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 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:1.2297,-.2202,-.6036;1.0937,-1.2163,.6907;2.1018,-.3906,-.9614;.4634,.7767,-1.872;-.3566,-1.0267,-.9514;-.0065,2.2705,-.1954;-1.3205,.115,1.8047;-.8048,.8669,1.4557;.8392,-1.8702,1.408;.1811,-2.4027,.9546;-.6357,-.5587,1.9319;.9137,1.1411,.2135;-1.3063,-1.2617,-.9017;-1.5805,-.8062,-.0942;-.1788,1.2859,-2.4192;-.9677,.751,-2.3022;.4604,1.9561,.5849; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 294.8833324708 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 3.258e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.011 sec -1 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 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:1.2297,-.2202,-.6036;1.0937,-1.2163,.6907;2.1018,-.3906,-.9614;.4634,.7767,-1.872;-.3566,-1.0267,-.9514;-.0065,2.2705,-.1954;-1.3205,.115,1.8047;-.8048,.8669,1.4557;.8392,-1.8702,1.408;.1811,-2.4027,.9546;-.6357,-.5587,1.9319;.9137,1.1411,.2135;-1.3063,-1.2617,-.9017;-1.5805,-.8062,-.0942;-.1788,1.2859,-2.4192;-.9677,.751,-2.3022;.4604,1.9561,.5849; -457.11909110 294.88333247 -752.00242357 -1228.54053639 476.53811282 -911.59577096 454.47667986 2.00581418 30.000022111301 30.000022111301 60.000044222602 -30.009678724080 -2.677586279196 -32.687265003277 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -525.3301 -525.2383 -525.2265 -525.2103 -525.1503 -524.2189 -25.5737 -25.2978 -25.1983 -25.0752 -24.9435 -23.0227 -11.1581 -11.0243 -10.9550 -10.8909 -10.7592 -8.7598 -7.9912 -7.7742 -7.5394 -7.2953 -6.8201 -5.3507 -5.2061 -5.1853 -5.0973 -5.0321 -4.1474 -4.0549 7.1691 8.6538 8.9771 9.5808 10.2496 11.3019 12.2796 12.8050 13.2156 13.6145 14.3399 26.5081 27.2619 27.6973 28.0634 28.9564 29.2215 30.0980 30.6247 30.6275 30.7799 31.2572 31.4056 31.6209 32.1030 32.8471 33.0655 34.4023 35.5579 35.7659 36.7446 37.4552 38.0117 38.4842 38.8371 39.9113 40.8742 42.1041 43.2304 43.8955 50.9665 52.0331 52.4278 52.8373 53.0111 53.3958 53.6168 53.6397 53.7134 53.7948 54.0002 54.2721 54.3774 54.4689 54.5878 54.7276 54.9342 55.0411 55.7083 56.1522 57.7389 59.0860 59.6274 60.2514 62.0684 71.9992 72.3879 72.7500 73.0895 73.5707 76.1206 78.1953 78.4992 79.2035 80.4806 80.7952 690.7650 694.8668 696.5745 697.7341 698.5196 701.6151 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.934836 0.432164 0.358523 0.418726 0.419168 0.397987 -0.913576 0.424622 -0.899793 0.389166 0.410109 0.437440 -0.926326 0.403972 -0.909990 0.396759 -0.904115 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9348 0.5678 0.6415 0.5813 0.5808 0.6020 8.9136 0.5754 8.8998 0.6108 0.5899 0.5626 8.9263 0.5960 8.9100 0.6032 8.9041 8.0000 1.0000 1.0000 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 8.0000 -0.9348 0.4322 0.3585 0.4187 0.4192 0.3980 -0.9136 0.4246 -0.8998 0.3892 0.4101 0.4374 -0.9263 0.4040 -0.9100 0.3968 -0.9041 1.6366 0.8505 0.8452 0.8628 0.8614 0.8402 1.5927 0.8478 1.5952 0.8391 0.8528 0.8431 1.5613 0.8567 1.5633 0.8408 1.6086 1.6366 0.8505 0.8452 0.8628 0.8614 0.8402 1.5927 0.8478 1.5952 0.8391 0.8528 0.8431 1.5613 0.8567 1.5633 0.8408 1.6086 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2149 0.8299 0.1726 0.1496 0.2103 0.6273 0.6786 0.6932 0.7960 0.7090 0.7409 0.1020 0.1426 0.8131 0.1142 0.6258 0.7577 0.8028 0 1 0 2 0 3 0 4 0 11 1 8 3 14 4 12 5 16 6 7 6 10 6 13 7 16 8 9 8 10 11 16 12 13 14 15 -0.006349113 -457.074666642742 0.76328 -0.43671 0.32657 -0.50731 0.20470 -0.30262 -0.75421 0.37563 -0.37858 0.58442 1.48548 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 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:1.2294,-.2211,-.6028;1.0991,-1.2232,.6862;2.1017,-.3918,-.9604;.4615,.7869,-1.8609;-.3572,-1.0281,-.9527;-.007,2.2738,-.1921;-1.3217,.1143,1.8026;-.8074,.8687,1.4573;.8352,-1.8665,1.4098;.1815,-2.4041,.9557;-.6352,-.5573,1.9327;.9191,1.1466,.2056;-1.3082,-1.2586,-.9063;-1.5795,-.8126,-.0917;-.1744,1.2752,-2.4341;-.9702,.7542,-2.2925;.459,1.9534,.5862; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 294.8272497784 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 3.274e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.012 sec -1 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 