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:.1918,2.3531,-1.5907;.9101,1.9151,-1.053;.3105,3.2967,-1.473;-.8812,1.1953,2.5985;-1.7632,1.0814,-.4744;-2.6361,1.3691,-.7462;-.3059,-2.1225,1.6842;-.7852,-2.5966,2.3662;-1.0923,1.6323,-.9725;-.3709,-1.1778,1.908;-.5768,.6309,1.8857;-1.1234,.8423,1.0962;-.9181,-1.7231,-1.0847;-1.2699,-.824,-1.0456;-.9408,-2.0339,-.1673;1.8076,-1.4682,-.7082;1.8262,-2.0034,.0909;.8911,-1.576,-1.0385;1.8275,1.1226,.0427;1.9375,.1929,-.2692;1.2771,1.0446,.831; 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 392.9975488778 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 2.987e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.005 sec Total time needed 0.011 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:.1918,2.3531,-1.5907;.9101,1.9151,-1.053;.3105,3.2967,-1.473;-.8812,1.1953,2.5985;-1.7632,1.0814,-.4744;-2.6361,1.3691,-.7462;-.3059,-2.1225,1.6842;-.7852,-2.5966,2.3662;-1.0923,1.6323,-.9725;-.3709,-1.1778,1.908;-.5768,.6309,1.8857;-1.1234,.8423,1.0962;-.9181,-1.7231,-1.0847;-1.2699,-.824,-1.0456;-.9408,-2.0339,-.1673;1.8076,-1.4682,-.7082;1.8262,-2.0034,.0909;.8911,-1.576,-1.0385;1.8275,1.1226,.0427;1.9375,.1929,-.2692;1.2771,1.0446,.831; -533.96247447 392.99754888 -926.96002334 -1519.24293287 592.28290953 -1064.72902845 530.76655398 2.00602133 34.999989983959 34.999989983959 69.999979967917 -35.077492818882 -3.123863810025 -38.201356628908 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 -530.7839 -530.6497 -530.1891 -530.0606 -529.6042 -529.5757 -529.4941 -30.9290 -30.5372 -30.1712 -30.0464 -29.7730 -29.4355 -29.2096 -17.0499 -16.6623 -16.2346 -15.9158 -15.4842 -15.4452 -15.2630 -13.5738 -12.7476 -12.4691 -12.1893 -11.8474 -11.6690 -11.0962 -10.6017 -10.5017 -10.0099 -9.9649 -9.4920 -9.4141 -9.1950 2.3735 3.5232 3.9259 4.2553 4.8737 5.9315 6.0742 7.5025 7.9344 8.5349 8.7216 8.9752 9.6059 10.1814 22.1813 22.4946 22.9992 23.3452 23.7971 24.0981 24.7364 25.0440 25.2656 25.7570 26.0155 26.1630 27.0001 27.1820 27.5915 27.9029 28.1178 28.5369 28.7671 29.5114 29.9510 30.6758 31.3416 31.6802 32.2664 32.3835 32.5018 33.6456 33.7832 34.3119 35.6178 36.3520 37.2393 37.7795 38.4142 46.4415 47.3887 47.9813 48.0580 48.1818 48.3506 48.4506 48.5569 48.6225 48.8470 48.8931 48.9704 49.0484 49.1702 49.3325 49.4258 49.5951 49.7856 49.9597 50.3732 51.4788 51.9260 52.9554 53.4122 53.7825 54.3385 54.5805 55.1622 66.8416 67.8603 68.4441 69.1202 69.5284 69.8018 70.2407 73.1053 73.6825 74.1848 74.7346 75.1011 75.6652 76.7594 686.6551 689.0446 691.1999 692.6299 694.4355 694.9095 696.3124 -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 -0.877228 0.465480 0.418379 0.426851 -0.890509 0.430093 -0.871183 0.417110 0.470390 0.449201 -0.877362 0.462969 -0.876360 0.429279 0.430795 -0.867124 0.422287 0.449691 -0.894762 0.459618 0.422385 