Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:1.3726,-.83,.5489;1.7394,-.135,1.7397;1.2717,-2.1882,.841;.1428,-.3377,.1181;2.3286,-.5606,-.5234;3.1978,-.9264,-.3437;-1.4414,1.7276,1.441;.5813,-2.3943,-2.4322;-1.9383,2.0177,.6575;-1.0689,2.2193,-.5692;-.6114,.713,2.8518;.2786,.4792,2.5341;-2.4634,1.2337,.4053;-.5158,.9945,3.7634;.7994,-1.5121,-2.7428;1.4306,-1.1764,-2.0839;1.977,2.0823,-1.0998;2.2878,2.5573,-.3265;2.2007,1.1399,-.9378;-2.9441,-.4523,-.1956;-3.8756,-.6774,-.2312;-2.552,-1.0003,.5297;-1.345,.1352,-2.5173;-.5874,-.4862,-2.6408;-1.9057,-.2447,-1.8178;-.5788,2.2354,-1.4735;.4199,2.1987,-1.3208;-.8838,1.3469,-1.9847;-1.8903,-1.7343,1.9105;-1.5316,-.966,2.3826;-1.1089,-2.2174,1.6242; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1123.6560406434 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 2.013e-02 Time for diagonalization 0.015 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.084 sec Total time needed 0.099 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 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:1.3726,-.83,.5489;1.7394,-.135,1.7397;1.2717,-2.1882,.841;.1428,-.3377,.1181;2.3286,-.5606,-.5234;3.1978,-.9264,-.3437;-1.4414,1.7276,1.441;.5813,-2.3943,-2.4322;-1.9383,2.0177,.6575;-1.0689,2.2193,-.5692;-.6114,.713,2.8518;.2786,.4792,2.5341;-2.4634,1.2337,.4053;-.5158,.9945,3.7634;.7994,-1.5121,-2.7428;1.4306,-1.1764,-2.0839;1.977,2.0823,-1.0998;2.2878,2.5573,-.3265;2.2007,1.1399,-.9378;-2.9441,-.4523,-.1956;-3.8756,-.6774,-.2312;-2.552,-1.0003,.5297;-1.345,.1352,-2.5173;-.5874,-.4862,-2.6408;-1.9057,-.2447,-1.8178;-.5788,2.2354,-1.4735;.4199,2.1987,-1.3208;-.8838,1.3469,-1.9847;-1.8903,-1.7343,1.9105;-1.5316,-.966,2.3826;-1.1089,-2.2174,1.6242; -1010.56288345 1123.65604064 -2134.21892410 -3640.59105384 1506.37212975 -2014.95702716 1004.39414371 2.00614175 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-11.6300 -11.2622 -11.0862 -10.8703 -10.6235 -10.5620 -10.3030 -10.2751 -10.2342 -10.1722 -10.0946 2.3465 3.0960 3.3515 3.6851 4.2001 4.4835 5.2215 5.9970 6.4788 6.8368 7.1294 7.4701 7.8093 8.0762 8.4678 8.8421 8.9177 9.3482 9.8204 10.0168 10.2492 10.9935 12.9976 13.2956 13.7061 15.5371 20.4282 21.0693 22.4251 22.9097 23.0012 23.3259 23.4302 23.7815 23.9188 24.4348 24.7408 24.8597 25.1249 25.4632 26.0152 26.2184 26.3807 26.5098 26.7022 26.9290 27.3360 27.7721 27.9047 28.3569 28.5457 29.0213 29.4303 29.9339 30.0008 30.2030 30.8121 31.0979 31.3316 31.5882 31.7747 32.1521 32.3251 32.6525 32.8297 32.8891 33.2173 33.8726 33.9618 34.3866 34.5416 35.3883 35.7283 35.9237 35.9580 36.4797 36.8594 37.1381 37.5690 37.7752 38.0593 38.3632 38.6686 38.8607 39.8747 40.4458 41.2899 41.7935 45.8519 46.2010 46.6829 46.8626 46.9342 47.2082 47.5018 47.5654 47.7762 47.8232 47.8998 48.0100 48.0548 48.1412 48.2263 48.2791 48.3061 48.4033 48.4861 48.5841 48.6462 48.7878 49.2978 49.4455 49.5099 49.6229 50.0039 50.3162 50.4663 50.8708 51.4873 52.2724 52.6138 53.0454 53.5502 53.9700 53.9910 54.0902 54.5303 55.3408 56.3018 57.2108 63.1330 66.0501 66.4763 67.1716 67.5992 67.9380 68.0322 68.8617 69.1646 69.3811 70.0855 71.5819 72.8447 72.8785 73.3612 73.6107 73.7303 74.4806 74.7255 74.8286 75.0848 77.3959 79.5630 83.7924 88.2371 89.1560 89.5890 270.9271 687.0515 690.1592 690.6242 691.7697 693.4418 694.8620 695.1032 695.6589 698.5519 890.6113 891.3799 900.2317 -0.0000000 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 0.691846 -0.418018 -0.386285 -0.414438 -0.760032 0.442818 0.455649 0.428082 -0.889811 0.491379 -0.871381 0.481953 0.452375 0.435552 -0.851097 0.468635 -0.862831 0.432082 0.483145 -0.879431 0.431643 0.468330 -0.898454 0.470651 0.458888 -0.895780 0.492868 0.498530 -0.860207 0.449339 0.454000 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 4.3082 9.4180 9.3863 9.4144 8.7600 0.5572 0.5444 0.5719 8.8898 0.5086 8.8714 0.5180 0.5476 0.5644 8.8511 0.5314 8.8628 0.5679 0.5169 8.8794 0.5684 0.5317 8.8985 0.5293 0.5411 8.8958 0.5071 0.5015 8.8602 0.5507 0.5460 5.0000 9.0000 9.0000 9.