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:1.2294,-.2211,-.6028;1.0991,-1.2232,.6862;2.1017,-.3918,-.9604;.4615,.7869,-1.8609;-.3572,-1.0281,-.9527;-.007,2.2738,-.1921;-1.3217,.1143,1.8026;-.8074,.8687,1.4573;.8352,-1.8665,1.4098;.1815,-2.4041,.9557;-.6352,-.5573,1.9327;.9191,1.1466,.2056;-1.3082,-1.2586,-.9063;-1.5795,-.8126,-.0917;-.1744,1.2752,-2.4341;-.9702,.7542,-2.2925;.459,1.9534,.5862; -457.11901703 294.82724978 -751.94626681 -1228.43232075 476.48605394 -911.59254507 454.47352804 2.00582100 30.000018397606 30.000018397606 60.000036795211 -30.009241517255 -2.677540956868 -32.686782474123 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -525.3370 -525.2394 -525.2211 -525.2162 -525.1394 -524.2240 -25.5733 -25.2857 -25.2002 -25.0696 -24.9403 -23.0251 -11.1563 -11.0134 -10.9529 -10.8897 -10.7504 -8.7616 -8.0068 -7.7732 -7.5227 -7.2889 -6.8279 -5.3510 -5.2078 -5.1788 -5.0893 -5.0306 -4.1425 -4.0673 7.1639 8.6312 8.9732 9.5853 10.2358 11.3190 12.2846 12.8034 13.2206 13.6528 14.2906 26.4950 27.2621 27.6973 28.0644 28.9367 29.1910 30.1022 30.6198 30.6227 30.7922 31.2586 31.4143 31.5978 32.1101 32.8550 33.0718 34.3873 35.5691 35.7507 36.7537 37.4497 37.9765 38.5097 38.8076 39.8557 40.8921 42.1432 43.2172 43.8497 50.9639 52.0300 52.4303 52.8455 53.0120 53.4057 53.6159 53.6328 53.7095 53.7865 53.9751 54.2633 54.3644 54.4751 54.5877 54.7674 54.9608 55.0472 55.7136 56.1465 57.7173 59.1380 59.6493 60.2086 62.1005 71.9666 72.4013 72.7803 73.0984 73.5371 76.1152 78.2026 78.5325 79.2373 80.3840 80.7934 690.7492 694.9110 696.6180 697.7720 698.4149 701.6257 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.934501 0.432036 0.358439 0.418523 0.419497 0.397005 -0.914124 0.424966 -0.899289 0.388929 0.410770 0.437421 -0.926272 0.403863 -0.911028 0.396693 -0.902927 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9345 0.5680 0.6416 0.5815 0.5805 0.6030 8.9141 0.5750 8.8993 0.6111 0.5892 0.5626 8.9263 0.5961 8.9110 0.6033 8.9029 8.0000 1.0000 1.0000 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 8.0000 -0.9345 0.4320 0.3584 0.4185 0.4195 0.3970 -0.9141 0.4250 -0.8993 0.3889 0.4108 0.4374 -0.9263 0.4039 -0.9110 0.3967 -0.9029 1.6371 0.8505 0.8452 0.8633 0.8609 0.8403 1.5926 0.8473 1.5956 0.8391 0.8523 0.8432 1.5616 0.8569 1.5614 0.8412 1.6089 1.6371 0.8505 0.8452 0.8633 0.8609 0.8403 1.5926 0.8473 1.5956 0.8391 0.8523 0.8432 1.5616 0.8569 1.5614 0.8412 1.6089 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.2157 0.8300 0.1721 0.1489 0.2111 0.6271 0.6786 0.6934 0.7975 0.7094 0.7402 0.1023 0.1417 0.8135 0.1144 0.6251 0.7575 0.8025 0 1 0 2 0 3 0 4 0 11 1 8 3 14 4 12 5 16 6 7 6 10 6 13 7 16 8 9 8 10 11 16 12 13 14 15 -0.006345483 -457.074619715867 0.77400 -0.43638 0.33762 -0.48801 0.19787 -0.29015 -0.71225 0.37502 -0.33723 0.55848 1.41954 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 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:1.23,-.2204,-.6025;1.0952,-1.2175,.6901;2.1024,-.3909,-.96;.4624,.7768,-1.8689;-.3581,-1.0261,-.9548;-.0064,2.2727,-.193;-1.3207,.1149,1.8043;-.8071,.8683,1.4559;.8381,-1.8693,1.4086;.1813,-2.4028,.9543;-.6345,-.5577,1.9315;.9164,1.144,.2099;-1.3081,-1.2601,-.9051;-1.5793,-.8114,-.0918;-.1764,1.2813,-2.4231;-.9697,.7529,-2.2983;.4606,1.9553,.5859; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 294.8438500231 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 3.261e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.010 sec -1 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 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:1.23,-.2204,-.6025;1.0952,-1.2175,.6901;2.1024,-.3909,-.96;.4624,.7768,-1.8689;-.3581,-1.0261,-.9548;-.0064,2.2727,-.193;-1.3207,.1149,1.8043;-.8071,.8683,1.4559;.8381,-1.8693,1.4086;.1813,-2.4028,.9543;-.6345,-.5577,1.9315;.9164,1.144,.2099;-1.3081,-1.2601,-.9051;-1.5793,-.8114,-.0918;-.1764,1.2813,-2.4231;-.9697,.7529,-2.2983;.4606,1.9553,.5859; -457.11906619 294.84385002 -751.96291621 -1228.46354819 476.50063197 -911.59319605 454.47412986 2.00581977 30.000024853352 30.000024853352 60.000049706704 -30.009346867477 -2.677542349973 -32.686889217450 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -525.3306 -525.2333 -525.2246 -525.2164 -525.1496 -524.2217 -25.5724 -25.2921 -25.1988 -25.0729 -24.9426 -23.0219 -11.1552 -11.0215 -10.9573 -10.8885 -10.7560 -8.7588 -7.9953 -7.7731 -7.5336 -7.2935 -6.8233 -5.3492 -5.2030 -5.1855 -5.0975 -5.0322 -4.1462 -4.0577 7.1656 8.6447 8.9747 9.5784 10.2429 11.3038 12.2802 12.8025 13.2198 13.6260 14.3278 26.5048 27.2629 27.6993 28.0616 28.9488 