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 8.8772 0.5345 0.5816 0.5731 8.8905 0.5699 8.8712 0.5829 0.5296 0.5508 8.8774 0.5370 8.8764 0.5707 0.5692 8.8671 0.5777 0.5503 8.8948 0.5404 0.5776 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 -0.8772 0.4655 0.4184 0.4269 -0.8905 0.4301 -0.8712 0.4171 0.4704 0.4492 -0.8774 0.4630 -0.8764 0.4293 0.4308 -0.8671 0.4223 0.4497 -0.8948 0.4596 0.4224 1.6570 0.8089 0.8058 0.7999 1.6625 0.7977 1.6432 0.8073 0.8037 0.8166 1.6642 0.8077 1.6569 0.8277 0.8296 1.6714 0.8098 0.8227 1.6504 0.8155 0.8286 1.6570 0.8089 0.8058 0.7999 1.6625 0.7977 1.6432 0.8073 0.8037 0.8166 1.6642 0.8077 1.6569 0.8277 0.8296 1.6714 0.8098 0.8227 1.6504 0.8155 0.8286 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6187 0.8041 0.2002 0.1909 0.7975 0.7935 0.5996 0.1496 0.8063 0.6956 0.1003 0.1174 0.6513 0.7432 0.7287 0.1458 0.7932 0.6783 0.1620 0.6549 0.7581 0 1 0 2 0 8 1 18 3 10 4 5 4 8 4 11 6 7 6 9 6 14 9 10 10 11 12 13 12 14 12 17 15 16 15 17 15 19 18 19 18 20 -0.007434442 -533.912743685193 -2.05842 0.22684 -1.83158 1.27244 -0.04961 1.22283 2.17751 -0.28564 1.89187 2.90330 7.37961 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:.1933,2.3511,-1.5909;.9112,1.9171,-1.0498;.3099,3.2953,-1.4758;-.8827,1.1951,2.5964;-1.763,1.0795,-.4764;-2.6359,1.3686,-.7458;-.3034,-2.1214,1.6877;-.7888,-2.5939,2.3646;-1.0926,1.6386,-.9659;-.3752,-1.1761,1.9076;-.5747,.6331,1.8842;-1.1261,.8366,1.0959;-.9189,-1.7276,-1.0835;-1.2699,-.8282,-1.0453;-.9389,-2.0357,-.165;1.8081,-1.4683,-.7126;1.824,-2.0008,.0869;.8901,-1.5705,-1.0398;1.8299,1.1219,.0437;1.939,.1922,-.2683;1.2797,1.0441,.8319; 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 392.9460899623 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 2.993e-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:.1933,2.3511,-1.5909;.9112,1.9171,-1.0498;.3099,3.2953,-1.4758;-.8827,1.1951,2.5964;-1.763,1.0795,-.4764;-2.6359,1.3686,-.7458;-.3034,-2.1214,1.6877;-.7888,-2.5939,2.3646;-1.0926,1.6386,-.9659;-.3752,-1.1761,1.9076;-.5747,.6331,1.8842;-1.1261,.8366,1.0959;-.9189,-1.7276,-1.0835;-1.2699,-.8282,-1.0453;-.9389,-2.0357,-.165;1.8081,-1.4683,-.7126;1.824,-2.0008,.0869;.8901,-1.5705,-1.0398;1.8299,1.1219,.0437;1.939,.1922,-.2683;1.2797,1.0441,.8319; -533.96244041 392.94608996 -926.90853037 -1519.12554774 592.21701737 -1064.73770477 530.77526435 2.00600476 34.999990562912 34.999990562912 69.999981125823 -35.078418635348 -3.123892368099 -38.202311003448 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 -530.7955 -530.6533 -530.1947 -530.0640 -529.6043 -529.5764 -529.4980 -30.9402 -30.5463 -30.1856 -30.0518 -29.7824 -29.4411 -29.2174 -17.0610 -16.6680 -16.2432 -15.9199 -15.4855 -15.4457 -15.2681 -13.5777 -12.7503 -12.4744 -12.1970 -11.8540 -11.6758 -11.1081 -10.6122 -10.5018 -10.0174 -9.9723 -9.4940 -9.4140 -9.2031 2.3699 3.5232 3.9268 4.2526 4.8814 5.9286 6.0816 7.4977 7.9275 8.5337 8.7104 8.9717 9.5932 10.1793 22.1697 22.5041 23.0000 23.3540 23.7926 24.1023 24.7316 25.0423 25.2599 25.7646 26.0336 26.1685 27.0099 27.1859 27.5907 27.9106 28.1123 28.5519 28.7668 29.5012 29.9403 30.6566 31.3110 31.6969 32.2626 32.3670 32.4886 33.6406 33.7509 34.3110 35.6346 36.3678 37.2208 37.8018 38.4217 46.4483 47.3875 47.9735 48.0470 48.1720 48.3417 48.4348 48.5470 48.6221 48.8382 48.8811 48.9625 49.0461 49.1661 49.3271 49.4218 49.5885 49.7838 49.9640 50.3664 51.4647 51.9038 52.9461 53.4073 53.7723 54.3424 54.5829 55.1678 66.8509 67.8662 68.4610 69.1379 69.5386 69.8144 70.2453 73.1217 73.7006 74.1584 74.7341 75.0706 75.6542 76.7698 686.6478 689.0424 691.1999 692.6333 694.4259 694.9224 696.3222 -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 -0.876587 0.465364 0.418142 0.427055 -0.890352 0.430022 -0.871108 0.417256 0.469937 0.448860 -0.877235 0.462719 -0.875914 0.429345 0.430336 -0.866900 0.422365 0.449407 -0.894663 0.459390 0.422563 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 8.8766 0.5346 0.5819 0.5729 8.8904 0.5700 8.8711 0.5827 0.5301 0.5511 8.8772 0.5373 8.8759 0.5707 0.5697 8.8669 0.5776 0.5506 8.8947 0.5406 0.5774 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 -0.8766 0.4654 0.4181 0.4271 -0.8904 0.4300 -0.8711 0.4173 0.4699 0.4489 -0.8772 0.4627 -0.8759 0.4293 0.4303 -0.8669 0.4224 0.4494 -0.8947 0.4594 0.4226 1.6578 0.8091 0.8059 0.7997 1.6623 0.7977 1.6433 0.8072 0.8042 0.8170 1.6645 0.8079 1.6574 0.8275 0.8301 1.6717 0.8096 0.8230 1.6505 0.8157 0.8283 1.6578 0.8091 0.8059 0.7997 1.6623 0.7977 1.6433 0.8072 0.8042 0.8170 1.6645 0.8079 1.6574 0.8275 0.8301 1.6717 0.8096 0.8230 1.6505 0.8157 0.8283 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.6189 0.8043 0.2008 0.1909 0.7974 0.7936 0.5996 0.1498 0.8062 0.6956 0.1005 0.1178 0.6514 0.7434 0.7289 0.1459 0.7932 0.6786 0.1622 0.6550 0.7581 0 1 0 2 0 8 1 18 3 10 4 5 4 8 4 11 6 7 6 9 6 14 9 10 10 11 12 13 12 14 12 17 15 16 15 17 15 19 18 19 18 20 -0.007433452 -533.912751794454 -2.07983 0.23036 -1.84947 1.28696 -0.05134 1.23562 2.18342 -0.28690 1.89652 2.92303 7.42975 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:.1938,2.351,-1.5883;.9123,1.9167,-1.0486;.3093,3.2951,-1.4712;-.8838,1.194,2.5974;-1.7643,1.0808,-.4747;-2.6365,1.3698,-.7459;-.3047,-2.1197,1.6896;-.7941,-2.5899,2.3641;-1.0922,1.6294,-.9736;-.3733,-1.1742,1.9097;-.5772,.6323,1.8851;-1.1251,.8403,1.0958;-.9193,-1.7309,-1.0827;-1.2715,-.8321,-1.0444;-.9373,-2.0382,-.1638;1.8073,-1.4657,-.7164;1.8235,-1.9988,.0818;.8901,-1.5709,-1.0438;1.8334,1.1231,.0452;1.941,.1942,-.2691;1.284,1.0442,.8337; 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 392.8578324843 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 