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:-.739,.9453,-1.6895;-.372,1.3895,-.8714;-1.2344,1.6105,-2.1699;3.0757,-.5696,.3184;.1723,-2.0615,1.2376;-.0358,-1.6017,2.0553;-2.124,-.9415,.0912;-1.8013,-.4311,-.6652;.9056,-1.5526,.8531;-1.3947,-1.5507,.3127;2.1573,-.3522,.1484;2.0402,-.3681,-.8316;1.5764,-.2319,-2.462;2.0729,.4167,-2.9634;.6805,.151,-2.3474;-1.4451,.5969,2.1519;-2.1728,1.0044,2.6232;-1.8447,.053,1.4273;.2876,1.8868,.518;1.0774,1.3326,.5893;-.3179,1.5499,1.2142; 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 394.0263904143 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 3.181e-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:-.739,.9453,-1.6895;-.372,1.3895,-.8714;-1.2344,1.6105,-2.1699;3.0757,-.5696,.3184;.1723,-2.0615,1.2376;-.0358,-1.6017,2.0553;-2.124,-.9415,.0912;-1.8013,-.4311,-.6652;.9056,-1.5526,.8531;-1.3947,-1.5507,.3127;2.1573,-.3522,.1484;2.0402,-.3681,-.8316;1.5764,-.2319,-2.462;2.0729,.4167,-2.9634;.6805,.151,-2.3474;-1.4451,.5969,2.1519;-2.1728,1.0044,2.6232;-1.8447,.053,1.4273;.2876,1.8868,.518;1.0774,1.3326,.5893;-.3179,1.5499,1.2142; -533.96751322 394.02639041 -927.99390363 -1521.20567207 593.21176844 -1064.73385175 530.76633854 2.00603123 35.000015976647 35.000015976647 70.000031953293 -35.076745969700 -3.124879676733 -38.201625646434 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 -530.5254 -530.5153 -530.4243 -529.9905 -529.9083 -529.6799 -529.6107 -30.7999 -30.4799 -30.2698 -30.0742 -29.8075 -29.5999 -29.3567 -16.7796 -16.4590 -16.2007 -16.1310 -15.7578 -15.5645 -15.3738 -13.4424 -12.8677 -12.6278 -12.1099 -11.8777 -11.7325 -11.1622 -10.4493 -10.3440 -10.1322 -9.9455 -9.7508 -9.6726 -9.2823 2.5227 3.6518 3.7508 4.3147 5.1155 5.9531 6.1312 7.5629 7.8926 8.6013 8.8161 9.0284 9.5255 9.7376 22.1033 22.8966 23.2034 23.6160 23.7913 24.1594 24.4980 24.9661 25.3345 25.4132 25.9942 26.4363 26.6637 26.8285 27.9206 27.9958 28.4325 28.6525 29.0705 29.5092 30.1409 31.0182 31.1414 31.6174 31.9925 32.5021 32.7238 33.4894 33.5847 34.3152 35.4074 36.1507 36.8284 38.0274 38.4336 46.1545 47.1685 48.0813 48.1668 48.2646 48.3386 48.4590 48.4888 48.6272 48.6582 48.8118 48.8567 49.0768 49.1001 49.2751 49.3257 49.3591 49.5178 49.8552 50.1961 51.2798 52.5049 52.9366 53.4814 53.6064 54.0052 54.5102 55.3920 67.0777 68.0439 68.5055 68.6820 69.5827 70.0057 70.3844 73.3199 73.7215 74.2725 74.5420 74.8608 75.3364 76.1313 686.4798 688.6327 691.8934 692.7069 694.3481 695.1639 696.3888 -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 -0.886874 0.459512 0.427606 0.427301 -0.865223 0.419978 -0.884596 0.435380 0.441207 0.445602 -0.880265 0.460402 -0.861107 0.418736 0.460229 -0.885804 0.421008 0.448155 -0.895078 0.439071 0.454758 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 8.8869 0.5405 0.5724 0.5727 8.8652 0.5800 8.8846 0.5646 0.5588 0.5544 8.8803 0.5396 8.8611 