29.2107 30.0998 30.6206 30.6215 30.7831 31.2564 31.4041 31.6131 32.1027 32.8438 33.0676 34.3981 35.5589 35.7538 36.7436 37.4533 37.9964 38.4936 38.8283 39.8814 40.8681 42.1108 43.2271 43.8929 50.9649 52.0317 52.4295 52.8407 53.0122 53.3964 53.6165 53.6374 53.7121 53.7919 53.9886 54.2729 54.3751 54.4715 54.5898 54.7406 54.9456 55.0435 55.7106 56.1510 57.7327 59.1103 59.6342 60.2345 62.0805 71.9764 72.3799 72.7528 73.0963 73.5616 76.1138 78.1920 78.5156 79.2121 80.4556 80.8009 690.7574 694.8872 696.5874 697.7463 698.4873 701.6196 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.934739 0.432168 0.358438 0.418826 0.419197 0.397631 -0.913720 0.424756 -0.899569 0.388967 0.410316 0.437450 -0.926081 0.403839 -0.910438 0.396676 -0.903718 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9347 0.5678 0.6416 0.5812 0.5808 0.6024 8.9137 0.5752 8.8996 0.6110 0.5897 0.5625 8.9261 0.5962 8.9104 0.6033 8.9037 8.0000 1.0000 1.0000 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 8.0000 -0.9347 0.4322 0.3584 0.4188 0.4192 0.3976 -0.9137 0.4248 -0.8996 0.3890 0.4103 0.4375 -0.9261 0.4038 -0.9104 0.3967 -0.9037 1.6367 0.8504 0.8452 0.8629 0.8613 0.8402 1.5927 0.8477 1.5954 0.8392 0.8527 0.8431 1.5616 0.8569 1.5625 0.8410 1.6086 1.6367 0.8504 0.8452 0.8629 0.8613 0.8402 1.5927 0.8477 1.5954 0.8392 0.8527 0.8431 1.5616 0.8569 1.5625 0.8410 1.6086 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.2153 0.8300 0.1725 0.1490 0.2106 0.6271 0.6785 0.6936 0.7967 0.7092 0.7406 0.1022 0.1423 0.8134 0.1144 0.6255 0.7576 0.8027 0 1 0 2 0 3 0 4 0 11 1 8 3 14 4 12 5 16 6 7 6 10 6 13 7 16 8 9 8 10 11 16 12 13 14 15 -0.006346886 -457.074667481871 0.76428 -0.43637 0.32792 -0.49990 0.20228 -0.29762 -0.74212 0.37549 -0.36663 0.57491 1.46131 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 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:1.2299,-.2195,-.6026;1.0955,-1.218,.6883;2.1028,-.3888,-.9597;.4627,.7779,-1.8684;-.3592,-1.0278,-.9549;-.0049,2.272,-.1948;-1.3203,.1138,1.8012;-.8053,.8679,1.4564;.8367,-1.8674,1.4086;.1826,-2.4039,.9539;-.6341,-.558,1.9328;.9131,1.1413,.2148;-1.3087,-1.2627,-.9031;-1.5802,-.807,-.0939;-.1765,1.2798,-2.4249;-.97,.7527,-2.2963;.4619,1.9578,.5855; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 294.8544496822 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 3.256e-02 Time for diagonalization 0.004 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 -1 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 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:1.2299,-.2195,-.6026;1.0955,-1.218,.6883;2.1028,-.3888,-.9597;.4627,.7779,-1.8684;-.3592,-1.0278,-.9549;-.0049,2.272,-.1948;-1.3203,.1138,1.8012;-.8053,.8679,1.4564;.8367,-1.8674,1.4086;.1826,-2.4039,.9539;-.6341,-.558,1.9328;.9131,1.1413,.2148;-1.3087,-1.2627,-.9031;-1.5802,-.807,-.0939;-.1765,1.2798,-2.4249;-.97,.7527,-2.2963;.4619,1.9578,.5855; -457.11907858 294.85444968 -751.97352826 -1228.48447810 476.51094984 -911.59216196 454.47308337 2.00582212 30.000019339109 30.000019339109 60.000038678218 -30.009240820751 -2.677544706964 -32.686785527714 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -525.3300 -525.2314 -525.2271 -525.2186 -525.1482 -524.2199 -25.5729 -25.2905 -25.1984 -25.0724 -24.9432 -23.0206 -11.1564 -11.0195 -10.9573 -10.8879 -10.7549 -8.7609 -7.9918 -7.7716 -7.5385 -7.2928 -6.8231 -5.3535 -5.2014 -5.1863 -5.0946 -5.0323 -4.1448 -4.0558 7.1660 8.6469 8.9754 9.5761 10.2429 11.3062 12.2824 12.7980 13.2153 13.6218 14.3352 26.5028 27.2616 27.6972 28.0644 28.9567 29.2123 30.0913 30.6201 30.6271 30.7860 31.2558 31.4036 31.6152 32.1024 32.8553 33.0747 34.3877 35.5549 35.7534 36.7362 37.4726 38.0106 38.5064 38.8242 39.9047 40.8682 42.1124 43.2114 43.8665 50.9667 52.0377 52.4286 52.8371 53.0124 53.3998 53.6199 53.6370 53.7124 53.7911 53.9954 54.2668 54.3651 54.4733 54.5826 54.7455 54.9368 55.0426 55.7108 56.1534 57.7299 59.1027 59.6339 60.2437 62.0840 71.9617 72.3866 72.7542 73.0939 73.5581 76.1155 78.1789 78.5000 79.2078 80.4859 80.7919 690.7581 694.8845 696.5805 697.7367 698.5029 701.6208 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.934838 0.432122 0.358487 0.418881 0.419102 0.397545 -0.913623 0.424494 -0.899722 0.389131 0.410671 0.437473 -0.926094 0.404109 -0.910320 0.396457 -0.903876 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9348 0.5679 0.6415 0.5811 0.5809 0.6025 8.9136 0.5755 8.8997 