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6918 -0.4180 -0.3863 -0.4144 -0.7600 0.4428 0.4556 0.4281 -0.8898 0.4914 -0.8714 0.4820 0.4524 0.4356 -0.8511 0.4686 -0.8628 0.4321 0.4831 -0.8794 0.4316 0.4683 -0.8985 0.4707 0.4589 -0.8958 0.4929 0.4985 -0.8602 0.4493 0.4540 3.6792 0.9952 1.0260 0.9824 1.8788 0.7844 0.8099 0.7975 1.6785 0.7868 1.6894 0.7810 0.8157 0.7930 1.6972 0.7963 1.6962 0.7948 0.7879 1.6841 0.7951 0.8077 1.6767 0.8066 0.8062 1.6842 0.7881 0.7723 1.6975 0.8129 0.7876 3.6792 0.9952 1.0260 0.9824 1.8788 0.7844 0.8099 0.7975 1.6785 0.7868 1.6894 0.7810 0.8157 0.7930 1.6972 0.7963 1.6962 0.7948 0.7879 1.6841 0.7951 0.8077 1.6767 0.8066 0.8062 1.6842 0.7881 0.7723 1.6975 0.8129 0.7876 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8434 0.9709 0.9001 0.8244 0.1114 0.7733 0.1021 0.1362 0.7064 0.1007 0.7974 0.2343 0.6894 0.5488 0.6627 0.7904 0.1247 0.6879 0.1594 0.7934 0.6448 0.2055 0.7930 0.6296 0.1003 0.1719 0.6427 0.6999 0.2799 0.5770 0.4909 0.7145 0.7610 0 1 0 2 0 3 0 4 1 11 4 5 4 15 4 18 6 8 6 10 7 14 8 9 8 12 9 25 10 11 10 13 12 19 14 15 14 23 16 17 16 18 16 26 19 20 19 21 19 24 21 28 22 23 22 24 22 27 25 26 25 27 28 29 28 30 -0.013847689 -1010.463240513889 -11.08879 11.23109 0.14231 7.23043 -7.26700 -0.03657 -5.14280 6.41875 1.27595 1.28438 3.26464 Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:1.3722,-.829,.5497;1.7396,-.1304,1.7383;1.2731,-2.1867,.8454;.1423,-.3388,.118;2.3269,-.5615,-.5247;3.1967,-.9265,-.3454;-1.4404,1.7272,1.4395;.5809,-2.3944,-2.4348;-1.9382,2.0176,.6569;-1.0718,2.2222,-.572;-.612,.7135,2.8519;.2781,.479,2.5352;-2.4626,1.2332,.4048;-.5167,.9949,3.7636;.7983,-1.5127,-2.7438;1.4296,-1.1779,-2.0847;1.9786,2.0835,-1.0991;2.2862,2.5535,-.3211;2.2011,1.1402,-.9409;-2.9445,-.4529,-.1946;-3.8761,-.678,-.2293;-2.5513,-1.0012,.5301;-1.3453,.1362,-2.5187;-.589,-.4868,-2.6434;-1.9058,-.2437,-1.8189;-.5772,2.2351,-1.4739;.4209,2.1996,-1.3163;-.8791,1.3452,-1.9836;-1.8896,-1.7351,1.9105;-1.5316,-.9667,2.3832;-1.1074,-2.2173,1.6246; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1123.5729230710 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 2.018e-02 Time for diagonalization 0.020 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.097 sec Total time needed 0.118 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 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:1.3722,-.829,.5497;1.7396,-.1304,1.7383;1.2731,-2.1867,.8454;.1423,-.3388,.118;2.3269,-.5615,-.5247;3.1967,-.9265,-.3454;-1.4404,1.7272,1.4395;.5809,-2.3944,-2.4348;-1.9382,2.0176,.6569;-1.0718,2.2222,-.572;-.612,.7135,2.8519;.2781,.479,2.5352;-2.4626,1.2332,.4048;-.5167,.9949,3.7636;.7983,-1.5127,-2.7438;1.4296,-1.1779,-2.0847;1.9786,2.0835,-1.0991;2.2862,2.5535,-.3211;2.2011,1.1402,-.9409;-2.9445,-.4529,-.1946;-3.8761,-.678,-.2293;-2.5513,-1.0012,.5301;-1.3453,.1362,-2.5187;-.589,-.4868,-2.6434;-1.9058,-.2437,-1.8189;-.5772,2.2351,-1.4739;.4209,2.1996,-1.3163;-.8791,1.3452,-1.9836;-1.8896,-1.7351,1.9105;-1.5316,-.9667,2.3832;-1.1074,-2.2173,1.6246; -1010.56286551 1123.57292307 -2134.13578858 -3640.41775869 1506.28197011 -2014.95799498 1004.39512947 2.00614075 