2.989e-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:.1938,2.351,-1.5883;.9123,1.9167,-1.0486;.3093,3.2951,-1.4712;-.8838,1.194,2.5974;-1.7643,1.0808,-.4747;-2.6365,1.3698,-.7459;-.3047,-2.1197,1.6896;-.7941,-2.5899,2.3641;-1.0922,1.6294,-.9736;-.3733,-1.1742,1.9097;-.5772,.6323,1.8851;-1.1251,.8403,1.0958;-.9193,-1.7309,-1.0827;-1.2715,-.8321,-1.0444;-.9373,-2.0382,-.1638;1.8073,-1.4657,-.7164;1.8235,-1.9988,.0818;.8901,-1.5709,-1.0438;1.8334,1.1231,.0452;1.941,.1942,-.2691;1.284,1.0442,.8337; -533.96236279 392.85783248 -926.82019528 -1518.94363686 592.12344158 -1064.74191889 530.77955610 2.00599648 34.999994680186 34.999994680186 69.999989360373 -35.079147068246 -3.123899721670 -38.203046789916 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 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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 0.0000 -530.7840 -530.6500 -530.1848 -530.0647 -529.6095 -529.5784 -529.5045 -30.9373 -30.5444 -30.1848 -30.0536 -29.7903 -29.4461 -29.2263 -17.0600 -16.6691 -16.2439 -15.9216 -15.4897 -15.4485 -15.2758 -13.5761 -12.7524 -12.4713 -12.1944 -11.8587 -11.6781 -11.1133 -10.6084 -10.5044 -10.0123 -9.9682 -9.4993 -9.4200 -9.2075 2.3736 3.5276 3.9338 4.2530 4.8813 5.9200 6.0762 7.5079 7.9297 8.5259 8.7140 8.9747 9.5978 10.1746 22.1780 22.4951 22.9974 23.3568 23.8003 24.0971 24.7372 25.0457 25.2587 25.7659 26.0275 26.1800 27.0060 27.1881 27.5899 27.9045 28.1111 28.5328 28.7530 29.5020 29.9329 30.6755 31.3166 31.6894 32.2622 32.3723 32.5002 33.6537 33.7511 34.3053 35.6289 36.3647 37.2306 37.8013 38.4134 46.4507 47.3904 47.9754 48.0542 48.1762 48.3447 48.4420 48.5522 48.6166 48.8354 48.8788 48.9589 49.0412 49.1637 49.3231 49.4153 49.5811 49.7749 49.9575 50.3565 51.4565 51.8965 52.9331 53.4042 53.7843 54.3278 54.5831 55.1561 66.8414 67.8565 68.4935 69.1333 69.5501 69.8195 70.2575 73.1419 73.6999 74.2025 74.7310 75.0987 75.6519 76.7621 686.6616 689.0308 691.2191 692.6277 694.4289 694.9077 696.2981 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 -0.877123 0.465316 0.418378 0.427012 -0.890649 0.430078 -0.871286 0.417228 0.470457 0.449037 -0.877511 0.462947 -0.875864 0.428956 0.430537 -0.866816 0.422372 0.449382 -0.894301 0.459417 0.422436 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 8.8771 0.5347 0.5816 0.5730 8.8906 0.5699 8.8713 0.5828 0.5295 0.5510 8.8775 0.5371 8.8759 0.5710 0.5695 8.8668 0.5776 0.5506 8.8943 0.5406 0.5776 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 -0.8771 0.4653 0.4184 0.4270 -0.8906 0.4301 -0.8713 0.4172 0.4705 0.4490 -0.8775 0.4629 -0.8759 0.4290 0.4305 -0.8668 0.4224 0.4494 -0.8943 0.4594 0.4224 1.6570 0.8091 0.8058 0.7997 1.6621 0.7977 1.6432 0.8072 0.8037 0.8169 1.6641 0.8078 1.6573 0.8277 0.8300 1.6718 0.8095 0.8230 1.6509 0.8156 0.8283 1.6570 0.8091 0.8058 0.7997 1.6621 0.7977 1.6432 0.8072 0.8037 0.8169 