0.6109 0.5893 0.5625 8.9261 0.5959 8.9103 0.6035 8.9039 8.0000 1.0000 1.0000 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 8.0000 -0.9348 0.4321 0.3585 0.4189 0.4191 0.3975 -0.9136 0.4245 -0.8997 0.3891 0.4107 0.4375 -0.9261 0.4041 -0.9103 0.3965 -0.9039 1.6365 0.8504 0.8452 0.8628 0.8613 0.8403 1.5931 0.8479 1.5954 0.8391 0.8524 0.8431 1.5617 0.8567 1.5626 0.8412 1.6084 1.6365 0.8504 0.8452 0.8628 0.8613 0.8403 1.5931 0.8479 1.5954 0.8391 0.8524 0.8431 1.5617 0.8567 1.5626 0.8412 1.6084 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.2154 0.8299 0.1727 0.1485 0.2106 0.6269 0.6783 0.6941 0.7967 0.7095 0.7402 0.1024 0.1421 0.8133 0.1145 0.6254 0.7573 0.8029 0 1 0 2 0 3 0 4 0 11 1 8 3 14 4 12 5 16 6 7 6 10 6 13 7 16 8 9 8 10 11 16 12 13 14 15 -0.006347945 -457.074663530668 0.76520 -0.43732 0.32788 -0.49991 0.20034 -0.29957 -0.73400 0.37490 -0.35910 0.57113 1.45171 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 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:1.23,-.2198,-.6022;1.0948,-1.2169,.6892;2.1029,-.389,-.9591;.4626,.7772,-1.8682;-.3594,-1.0294,-.9542;-.0042,2.2741,-.1938;-1.3203,.1139,1.8029;-.8065,.8676,1.4557;.8376,-1.8682,1.4084;.1821,-2.4032,.954;-.6342,-.5587,1.9309;.9157,1.1437,.2115;-1.3101,-1.2602,-.9053;-1.5799,-.8097,-.0925;-.1766,1.28,-2.4237;-.9699,.752,-2.2968;.4613,1.9566,.5859; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 294.8438900277 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 3.258e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.012 sec -1 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 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:1.23,-.2198,-.6022;1.0948,-1.2169,.6892;2.1029,-.389,-.9591;.4626,.7772,-1.8682;-.3594,-1.0294,-.9542;-.0042,2.2741,-.1938;-1.3203,.1139,1.8029;-.8065,.8676,1.4557;.8376,-1.8682,1.4084;.1821,-2.4032,.954;-.6342,-.5587,1.9309;.9157,1.1437,.2115;-1.3101,-1.2602,-.9053;-1.5799,-.8097,-.0925;-.1766,1.28,-2.4237;-.9699,.752,-2.2968;.4613,1.9566,.5859; -457.11907227 294.84389003 -751.96296230 -1228.46363737 476.50067508 -911.59250795 454.47343568 2.00582132 30.000023378677 30.000023378677 60.000046757353 -30.009259902341 -2.677537149874 -32.686797052215 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -525.3351 -525.2265 -525.2241 -525.2165 -525.1536 -524.2210 -25.5731 -25.2885 -25.1979 -25.0756 -24.9426 -23.0214 -11.1569 -11.0182 -10.9581 -10.8887 -10.7541 -8.7592 -7.9955 -7.7715 -7.5332 -7.2944 -6.8250 -5.3520 -5.2009 -5.1821 -5.0997 -5.0329 -4.1450 -4.0575 7.1654 8.6434 8.9760 9.5808 10.2410 11.3065 12.2812 12.8013 13.2092 13.6275 14.3307 26.5043 27.2610 27.7006 28.0642 28.9501 29.2108 30.0987 30.6194 30.6247 30.7847 31.2572 31.4059 31.6104 32.1045 32.8478 33.0706 34.3953 35.5574 35.7517 36.7347 37.4561 38.0009 38.5019 38.8233 39.8841 40.8692 42.1132 43.2274 43.8824 50.9617 52.0330 52.4298 52.8391 53.0143 53.3944 53.6171 53.6350 53.7113 53.7925 53.9938 54.2697 54.3725 54.4745 54.5877 54.7413 54.9431 55.0455 55.7145 56.1525 57.7317 59.1144 59.6356 60.2306 62.0794 71.9659 72.3837 72.7446 73.0957 73.5644 76.1147 78.1845 78.5131 79.1983 80.4641 80.8048 690.7558 694.8857 696.5891 697.7457 698.4879 701.6172 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.934777 0.432176 0.358432 0.418795 0.419102 0.397584 -0.913732 0.424726 -0.899586 0.388950 0.410485 0.437431 -0.925895 0.404000 -0.910505 0.396619 -0.903805 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9348 0.5678 0.6416 0.5812 0.5809 0.6024 8.9137 0.5753 8.8996 0.6110 0.5895 0.5626 8.9259 0.5960 8.9105 0.6034 8.9038 8.0000 1.0000 1.0000 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 8.0000 -0.9348 0.4322 0.3584 0.4188 0.4191 0.3976 -0.9137 0.4247 -0.8996 0.3890 0.4105 0.4374 -0.9259 0.4040 -0.9105 0.3966 -0.9038 1.6366 0.8504 0.8452 0.8629 0.8612 0.8402 1.5929 0.8477 1.5954 0.8391 0.8526 0.8431 1.5619 0.8568 1.5624 0.8411 1.6084 1.6366 0.8504 0.8452 0.8629 0.8612 0.8402 1.5929 0.8477 1.5954 0.8391 0.8526 0.8431 1.5619 0.8568 1.5624 0.8411 1.6084 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.2156 0.8300 0.1725 0.1484 0.2106 0.6267 0.6785 0.6942 0.7967 0.7093 0.7402 0.1024 0.1421 0.8134 0.1146 0.6255 0.7573 0.8027 0 1 0 2 0 3 0 4 0 11 1 8 3 14 4 12 5 16 6 7 6 10 6 13 7 16 8 9 8 10 11 16 12 13 14 15 -0.006346981 -457.074669059352 0.76794 -0.43809 0.32985 -0.50135 0.20098 -0.30037 -0.73760 0.37514 -0.36246 0.57481 