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9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:1.3717,-.8271,.5499;1.7398,-.1237,1.7355;1.274,-2.1841,.8509;.1416,-.3394,.1172;2.3253,-.5631,-.5269;3.1953,-.9277,-.3477;-1.4422,1.728,1.44;.5799,-2.3956,-2.4385;-1.9385,2.0181,.6564;-1.0676,2.2191,-.5703;-.6129,.7133,2.8523;.2776,.4813,2.5352;-2.4624,1.2332,.4045;-.5175,.9954,3.7637;.7976,-1.5139,-2.7457;1.4278,-1.1798,-2.0852;1.9798,2.0841,-1.0962;2.2827,2.5486,-.3128;2.2014,1.14,-.9421;-2.9442,-.4536,-.1932;-3.876,-.678,-.2271;-2.5508,-1.0023,.5313;-1.3446,.1371,-2.5203;-.5886,-.4862,-2.6455;-1.9049,-.2435,-1.8208;-.576,2.2352,-1.4734;.4229,2.2007,-1.3195;-.8797,1.3474,-1.9848;-1.8885,-1.7366,1.9108;-1.5317,-.9678,2.3838;-1.1053,-2.2174,1.6251; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1123.5320078887 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 2.019e-02 Time for diagonalization 0.018 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.029 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 4 211.8008096 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50.3101 50.4661 50.8695 51.4824 52.2719 52.6141 53.0448 53.5420 53.9735 53.9782 54.0802 54.5371 55.3334 56.2902 57.2068 63.1018 66.0714 66.4643 67.1457 67.6078 67.9389 68.0314 68.8393 69.1526 69.3838 70.0710 71.5603 72.8331 72.8772 73.3614 73.6174 73.7281 74.4724 74.7096 74.8208 75.0704 77.3742 79.5525 83.7739 88.2354 89.1390 89.5962 270.9173 687.0500 690.1656 690.6040 691.7606 693.4395 694.8587 695.0969 695.6312 698.5413 890.6025 891.3751 900.2298 0.0000000 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 0.692147 -0.418156 -0.386598 -0.413736 -0.760325 0.442674 0.455497 0.428056 -0.889775 0.491409 -0.871267 0.481807 0.452358 0.435521 -0.851505 0.468649 -0.862145 0.432202 0.482817 -0.879525 0.431522 0.468289 -0.898123 0.470608 0.458647 -0.895550 0.492794 0.498577 -0.860125 0.449245 0.454012 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 4.3079 9.4182 9.3866 9.4137 8.7603 0.5573 0.5445 0.5719 8.8898 0.5086 8.8713 0.5182 0.5476 0.5645 8.8515 0.5314 8.8621 0.5678 0.5172 8.8795 0.5685 0.5317 8.8981 0.5294 0.5414 8.8956 0.5072 0.5014 8.8601 0.5508 0.5460 5.0000 9.0000 9.0000 9.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6921 -0.4182 -0.3866 -0.4137 -0.7603 0.4427 0.4555 0.4281 -0.8898 0.4914 -0.8713 0.4818 0.4524 0.4355 -0.8515 0.4686 -0.8621 0.4322 0.4828 -0.8795 0.4315 0.4683 -0.8981 0.4706 0.4586 -0.8956 0.4928 0.4986 -0.8601 0.4492 0.4540 3.6788 0.9950 1.0257 0.9833 1.8784 0.7845 0.8100 0.7975 1.6786 0.7869 1.6894 0.7811 0.8158 0.7930 1.6966 0.7964 1.6975 0.7947 0.7882 1.6837 0.7952 0.8077 1.6771 0.8066 0.8063 1.6843 0.7882 0.7724 1.6976 0.8129 0.7877 3.6788 0.9950 1.0257 0.9833 1.8784 0.7845 0.8100 0.7975 1.6786 0.7869 1.6894 0.7811 0.8158 0.7930 1.6966 0.7964 1.6975 0.7947 0.7882 1.6837 0.7952 0.8077 1.6771 0.8066 0.8063 1.6843 0.7882 0.7724 1.6976 0.8129 0.7877 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.8430 0.9703 0.9012 0.8238 0.1114 0.7734 0.1024 0.1360 0.7067 0.1006 0.7974 0.2343 0.6893 0.5489 0.6630 0.7904 0.1249 0.6877 0.1593 0.7933 0.6454 0.2060 0.7931 0.6296 0.1719 0.6429 0.7006 0.2795 0.5767 0.4913 0.7147 0.7609 0 1 0 2 0 3 0 4 1 11 4 5 4 15 4 18 6 8 6 10 7 14 8 9 8 12 9 25 10 11 10 13 12 19 14 15 14 23 16 17 16 18 16 26 19 20 19 21 21 28 22 23 22 24 22 27 25 26 25 27 28 29 28 30 -0.013845220 -1010.463271714755 -11.09257 11.23146 0.13888 7.19097 -7.23452 -0.04355 -5.15299 6.42843 1.27544 1.28372 3.26295 Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:1.3708,-.8235,.5485;1.7396,-.1137,1.7302;1.2734,-2.179,.8565;.1406,-.3377,.1148;2.324,-.5651,-.5302;3.1936,-.9303,-.3506;-1.4427,1.7281,1.4398;.578,-2.3984,-2.4439;-1.9385,2.0175,.6555;-1.067,2.2203,-.5711;-.6142,.713,2.8535;.2768,.4847,2.5351;-2.4622,1.2322,.4042;-.5185,.9958,3.7647;.7969,-1.5152,-2.7481;1.4257,-1.1827,-2.0853;1.981,2.0839,-1.0917;2.2796,2.5426,-.3032;2.2026,1.1392,-.9417;-2.9434,-.4548,-.1916;-3.8754,-.6782,-.2245;-2.55,-1.0036,.5327;-1.3434,.1378,-2.522;-.5878,-.4859,-2.6471;-1.9042,-.2434,-1.8234;-.5737,2.2354,-1.4732;.4249,2.1989,-1.3178;-.8796,1.3497,-1.9859;-1.8869,-1.7384,1.9116;-1.531,-.9695,2.3849;-1.1031,-2.218,1.6258; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1123.6433250345 