;-1.1903,1.7685,-2.1101;3.1643,-.2173,.2513;.3441,-2.0486,1.057;.1091,-1.7341,1.9337;-2.0651,-.9662,.0553;-1.8033,-.3651,-.6569;1.067,-1.4624,.774;-1.2831,-1.5256,.2146;2.2145,-.1651,.1329;2.0444,-.2193,-.841;1.4495,-.2415,-2.4083;1.1704,-1.1285,-2.6455;.6182,.2684,-2.2849;-1.42,.4647,2.2187;-2.1542,.8568,2.6929;-1.8098,-.0523,1.4719;.2489,1.8987,.6203;1.0645,1.376,.6392;-.3269,1.4997,1.308; 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 396.4241357779 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 3.127e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.005 sec Total time needed 0.010 sec 0 1 pbeh-3c DEFGRID2 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:-.7713,1.06,-1.6182;-.4223,1.4652,-.7678;-1.1903,1.7685,-2.1101;3.1643,-.2173,.2513;.3441,-2.0486,1.057;.1091,-1.7341,1.9337;-2.0651,-.9662,.0553;-1.8033,-.3651,-.6569;1.067,-1.4624,.774;-1.2831,-1.5256,.2146;2.2145,-.1651,.1329;2.0444,-.2193,-.841;1.4495,-.2415,-2.4083;1.1704,-1.1285,-2.6455;.6182,.2684,-2.2849;-1.42,.4647,2.2187;-2.1542,.8568,2.6929;-1.8098,-.0523,1.4719;.2489,1.8987,.6203;1.0645,1.376,.6392;-.3269,1.4997,1.308; -533.96947318 396.42413578 -930.39360896 -1525.90127480 595.50766585 -1064.73486611 530.76539293 2.00603672 34.999989656020 34.999989656020 69.999979312039 -35.077188683054 -3.125710873988 -38.202899557042 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 -530.5612 -530.5112 -530.4139 -530.0278 -529.8598 -529.8310 -529.7260 -30.8213 -30.4858 -30.2794 -30.0867 -29.8766 -29.6424 -29.4479 -16.7422 -16.4839 -16.2259 -16.1495 -15.8108 -15.6644 -15.4792 -13.5486 -12.9276 -12.6551 -12.0723 -11.9031 -11.8070 -11.1819 -10.3969 -10.3713 -10.2298 -9.9493 -9.8067 -9.7131 -9.4282 2.5075 3.7134 3.7569 4.3383 4.9811 5.9954 6.1349 7.6407 7.8653 8.6627 8.7621 8.9564 9.5273 9.7838 22.1846 22.8377 22.9348 23.4720 23.8555 24.0215 24.8065 24.9126 25.2598 25.4319 25.6747 26.3480 26.7838 27.1724 27.4497 27.8189 28.4846 28.6139 29.0692 29.5493 30.1061 30.8387 31.2298 31.7403 32.1620 32.4863 32.9949 33.3716 33.6443 34.1796 35.0564 36.0713 36.8213 38.1503 38.4829 46.1708 47.1845 47.9483 48.1887 48.2461 48.3275 48.4488 48.5312 48.6219 48.6357 48.7924 48.8194 48.9656 49.0394 49.1881 49.2526 49.3330 49.3516 49.7830 50.1961 51.2465 52.4378 52.9179 53.3588 53.7546 53.9992 54.5203 55.2628 67.1664 68.1719 68.6305 68.6633 69.6715 70.0560 70.4442 73.5186 73.7770 74.1630 74.4993 74.8971 75.2640 76.3192 686.4516 688.6639 692.0186 692.8641 694.5015 695.1461 696.4654 -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 -0.890132 0.462428 0.430087 0.429931 -0.868966 0.422337 -0.883590 0.434479 0.441389 0.441138 -0.881720 0.461320 -0.864517 0.423897 0.459337 -0.883413 0.420919 0.446834 -0.896775 0.442370 0.452646 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 8.8901 