0.5813 0.5398 8.8858 0.5790 0.5518 8.8951 0.5609 0.5452 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 -0.8869 0.4595 0.4276 0.4273 -0.8652 0.4200 -0.8846 0.4354 0.4412 0.4456 -0.8803 0.4604 -0.8611 0.4187 0.4602 -0.8858 0.4210 0.4482 -0.8951 0.4391 0.4548 1.6666 0.8164 0.7992 0.7992 1.6569 0.8130 1.6642 0.8236 0.8245 0.8201 1.6684 0.8121 1.6723 0.8052 0.8088 1.6412 0.8048 0.8269 1.6585 0.8176 0.8188 1.6666 0.8164 0.7992 0.7992 1.6569 0.8130 1.6642 0.8236 0.8245 0.8201 1.6684 0.8121 1.6723 0.8052 0.8088 1.6412 0.8048 0.8269 1.6585 0.8176 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 0.6030 0.7961 0.1396 0.2075 0.7967 0.7930 0.7098 0.1219 0.7338 0.7011 0.1856 0.1142 0.6420 0.1682 0.8046 0.6690 0.8023 0.6369 0.1501 0.7357 0.6688 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 -0.007510054 -533.916043868631 0.75571 0.01332 0.76903 1.45700 -0.16277 1.29423 -0.37199 -0.09234 -0.46433 1.57545 4.00447 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:-.7354,.9486,-1.6945;-.3955,1.3857,-.8593;-1.2364,1.6109,-2.1734;3.0745,-.5733,.3217;.1735,-2.0605,1.2337;-.0335,-1.6066,2.0547;-2.1251,-.9405,.0909;-1.7995,-.4291,-.6635;.9079,-1.5499,.8534;-1.395,-1.5472,.3169;2.1585,-.3508,.1494;2.0417,-.3673,-.8306;1.5791,-.2312,-2.4602;2.0738,.421,-2.9589;.6807,.1468,-2.3499;-1.4443,.5977,2.1511;-2.1715,1.0064,2.6219;-1.8433,.055,1.425;.2926,1.8843,.5153;1.0785,1.3243,.5864;-.3169,1.5512,1.2101; 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 394.0550846317 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 3.183e-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:-.7354,.9486,-1.6945;-.3955,1.3857,-.8593;-1.2364,1.6109,-2.1734;3.0745,-.5733,.3217;.1735,-2.0605,1.2337;-.0335,-1.6066,2.0547;-2.1251,-.9405,.0909;-1.7995,-.4291,-.6635;.9079,-1.5499,.8534;-1.395,-1.5472,.3169;2.1585,-.3508,.1494;2.0417,-.3673,-.8306;1.5791,-.2312,-2.4602;2.0738,.421,-2.9589;.6807,.1468,-2.3499;-1.4443,.5977,2.1511;-2.1715,1.0064,2.6219;-1.8433,.055,1.425;.2926,1.8843,.5153;1.0785,1.3243,.5864;-.3169,1.5512,1.2101; -533.96750163 394.05508463 -928.02258626 -1521.25466043 593.23207416 -1064.73310399 530.76560235 2.00603261 35.000011985538 35.000011985538 70.000023971076 -35.076668531065 -3.124913937212 -38.201582468276 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 -530.5342 -530.5001 -530.4132 -530.0017 -529.9087 -529.6913 -529.6282 -30.7930 -30.4749 -30.2716 -30.0767 -29.8152 -29.6066 -29.3712 -16.7691 -16.4611 -16.1993 -16.1447 -15.7629 -15.5791 -15.3860 -13.4419 -12.8609 -12.6350 -12.1016 -11.8796 -11.7421 -11.1710 -10.4513 -10.3356 -10.1236 -9.9490 -9.7585 -9.6832 -9.3004 2.5254 3.6519 3.7507 4.3223 5.1033 5.9614 6.1215 7.5620 7.8996 8.5982 8.8150 9.0264 9.5424 9.7083 22.0988 22.8887 23.1945 23.6631 23.7907 24.1564 24.4937 24.9514 25.3304 25.3974 25.9675 26.4565 26.6518 26.8317 27.9096 27.9942 28.4339 