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:1.1947,-1.1413,.1859;1.0268,-2.5079,-.1285;.0153,-.4635,-.1305;1.4532,-1.0334,1.5646;2.2486,-.5244,-.6101;3.1042,-.9356,-.4696;2.0643,1.4402,-.2906;-.0155,-.1125,2.5758;1.6764,2.3279,-.375;.7126,2.1934,-1.4608;-2.7316,-.494,.9296;-3.6599,-.6081,1.1417;1.1103,2.4612,.4142;-2.3897,-1.3883,.7002;-.7787,.4401,2.7887;-1.5054,.0758,2.2528;.9822,-.222,-3.0486;.384,-.9721,-3.0852;1.5755,-.4106,-2.2915;-1.7588,-3.0019,.5062;-.8792,-2.9003,.1155;-1.5912,-3.4078,1.36;-2.0193,1.8446,-.6056;-1.6052,2.2873,.1586;-2.2712,.9687,-.2624;-.0358,1.9642,-2.1592;.2605,1.0893,-2.5821;-.8992,1.8357,-1.6006;-.3219,2.6515,1.488;-.3772,3.4086,2.0743;-.4634,1.8366,2.0512; 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 1121.5990597395 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 2.076e-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 0.049 sec Total time needed 0.069 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:1.1947,-1.1413,.1859;1.0268,-2.5079,-.1285;.0153,-.4635,-.1305;1.4532,-1.0334,1.5646;2.2486,-.5244,-.6101;3.1042,-.9356,-.4696;2.0643,1.4402,-.2906;-.0155,-.1125,2.5758;1.6764,2.3279,-.375;.7126,2.1934,-1.4608;-2.7316,-.494,.9296;-3.6599,-.6081,1.1417;1.1103,2.4612,.4142;-2.3897,-1.3883,.7002;-.7787,.4401,2.7887;-1.5054,.0758,2.2528;.9822,-.222,-3.0486;.384,-.9721,-3.0852;1.5755,-.4106,-2.2915;-1.7588,-3.0019,.5062;-.8792,-2.9003,.1155;-1.5912,-3.4078,1.36;-2.0193,1.8446,-.6056;-1.6052,2.2873,.1586;-2.2712,.9687,-.2624;-.0358,1.9642,-2.1592;.2605,1.0893,-2.5821;-.8992,1.8357,-1.6006;-.3219,2.6515,1.488;-.3772,3.4086,2.0743;-.4634,1.8366,2.0512; -1010.56471042 1121.59905974 -2132.16377016 -3636.41924232 1504.25547216 -2014.93949586 1004.37478544 2.00616296 60.999900566129 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-11.0228 -10.6796 -10.6529 -10.6022 -10.4824 -10.4314 -10.3968 -10.1102 -10.0518 2.3722 3.1623 3.3024 3.8865 4.0818 5.0729 5.1595 5.6203 6.2688 6.8969 7.3158 7.4942 7.6675 8.1477 8.4139 8.6525 9.1616 9.4269 9.6832 9.7745 9.9539 11.0583 13.2508 13.4616 13.6025 15.5875 19.9167 21.1567 22.3646 22.9388 23.1271 23.3729 23.3871 23.6487 23.8149 24.1681 24.4110 24.8126 25.1843 25.4326 25.7793 26.0257 26.3247 26.5014 26.9599 27.1874 27.4335 27.8327 27.9443 28.2963 28.6875 29.1242 29.5264 29.8758 30.1882 30.7708 30.8278 31.1250 31.3816 31.5871 31.8504 32.1727 32.4476 32.6716 32.7685 33.0351 33.2923 33.5229 33.8283 34.3378 34.5195 34.5778 35.1143 35.5486 35.8373 36.4400 37.1291 37.2470 37.7759 37.9813 38.2582 38.3862 38.4803 39.2095 40.0584 40.6460 40.7324 42.8103 45.8186 46.2916 46.5124 46.7347 46.8143 47.0176 47.4742 47.5483 47.6693 47.8126 47.9448 48.0246 48.0807 48.0912 48.1952 48.2330 48.2681 48.3947 48.4239 48.5748 48.6984 49.0443 49.2827 