0.5376 0.5699 0.5701 8.8690 0.5777 8.8836 0.5655 0.5586 0.5589 8.8817 0.5387 8.8645 0.5761 0.5407 8.8834 0.5791 0.5532 8.8968 0.5576 0.5474 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 -0.8901 0.4624 0.4301 0.4299 -0.8690 0.4223 -0.8836 0.4345 0.4414 0.4411 -0.8817 0.4613 -0.8645 0.4239 0.4593 -0.8834 0.4209 0.4468 -0.8968 0.4424 0.4526 1.6683 0.8132 0.7974 0.7975 1.6519 0.8094 1.6619 0.8254 0.8255 0.8240 1.6724 0.8110 1.6727 0.8008 0.8109 1.6420 0.8047 0.8276 1.6586 0.8169 0.8203 1.6683 0.8132 0.7974 0.7975 1.6519 0.8094 1.6619 0.8254 0.8255 0.8240 1.6724 0.8110 1.6727 0.8008 0.8109 1.6420 0.8047 0.8276 1.6586 0.8169 0.8203 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5955 0.7939 0.1477 0.2128 0.7945 0.7942 0.7052 0.1208 0.7329 0.7057 0.1798 0.1189 0.6325 0.1765 0.8011 0.6633 0.8027 0.6439 0.1485 0.7261 0.6717 0 1 0 2 0 14 1 18 3 10 4 5 4 8 4 9 6 7 6 9 6 17 8 10 10 11 11 12 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.007610756 -533.917643572998 0.20508 0.09828 0.30336 0.43782 -0.00587 0.43195 -0.11325 -0.12036 -0.23361 0.57722 1.46717 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:-.7743,1.059,-1.616;-.4111,1.4676,-.7735;-1.1916,1.7673,-2.1096;3.1644,-.2177,.2519;.3427,-2.0495,1.057;.1084,-1.7348,1.9337;-2.0643,-.9668,.056;-1.804,-.3659,-.6568;1.0657,-1.4638,.7737;-1.2817,-1.5259,.2141;2.2145,-.1682,.1334;2.0444,-.2096,-.8408;1.4487,-.243,-2.4073;1.1695,-1.1291,-2.6465;.6178,.2674,-2.2835;-1.4202,.4632,2.2199;-2.1538,.8565,2.6941;-1.8106,-.05,1.471;.2475,1.8993,.6207;1.0638,1.3776,.6378;-.3271,1.4986,1.3083; 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 396.4295219904 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 3.125e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.005 sec Total time needed 0.010 sec 0 1 pbeh-3c DEFGRID2 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:-.7743,1.059,-1.616;-.4111,1.4676,-.7735;-1.1916,1.7673,-2.1096;3.1644,-.2177,.2519;.3427,-2.0495,1.057;.1084,-1.7348,1.9337;-2.0643,-.9668,.056;-1.804,-.3659,-.6568;1.0657,-1.4638,.7737;-1.2817,-1.5259,.2141;2.2145,-.1682,.1334;2.0444,-.2096,-.8408;1.4487,-.243,-2.4073;1.1695,-1.1291,-2.6465;.6178,.2674,-2.2835;-1.4202,.4632,2.2199;-2.1538,.8565,2.6941;-1.8106,-.05,1.471;.2475,1.8993,.6207;1.0638,1.3776,.6378;-.3271,1.4986,1.3083; -533.96950942 396.42952199 -930.39903141 -1525.91281209 595.51378069 -1064.73708127 530.76757185 2.00603265 34.999990346334 34.999990346334 69.999980692667 -35.077539089526 -3.125729340301 -38.203268429827 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 -530.5681 -530.5179 -530.4185 -530.0164 -529.8692 -529.8214 -529.7135 -30.8279 -30.4914 -30.2802 -30.0867 -29.8731 -29.6427 -29.4414 -16.7579 -16.4916 -16.2280 -16.1439 -15.8114 -15.6622 -15.4711 -13.5510 -12.9317 -12.6493 -12.0746 -11.8992 -11.8065 -11.1800 -10.4047 -10.3747 -10.2350 -9.9453 -9.7988 -9.7166 -9.4176 2.5068 3.7159 3.7578 4.3374 4.9894 5.9989 6.1305 7.6533 7.8526 8.6595 8.7745 8.9649 9.5224 9.7855 22.1999 22.8365 22.9320 23.4621 23.8633 24.0201 24.8029 24.9144 25.2597 25.4331 25.6688 26.3558 26.7831 27.1788 27.4458 27.8210 28.4837 28.6003 29.0708 29.5419 30.1270 30.8599 31.2235 31.7454 32.1749 32.4760 32.9982 33.3752 33.6620 34.1885 35.0448 36.0682 36.7986 38.1175 38.4860 46.1779 47.1768 47.9429 48.1820 48.2453 48.3262 48.4492 48.5342 48.6167 48.6296 48.7925 48.8279 48.9721 49.0380 49.1941 49.2385 49.3391 49.3623 49.7891 50.1958 51.2475 52.4485 52.9154 53.3556 53.7582 54.0105 54.5242 55.2603 67.1806 68.1573 68.6244 68.6876 69.6546 70.0721 70.4547 73.5897 73.7767 74.1801 74.4895 74.8783 75.2631 76.3110 686.4511 688.6727 692.0267 692.8626 694.5129 695.1430 696.4687 -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 -0.890154 0.462504 0.430137 0.430047 -0.868878 0.422331 -0.883942 0.434709 0.441601 0.441143 -0.882037 0.461513 -0.864767 0.424368 0.458897 -0.883293 0.420803 0.446939 -0.896646 0.441921 0.452802 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 8.8902 0.5375 0.5699 0.5700 8.8689 0.5777 8.8839 0.5653 0.5584 0.5589 8.8820 0.5385 8.8648 0.5756 0.5411 8.8833 0.5792 0.5531 8.8966 0.5581 0.5472 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 -0.8902 0.4625 0.4301 0.4300 -0.8689 0.4223 -0.8839 0.4347 0.4416 0.4411 -0.8820 0.4615 -0.8648 0.4244 0.4589 -0.8833 0.4208 0.4469 -0.8966 0.4419 0.4528 1.6684 0.8131 0.7973 0.7974 1.6522 0.8094 1.6616 0.8252 0.8253 0.8240 1.6720 0.8108 1.6723 0.8005 0.8113 1.6422 0.8048 0.8275 1.6586 0.8172 0.8204 1.6684 0.8131 0.7973 0.7974 1.6522 0.8094 1.6616 0.8252 0.8253 0.8240 1.6720 0.8108 1.6723 0.8005 0.8113 1.6422 0.8048 0.8275 1.6586 0.8172 0.8204 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.5957 0.7939 0.1477 0.2127 0.7944 0.7942 0.7052 0.1211 0.7327 0.7055 0.1799 0.1186 0.6326 0.1761 0.8007 0.6636 0.8028 0.6438 0.1487 0.7265 0.6714 0 1 0 2 0 14 1 18 3 10 4 5 4 8 4 9 6 7 6 9 6 17 8 10 10 11 11 12 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.007610601 -533.917683538263 0.22082 0.09564 0.31646 0.45794 -0.01071 0.44723 -0.12799 -0.11807 -0.24606 0.60059 1.52657 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:-.7758,1.0596,-1.6165;-.4126,1.4685,-.7741;-1.195,1.7667,-2.1101;3.1644,-.2187,.2544;.3405,-2.0508,1.0564;.1069,-1.7357,1.9331;-2.0628,-.9671,.0564;-1.8027,-.365,-.6556;1.0635,-1.4653,.7728;-1.2795,-1.5257,.2142;2.2147,-.1686,.1347;2.0445,-.2103,-.8394;1.4498,-.2439,-2.4066;1.1709,-1.1288,-2.6505;.6197,.267,-2.282;-1.4195,.4631,2.2205;-2.1528,.8557,2.6956;-1.8098,-.0502,1.4717;.2467,1.9014,.6196;1.0635,1.3804,.6348;-.3258,1.4996,1.3079; 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 