28.6608 29.0767 29.5167 30.1164 31.0223 31.1388 31.6302 31.9961 32.5091 32.7146 33.5032 33.5708 34.2864 35.4084 36.1844 36.8775 38.0468 38.4038 46.1476 47.1613 48.0796 48.2058 48.2716 48.3390 48.4576 48.4842 48.6396 48.6630 48.7841 48.8503 49.0646 49.1090 49.2669 49.3357 49.3466 49.5007 49.8533 50.1859 51.2804 52.5130 52.9438 53.4715 53.6076 53.9941 54.5123 55.4066 67.0938 68.0056 68.5039 68.6851 69.6162 69.9992 70.4052 73.2754 73.7177 74.2895 74.5248 74.8828 75.3255 76.0988 686.4812 688.6210 691.9087 692.7013 694.3473 695.1918 696.3680 -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 -0.887151 0.459087 0.427469 0.427663 -0.865165 0.420008 -0.884136 0.434528 0.441286 0.445878 -0.880591 0.460966 -0.861214 0.418864 0.460856 -0.885892 0.421097 0.447535 -0.895048 0.439733 0.454226 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 8.8872 0.5409 0.5725 0.5723 8.8652 0.5800 8.8841 0.5655 0.5587 0.5541 8.8806 0.5390 8.8612 0.5811 0.5391 8.8859 0.5789 0.5525 8.8950 0.5603 0.5458 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 -0.8872 0.4591 0.4275 0.4277 -0.8652 0.4200 -0.8841 0.4345 0.4413 0.4459 -0.8806 0.4610 -0.8612 0.4189 0.4609 -0.8859 0.4211 0.4475 -0.8950 0.4397 0.4542 1.6657 0.8168 0.7993 0.7990 1.6572 0.8128 1.6647 0.8245 0.8245 0.8200 1.6688 0.8116 1.6727 0.8051 0.8081 1.6408 0.8047 0.8276 1.6589 0.8174 0.8190 1.6657 0.8168 0.7993 0.7990 1.6572 0.8128 1.6647 0.8245 0.8245 0.8200 1.6688 0.8116 1.6727 0.8051 0.8081 1.6408 0.8047 0.8276 1.6589 0.8174 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 0.6026 0.7961 0.1387 0.2081 0.7963 0.7932 0.7092 0.1225 0.7343 0.7004 0.1860 0.1147 0.6411 0.1686 0.8045 0.6694 0.8022 0.6370 0.1497 0.7345 0.6694 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 -0.007513557 -533.916008865354 0.72209 0.02648 0.74857 1.44215 -0.16358 1.27857 -0.34706 -0.09685 -0.44391 1.54666 3.93131 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:-.7389,.9471,-1.6923;-.3843,1.3879,-.8658;-1.2374,1.6102,-2.1725;3.074,-.5736,.3223;.1734,-2.0602,1.233;-.0324,-1.6075,2.0549;-2.1249,-.9405,.0916;-1.8005,-.43,-.6639;.9075,-1.5494,.8524;-1.3946,-1.5473,.3166;2.1582,-.3508,.1495;2.0416,-.3663,-.8305;1.5781,-.2312,-2.4599;2.0732,.4215,-2.9573;.6799,.1475,-2.3491;-1.4451,.598,2.1514;-2.1722,1.0071,2.6219;-1.844,.0546,1.4259;.2914,1.8838,.5155;1.078,1.3247,.5855;-.3168,1.55,1.2108; 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 394.1022731376 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 3.183e-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:-.7389,.9471,-1.6923;-.3843,1.3879,-.8658;-1.2374,1.6102,-2.1725;3.074,-.5736,.3223;.1734,-2.0602,1.233;-.0324,-1.6075,2.0549;-2.1249,-.9405,.0916;-1.8005,-.43,-.6639;.9075,-1.5494,.8524;-1.3946,-1.5473,.3166;2.1582,-.3508,.1495;2.0416,-.3663,-.8305;1.5781,-.2312,-2.4599;2.0732,.4215,-2.9573;.6799,.1475,-2.3491;-1.4451,.598,2.1514;-2.1722,1.0071,2.6219;-1.844,.0546,1.4259;.2914,1.8838,.5155;1.078,1.3247,.5855;-.3168,1.55,1.2108; -533.96757117 