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 2.017e-02 Time for diagonalization 0.020 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.032 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 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:1.3708,-.8235,.5485;1.7396,-.1137,1.7302;1.2734,-2.179,.8565;.1406,-.3377,.1148;2.324,-.5651,-.5302;3.1936,-.9303,-.3506;-1.4427,1.7281,1.4398;.578,-2.3984,-2.4439;-1.9385,2.0175,.6555;-1.067,2.2203,-.5711;-.6142,.713,2.8535;.2768,.4847,2.5351;-2.4622,1.2322,.4042;-.5185,.9958,3.7647;.7969,-1.5152,-2.7481;1.4257,-1.1827,-2.0853;1.981,2.0839,-1.0917;2.2796,2.5426,-.3032;2.2026,1.1392,-.9417;-2.9434,-.4548,-.1916;-3.8754,-.6782,-.2245;-2.55,-1.0036,.5327;-1.3434,.1378,-2.522;-.5878,-.4859,-2.6471;-1.9042,-.2434,-1.8234;-.5737,2.2354,-1.4732;.4249,2.1989,-1.3178;-.8796,1.3497,-1.9859;-1.8869,-1.7384,1.9116;-1.531,-.9695,2.3849;-1.1031,-2.218,1.6258; -1010.56286743 1123.64332503 -2134.20619246 -3640.55377327 1506.34758081 -2014.95638331 1004.39351589 2.00614236 61.000040691643 61.000040691643 122.000081383286 -64.254096964066 -5.532048536290 -69.786145500357 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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-11.6370 -11.2683 -11.0867 -10.8732 -10.6313 -10.5528 -10.3041 -10.2780 -10.2328 -10.1736 -10.0970 2.3433 3.0958 3.3497 3.6846 4.1998 4.4879 5.2195 5.9868 6.4772 6.8247 7.1284 7.4701 7.8072 8.0766 8.4594 8.8377 8.9053 9.3421 9.8125 10.0053 10.2412 10.9777 13.0003 13.2813 13.6909 15.5318 20.4180 21.0686 22.4272 22.9157 23.0012 23.3240 23.4329 23.7760 23.9229 24.4179 24.7418 24.8609 25.1127 25.4675 26.0230 26.2246 26.3891 26.5166 26.6946 26.9384 27.3419 27.7741 27.9168 28.3494 28.5453 29.0161 29.4348 29.9162 29.9927 30.2004 30.7991 31.1027 31.3239 31.5761 31.7962 32.1556 32.3117 32.6664 32.8165 32.8767 33.2099 33.8690 33.9632 34.3844 34.5315 35.3814 35.7193 35.9132 35.9581 36.4831 36.8403 37.1521 37.5503 37.7783 38.0468 38.3566 38.6724 38.8527 39.8771 40.4677 41.2734 41.7947 45.8336 46.1799 46.6763 46.8495 46.9229 47.2107 47.5051 47.5473 47.7712 47.8056 47.8963 48.0150 48.0657 48.1433 48.2272 48.2758 48.3053 48.3984 48.4809 48.5861 48.6453 48.7873 49.2737 49.4312 49.5162 49.6344 49.9903 50.3076 50.4719 50.8683 51.4836 52.2783 52.6177 53.0477 53.5416 53.9736 53.9862 54.0769 54.5351 55.3335 56.2907 57.2157 63.0947 66.0770 66.4658 67.1339 67.5985 67.9369 68.0329 68.8454 69.1441 69.3818 70.0672 71.5468 72.8375 72.8800 73.3582 73.6181 73.7262 74.4648 74.7094 74.8190 75.0748 77.3780 79.5365 83.7704 88.2352 89.1336 89.6044 270.9121 687.0530 690.1677 690.5963 691.7551 693.4406 694.8628 695.1023 695.6275 698.5246 890.6002 891.3805 900.2342 0.0000000 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 0.692209 -0.418372 -0.386619 -0.413395 -0.760487 0.442713 0.455374 0.427883 -0.889862 0.491528 -0.871192 0.481704 0.452376 0.435522 -0.851764 0.468875 -0.861838 0.432254 0.482783 -0.879478 0.431382 0.468244 -0.898072 0.470601 0.458484 -0.895561 0.492913 0.498718 -0.860145 0.449263 0.453961 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 4.3078 9.4184 9.3866 9.4134 8.7605 0.5573 0.5446 0.5721 8.8899 0.5085 8.8712 0.5183 0.5476 0.5645 8.8518 0.5311 8.8618 0.5677 0.5172 8.8795 0.5686 0.5318 8.8981 0.5294 0.5415 8.8956 0.5071 0.5013 8.8601 0.5507 0.5460 5.0000 9.0000 9.0000 9.