1.46105 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 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:1.2305,-.2204,-.6011;1.0952,-1.2172,.6891;2.1037,-.3892,-.9577;.4622,.7754,-1.8677;-.3619,-1.025,-.9583;-.0046,2.275,-.1925;-1.3205,.1134,1.8023;-.8077,.8678,1.4553;.8373,-1.868,1.4086;.1822,-2.4035,.9541;-.6337,-.5586,1.9298;.9182,1.1458,.2086;-1.3099,-1.2645,-.9025;-1.5802,-.8094,-.0924;-.1766,1.2802,-2.4219;-.97,.752,-2.297;.4616,1.956,.5862; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 294.8550216904 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 3.257e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.014 sec -1 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 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:1.2305,-.2204,-.6011;1.0952,-1.2172,.6891;2.1037,-.3892,-.9577;.4622,.7754,-1.8677;-.3619,-1.025,-.9583;-.0046,2.275,-.1925;-1.3205,.1134,1.8023;-.8077,.8678,1.4553;.8373,-1.868,1.4086;.1822,-2.4035,.9541;-.6337,-.5586,1.9298;.9182,1.1458,.2086;-1.3099,-1.2645,-.9025;-1.5802,-.8094,-.0924;-.1766,1.2802,-2.4219;-.97,.752,-2.297;.4616,1.956,.5862; -457.11906339 294.85502169 -751.97408508 -1228.48885838 476.51477330 -911.59285591 454.47379252 2.00582051 30.000023622341 30.000023622341 60.000047244683 -30.009306153506 -2.677545118113 -32.686851271620 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -525.3214 -525.2365 -525.2197 -525.2158 -525.1539 -524.2206 -25.5693 -25.2917 -25.1953 -25.0724 -24.9415 -23.0210 -11.1489 -11.0233 -10.9539 -10.8873 -10.7545 -8.7569 -7.9899 -7.7738 -7.5342 -7.2921 -6.8245 -5.3448 -5.2058 -5.1840 -5.0974 -5.0277 -4.1455 -4.0559 7.1675 8.6503 8.9755 9.5699 10.2457 11.3118 12.2747 12.8070 13.2157 13.6272 14.3328 26.5099 27.2652 27.7003 28.0619 28.9439 29.2132 30.0911 30.6186 30.6264 30.7842 31.2615 31.3997 31.6159 32.1034 32.8533 33.0796 34.3986 35.5498 35.7592 36.7360 37.4703 38.0001 38.4909 38.8377 39.8602 40.8603 42.1125 43.2184 43.8892 50.9660 52.0352 52.4335 52.8455 53.0109 53.3981 53.6178 53.6430 53.7145 53.7936 53.9864 54.2702 54.3756 54.4721 54.5843 54.7428 54.9511 55.0461 55.7190 56.1505 57.7388 59.0927 59.6465 60.2457 62.0806 71.9510 72.3861 72.7548 73.1106 73.5726 76.1178 78.1935 78.5008 79.1971 80.4472 80.8296 690.7591 694.8914 696.5791 697.7428 698.4972 701.6228 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.934738 0.432310 0.358372 0.418728 0.419083 0.397480 -0.913873 0.424695 -0.899848 0.389067 0.410655 0.437375 -0.925959 0.404110 -0.910149 0.396421 -0.903729 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9347 0.5677 0.6416 0.5813 0.5809 0.6025 8.9139 0.5753 8.8998 0.6109 0.5893 0.5626 8.9260 0.5959 8.9101 0.6036 8.9037 8.0000 1.0000 1.0000 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 8.0000 -0.9347 0.4323 0.3584 0.4187 0.4191 0.3975 -0.9139 0.4247 -0.8998 0.3891 0.4107 0.4374 -0.9260 0.4041 -0.9101 0.3964 -0.9037 1.6365 0.8502 0.8452 0.8630 0.8612 0.8402 1.5928 0.8477 1.5953 0.8391 0.8526 0.8432 1.5618 0.8568 1.5626 0.8411 1.6084 1.6365 0.8502 0.8452 0.8630 0.8612 0.8402 1.5928 0.8477 1.5953 0.8391 0.8526 0.8432 1.5618 0.8568 1.5626 0.8411 1.6084 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.2156 0.8301 0.1727 0.1479 0.2109 0.6266 0.6783 0.6945 0.7969 0.7095 0.7399 0.1026 0.1419 0.8133 0.1149 0.6254 0.7571 0.8030 0 1 0 2 0 3 0 4 0 11 1 8 3 14 4 12 5 16 6 7 6 10 6 13 7 16 8 9 8 10 11 16 12 13 14 15 -0.006346513 -457.074662993193 0.76657 -0.43819 0.32838 -0.48812 0.19908 -0.28904 -0.75063 0.37635 -0.37428 0.57573 1.46338 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 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:1.2305,-.2199,-.6015;1.0949,-1.2166,.6888;2.1039,-.3882,-.9577;.4621,.7759,-1.8675;-.3613,-1.0283,-.956;-.0043,2.274,-.1934;-1.3202,.1136,1.8012;-.8065,.868,1.4554;.8374,-1.8677,1.4083;.1823,-2.4032,.9539;-.6339,-.5587,1.9296;.9163,1.144,.2114;-1.3111,-1.2613,-.9047;-1.5802,-.8109,-.0915;-.1766,1.2797,-2.4227;-.9702,.7521,-2.2965;.4627,1.9574,.5858; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 294.8525178032 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 3.254e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.012 sec -1 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 