394.10227314 -928.06984431 -1521.35240092 593.28255661 -1064.73423089 530.76665972 2.00603073 35.000013368649 35.000013368649 70.000026737299 -35.076852794436 -3.124950637423 -38.201803431858 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 -530.5342 -530.5037 -530.4241 -529.9914 -529.9068 -529.6880 -529.6150 -30.7990 -30.4776 -30.2734 -30.0739 -29.8111 -29.6038 -29.3611 -16.7771 -16.4661 -16.2016 -16.1376 -15.7604 -15.5752 -15.3778 -13.4422 -12.8642 -12.6297 -12.1067 -11.8772 -11.7383 -11.1649 -10.4526 -10.3400 -10.1316 -9.9438 -9.7528 -9.6764 -9.2912 2.5248 3.6537 3.7518 4.3185 5.1068 5.9642 6.1325 7.5634 7.8936 8.6074 8.8210 9.0318 9.5370 9.7238 22.1075 22.8867 23.1927 23.6442 23.7958 24.1545 24.4913 24.9556 25.3340 25.3998 25.9741 26.4509 26.6584 26.8251 27.9149 27.9984 28.4405 28.6561 29.0823 29.5184 30.1322 31.0230 31.1416 31.6233 31.9949 32.5152 32.7192 33.5040 33.5822 34.2946 35.4048 36.1715 36.8658 38.0420 38.4274 46.1528 47.1621 48.0735 48.1937 48.2707 48.3360 48.4499 48.4902 48.6331 48.6636 48.7974 48.8537 49.0702 49.1044 49.2720 49.3291 49.3488 49.5087 49.8563 50.1904 51.2888 52.5220 52.9382 53.4814 53.6050 53.9977 54.5157 55.4025 67.1039 68.0087 68.5088 68.6976 69.6076 70.0145 70.4024 73.2821 73.7405 74.2890 74.5372 74.8813 75.3452 76.1060 686.4829 688.6260 691.9082 692.7101 694.3515 695.1894 696.3898 -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 -0.887179 0.459265 0.427507 0.427688 -0.865174 0.420011 -0.884494 0.434938 0.441305 0.445813 -0.880478 0.460800 -0.860920 0.418838 0.460513 -0.885972 0.420995 0.447781 -0.895256 0.439563 0.454457 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 8.8872 0.5407 0.5725 0.5723 8.8652 0.5800 8.8845 0.5651 0.5587 0.5542 8.8805 0.5392 8.8609 0.5812 0.5395 8.8860 0.5790 0.5522 8.8953 0.5604 0.5455 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 -0.8872 0.4593 0.4275 0.4277 -0.8652 0.4200 -0.8845 0.4349 0.4413 0.4458 -0.8805 0.4608 -0.8609 0.4188 0.4605 -0.8860 0.4210 0.4478 -0.8953 0.4396 0.4545 1.6659 0.8166 0.7993 0.7989 1.6571 0.8128 1.6644 0.8241 0.8245 0.8200 1.6689 0.8118 1.6729 0.8051 0.8085 1.6407 0.8048 0.8274 1.6586 0.8175 0.8190 1.6659 0.8166 0.7993 0.7989 1.6571 0.8128 1.6644 0.8241 0.8245 0.8200 1.6689 0.8118 1.6729 0.8051 0.8085 1.6407 0.8048 0.8274 1.6586 0.8175 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 0.6026 0.7961 0.1390 0.2080 0.7963 0.7932 0.7092 0.1224 0.7340 0.7005 0.1860 0.1147 0.6412 0.1686 0.8046 0.6694 0.8023 0.6369 0.1499 0.7345 0.6691 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 -0.007514435 -533.916059093479 0.73893 0.02347 0.76240 1.44614 -0.16423 1.28191 -0.35504 -0.09617 -0.45121 1.55824 3.96074 