1.6641 0.8078 1.6573 0.8277 0.8300 1.6718 0.8095 0.8230 1.6509 0.8156 0.8283 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.6191 0.8041 0.1999 0.1908 0.7974 0.7935 0.5999 0.1498 0.8063 0.6954 0.1008 0.1181 0.6513 0.7440 0.7286 0.1457 0.7933 0.6789 0.1619 0.6552 0.7586 0 1 0 2 0 8 1 18 3 10 4 5 4 8 4 11 6 7 6 9 6 14 9 10 10 11 12 13 12 14 12 17 15 16 15 17 15 19 18 19 18 20 -0.007428824 -533.912761638761 -2.07374 0.22959 -1.84415 1.28002 -0.04903 1.23100 2.16948 -0.28484 1.88464 2.91001 7.39665 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:.1944,2.3499,-1.5871;.9133,1.9158,-1.0481;.3098,3.294,-1.4701;-.8857,1.1934,2.5977;-1.7645,1.0777,-.4765;-2.6367,1.3686,-.7457;-.3058,-2.1176,1.6906;-.7995,-2.5867,2.3635;-1.0924,1.6318,-.9691;-.3723,-1.1719,1.9106;-.5791,.6319,1.8849;-1.1243,.8427,1.0945;-.9196,-1.7339,-1.0816;-1.2749,-.8363,-1.0441;-.9355,-2.0399,-.1623;1.8066,-1.4628,-.7194;1.8254,-1.9987,.0774;.8902,-1.5729,-1.0477;1.8361,1.1247,.0469;1.9427,.1966,-.27;1.2869,1.0444,.8354; 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 392.8253368039 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 2.991e-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 0.018 sec Total time needed 0.023 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:.1944,2.3499,-1.5871;.9133,1.9158,-1.0481;.3098,3.294,-1.4701;-.8857,1.1934,2.5977;-1.7645,1.0777,-.4765;-2.6367,1.3686,-.7457;-.3058,-2.1176,1.6906;-.7995,-2.5867,2.3635;-1.0924,1.6318,-.9691;-.3723,-1.1719,1.9106;-.5791,.6319,1.8849;-1.1243,.8427,1.0945;-.9196,-1.7339,-1.0816;-1.2749,-.8363,-1.0441;-.9355,-2.0399,-.1623;1.8066,-1.4628,-.7194;1.8254,-1.9987,.0774;.8902,-1.5729,-1.0477;1.8361,1.1247,.0469;1.9427,.1966,-.27;1.2869,1.0444,.8354; -533.96235291 392.82533680 -926.78768971 -1518.88486558 592.09717587 -1064.73968852 530.77733561 2.00600067 34.999999924238 34.999999924238 69.999999848475 -35.078870744002 -3.123869363696 -38.202740107698 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 -530.7821 -530.6486 -530.1775 -530.0677 -529.6098 -529.5794 -529.4958 -30.9354 -30.5428 -30.1751 -30.0541 -29.7865 -29.4421 -29.2237 -17.0590 -16.6641 -16.2365 -15.9236 -15.4893 -15.4428 -15.2725 -13.5706 -12.7521 -12.4729 -12.1860 -11.8604 -11.6745 -11.1085 -10.6046 -10.5030 -10.0064 -9.9697 -9.4999 -9.4193 -9.2005 2.3750 3.5285 3.9329 4.2511 4.8764 5.9266 6.0676 7.5152 7.9325 8.5246 8.7232 8.9743 9.5960 10.1733 22.1742 22.4930 22.9986 23.3608 23.7979 24.0961 24.7343 25.0446 25.2623 25.7641 26.0251 26.1750 27.0145 27.1920 27.5883 27.9005 28.1160 28.5266 28.7559 29.5043 29.9358 30.6931 31.3187 31.6799 32.2688 32.3596 32.4946 33.6513 33.7551 34.2932 35.6347 36.3556 37.2152 37.8070 38.4043 46.4533 47.3957 47.9790 48.0495 48.1822 48.3430 48.4456 48.5558 48.6160 48.8388 48.8784 48.9633 49.0405 49.1666 49.3238 49.4203 49.5831 49.7765 