396.3778942144 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 3.126e-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 0.016 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:-.7758,1.0596,-1.6165;-.4126,1.4685,-.7741;-1.195,1.7667,-2.1101;3.1644,-.2187,.2544;.3405,-2.0508,1.0564;.1069,-1.7357,1.9331;-2.0628,-.9671,.0564;-1.8027,-.365,-.6556;1.0635,-1.4653,.7728;-1.2795,-1.5257,.2142;2.2147,-.1686,.1347;2.0445,-.2103,-.8394;1.4498,-.2439,-2.4066;1.1709,-1.1288,-2.6505;.6197,.267,-2.282;-1.4195,.4631,2.2205;-2.1528,.8557,2.6956;-1.8098,-.0502,1.4717;.2467,1.9014,.6196;1.0635,1.3804,.6348;-.3258,1.4996,1.3079; -533.96950138 396.37789421 -930.34739559 -1525.80827238 595.46087679 -1064.73598336 530.76648198 2.00603471 34.999987906223 34.999987906223 69.999975812446 -35.077464075038 -3.125692495647 -38.203156570685 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 -530.5670 -530.5154 -530.4196 -530.0147 -529.8724 -529.8267 -529.7073 -30.8268 -30.4897 -30.2808 -30.0859 -29.8763 -29.6452 -29.4381 -16.7645 -16.4942 -16.2306 -16.1428 -15.8126 -15.6627 -15.4680 -13.5480 -12.9291 -12.6458 -12.0744 -11.8978 -11.8080 -11.1808 -10.4053 -10.3725 -10.2381 -9.9453 -9.7992 -9.7186 -9.4153 2.5058 3.7155 3.7581 4.3361 4.9891 5.9985 6.1330 7.6496 7.8516 8.6563 8.7809 8.9636 9.5207 9.7819 22.2165 22.8358 22.9382 23.4633 23.8661 24.0227 24.8007 24.9150 25.2583 25.4336 25.6693 26.3544 26.7816 27.1784 27.4405 27.8229 28.4825 28.5916 29.0712 29.5364 30.1299 30.8681 31.2204 31.7407 32.1801 32.4801 32.9935 33.3796 33.6612 34.1819 35.0422 36.0734 36.7940 38.1194 38.4919 46.1749 47.1729 47.9472 48.1860 48.2460 48.3287 48.4491 48.5365 48.6143 48.6279 48.7894 48.8274 48.9731 49.0364 49.1921 49.2352 49.3382 49.3670 49.7933 50.1958 51.2464 52.4557 52.9247 53.3595 53.7641 54.0124 54.5282 55.2571 67.1888 68.1529 68.6158 68.6923 69.6594 70.0749 70.4524 73.5929 73.7777 74.1824 74.4842 74.8745 75.2446 76.2945 686.4509 688.6722 692.0245 692.8613 694.5084 695.1461 696.4625 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 -0.890162 0.462441 0.430166 0.430089 -0.868625 0.422440 -0.884202 0.434594 0.441572 0.441182 -0.882089 0.461546 -0.864814 0.424516 0.458868 -0.883415 0.420804 0.446881 -0.896418 0.441823 0.452804 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 8.8902 0.5376 0.5698 0.5699 8.8686 0.5776 8.8842 0.5654 0.5584 0.5588 8.8821 0.5385 8.8648 0.5755 0.5411 8.8834 0.5792 0.5531 8.8964 0.5582 0.5472 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 -0.8902 0.4624 0.4302 0.4301 -0.8686 0.4224 -0.8842 0.4346 0.4416 0.4412 -0.8821 0.4615 -0.8648 0.4245 0.4589 -0.8834 0.4208 0.4469 -0.8964 0.4418 0.4528 1.6683 0.8131 0.7973 0.7974 1.6527 0.8093 1.6613 0.8253 0.8253 0.8240 1.6718 0.8107 1.6722 0.8004 0.8113 1.6419 0.8048 0.8276 1.6588 0.8173 