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6922 -0.4184 -0.3866 -0.4134 -0.7605 0.4427 0.4554 0.4279 -0.8899 0.4915 -0.8712 0.4817 0.4524 0.4355 -0.8518 0.4689 -0.8618 0.4323 0.4828 -0.8795 0.4314 0.4682 -0.8981 0.4706 0.4585 -0.8956 0.4929 0.4987 -0.8601 0.4493 0.4540 3.6787 0.9946 1.0258 0.9838 1.8783 0.7845 0.8100 0.7976 1.6785 0.7868 1.6894 0.7812 0.8158 0.7930 1.6962 0.7962 1.6981 0.7946 0.7883 1.6836 0.7953 0.8078 1.6771 0.8066 0.8063 1.6844 0.7881 0.7724 1.6976 0.8128 0.7878 3.6787 0.9946 1.0258 0.9838 1.8783 0.7845 0.8100 0.7976 1.6785 0.7868 1.6894 0.7812 0.8158 0.7930 1.6962 0.7962 1.6981 0.7946 0.7883 1.6836 0.7953 0.8078 1.6771 0.8066 0.8063 1.6844 0.7881 0.7724 1.6976 0.8128 0.7878 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8427 0.9701 0.9017 0.8233 0.1113 0.7734 0.1027 0.1361 0.7068 0.1006 0.7976 0.2341 0.6891 0.5490 0.6631 0.7904 0.1251 0.6872 0.1593 0.7933 0.6455 0.2063 0.7932 0.6298 0.1719 0.6429 0.7012 0.2790 0.5763 0.4918 0.7148 0.7608 0 1 0 2 0 3 0 4 1 11 4 5 4 15 4 18 6 8 6 10 7 14 8 9 8 12 9 25 10 11 10 13 12 19 14 15 14 23 16 17 16 18 16 26 19 20 19 21 21 28 22 23 22 24 22 27 25 26 25 27 28 29 28 30 -0.013847478 -1010.463280946095 -11.09223 11.22717 0.13494 7.14559 -7.19558 -0.05000 -5.14382 6.42027 1.27645 1.28453 3.26503 Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:1.3683,-.8151,.545;1.7391,-.092,1.7186;1.2707,-2.1674,.8667;.1379,-.3329,.1091;2.3207,-.5687,-.5375;3.1891,-.9363,-.3569;-1.4456,1.7297,1.4401;.574,-2.4038,-2.4546;-1.9393,2.0166,.6536;-1.0637,2.2181,-.571;-.6167,.7141,2.8555;.2748,.49,2.5354;-2.4606,1.2296,.4022;-.5208,.9963,3.7669;.7947,-1.5178,-2.7523;1.4223,-1.1891,-2.0861;1.983,2.084,-1.0809;2.2731,2.5291,-.2813;2.2045,1.1373,-.9428;-2.9425,-.4567,-.1886;-3.8746,-.6801,-.218;-2.5468,-1.0055,.5344;-1.3424,.1392,-2.5257;-.5878,-.4852,-2.6524;-1.9021,-.2428,-1.8272;-.5694,2.2349,-1.4725;.4291,2.1993,-1.3155;-.873,1.3497,-1.9858;-1.8832,-1.7414,1.9134;-1.529,-.9725,2.3877;-1.0981,-2.2192,1.6276; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1123.9862037916 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 2.012e-02 Time for diagonalization 0.021 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.032 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 4 211.8008096 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-11.6404 -11.2760 -11.0921 -10.8736 -10.6322 -10.5462 -10.3024 -10.2760 -10.2316 -10.1774 -10.0942 2.3419 3.0962 3.3496 3.6830 4.1946 4.4920 5.2212 5.9808 6.4759 6.8209 7.1308 7.4705 7.8096 8.0802 8.4545 8.8361 8.8963 9.3391 9.8057 10.0027 10.2337 10.9746 12.9942 13.2783 13.6746 15.5220 20.4120 21.0722 22.4288 22.9230 23.0056 23.3314 23.4398 23.7708 23.9320 24.4089 24.7464 24.8664 25.1046 25.4694 26.0296 26.2260 26.3918 26.5219 26.6840 26.9306 27.3464 27.7688 27.9263 28.3397 28.5485 29.0130 29.4424 29.9039 29.9869 30.2018 30.7903 31.1133 31.3118 31.5597 31.8273 32.1601 32.2969 32.6729 32.8129 32.8663 33.2100 33.8584 33.9645 34.3853 34.5271 35.3714 35.7091 35.9069 35.9658 36.5055 36.8331 37.1582 37.5393 37.7948 38.0466 38.3676 38.6896 38.8640 39.8745 40.5013 41.2598 41.7979 45.8192 46.1555 46.6784 46.8458 46.9196 47.2136 47.5106 47.5365 47.7705 47.8004 47.8952 48.0269 48.0747 48.1486 48.2304 48.2737 48.3082 48.3992 48.4814 48.5916 48.6480 48.7903 49.2565 49.4235 49.5126 49.6377 49.9883 50.3109 50.4733 50.8766 51.4825 52.2824 52.6310 53.0619 53.5367 53.9654 53.9971 54.0745 54.5435 55.3377 56.2831 57.2403 63.0829 66.0838 66.4653 67.1023 67.5840 67.9421 68.0374 68.8482 69.1267 69.3845 70.0543 71.5202 72.8376 72.8841 73.3498 73.6266 73.7320 74.4485 74.7028 74.8110 75.0793 77.3832 79.4970 83.7644 88.2368 89.1167 89.6123 270.8990 687.0579 690.1792 690.5693 691.7486 693.4410 694.8735 695.1150 695.6171 698.5251 890.5900 891.3885 900.2414 -0.0000000 