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:1.2305,-.2199,-.6015;1.0949,-1.2166,.6888;2.1039,-.3882,-.9577;.4621,.7759,-1.8675;-.3613,-1.0283,-.956;-.0043,2.274,-.1934;-1.3202,.1136,1.8012;-.8065,.868,1.4554;.8374,-1.8677,1.4083;.1823,-2.4032,.9539;-.6339,-.5587,1.9296;.9163,1.144,.2114;-1.3111,-1.2613,-.9047;-1.5802,-.8109,-.0915;-.1766,1.2797,-2.4227;-.9702,.7521,-2.2965;.4627,1.9574,.5858; -457.11907699 294.85251780 -751.97159479 -1228.48072022 476.50912543 -911.59247407 454.47339709 2.00582142 30.000024938720 30.000024938720 60.000049877439 -30.009259114250 -2.677541367831 -32.686800482080 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -525.3310 -525.2277 -525.2265 -525.2149 -525.1555 -524.2199 -25.5727 -25.2889 -25.1969 -25.0763 -24.9431 -23.0207 -11.1551 -11.0194 -10.9588 -10.8885 -10.7540 -8.7585 -7.9929 -7.7713 -7.5359 -7.2944 -6.8256 -5.3506 -5.2008 -5.1833 -5.1010 -5.0323 -4.1447 -4.0558 7.1658 8.6447 8.9764 9.5780 10.2432 11.3089 12.2797 12.7990 13.2100 13.6276 14.3363 26.5069 27.2624 27.7032 28.0644 28.9486 29.2109 30.0957 30.6207 30.6250 30.7858 31.2577 31.4045 31.6120 32.1040 32.8519 33.0739 34.3934 35.5517 35.7519 36.7293 37.4661 38.0037 38.5030 38.8261 39.8802 40.8630 42.1104 43.2232 43.8869 50.9610 52.0345 52.4303 52.8385 53.0140 53.3946 53.6169 53.6362 53.7109 53.7930 53.9937 54.2709 54.3712 54.4741 54.5870 54.7420 54.9447 55.0454 55.7157 56.1536 57.7342 59.1120 59.6392 60.2374 62.0819 71.9580 72.3806 72.7518 73.1020 73.5705 76.1161 78.1763 78.5095 79.1966 80.4731 80.8202 690.7564 694.8882 696.5902 697.7403 698.4976 701.6227 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.934802 0.432247 0.358440 0.418824 0.419052 0.397542 -0.913680 0.424644 -0.899680 0.388922 0.410584 0.437401 -0.925874 0.404115 -0.910422 0.396545 -0.903859 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9348 0.5678 0.6416 0.5812 0.5809 0.6025 8.9137 0.5754 8.8997 0.6111 0.5894 0.5626 8.9259 0.5959 8.9104 0.6035 8.9039 8.0000 1.0000 1.0000 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 8.0000 -0.9348 0.4322 0.3584 0.4188 0.4191 0.3975 -0.9137 0.4246 -0.8997 0.3889 0.4106 0.4374 -0.9259 0.4041 -0.9104 0.3965 -0.9039 1.6365 0.8503 0.8452 0.8629 0.8612 0.8402 1.5931 0.8477 1.5953 0.8392 0.8526 0.8432 1.5619 0.8568 1.5625 0.8411 1.6083 1.6365 0.8503 0.8452 0.8629 0.8612 0.8402 1.5931 0.8477 1.5953 0.8392 0.8526 0.8432 1.5619 0.8568 1.5625 0.8411 1.6083 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.2159 0.8300 0.1727 0.1479 0.2107 0.6264 0.6783 0.6947 0.7968 0.7095 0.7400 0.1027 0.1420 0.8135 0.1149 0.6254 0.7571 0.8028 0 1 0 2 0 3 0 4 0 11 1 8 3 14 4 12 5 16 6 7 6 10 6 13 7 16 8 9 8 10 11 16 12 13 14 15 -0.006347128 -457.074669560064 0.76585 -0.43841 0.32744 -0.50027 0.20045 -0.29983 -0.73830 0.37492 -0.36339 0.57373 1.45830 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 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:1.2304,-.2196,-.6014;1.0945,-1.2161,.6883;2.104,-.3872,-.9575;.4624,.7762,-1.8672;-.3615,-1.0311,-.9548;-.0026,2.2753,-.1935;-1.32,.1131,1.8018;-.8073,.8671,1.454;.8371,-1.8671,1.408;.1828,-2.4036,.9535;-.6332,-.5589,1.9292;.9167,1.1443,.2115;-1.3118,-1.2622,-.904;-1.581,-.8085,-.0927;-.1768,1.2795,-2.4224;-.9702,.7515,-2.2961;.4624,1.9572,.5863; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 294.8594772546 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 3.253e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.014 sec -1 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 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:1.2304,-.2196,-.6014;1.0945,-1.2161,.6883;2.104,-.3872,-.9575;.4624,.7762,-1.8672;-.3615,-1.0311,-.9548;-.0026,2.2753,-.1935;-1.32,.1131,1.8018;-.8073,.8671,1.454;.8371,-1.8671,1.408;.1828,-2.4036,.9535;-.6332,-.5589,1.9292;.9167,1.1443,.2115;-1.3118,-1.2622,-.904;-1.581,-.8085,-.0927;-.1768,1.2795,-2.4224;-.9702,.7515,-2.2961;.4624,1.9572,.5863; -457.11907675 294.85947725 -751.97855400 -1228.49545034 476.51689634 -911.59257531 454.47349857 2.00582119 30.000023842907 30.000023842907 60.000047685815 -30.009268432362 -2.677546721376 -32.686815153738 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -525.3296 -525.2256 -525.2229 -525.2148 -525.1590 -524.2213 -25.5717 -25.2876 -25.1958 -25.0773 -24.9420 -23.0220 -11.1545 -11.0192 -10.9557 -10.8900 -10.7538 -8.7588 -7.9927 -7.7711 -7.5335 -7.2941 -6.8266 -5.3497 -5.2001 -5.1813 -5.1019 -5.0311 -4.1453 -4.0572 7.1659 8.6459 8.9764 9.5783 10.2415 11.3107 12.2792 12.8047 13.2024 13.6291 14.3361 26.5064 27.2617 27.7017 28.0655 28.9478 29.2126 