Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-2.5528,.2712,-.2711;-3.3379,.6513,-.6661;-2.0894,1.0036,.1864;2.0986,-1.1172,-2.693;-1.1779,2.1308,1.1693;-1.6322,2.3402,1.9871;-.6815,-1.4323,-1.5541;-1.3728,-.7735,-1.3753;-.3888,1.6141,1.4316;-.5484,-1.8248,-.6725;1.6098,-.392,-2.3004;.7175,-.7649,-2.0631;2.622,.7175,-.1686;2.727,1.6352,-.4276;2.2856,.2546,-.9854;-.6722,-1.8714,1.2273;-1.5533,-1.4882,1.2166;-.0882,-1.1335,1.4642;.9046,.4606,1.7521;1.5801,.5487,1.0159;1.4031,.449,2.5719; 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 381.6042653152 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 2.793e-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:-2.5528,.2712,-.2711;-3.3379,.6513,-.6661;-2.0894,1.0036,.1864;2.0986,-1.1172,-2.693;-1.1779,2.1308,1.1693;-1.6322,2.3402,1.9871;-.6815,-1.4323,-1.5541;-1.3728,-.7735,-1.3753;-.3888,1.6141,1.4316;-.5484,-1.8248,-.6725;1.6098,-.392,-2.3004;.7175,-.7649,-2.0631;2.622,.7175,-.1686;2.727,1.6352,-.4276;2.2856,.2546,-.9854;-.6722,-1.8714,1.2273;-1.5533,-1.4882,1.2166;-.0882,-1.1335,1.4642;.9046,.4606,1.7521;1.5801,.5487,1.0159;1.4031,.449,2.5719; -533.96183265 381.60426532 -915.56609796 -1496.57836174 581.01226378 -1064.75781280 530.79598015 2.00596435 35.000001510183 35.000001510183 70.000003020366 -35.083541454308 -3.124422468143 -38.207963922451 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 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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 0.0000 -530.6013 -530.3187 -530.0998 -529.9834 -529.7935 -529.6719 -529.4617 -30.7406 -30.3707 -30.1315 -29.9328 -29.7746 -29.5904 -29.2220 -16.6354 -16.3018 -16.0734 -16.0212 -15.7792 -15.5701 -15.1743 -13.5489 -12.8348 -12.7615 -12.0419 -11.6619 -11.5896 -10.9499 -10.4272 -10.1608 -9.9862 -9.8464 -9.7150 -9.4791 -9.2904 2.6530 3.6767 3.9590 4.3126 4.7104 5.2549 6.4556 7.4558 7.7593 8.5919 8.8713 9.2608 9.9488 10.6586 22.0954 22.6454 22.9397 23.4019 23.7706 24.0128 24.4357 24.9853 25.4022 25.7045 26.1040 26.4884 26.8888 27.0657 27.3737 28.1334 28.2384 28.5058 28.8772 29.2600 29.9177 31.1120 31.3747 31.9623 32.1563 32.5887 33.2350 33.4037 33.7223 33.9044 34.6632 34.9984 36.5414 37.2031 38.7975 46.6225 47.6248 47.9735 48.1308 48.3004 48.4131 48.5835 48.6134 48.7248 48.7523 48.8320 48.9260 49.0848 49.1529 49.1815 49.2839 49.4649 49.6028 49.9973 50.1153 51.0651 52.1256 52.7524 53.1876 53.4203 54.1133 54.8146 55.5049 66.9162 68.2350 68.7735 69.1749 69.4675 69.7953 70.0397 73.7799 73.9744 74.6229 75.1018 75.9245 77.1211 77.8467 687.0281 689.4022 690.5587 693.4150 694.7675 695.6925 696.4213 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 -0.884705 0.418381 0.450927 0.419710 -0.865265 0.416269 -0.897278 0.443669 0.456023 0.441754 -0.884535 0.466572 -0.882598 0.421693 0.468945 -0.863690 0.420478 0.438276 -0.890170 0.476570 0.428975 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 8.8847 0.5816 0.5491 0.5803 8.8653 0.5837 8.8973 0.5563 