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 0.692287 -0.418883 -0.386565 -0.412844 -0.760724 0.442840 0.455112 0.427376 -0.889751 0.491547 -0.871049 0.481508 0.452485 0.435491 -0.851919 0.469070 -0.861510 0.432556 0.482752 -0.879339 0.431275 0.468142 -0.897612 0.470495 0.458133 -0.895360 0.493074 0.498616 -0.860179 0.449169 0.453807 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 4.3077 9.4189 9.3866 9.4128 8.7607 0.5572 0.5449 0.5726 8.8898 0.5085 8.8710 0.5185 0.5475 0.5645 8.8519 0.5309 8.8615 0.5674 0.5172 8.8793 0.5687 0.5319 8.8976 0.5295 0.5419 8.8954 0.5069 0.5014 8.8602 0.5508 0.5462 5.0000 9.0000 9.0000 9.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6923 -0.4189 -0.3866 -0.4128 -0.7607 0.4428 0.4551 0.4274 -0.8898 0.4915 -0.8710 0.4815 0.4525 0.4355 -0.8519 0.4691 -0.8615 0.4326 0.4828 -0.8793 0.4313 0.4681 -0.8976 0.4705 0.4581 -0.8954 0.4931 0.4986 -0.8602 0.4492 0.4538 3.6786 0.9938 1.0261 0.9847 1.8781 0.7845 0.8102 0.7981 1.6787 0.7869 1.6892 0.7813 0.8158 0.7931 1.6956 0.7961 1.6991 0.7945 0.7883 1.6835 0.7954 0.8078 1.6776 0.8067 0.8065 1.6847 0.7880 0.7727 1.6974 0.8128 0.7881 3.6786 0.9938 1.0261 0.9847 1.8781 0.7845 0.8102 0.7981 1.6787 0.7869 1.6892 0.7813 0.8158 0.7931 1.6956 0.7961 1.6991 0.7945 0.7883 1.6835 0.7954 0.8078 1.6776 0.8067 0.8065 1.6847 0.7880 0.7727 1.6974 0.8128 0.7881 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.8417 0.9698 0.9026 0.8225 0.1112 0.7733 0.1034 0.1360 0.7073 0.1003 0.7980 0.2343 0.6886 0.5489 0.6635 0.7905 0.1255 0.6864 0.1592 0.7929 0.6456 0.2066 0.7933 0.6301 0.1716 0.6432 0.7023 0.2784 0.5759 0.4926 0.7152 0.7606 0 1 0 2 0 3 0 4 1 11 4 5 4 15 4 18 6 8 6 10 7 14 8 9 8 12 9 25 10 11 10 13 12 19 14 15 14 23 16 17 16 18 16 26 19 20 19 21 21 28 22 23 22 24 22 27 25 26 25 27 28 29 28 30 -0.013856477 -1010.463288352381 -11.07523 11.21372 0.13850 7.03293 -7.10897 -0.07604 -5.11645 6.39734 1.28088 1.29059 3.28043 Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:1.3659,-.8095,.5426;1.7383,-.0779,1.7108;1.2677,-2.1596,.8729;.1353,-.3297,.1051;2.3174,-.571,-.5422;3.1847,-.9408,-.3611;-1.4472,1.7303,1.4399;.5719,-2.4062,-2.4604;-1.94,2.0155,.6523;-1.0639,2.2186,-.5713;-.618,.7143,2.8572;.2738,.4961,2.5341;-2.4591,1.2271,.4005;-.5214,.9962,3.7686;.794,-1.5203,-2.7554;1.421,-1.1935,-2.0875;1.985,2.0838,-1.074;2.2686,2.5188,-.2664;2.2065,1.1356,-.9458;-2.9413,-.4582,-.1874;-3.8737,-.6809,-.2145;-2.5448,-1.0068,.5351;-1.3403,.1399,-2.5277;-.5868,-.4857,-2.6546;-1.9009,-.242,-1.8299;-.5667,2.2352,-1.4713;.4315,2.1972,-1.3103;-.8705,1.3514,-1.9858;-1.8797,-1.7436,1.9146;-1.528,-.9737,2.3893;-1.0933,-2.2192,1.6292; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1124.3147115676 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 2.012e-02 Time for diagonalization 0.020 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.032 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 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:1.3659,-.8095,.5426;1.7383,-.0779,1.7108;1.2677,-2.1596,.8729;.1353,-.3297,.1051;2.3174,-.571,-.5422;3.1847,-.9408,-.3611;-1.4472,1.7303,1.4399;.5719,-2.4062,-2.4604;-1.94,2.0155,.6523;-1.0639,2.2186,-.5713;-.618,.7143,2.8572;.2738,.4961,2.5341;-2.4591,1.2271,.4005;-.5214,.9962,3.7686;.794,-1.5203,-2.7554;1.421,-1.1935,-2.0875;1.985,2.0838,-1.074;2.2686,2.5188,-.2664;2.2065,1.1356,-.9458;-2.9413,-.4582,-.1874;-3.8737,-.6809,-.2145;-2.5448,-1.0068,.5351;-1.3403,.1399,-2.5277;-.5868,-.4857,-2.6546;-1.9009,-.242,-1.8299;-.5667,2.2352,-1.4713;.4315,2.1972,-1.3103;-.8705,1.3514,-1.9858;-1.8797,-1.7436,1.9146;-1.528,-.9737,2.3893;-1.0933,-2.2192,1.6292; -1010.56301779 1124.31471157 -2134.87772935 -3641.88455497 1507.00682561 -2014.95498728 1004.39196950 