30.0940 30.6212 30.6247 30.7855 31.2605 31.4035 31.6087 32.1061 32.8508 33.0791 34.3964 35.5530 35.7551 36.7265 37.4630 38.0031 38.5048 38.8278 39.8736 40.8653 42.1115 43.2290 43.8888 50.9606 52.0347 52.4309 52.8415 53.0149 53.3937 53.6176 53.6369 53.7120 53.7945 53.9943 54.2669 54.3747 54.4754 54.5861 54.7401 54.9456 55.0462 55.7189 56.1518 57.7324 59.1085 59.6426 60.2348 62.0777 71.9528 72.3897 72.7422 73.1015 73.5726 76.1162 78.1853 78.5069 79.1884 80.4657 80.8264 690.7569 694.8862 696.5853 697.7475 698.4973 701.6187 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.934811 0.432247 0.358422 0.418814 0.419030 0.397518 -0.913794 0.424628 -0.899660 0.388931 0.410652 0.437369 -0.925747 0.404159 -0.910473 0.396527 -0.903814 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9348 0.5678 0.6416 0.5812 0.5810 0.6025 8.9138 0.5754 8.8997 0.6111 0.5893 0.5626 8.9257 0.5958 8.9105 0.6035 8.9038 8.0000 1.0000 1.0000 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 8.0000 -0.9348 0.4322 0.3584 0.4188 0.4190 0.3975 -0.9138 0.4246 -0.8997 0.3889 0.4107 0.4374 -0.9257 0.4042 -0.9105 0.3965 -0.9038 1.6364 0.8503 0.8452 0.8629 0.8612 0.8403 1.5930 0.8477 1.5954 0.8391 0.8526 0.8432 1.5621 0.8568 1.5624 0.8411 1.6083 1.6364 0.8503 0.8452 0.8629 0.8612 0.8403 1.5930 0.8477 1.5954 0.8391 0.8526 0.8432 1.5621 0.8568 1.5624 0.8411 1.6083 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.2159 0.8300 0.1727 0.1476 0.2108 0.6262 0.6783 0.6949 0.7968 0.7095 0.7398 0.1027 0.1420 0.8134 0.1150 0.6254 0.7570 0.8028 0 1 0 2 0 3 0 4 0 11 1 8 3 14 4 12 5 16 6 7 6 10 6 13 7 16 8 9 8 10 11 16 12 13 14 15 -0.006347311 -457.074668598512 0.76937 -0.43926 0.33012 -0.49797 0.19939 -0.29858 -0.74264 0.37553 -0.36712 0.57698 1.46656 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 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:1.2306,-.2196,-.6011;1.0945,-1.216,.6882;2.1043,-.3871,-.9571;.4623,.7756,-1.867;-.3624,-1.0299,-.9558;-.0031,2.2751,-.1934;-1.3201,.1129,1.7999;-.8064,.8676,1.455;.8372,-1.8671,1.4079;.1825,-2.4032,.9537;-.6335,-.559,1.929;.917,1.1446,.2113;-1.3123,-1.2621,-.9041;-1.5808,-.8106,-.0914;-.1766,1.2793,-2.4222;-.9702,.7517,-2.2961;.4629,1.9576,.5861; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 294.8720142175 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 3.252e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.013 sec -1 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 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:1.2306,-.2196,-.6011;1.0945,-1.216,.6882;2.1043,-.3871,-.9571;.4623,.7756,-1.867;-.3624,-1.0299,-.9558;-.0031,2.2751,-.1934;-1.3201,.1129,1.7999;-.8064,.8676,1.455;.8372,-1.8671,1.4079;.1825,-2.4032,.9537;-.6335,-.559,1.929;.917,1.1446,.2113;-1.3123,-1.2621,-.9041;-1.5808,-.8106,-.0914;-.1766,1.2793,-2.4222;-.9702,.7517,-2.2961;.4629,1.9576,.5861; -457.11909003 294.87201422 -751.99110425 -1228.52206723 476.53096298 -911.59264789 454.47355786 2.00582109 30.000024584494 30.000024584494 60.000049168987 -30.009278366424 -2.677556185486 -32.686834551910 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -525.3276 -525.2297 -525.2248 -525.2132 -525.1539 -524.2195 -25.5716 -25.2866 -25.1951 -25.0755 -24.9421 -23.0201 -11.1537 -11.0182 -10.9582 -10.8873 -10.7525 -8.7570 -7.9914 -7.7709 -7.5354 -7.2926 -6.8253 -5.3498 -5.2000 -5.1813 -5.1000 -5.0307 -4.1438 -4.0550 7.1678 8.6465 8.9779 9.5784 10.2461 11.3117 12.2800 12.8011 13.2061 13.6303 14.3387 26.5087 27.2625 27.7047 28.0677 28.9443 29.2118 30.0949 30.6217 30.6266 30.7871 31.2595 31.4042 31.6115 32.1061 32.8566 33.0781 34.3960 35.5519 35.7549 36.7253 37.4709 38.0056 38.5064 38.8295 39.8741 40.8638 42.1127 43.2240 43.8799 50.9608 52.0362 52.4321 52.8388 53.0163 53.3953 53.6179 53.6374 53.7117 53.7944 53.9952 54.2710 54.3701 54.4759 54.5878 54.7434 54.9461 55.0487 55.7207 56.1544 57.7371 59.1117 59.6431 60.2366 62.0805 71.9523 72.3848 72.7507 73.1047 73.5752 76.1181 78.1770 78.5097 79.1921 80.4691 80.8332 690.7580 694.8862 696.5942 697.7403 698.5004 701.6236 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.934799 0.432263 0.358414 0.418831 0.419000 0.397531 -0.913724 0.424675 -0.899720 0.388904 0.410657 0.437373 -0.925809 0.404219 -0.910481 0.396532 -0.903866 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9348 0.5677 0.6416 0.5812 0.5810 0.6025 8.9137 0.5753 8.8997 0.6111 0.5893 0.5626 8.9258 0.5958 