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:-.742,.9452,-1.6917;-.3772,1.3886,-.871;-1.2404,1.6084,-2.1719;3.0729,-.5737,.3242;.174,-2.0607,1.2312;-.0299,-1.6096,2.0546;-2.1234,-.9406,.0939;-1.8031,-.4298,-.6632;.9053,-1.5474,.8481;-1.3917,-1.5475,.3146;2.1573,-.3501,.1501;2.0401,-.3688,-.83;1.5786,-.2303,-2.4588;2.0734,.4256,-2.9527;.6801,.1474,-2.3474;-1.4461,.6,2.1519;-2.1729,1.0109,2.6214;-1.8452,.055,1.4277;.2908,1.8812,.514;1.0786,1.3236,.5834;-.3149,1.5484,1.2117; 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 394.1935166640 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 3.184e-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:-.742,.9452,-1.6917;-.3772,1.3886,-.871;-1.2404,1.6084,-2.1719;3.0729,-.5737,.3242;.174,-2.0607,1.2312;-.0299,-1.6096,2.0546;-2.1234,-.9406,.0939;-1.8031,-.4298,-.6632;.9053,-1.5474,.8481;-1.3917,-1.5475,.3146;2.1573,-.3501,.1501;2.0401,-.3688,-.83;1.5786,-.2303,-2.4588;2.0734,.4256,-2.9527;.6801,.1474,-2.3474;-1.4461,.6,2.1519;-2.1729,1.0109,2.6214;-1.8452,.055,1.4277;.2908,1.8812,.514;1.0786,1.3236,.5834;-.3149,1.5484,1.2117; -533.96761980 394.19351666 -928.16113647 -1521.53897637 593.37783991 -1064.73421412 530.76659431 2.00603095 35.000011338206 35.000011338206 70.000022676411 -35.076903938945 -3.125014606076 -38.201918545021 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 -530.5402 -530.5033 -530.4335 -529.9808 -529.9029 -529.6872 -529.6046 -30.8041 -30.4781 -30.2754 -30.0692 -29.8075 -29.6005 -29.3513 -16.7852 -16.4713 -16.2019 -16.1290 -15.7569 -15.5731 -15.3726 -13.4455 -12.8663 -12.6263 -12.1101 -11.8728 -11.7357 -11.1595 -10.4567 -10.3412 -10.1368 -9.9379 -9.7461 -9.6723 -9.2831 2.5238 3.6562 3.7514 4.3157 5.1073 5.9692 6.1400 7.5618 7.8928 8.6177 8.8236 9.0368 9.5351 9.7361 22.1174 22.8798 23.1816 23.6299 23.8021 24.1458 24.4851 24.9545 25.3399 25.3969 25.9781 26.4471 26.6612 26.8167 27.9171 28.0057 28.4398 28.6562 29.0903 29.5223 30.1445 31.0330 31.1453 31.6253 31.9968 32.5206 32.7219 33.5015 33.5952 34.2989 35.3986 36.1648 36.8562 38.0369 38.4352 46.1575 47.1617 48.0661 48.1888 48.2717 48.3336 48.4442 48.4951 48.6295 48.6667 48.8087 48.8577 49.0755 49.1006 49.2767 49.3281 49.3457 49.5168 49.8542 50.1976 51.2963 52.5183 52.9394 53.4854 53.6004 54.0010 54.5189 55.3932 67.1079 68.0046 68.5172 68.7089 69.5999 70.0238 70.4017 73.2949 73.7386 74.2921 74.5541 74.8691 75.3543 76.1168 686.4864 688.6291 691.9152 692.7190 694.3496 695.1820 696.4024 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 -0.887269 0.459432 0.427501 0.427835 -0.865151 0.420061 -0.884791 0.435074 0.441275 0.445765 -0.880503 0.460870 -0.860732 0.418899 0.460310 -0.886091 0.420841 0.448078 -0.895615 0.439561 0.454650 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 8.8873 0.5406 0.5725 0.5722 8.8652 0.5799 8.8848 0.5649 0.5587 0.5542 8.8805 0.5391 8.8607 0.5811 0.5397 8.8861 0.5792 0.5519 8.8956 0.5604 0.5453 