0.8204 1.6683 0.8131 0.7973 0.7974 1.6527 0.8093 1.6613 0.8253 0.8253 0.8240 1.6718 0.8107 1.6722 0.8004 0.8113 1.6419 0.8048 0.8276 1.6588 0.8173 0.8204 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5958 0.7939 0.1474 0.2125 0.7943 0.7941 0.7054 0.1216 0.7327 0.7050 0.1800 0.1184 0.6328 0.1758 0.8006 0.6639 0.8028 0.6438 0.1485 0.7267 0.6717 0 1 0 2 0 14 1 18 3 10 4 5 4 8 4 9 6 7 6 9 6 17 8 10 10 11 11 12 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.007608816 -533.917688698189 0.22299 0.09752 0.32052 0.45858 -0.01176 0.44683 -0.13010 -0.11811 -0.24821 0.60332 1.53351 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:-.7776,1.06,-1.6163;-.4127,1.4711,-.7759;-1.1993,1.765,-2.1108;3.1631,-.2196,.2582;.338,-2.0522,1.0549;.1042,-1.7383,1.9321;-2.0612,-.9665,.057;-1.8005,-.3654,-.6556;1.0618,-1.4668,.7733;-1.2781,-1.5256,.2157;2.2139,-.1687,.1359;2.0453,-.2126,-.8384;1.4504,-.2436,-2.4057;1.1745,-1.1279,-2.6551;.6194,.2659,-2.2832;-1.4174,.4627,2.2214;-2.1503,.8542,2.698;-1.8082,-.0497,1.4722;.2466,1.9039,.6181;1.0632,1.3827,.6348;-.3264,1.5032,1.3065; 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 396.3588772529 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 3.131e-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 0.016 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:-.7776,1.06,-1.6163;-.4127,1.4711,-.7759;-1.1993,1.765,-2.1108;3.1631,-.2196,.2582;.338,-2.0522,1.0549;.1042,-1.7383,1.9321;-2.0612,-.9665,.057;-1.8005,-.3654,-.6556;1.0618,-1.4668,.7733;-1.2781,-1.5256,.2157;2.2139,-.1687,.1359;2.0453,-.2126,-.8384;1.4504,-.2436,-2.4057;1.1745,-1.1279,-2.6551;.6194,.2659,-2.2832;-1.4174,.4627,2.2214;-2.1503,.8542,2.698;-1.8082,-.0497,1.4722;.2466,1.9039,.6181;1.0632,1.3827,.6348;-.3264,1.5032,1.3065; -533.96950395 396.35887725 -930.32838120 -1525.77806700 595.44968580 -1064.73600855 530.76650460 2.00603467 34.999986387819 34.999986387819 69.999972775639 -35.077505760034 -3.125675254229 -38.203181014263 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 -530.5641 -530.5100 -530.4208 -530.0099 -529.8709 -529.8300 -529.6964 -30.8238 -30.4858 -30.2789 -30.0825 -29.8768 -29.6437 -29.4304 -16.7647 -16.4940 -16.2315 -16.1394 -15.8106 -15.6613 -15.4608 -13.5417 -12.9256 -12.6396 -12.0731 -11.8944 -11.8066 -11.1773 -10.4034 -10.3686 -10.2399 -9.9414 -9.7966 -9.7160 -9.4096 2.5092 3.7171 3.7608 4.3356 4.9896 6.0016 6.1400 7.6478 7.8488 8.6549 8.7918 8.9659 9.5209 9.7800 22.2170 22.8400 22.9466 23.4673 23.8661 24.0264 24.7989 24.9218 25.2587 25.4372 25.6719 26.3548 26.7809 27.1815 27.4349 27.8267 28.4880 28.5847 29.0763 29.5377 30.1415 30.8800 31.2086 31.7311 32.1870 32.4812 32.9813 33.3848 33.6628 34.1774 35.0422 36.0773 36.7936 38.1128 38.4983 46.1761 47.1706 47.9548 48.1921 48.2510 48.3297 48.4508 48.5414 