0.5440 0.5582 8.8845 0.5334 8.8826 0.5783 0.5311 8.8637 0.5795 0.5617 8.8902 0.5234 0.5710 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 -0.8847 0.4184 0.4509 0.4197 -0.8653 0.4163 -0.8973 0.4437 0.4560 0.4418 -0.8845 0.4666 -0.8826 0.4217 0.4689 -0.8637 0.4205 0.4383 -0.8902 0.4766 0.4290 1.6335 0.8062 0.8207 0.8042 1.6591 0.8067 1.6541 0.8205 0.8128 0.8248 1.6498 0.8095 1.6550 0.8022 0.8072 1.6594 0.8159 0.8252 1.6735 0.7982 0.7973 1.6335 0.8062 0.8207 0.8042 1.6591 0.8067 1.6541 0.8205 0.8128 0.8248 1.6498 0.8095 1.6550 0.8022 0.8072 1.6594 0.8159 0.8252 1.6735 0.7982 0.7973 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8049 0.6699 0.1051 0.1492 0.8034 0.8070 0.6745 0.7163 0.7053 0.1863 0.1370 0.1231 0.6226 0.1901 0.8020 0.6170 0.2015 0.7879 0.7171 0.1070 0.5946 0.7946 0 1 0 2 0 7 2 4 3 10 4 5 4 8 6 7 6 9 6 11 8 18 9 15 10 11 10 14 12 13 12 14 12 19 15 16 15 17 17 18 18 19 18 20 -0.006843097 -533.913584934755 -0.25219 0.17663 -0.07556 1.35323 -0.10126 1.25197 1.06657 -0.11246 0.95411 1.57590 4.00561 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-2.5517,.2719,-.2707;-3.3375,.6516,-.6642;-2.0888,1.004,.1874;2.0972,-1.1155,-2.6938;-1.1771,2.1307,1.1679;-1.6305,2.3414,1.9855;-.6799,-1.433,-1.5537;-1.3719,-.7752,-1.3763;-.3882,1.614,1.4306;-.5487,-1.8269,-.6725;1.6096,-.3912,-2.2991;.7176,-.7644,-2.0606;2.6208,.7185,-.1684;2.7285,1.6356,-.4273;2.2854,.2562,-.986;-.6744,-1.8732,1.2261;-1.5552,-1.4887,1.2177;-.0886,-1.1365,1.4647;.9044,.4608,1.7514;1.5806,.5497,1.0155;1.4015,.4492,2.5713; 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 381.6631636723 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 2.787e-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:-2.5517,.2719,-.2707;-3.3375,.6516,-.6642;-2.0888,1.004,.1874;2.0972,-1.1155,-2.6938;-1.1771,2.1307,1.1679;-1.6305,2.3414,1.9855;-.6799,-1.433,-1.5537;-1.3719,-.7752,-1.3763;-.3882,1.614,1.4306;-.5487,-1.8269,-.6725;1.6096,-.3912,-2.2991;.7176,-.7644,-2.0606;2.6208,.7185,-.1684;2.7285,1.6356,-.4273;2.2854,.2562,-.986;-.6744,-1.8732,1.2261;-1.5552,-1.4887,1.2177;-.0886,-1.1365,1.4647;.9044,.4608,1.7514;1.5806,.5497,1.0155;1.4015,.4492,2.5713; -533.96182478 381.66316367 -915.62498845 -1496.70004550 581.07505705 -1064.76052082 530.79869604 2.00595919 35.000000726272 35.000000726272 70.000001452545 -35.083991873838 -3.124497523613 -38.208489397451 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 -530.5940 -530.3149 -530.0973 -529.9748 -529.7881 -529.6767 -529.4609 -30.7392 -30.3706 -30.1308 -29.9299 -29.7727 -29.5886 -29.2220 -16.6361 -16.3011 -16.0761 -16.0175 -15.7790 -15.5660 -15.1780 -13.5480 -12.8344 -12.7598 -12.0380 -11.6594 -11.5891 -10.9449 -10.4237 -10.1574 -9.9849 -9.8419 -9.7126 -9.4800 -9.2898 2.6579 3.6825 3.9652 4.3170 4.7153 5.2551 6.4566 7.4578 7.7630 8.5954 8.8678 9.2712 9.9586 10.6696 22.0924 22.6463 22.9401 23.4002 23.7733 24.0133 24.4415 24.9827 25.4035 25.7017 26.1058 26.4900 26.8912 27.0632 27.3783 