2.00614406 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10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:1.3652,-.8097,.5421;1.738,-.0791,1.7104;1.2664,-2.1595,.872;.1346,-.3292,.105;2.3167,-.5713,-.5424;3.1837,-.942,-.3611;-1.4479,1.7309,1.4399;.5721,-2.4057,-2.4589;-1.9406,2.015,.6519;-1.0651,2.2192,-.5711;-.6171,.716,2.8568;.2741,.4946,2.5347;-2.4597,1.2263,.4008;-.5206,.9958,3.7689;.7945,-1.521,-2.7554;1.421,-1.1931,-2.0878;1.9849,2.0832,-1.0736;2.2682,2.5191,-.2672;2.2065,1.1355,-.9445;-2.9407,-.4581,-.1883;-3.873,-.6809,-.2153;-2.5441,-1.0071,.5339;-1.3398,.1397,-2.5272;-.5861,-.4857,-2.6545;-1.9004,-.2424,-1.8295;-.5671,2.2356,-1.4711;.4309,2.1973,-1.3094;-.8706,1.3515,-1.9854;-1.8787,-1.7425,1.9148;-1.5268,-.9726,2.3893;-1.0924,-2.2184,1.6293; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1124.4616539084 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 2.009e-02 Time for diagonalization 0.014 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 0.023 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 4 211.8008096 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13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:1.365,-.8103,.5421;1.7376,-.0802,1.7107;1.2659,-2.1601,.8718;.1344,-.3296,.1049;2.3165,-.5716,-.5422;3.1833,-.9426,-.361;-1.4479,1.731,1.4396;.5721,-2.4057,-2.4587;-1.9409,2.015,.6518;-1.0654,2.219,-.5708;-.6169,.7159,2.8572;.2744,.4965,2.5336;-2.4595,1.226,.4004;-.5196,.996,3.769;.7945,-1.5209,-2.7553;1.4211,-1.1932,-2.0878;1.9847,2.0836,-1.0732;2.2672,2.5183,-.2656;2.2058,1.1356,-.9452;-2.9403,-.4583,-.1886;-3.8726,-.6813,-.2157;-2.5436,-1.0069,.5337;-1.3397,.1399,-2.5272;-.5861,-.4856,-2.6547;-1.9002,-.2422,-1.8293;-.5675,2.2358,-1.471;.4305,2.198,-1.3096;-.8702,1.3514,-1.9851;-1.8783,-1.7423,1.9149;-1.5266,-.972,2.3889;-1.0918,-2.2178,1.6294; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1124.4715251022 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 2.010e-02 Time for diagonalization 0.015 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.026 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 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:1.365,-.8103,.5421;1.7376,-.0802,1.7107;1.2659,-2.1601,.8718;.1344,-.3296,.1049;2.3165,-.5716,-.5422;3.1833,-.9426,-.361;-1.4479,1.731,1.4396;.5721,-2.4057,-2.4587;-1.9409,2.015,.6518;-1.0654,2.219,-.5708;-.6169,.7159,2.8572;.2744,.4965,2.5336;-2.4595,1.226,.4004;-.5196,.996,3.769;.7945,-1.5209,-2.7553;1.4211,-1.1932,-2.0878;1.9847,2.0836,-1.0732;2.2672,2.5183,-.2656;2.2058,1.1356,-.9452;-2.9403,-.4583,-.1886;-3.8726,-.6813,-.2157;-2.5436,-1.0069,.5337;-1.3397,.1399,-2.5272;-.5861,-.4856,-2.6547;-1.9002,-.2422,-1.8293;-.5675,2.2358,-1.471;.4305,2.198,-1.3096;-.8702,1.3514,-1.9851;-1.8783,-1.7423,1.9149;-1.5266,-.972,2.3889;-1.0918,-2.2178,1.6294; -1010.56307158 1124.47152510 -2135.03459668 -3642.19258622 1507.15798953 -2014.95825336 1004.39518178 2.00614090 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-11.6428 -11.2828 -11.0994 -10.8744 -10.6326 -10.5493 -10.3030 -10.2766 -10.2277 -10.1827 -10.0956 2.3412 3.0993 3.3481 3.6873 4.1966 4.4999 5.2211 5.9781 6.4782 6.8190 7.1345 7.4733 7.8104 8.0849 8.4486 8.8376 8.8915 9.3368 9.8073 9.9942 10.2277 10.9699 12.9926 13.2797 13.6703 15.5202 20.4073 21.0748 22.4252 22.9282 23.0120 23.3310 23.4488 23.7689 23.9369 24.4020 24.7458 24.8667 25.0996 25.4688 26.0317 26.2267 26.3892 26.5277 26.6799 26.9392 27.3451 27.7609 27.9327 28.3318 28.5479 29.0131 29.4463 29.8919 29.9830 30.2006 30.7834 31.1254 31.3059 31.5481 31.8511 32.1598 32.2862 32.6717 32.8079 32.8619 33.2032 33.8568 33.9649 34.3847 34.5218 35.3697 35.7105 35.9043 35.9750 36.5344 36.8308 37.1667 37.5396 37.8032 38.0566 