49.9572 50.3536 51.4526 51.9010 52.9276 53.4051 53.7845 54.3313 54.5880 55.1580 66.8378 67.8596 68.4986 69.1230 69.5432 69.8203 70.2497 73.1432 73.7001 74.2302 74.7241 75.0792 75.6550 76.7565 686.6599 689.0268 691.2334 692.6302 694.4423 694.8947 696.2939 -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 -0.876874 0.465248 0.418305 0.426909 -0.890321 0.429994 -0.871258 0.417020 0.470202 0.449224 -0.877552 0.462833 -0.876276 0.429162 0.430529 -0.866879 0.422287 0.449600 -0.894068 0.459602 0.422311 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 8.8769 0.5348 0.5817 0.5731 8.8903 0.5700 8.8713 0.5830 0.5298 0.5508 8.8776 0.5372 8.8763 0.5708 0.5695 8.8669 0.5777 0.5504 8.8941 0.5404 0.5777 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 -0.8769 0.4652 0.4183 0.4269 -0.8903 0.4300 -0.8713 0.4170 0.4702 0.4492 -0.8776 0.4628 -0.8763 0.4292 0.4305 -0.8669 0.4223 0.4496 -0.8941 0.4596 0.4223 1.6573 0.8093 0.8058 0.7998 1.6624 0.7977 1.6432 0.8073 0.8039 0.8168 1.6638 0.8079 1.6568 0.8275 0.8301 1.6716 0.8095 0.8228 1.6512 0.8154 0.8283 1.6573 0.8093 0.8058 0.7998 1.6624 0.7977 1.6432 0.8073 0.8039 0.8168 1.6638 0.8079 1.6568 0.8275 0.8301 1.6716 0.8095 0.8228 1.6512 0.8154 0.8283 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.6192 0.8042 0.2001 0.1908 0.7975 0.7936 0.6000 0.1501 0.8064 0.6951 0.1012 0.1182 0.6511 0.7440 0.7283 0.1455 0.7935 0.6789 0.1615 0.6553 0.7589 0 1 0 2 0 8 1 18 3 10 4 5 4 8 4 11 6 7 6 9 6 14 9 10 10 11 12 13 12 14 12 17 15 16 15 17 15 19 18 19 18 20 -0.007425396 -533.912766589286 -2.07186 0.23046 -1.84141 1.28266 -0.04798 1.23468 2.16910 -0.28646 1.88264 2.90853 7.39290 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:.1944,2.3499,-1.5871;.9133,1.9158,-1.0481;.3098,3.294,-1.4701;-.8857,1.1934,2.5977;-1.7645,1.0777,-.4765;-2.6367,1.3686,-.7457;-.3058,-2.1176,1.6906;-.7995,-2.5867,2.3635;-1.0924,1.6318,-.9691;-.3723,-1.1719,1.9106;-.5791,.6319,1.8849;-1.1243,.8427,1.0945;-.9196,-1.7339,-1.0816;-1.2749,-.8363,-1.0441;-.9355,-2.0399,-.1623;1.8066,-1.4628,-.7194;1.8254,-1.9987,.0774;.8902,-1.5729,-1.0477;1.8361,1.1247,.0469;1.9427,.1966,-.27;1.2869,1.0444,.8354; 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 392.8253368039 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 2.991e-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:.1944,2.3499,-1.5871;.9133,1.9158,-1.0481;.3098,3.294,-1.4701;-.8857,1.1934,2.5977;-1.7645,1.0777,-.4765;-2.6367,1.3686,-.7457;-.3058,-2.1176,1.6906;-.7995,-2.5867,2.3635;-1.0924,1.6318,-.9691;-.3723,-1.1719,1.9106;-.5791,.6319,1.8849;-1.1243,.8427,1.0945;-.9196,-1.7339,-1.0816;-1.2749,-.8363,-1.0441;-.9355,-2.0399,-.1623;1.8066,-1.4628,-.7194;1.8254,-1.9987,.0774;.8902,-1.5729,-1.0477;1.8361,1.1247,.0469;1.9427,.1966,-.27;1.2869,1.0444,.8354; 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