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 -0.8873 0.4594 0.4275 0.4278 -0.8652 0.4201 -0.8848 0.4351 0.4413 0.4458 -0.8805 0.4609 -0.8607 0.4189 0.4603 -0.8861 0.4208 0.4481 -0.8956 0.4396 0.4547 1.6660 0.8164 0.7993 0.7989 1.6572 0.8126 1.6640 0.8239 0.8245 0.8200 1.6691 0.8116 1.6732 0.8051 0.8088 1.6404 0.8049 0.8270 1.6581 0.8175 0.8189 1.6660 0.8164 0.7993 0.7989 1.6572 0.8126 1.6640 0.8239 0.8245 0.8200 1.6691 0.8116 1.6732 0.8051 0.8088 1.6404 0.8049 0.8270 1.6581 0.8175 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 0.6024 0.7961 0.1392 0.2079 0.7961 0.7934 0.7089 0.1226 0.7339 0.7004 0.1858 0.1150 0.6410 0.1687 0.8045 0.6695 0.8024 0.6368 0.1500 0.7343 0.6689 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 -0.007517827 -533.916067352134 0.74665 0.02372 0.77038 1.44948 -0.16530 1.28419 -0.35939 -0.09587 -0.45525 1.56521 3.97844 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:-.7427,.9447,-1.6918;-.3783,1.3879,-.8708;-1.2412,1.6078,-2.1722;3.0722,-.5741,.3259;.1741,-2.0609,1.2285;-.0302,-1.6128,2.0534;-2.1243,-.9397,.0942;-1.8019,-.4299,-.6627;.9074,-1.5478,.8491;-1.3933,-1.5463,.3179;2.1567,-.352,.15;2.0429,-.3637,-.8306;1.5784,-.2301,-2.4582;2.0735,.4266,-2.9507;.6798,.1474,-2.3477;-1.4459,.6009,2.1521;-2.1728,1.0126,2.6206;-1.8446,.0551,1.4282;.2916,1.8804,.5128;1.0785,1.3212,.5825;-.3155,1.5483,1.2097; 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 394.2317954396 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 3.182e-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 0.010 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:-.7427,.9447,-1.6918;-.3783,1.3879,-.8708;-1.2412,1.6078,-2.1722;3.0722,-.5741,.3259;.1741,-2.0609,1.2285;-.0302,-1.6128,2.0534;-2.1243,-.9397,.0942;-1.8019,-.4299,-.6627;.9074,-1.5478,.8491;-1.3933,-1.5463,.3179;2.1567,-.352,.15;2.0429,-.3637,-.8306;1.5784,-.2301,-2.4582;2.0735,.4266,-2.9507;.6798,.1474,-2.3477;-1.4459,.6009,2.1521;-2.1728,1.0126,2.6206;-1.8446,.0551,1.4282;.2916,1.8804,.5128;1.0785,1.3212,.5825;-.3155,1.5483,1.2097; -533.96764463 394.23179544 -928.19944007 -1521.61525111 593.41581104 -1064.73520964 530.76756501 2.00602915 35.000012760291 35.000012760291 70.000025520583 -35.076999741354 -3.125054041806 -38.202053783159 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 -530.5411 -530.5025 -530.4375 -529.9798 -529.9050 -529.6874 -529.6020 -30.8065 -30.4789 -30.2771 -30.0689 -29.8076 -29.6009 -29.3494 -16.7847 -16.4738 -16.2037 -16.1301 -15.7582 -15.5760 -15.3691 -13.4442 -12.8681 -12.6263 -12.1119 -11.8734 -11.7345 -11.1589 -10.4551 -10.3428 -10.1413 -9.9369 -9.7467 -9.6704 -9.2831 2.5246 3.6557 3.7514 4.3149 5.1052 5.9688 6.1453 7.5673 7.8930 8.6216 8.8311 9.0400 9.5391 9.7378 22.1135 22.8763 23.1825 23.6314 23.8026 24.1480 24.4841 24.9561 25.3380 25.3945 25.9696 26.4478 26.6632 26.8150 27.9182 28.0078 28.4465 28.6545 