28.1364 28.2445 28.5072 28.8753 29.2606 29.9091 31.1216 31.3738 31.9707 32.1654 32.5912 33.2383 33.4124 33.7277 33.9164 34.6696 35.0017 36.5354 37.1965 38.7916 46.6288 47.6277 47.9770 48.1324 48.3018 48.4151 48.5856 48.6166 48.7251 48.7558 48.8353 48.9312 49.0894 49.1563 49.1833 49.2842 49.4649 49.6084 49.9980 50.1223 51.0650 52.1309 52.7542 53.1879 53.4232 54.1171 54.8153 55.4917 66.8901 68.2575 68.7576 69.1970 69.4948 69.8213 70.0652 73.7888 73.9500 74.6214 75.1335 75.9437 77.1541 77.8860 687.0366 689.3979 690.5704 693.4070 694.7759 695.7042 696.4344 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 -0.884884 0.418240 0.450965 0.419735 -0.865298 0.416224 -0.897292 0.443771 0.456068 0.442007 -0.884722 0.466663 -0.882781 0.421727 0.469126 -0.863570 0.420573 0.438194 -0.890307 0.476699 0.428863 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 8.8849 0.5818 0.5490 0.5803 8.8653 0.5838 8.8973 0.5562 0.5439 0.5580 8.8847 0.5333 8.8828 0.5783 0.5309 8.8636 0.5794 0.5618 8.8903 0.5233 0.5711 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 -0.8849 0.4182 0.4510 0.4197 -0.8653 0.4162 -0.8973 0.4438 0.4561 0.4420 -0.8847 0.4667 -0.8828 0.4217 0.4691 -0.8636 0.4206 0.4382 -0.8903 0.4767 0.4289 1.6331 0.8062 0.8207 0.8041 1.6591 0.8068 1.6542 0.8204 0.8128 0.8246 1.6495 0.8094 1.6548 0.8021 0.8070 1.6596 0.8158 0.8252 1.6733 0.7980 0.7974 1.6331 0.8062 0.8207 0.8041 1.6591 0.8068 1.6542 0.8204 0.8128 0.8246 1.6495 0.8094 1.6548 0.8021 0.8070 1.6596 0.8158 0.8252 1.6733 0.7980 0.7974 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.8050 0.6697 0.1048 0.1494 0.8034 0.8070 0.6743 0.7165 0.7051 0.1866 0.1372 0.1231 0.6223 0.1902 0.8019 0.6166 0.2016 0.7878 0.7173 0.1067 0.5943 0.7947 0 1 0 2 0 7 2 4 3 10 4 5 4 8 6 7 6 9 6 11 8 18 9 15 10 11 10 14 12 13 12 14 12 19 15 16 15 17 17 18 18 19 18 20 -0.006843324 -533.913587253348 -0.25111 0.17706 -0.07405 1.35306 -0.10299 1.25008 1.06968 -0.11381 0.95587 1.57539 4.00433 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-2.5517,.2719,-.2707;-3.3375,.6516,-.6642;-2.0888,1.004,.1874;2.0972,-1.1155,-2.6938;-1.1771,2.1307,1.1679;-1.6305,2.3414,1.9855;-.6799,-1.433,-1.5537;-1.3719,-.7752,-1.3763;-.3882,1.614,1.4306;-.5487,-1.8269,-.6725;1.6096,-.3912,-2.2991;.7176,-.7644,-2.0606;2.6208,.7185,-.1684;2.7285,1.6356,-.4273;2.2854,.2562,-.986;-.6744,-1.8732,1.2261;-1.5552,-1.4887,1.2177;-.0886,-1.1365,1.4647;.9044,.4608,1.7514;1.5806,.5497,1.0155;1.4015,.4492,2.5713; 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 381.6631636723 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 2.787e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.013 sec 0 1 pbeh-3c DEFGRID2 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:-2.5517,.2719,-.2707;-3.3375,.6516,-.6642;-2.0888,1.004,.1874;2.0972,-1.1155,-2.6938;-1.1771,2.1307,1.1679;-1.6305,2.3414,1.9855;-.6799,-1.433,-1.5537;-1.3719,-.7752,-1.3763;-.3882,1.614,1.4306;-.5487,-1.8269,-.6725;1.6096,-.3912,-2.2991;.7176,-.7644,-2.0606;2.6208,.7185,-.1684;2.7285,1.6356,-.4273;2.2854,.2562,-.986;-.6744,-1.8732,1.2261;-1.5552,-1.4887,1.2177;-.0886,-1.1365,1.4647;.9044,.4608,1.7514;1.5806,.5497,1.0155;1.4015,.4492,2.5713; -533.96183295 