48.6161 48.6288 48.7884 48.8308 48.9759 49.0379 49.1928 49.2350 49.3421 49.3760 49.8008 50.2000 51.2457 52.4673 52.9295 53.3684 53.7653 54.0147 54.5365 55.2540 67.2030 68.1430 68.5999 68.6987 69.6660 70.0806 70.4498 73.5627 73.7896 74.1789 74.4795 74.8715 75.2403 76.2860 686.4554 688.6702 692.0176 692.8552 694.4964 695.1500 696.4548 -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 -0.890113 0.462568 0.430069 0.429999 -0.868439 0.422525 -0.884626 0.434587 0.441591 0.441277 -0.882020 0.461682 -0.864843 0.424585 0.458855 -0.883498 0.420697 0.446831 -0.896270 0.441843 0.452701 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 8.8901 0.5374 0.5699 0.5700 8.8684 0.5775 8.8846 0.5654 0.5584 0.5587 8.8820 0.5383 8.8648 0.5754 0.5411 8.8835 0.5793 0.5532 8.8963 0.5582 0.5473 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 -0.8901 0.4626 0.4301 0.4300 -0.8684 0.4225 -0.8846 0.4346 0.4416 0.4413 -0.8820 0.4617 -0.8648 0.4246 0.4589 -0.8835 0.4207 0.4468 -0.8963 0.4418 0.4527 1.6683 0.8129 0.7974 0.7975 1.6532 0.8093 1.6608 0.8254 0.8253 0.8240 1.6718 0.8106 1.6720 0.8004 0.8113 1.6417 0.8049 0.8277 1.6589 0.8172 0.8205 1.6683 0.8129 0.7974 0.7975 1.6532 0.8093 1.6608 0.8254 0.8253 0.8240 1.6718 0.8106 1.6720 0.8004 0.8113 1.6417 0.8049 0.8277 1.6589 0.8172 0.8205 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.5960 0.7939 0.1470 0.2122 0.7944 0.7940 0.7054 0.1221 0.7325 0.7045 0.1801 0.1184 0.6330 0.1754 0.8006 0.6643 0.8028 0.6437 0.1482 0.7268 0.6720 0 1 0 2 0 14 1 18 3 10 4 5 4 8 4 9 6 7 6 9 6 17 8 10 10 11 11 12 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.007605920 -533.917691060442 0.22515 0.09998 0.32513 0.45377 -0.01192 0.44185 -0.13200 -0.11884 -0.25084 0.60321 1.53323 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:-.7776,1.06,-1.6163;-.4127,1.4711,-.7759;-1.1993,1.765,-2.1108;3.1631,-.2196,.2582;.338,-2.0522,1.0549;.1042,-1.7383,1.9321;-2.0612,-.9665,.057;-1.8005,-.3654,-.6556;1.0618,-1.4668,.7733;-1.2781,-1.5256,.2157;2.2139,-.1687,.1359;2.0453,-.2126,-.8384;1.4504,-.2436,-2.4057;1.1745,-1.1279,-2.6551;.6194,.2659,-2.2832;-1.4174,.4627,2.2214;-2.1503,.8542,2.698;-1.8082,-.0497,1.4722;.2466,1.9039,.6181;1.0632,1.3827,.6348;-.3264,1.5032,1.3065; 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 396.3588772529 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 3.131e-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:-.7776,1.06,-1.6163;-.4127,1.4711,-.7759;-1.1993,1.765,-2.1108;3.1631,-.2196,.2582;.338,-2.0522,1.0549;.1042,-1.7383,1.9321;-2.0612,-.9665,.057;-1.8005,-.3654,-.6556;1.0618,-1.4668,.7733;-1.2781,-1.5256,.2157;2.2139,-.1687,.1359;2.0453,-.2126,-.8384;1.4504,-.2436,-2.4057;1.1745,-1.1279,-2.6551;.6194,.2659,-2.2832;-1.4174,.4627,2.2214;-2.1503,.8542,2.698;-1.8082,-.0497,1.4722;.2466,1.9039,.6181;1.0632,1.3827,.6348;-.3264,1.5032,1.3065; -533.96950484 