38.3854 38.7077 38.8845 39.8701 40.5340 41.2621 41.8048 45.8101 46.1515 46.6820 46.8437 46.9212 47.2167 47.5122 47.5293 47.7727 47.7953 47.8919 48.0297 48.0748 48.1465 48.2333 48.2768 48.3085 48.3992 48.4783 48.5930 48.6470 48.7899 49.2474 49.4240 49.5094 49.6411 49.9882 50.3073 50.4746 50.8880 51.4793 52.2917 52.6367 53.0699 53.5380 53.9593 54.0025 54.0761 54.5416 55.3434 56.2782 57.2590 63.0989 66.0946 66.4722 67.0844 67.6015 67.9500 68.0435 68.8547 69.1255 69.3916 70.0459 71.5181 72.8472 72.8973 73.3560 73.6440 73.7334 74.4492 74.6944 74.7956 75.0715 77.3671 79.4728 83.7732 88.2492 89.1251 89.6139 270.9080 687.0638 690.1884 690.5559 691.7480 693.4378 694.8763 695.1198 695.6099 698.5232 890.5837 891.4015 900.2523 -0.0000000 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 0.691673 -0.419074 -0.386169 -0.412740 -0.760510 0.442921 0.455081 0.427347 -0.889881 0.491622 -0.871069 0.481401 0.452711 0.435529 -0.852334 0.469162 -0.860929 0.432702 0.482621 -0.879135 0.431312 0.468132 -0.897597 0.470446 0.457996 -0.895122 0.492915 0.498566 -0.860355 0.449021 0.453757 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 4.3083 9.4191 9.3862 9.4127 8.7605 0.5571 0.5449 0.5727 8.8899 0.5084 8.8711 0.5186 0.5473 0.5645 8.8523 0.5308 8.8609 0.5673 0.5174 8.8791 0.5687 0.5319 8.8976 0.5296 0.5420 8.8951 0.5071 0.5014 8.8604 0.5510 0.5462 5.0000 9.0000 9.0000 9.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6917 -0.4191 -0.3862 -0.4127 -0.7605 0.4429 0.4551 0.4273 -0.8899 0.4916 -0.8711 0.4814 0.4527 0.4355 -0.8523 0.4692 -0.8609 0.4327 0.4826 -0.8791 0.4313 0.4681 -0.8976 0.4704 0.4580 -0.8951 0.4929 0.4986 -0.8604 0.4490 0.4538 3.6794 0.9935 1.0267 0.9849 1.8785 0.7844 0.8102 0.7980 1.6786 0.7867 1.6890 0.7814 0.8157 0.7930 1.6951 0.7961 1.7002 0.7944 0.7884 1.6838 0.7953 0.8079 1.6776 0.8067 0.8065 1.6852 0.7881 0.7728 1.6971 0.8129 0.7884 3.6794 0.9935 1.0267 0.9849 1.8785 0.7844 0.8102 0.7980 1.6786 0.7867 1.6890 0.7814 0.8157 0.7930 1.6951 0.7961 1.7002 0.7944 0.7884 1.6838 0.7953 0.8079 1.6776 0.8067 0.8065 1.6852 0.7881 0.7728 1.6971 0.8129 0.7884 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8413 0.9698 0.9028 0.8227 0.1111 0.7733 0.1039 0.1358 0.7076 0.1000 0.7981 0.2345 0.6879 0.5486 0.6636 0.7905 0.1261 0.6859 0.1592 0.7927 0.6461 0.2069 0.7933 0.6305 0.1713 0.6433 0.7028 0.2777 0.5757 0.4934 0.7153 0.7603 0 1 0 2 0 3 0 4 1 11 4 5 4 15 4 18 6 8 6 10 7 14 8 9 8 12 9 25 10 11 10 13 12 19 14 15 14 23 16 17 16 18 16 26 19 20 19 21 21 28 22 23 22 24 22 27 25 26 25 27 28 29 28 30 -0.013869624 -1010.463287939389 -11.05185 11.18868 0.13683 6.96947 -7.05841 -0.08894 -5.09223 6.37869 1.28646 1.29677 3.29613 Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:1.365,-.8103,.5421;1.7376,-.0802,1.7107;1.2659,-2.1601,.8718;.1344,-.3296,.1049;2.3165,-.5716,-.5422;3.1833,-.9426,-.361;-1.4479,1.731,1.4396;.5721,-2.4057,-2.4587;-1.9409,2.015,.6518;-1.0654,2.219,-.5708;-.6169,.7159,2.8572;.2744,.4965,2.5336;-2.4595,1.226,.4004;-.5196,.996,3.769;.7945,-1.5209,-2.7553;1.4211,-1.1932,-2.0878;1.9847,2.0836,-1.0732;2.2672,2.5183,-.2656;2.2058,1.1356,-.9452;-2.9403,-.4583,-.1886;-3.8726,-.6813,-.2157;-2.5436,-1.0069,.5337;-1.3397,.1399,-2.5272;-.5861,-.4856,-2.6547;-1.9002,-.2422,-1.8293;-.5675,2.2358,-1.471;.4305,2.198,-1.3096;-.8702,1.3514,-1.9851;-1.8783,-1.7423,1.9149;-1.5266,-.972,2.3889;-1.0918,-2.2178,1.6294; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1124.4715251022 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 2.010e-02 Time for diagonalization 0.015 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.027 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 4 211.8008096 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