381.66316367 -915.62499662 -1496.70040124 581.07540462 -1064.76103875 530.79920580 2.00595824 35.000000726280 35.000000726280 70.000001452561 -35.084006745069 -3.124498036113 -38.208504781182 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 -530.5940 -530.3160 -530.0990 -529.9753 -529.7893 -529.6743 -529.4626 -30.7393 -30.3709 -30.1311 -29.9298 -29.7726 -29.5883 -29.2223 -16.6361 -16.3012 -16.0765 -16.0176 -15.7792 -15.5652 -15.1783 -13.5481 -12.8346 -12.7600 -12.0379 -11.6596 -11.5888 -10.9452 -10.4235 -10.1577 -9.9853 -9.8420 -9.7130 -9.4795 -9.2900 2.6579 3.6824 3.9651 4.3169 4.7152 5.2553 6.4567 7.4579 7.7631 8.5955 8.8680 9.2712 9.9587 10.6696 22.0925 22.6463 22.9402 23.4004 23.7734 24.0132 24.4414 24.9828 25.4033 25.7016 26.1057 26.4899 26.8912 27.0636 27.3782 28.1364 28.2444 28.5072 28.8753 29.2609 29.9092 31.1216 31.3739 31.9707 32.1653 32.5910 33.2382 33.4121 33.7275 33.9163 34.6697 35.0015 36.5358 37.1965 38.7916 46.6287 47.6279 47.9770 48.1324 48.3018 48.4150 48.5854 48.6165 48.7249 48.7558 48.8351 48.9315 49.0894 49.1561 49.1834 49.2849 49.4647 49.6082 49.9984 50.1220 51.0651 52.1310 52.7542 53.1879 53.4231 54.1170 54.8151 55.4921 66.8904 68.2574 68.7579 69.1968 69.4948 69.8212 70.0651 73.7888 73.9504 74.6214 75.1335 75.9435 77.1541 77.8859 687.0359 689.3982 690.5697 693.4075 694.7754 695.7033 696.4332 -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 -0.884891 0.418242 0.450971 0.419743 -0.865314 0.416229 -0.897321 0.443783 0.456076 0.442016 -0.884738 0.466672 -0.882806 0.421738 0.469137 -0.863542 0.420561 0.438183 -0.890305 0.476703 0.428861 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 8.8849 0.5818 0.5490 0.5803 8.8653 0.5838 8.8973 0.5562 0.5439 0.5580 8.8847 0.5333 8.8828 0.5783 0.5309 8.8635 0.5794 0.5618 8.8903 0.5233 0.5711 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 -0.8849 0.4182 0.4510 0.4197 -0.8653 0.4162 -0.8973 0.4438 0.4561 0.4420 -0.8847 0.4667 -0.8828 0.4217 0.4691 -0.8635 0.4206 0.4382 -0.8903 0.4767 0.4289 1.6331 0.8062 0.8207 0.8041 1.6591 0.8067 1.6541 0.8204 0.8128 0.8246 1.6495 0.8094 1.6548 0.8021 0.8070 1.6596 0.8158 0.8252 1.6733 0.7980 0.7974 1.6331 0.8062 0.8207 0.8041 1.6591 0.8067 1.6541 0.8204 0.8128 0.8246 1.6495 0.8094 1.6548 0.8021 0.8070 1.6596 0.8158 0.8252 1.6733 0.7980 0.7974 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8050 0.6697 0.1048 0.1494 0.8034 0.8070 0.6743 0.7165 0.7051 0.1866 0.1372 0.1231 0.6223 0.1902 0.8019 0.6166 0.2016 0.7878 0.7173 0.1067 0.5943 0.7947 0 1 0 2 0 7 2 4 3 10 4 5 4 8 6 7 6 9 6 11 8 18 9 15 10 11 10 14 12 13 12 14 12 19 15 16 15 17 17 18 18 19 18 20 -0.006843324 -533.913595422903 -0.25111 0.17707 -0.07404 1.35306 -0.10302 1.25004 1.06968 -0.11382 0.95586 1.57536 4.00425