396.35887725 -930.32838209 -1525.77792006 595.44953796 -1064.73605064 530.76654580 2.00603459 34.999986387689 34.999986387689 69.999972775378 -35.077507151808 -3.125675258989 -38.203182410797 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 -530.5627 -530.5093 -530.4225 -530.0090 -529.8717 -529.8309 -529.6951 -30.8237 -30.4853 -30.2789 -30.0823 -29.8768 -29.6437 -29.4301 -16.7644 -16.4936 -16.2315 -16.1392 -15.8106 -15.6612 -15.4604 -13.5415 -12.9252 -12.6395 -12.0730 -11.8941 -11.8065 -11.1772 -10.4029 -10.3683 -10.2401 -9.9411 -9.7965 -9.7159 -9.4093 2.5094 3.7171 3.7609 4.3355 4.9896 6.0018 6.1402 7.6480 7.8490 8.6551 8.7921 8.9663 9.5212 9.7803 22.2172 22.8401 22.9467 23.4674 23.8662 24.0265 24.7990 24.9220 25.2589 25.4373 25.6720 26.3547 26.7809 27.1816 27.4350 27.8269 28.4883 28.5848 29.0764 29.5381 30.1418 30.8801 31.2088 31.7313 32.1870 32.4814 32.9815 33.3850 33.6630 34.1774 35.0424 36.0775 36.7938 38.1130 38.4985 46.1763 47.1708 47.9549 48.1925 48.2513 48.3300 48.4512 48.5417 48.6161 48.6288 48.7885 48.8310 48.9761 49.0380 49.1928 49.2351 49.3422 49.3763 49.8011 50.2000 51.2459 52.4674 52.9296 53.3685 53.7657 54.0150 54.5368 55.2542 67.2033 68.1429 68.5999 68.6989 69.6663 70.0809 70.4501 73.5627 73.7899 74.1791 74.4795 74.8718 75.2405 76.2863 686.4555 688.6706 692.0172 692.8555 694.4964 695.1504 696.4550 -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 -0.890100 0.462569 0.430063 0.429990 -0.868455 0.422531 -0.884614 0.434582 0.441596 0.441273 -0.881999 0.461680 -0.864870 0.424596 0.458864 -0.883488 0.420691 0.446826 -0.896286 0.441848 0.452703 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 8.8901 0.5374 0.5699 0.5700 8.8685 0.5775 8.8846 0.5654 0.5584 0.5587 8.8820 0.5383 8.8649 0.5754 0.5411 8.8835 0.5793 0.5532 8.8963 0.5582 0.5473 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 -0.8901 0.4626 0.4301 0.4300 -0.8685 0.4225 -0.8846 0.4346 0.4416 0.4413 -0.8820 0.4617 -0.8649 0.4246 0.4589 -0.8835 0.4207 0.4468 -0.8963 0.4418 0.4527 1.6683 0.8129 0.7974 0.7975 1.6531 0.8092 1.6609 0.8254 0.8253 0.8240 1.6718 0.8106 1.6719 0.8004 0.8113 1.6417 0.8049 0.8277 1.6588 0.8172 0.8205 1.6683 0.8129 0.7974 0.7975 1.6531 0.8092 1.6609 0.8254 0.8253 0.8240 1.6718 0.8106 1.6719 0.8004 0.8113 1.6417 0.8049 0.8277 1.6588 0.8172 0.8205 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5960 0.7939 0.1470 0.2122 0.7944 0.7940 0.7054 0.1221 0.7325 0.7045 0.1801 0.1184 0.6330 0.1754 0.8006 0.6643 0.8029 0.6437 0.1482 0.7268 0.6720 0 1 0 2 0 14 1 18 3 10 4 5 4 8 4 9 6 7 6 9 6 17 8 10 10 11 11 12 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.007605920 -533.917691951138 0.22515 0.09997 0.32512 0.45377 -0.01192 0.44185 -0.13200 -0.11883 -0.25082 0.60320 1.53321