29.0908 29.5271 30.1473 31.0293 31.1467 31.6283 31.9977 32.5280 32.7190 33.5036 33.5985 34.2931 35.3976 36.1703 36.8660 38.0398 38.4478 46.1608 47.1614 48.0619 48.1905 48.2720 48.3306 48.4378 48.4968 48.6286 48.6676 48.8070 48.8573 49.0739 49.1022 49.2771 49.3285 49.3470 49.5158 49.8574 50.1956 51.2975 52.5276 52.9352 53.4834 53.6050 53.9996 54.5218 55.3996 67.1333 68.0072 68.5187 68.7211 69.6014 70.0315 70.4037 73.2720 73.7734 74.2936 74.5482 74.8992 75.3655 76.1209 686.4872 688.6290 691.9254 692.7270 694.3678 695.1918 696.4112 -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 -0.887262 0.459396 0.427502 0.427830 -0.865223 0.419916 -0.884966 0.435140 0.441602 0.445838 -0.880467 0.460822 -0.860438 0.418817 0.460350 -0.886097 0.420836 0.447929 -0.895660 0.439492 0.454646 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 8.8873 0.5406 0.5725 0.5722 8.8652 0.5801 8.8850 0.5649 0.5584 0.5542 8.8805 0.5392 8.8604 0.5812 0.5396 8.8861 0.5792 0.5521 8.8957 0.5605 0.5454 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 -0.8873 0.4594 0.4275 0.4278 -0.8652 0.4199 -0.8850 0.4351 0.4416 0.4458 -0.8805 0.4608 -0.8604 0.4188 0.4604 -0.8861 0.4208 0.4479 -0.8957 0.4395 0.4546 1.6659 0.8164 0.7993 0.7988 1.6572 0.8126 1.6639 0.8239 0.8243 0.8200 1.6692 0.8117 1.6737 0.8051 0.8088 1.6403 0.8049 0.8272 1.6580 0.8176 0.8190 1.6659 0.8164 0.7993 0.7988 1.6572 0.8126 1.6639 0.8239 0.8243 0.8200 1.6692 0.8117 1.6737 0.8051 0.8088 1.6403 0.8049 0.8272 1.6580 0.8176 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 0.6023 0.7961 0.1392 0.2080 0.7961 0.7936 0.7085 0.1227 0.7338 0.7001 0.1860 0.1151 0.6406 0.1691 0.8046 0.6695 0.8024 0.6367 0.1501 0.7342 0.6688 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 -0.007518843 -533.916067576650 0.75002 0.02466 0.77469 1.45289 -0.16659 1.28631 -0.35183 -0.09837 -0.45020 1.56761 3.98455 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:-.7427,.9447,-1.6918;-.3783,1.3879,-.8708;-1.2412,1.6078,-2.1722;3.0722,-.5741,.3259;.1741,-2.0609,1.2285;-.0302,-1.6128,2.0534;-2.1243,-.9397,.0942;-1.8019,-.4299,-.6627;.9074,-1.5478,.8491;-1.3933,-1.5463,.3179;2.1567,-.352,.15;2.0429,-.3637,-.8306;1.5784,-.2301,-2.4582;2.0735,.4266,-2.9507;.6798,.1474,-2.3477;-1.4459,.6009,2.1521;-2.1728,1.0126,2.6206;-1.8446,.0551,1.4282;.2916,1.8804,.5128;1.0785,1.3212,.5825;-.3155,1.5483,1.2097; 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 394.2317954396 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 3.182e-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 0.014 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:-.7427,.9447,-1.6918;-.3783,1.3879,-.8708;-1.2412,1.6078,-2.1722;3.0722,-.5741,.3259;.1741,-2.0609,1.2285;-.0302,-1.6128,2.0534;-2.1243,-.9397,.0942;-1.8019,-.4299,-.6627;.9074,-1.5478,.8491;-1.3933,-1.5463,.3179;2.1567,-.352,.15;2.0429,-.3637,-.8306;1.5784,-.2301,-2.4582;2.0735,.4266,-2.9507;.6798,.1474,-2.3477;-1.4459,.6009,2.1521;-2.1728,1.0126,2.6206;-1.8446,.0551,1.4282;.2916,1.8804,.5128;1.0785,1.3212,.5825;-.3155,1.5483,1.2097; -533.96764130 