8.9105 0.6035 8.9039 8.0000 1.0000 1.0000 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 8.0000 -0.9348 0.4323 0.3584 0.4188 0.4190 0.3975 -0.9137 0.4247 -0.8997 0.3889 0.4107 0.4374 -0.9258 0.4042 -0.9105 0.3965 -0.9039 1.6364 0.8503 0.8452 0.8629 0.8612 0.8402 1.5931 0.8477 1.5953 0.8392 0.8525 0.8432 1.5621 0.8568 1.5624 0.8411 1.6082 1.6364 0.8503 0.8452 0.8629 0.8612 0.8402 1.5931 0.8477 1.5953 0.8392 0.8525 0.8432 1.5621 0.8568 1.5624 0.8411 1.6082 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2160 0.8300 0.1727 0.1475 0.2108 0.6261 0.6783 0.6950 0.7968 0.7095 0.7398 0.1029 0.1419 0.8135 0.1150 0.6254 0.7569 0.8028 0 1 0 2 0 3 0 4 0 11 1 8 3 14 4 12 5 16 6 7 6 10 6 13 7 16 8 9 8 10 11 16 12 13 14 15 -0.006347384 -457.074670498985 0.76835 -0.43955 0.32880 -0.49834 0.19985 -0.29848 -0.73841 0.37508 -0.36333 0.57377 1.45840 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 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:1.2306,-.2196,-.6011;1.0945,-1.216,.6882;2.1043,-.3871,-.9571;.4623,.7756,-1.867;-.3624,-1.0299,-.9558;-.0031,2.2751,-.1934;-1.3201,.1129,1.7999;-.8064,.8676,1.455;.8372,-1.8671,1.4079;.1825,-2.4032,.9537;-.6335,-.559,1.929;.917,1.1446,.2113;-1.3123,-1.2621,-.9041;-1.5808,-.8106,-.0914;-.1766,1.2793,-2.4222;-.9702,.7517,-2.2961;.4629,1.9576,.5861; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 294.8720142175 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 3.252e-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 0.006 sec Total time needed 0.011 sec -1 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 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:1.2306,-.2196,-.6011;1.0945,-1.216,.6882;2.1043,-.3871,-.9571;.4623,.7756,-1.867;-.3624,-1.0299,-.9558;-.0031,2.2751,-.1934;-1.3201,.1129,1.7999;-.8064,.8676,1.455;.8372,-1.8671,1.4079;.1825,-2.4032,.9537;-.6335,-.559,1.929;.917,1.1446,.2113;-1.3123,-1.2621,-.9041;-1.5808,-.8106,-.0914;-.1766,1.2793,-2.4222;-.9702,.7517,-2.2961;.4629,1.9576,.5861; -457.11908573 294.87201422 -751.99109994 -1228.52183961 476.53073966 -911.59247150 454.47338577 2.00582146 30.000024584866 30.000024584866 60.000049169733 -30.009282140419 -2.677556304172 -32.686838444591 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -525.3291 -525.2248 -525.2245 -525.2134 -525.1571 -524.2198 -25.5717 -25.2868 -25.1951 -25.0764 -24.9419 -23.0204 -11.1541 -11.0186 -10.9571 -10.8883 -10.7529 -8.7575 -7.9917 -7.7704 -7.5350 -7.2933 -6.8257 -5.3497 -5.2000 -5.1813 -5.1012 -5.0300 -4.1442 -4.0554 7.1674 8.6463 8.9777 9.5783 10.2454 11.3117 12.2796 12.8016 13.2056 13.6300 14.3382 26.5084 27.2624 27.7046 28.0671 28.9442 29.2117 30.0944 30.6217 30.6262 30.7867 31.2593 31.4041 31.6112 32.1062 32.8571 33.0781 34.3959 35.5519 35.7547 36.7251 37.4704 38.0055 38.5062 38.8291 39.8738 40.8634 42.1124 43.2237 43.8801 50.9607 52.0357 52.4317 52.8398 53.0159 53.3946 53.6176 53.6372 53.7117 53.7946 53.9950 54.2705 54.3706 54.4758 54.5875 54.7428 54.9459 55.0483 55.7204 56.1541 57.7371 59.1113 59.6437 60.2361 62.0802 71.9514 72.3857 72.7503 73.1044 73.5749 76.1178 78.1773 78.5098 79.1914 80.4688 80.8328 690.7579 694.8865 696.5926 697.7426 698.4996 701.6232 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.934798 0.432277 0.358410 0.418832 0.418991 0.397535 -0.913703 0.424671 -0.899739 0.388897 0.410647 0.437370 -0.925836 0.404268 -0.910481 0.396535 -0.903877 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9348 0.5677 0.6416 0.5812 0.5810 0.6025 8.9137 0.5753 8.8997 0.6111 0.5894 0.5626 8.9258 0.5957 8.9105 0.6035 8.9039 8.0000 1.0000 1.0000 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 8.0000 -0.9348 0.4323 0.3584 0.4188 0.4190 0.3975 -0.9137 0.4247 -0.8997 0.3889 0.4106 0.4374 -0.9258 0.4043 -0.9105 0.3965 -0.9039 1.6364 0.8502 0.8452 0.8629 0.8612 0.8402 1.5932 0.8477 1.5953 0.8392 0.8526 0.8432 1.5620 0.8567 1.5624 0.8411 1.6082 1.6364 0.8502 0.8452 0.8629 0.8612 0.8402 1.5932 0.8477 1.5953 0.8392 0.8526 0.8432 1.5620 0.8567 1.5624 0.8411 1.6082 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2161 0.8300 0.1727 0.1474 0.2108 0.6261 0.6783 0.6951 0.7968 0.7095 0.7398 0.1029 0.1419 0.8135 0.1150 0.6254 0.7568 0.8028 0 1 0 2 0 3 0 4 0 11 1 8 3 14 4 12 5 16 6 7 6 10 6 13 7 16 8 9 8 10 11 16 12 13 14 15 -0.006347384 -457.074666192156 0.76835 -0.43967 0.32868 -0.49834 0.19990 -0.29843 -0.73841 0.37494 -0.36347 0.57376 1.45839