394.23179544 -928.19943674 -1521.61501507 593.41557833 -1064.73500914 530.76736784 2.00602952 35.000012760818 35.000012760818 70.000025521636 -35.076993825578 -3.125053819675 -38.202047645253 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 -530.5412 -530.5023 -530.4363 -529.9790 -529.9060 -529.6868 -529.6018 -30.8063 -30.4788 -30.2769 -30.0688 -29.8076 -29.6008 -29.3493 -16.7846 -16.4737 -16.2035 -16.1300 -15.7583 -15.5758 -15.3690 -13.4441 -12.8680 -12.6261 -12.1116 -11.8733 -11.7344 -11.1588 -10.4549 -10.3426 -10.1408 -9.9369 -9.7468 -9.6703 -9.2829 2.5246 3.6557 3.7514 4.3149 5.1051 5.9688 6.1454 7.5675 7.8932 8.6216 8.8313 9.0402 9.5392 9.7378 22.1136 22.8763 23.1826 23.6314 23.8027 24.1481 24.4842 24.9562 25.3381 25.3945 25.9698 26.4478 26.6632 26.8151 27.9183 28.0079 28.4466 28.6544 29.0909 29.5272 30.1475 31.0294 31.1469 31.6285 31.9979 32.5281 32.7191 33.5037 33.5986 34.2932 35.3977 36.1704 36.8660 38.0399 38.4479 46.1609 47.1616 48.0621 48.1907 48.2722 48.3308 48.4380 48.4968 48.6288 48.6677 48.8070 48.8574 49.0741 49.1023 49.2772 49.3285 49.3471 49.5159 49.8574 50.1956 51.2977 52.5278 52.9353 53.4836 53.6051 53.9998 54.5218 55.3998 67.1335 68.0074 68.5186 68.7212 69.6015 70.0316 70.4038 73.2723 73.7735 74.2936 74.5482 74.8993 75.3656 76.1209 686.4875 688.6293 691.9261 692.7270 694.3681 695.1921 696.4111 -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 -0.887258 0.459396 0.427500 0.427830 -0.865216 0.419908 -0.884968 0.435141 0.441604 0.445837 -0.880470 0.460822 -0.860423 0.418808 0.460347 -0.886084 0.420832 0.447922 -0.895674 0.439498 0.454649 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 8.8873 0.5406 0.5725 0.5722 8.8652 0.5801 8.8850 0.5649 0.5584 0.5542 8.8805 0.5392 8.8604 0.5812 0.5397 8.8861 0.5792 0.5521 8.8957 0.5605 0.5454 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 -0.8873 0.4594 0.4275 0.4278 -0.8652 0.4199 -0.8850 0.4351 0.4416 0.4458 -0.8805 0.4608 -0.8604 0.4188 0.4603 -0.8861 0.4208 0.4479 -0.8957 0.4395 0.4546 1.6660 0.8164 0.7993 0.7988 1.6572 0.8126 1.6639 0.8239 0.8243 0.8200 1.6692 0.8117 1.6737 0.8051 0.8088 1.6403 0.8049 0.8272 1.6580 0.8176 0.8190 1.6660 0.8164 0.7993 0.7988 1.6572 0.8126 1.6639 0.8239 0.8243 0.8200 1.6692 0.8117 1.6737 0.8051 0.8088 1.6403 0.8049 0.8272 1.6580 0.8176 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 0.6023 0.7961 0.1392 0.2080 0.7961 0.7936 0.7085 0.1228 0.7338 0.7001 0.1860 0.1151 0.6406 0.1691 0.8046 0.6695 0.8024 0.6367 0.1502 0.7342 0.6688 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 -0.007518843 -533.916064243814 0.75002 0.02465 0.77467 1.45289 -0.16666 1.28623 -0.35183 -0.09845 -0.45028 1.56756 3.98442