49.4538 49.6399 49.7271 49.9059 50.0093 50.4215 51.0268 51.3154 51.8515 52.0838 52.3253 53.2497 53.6205 53.7833 54.0940 54.8448 55.2846 56.3151 57.3123 63.2297 66.1480 66.6864 66.9495 67.4611 67.9002 68.1619 68.2877 68.4553 69.3074 69.9028 71.7572 72.1690 72.7493 73.1231 73.3156 73.4187 73.7932 73.9775 74.5815 76.0192 76.5461 78.6334 83.9588 88.4440 89.3237 89.4780 270.8708 686.8746 689.2134 691.0161 693.0210 693.3990 694.5334 694.6661 695.8238 698.0895 890.9697 891.1523 900.1094 -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 0.688621 -0.407093 -0.419567 -0.396398 -0.755551 0.441479 0.471233 0.460892 -0.886287 0.487871 -0.874839 0.428973 0.465169 0.471896 -0.885150 0.450025 -0.855229 0.440452 0.478390 -0.851789 0.474377 0.429653 -0.888942 0.452190 0.463515 -0.885784 0.490700 0.496645 -0.889672 0.433681 0.470539 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 4.3114 9.4071 9.4196 9.3964 8.7556 0.5585 0.5288 0.5391 8.8863 0.5121 8.8748 0.5710 0.5348 0.5281 8.8852 0.5500 8.8552 0.5595 0.5216 8.8518 0.5256 0.5703 8.8889 0.5478 0.5365 8.8858 0.5093 0.5034 8.8897 0.5663 0.5295 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 0.6886 -0.4071 -0.4196 -0.3964 -0.7556 0.4415 0.4712 0.4609 -0.8863 0.4879 -0.8748 0.4290 0.4652 0.4719 -0.8852 0.4500 -0.8552 0.4405 0.4784 -0.8518 0.4744 0.4297 -0.8889 0.4522 0.4635 -0.8858 0.4907 0.4966 -0.8897 0.4337 0.4705 3.6843 1.0065 0.9742 1.0219 1.8811 0.7852 0.7927 0.7979 1.6942 0.7870 1.6888 0.7970 0.8047 0.8018 1.6770 0.8171 1.7127 0.7888 0.7916 1.6940 0.7875 0.7961 1.6831 0.8144 0.8038 1.6979 0.7899 0.7804 1.6767 0.7943 0.8047 3.6843 1.0065 0.9742 1.0219 1.8811 0.7852 0.7927 0.7979 1.6942 0.7870 1.6888 0.7970 0.8047 0.8018 1.6770 0.8171 1.7127 0.7888 0.7916 1.6940 0.7875 0.7961 1.6831 0.8144 0.8038 1.6979 0.7899 0.7804 1.6767 0.7943 0.8047 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8884 0.8927 0.9153 0.8500 0.7744 0.1264 0.6953 0.7218 0.2632 0.6721 0.5236 0.7945 0.6448 0.1137 0.1295 0.1497 0.7001 0.2016 0.7864 0.6589 0.2150 0.7006 0.7974 0.6958 0.6987 0.2401 0.1168 0.5715 0.5360 0.7909 0.5999 0 1 0 2 0 3 0 4 4 5 4 18 6 8 7 14 8 9 8 12 9 25 10 11 10 13 10 15 12 28 13 19 14 15 14 30 16 17 16 18 16 26 19 20 19 21 22 23 22 24 22 27 23 28 25 26 25 27 28 29 28 30 -0.013900891 -1010.462963274687 -9.88979 9.10731 -0.78249 11.18614 -11.45384 -0.26770 -1.21524 1.84046 0.62522 1.03675 2.63521 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:1.1942,-1.1424,.1849;1.0297,-2.5093,-.1307;.0131,-.4678,-.1313;1.4515,-1.0372,1.5638;2.2482,-.5229,-.6101;3.1044,-.933,-.4685;2.0646,1.4429,-.2901;-.016,-.1123,2.5755;1.6764,2.3301,-.3763;.7094,2.1939,-1.46;-2.7333,-.492,.9318;-3.6616,-.6076,1.1431;1.1108,2.4642,.4131;-2.3885,-1.3858,.7044;-.7785,.4407,2.7902;-1.5058,.0765,2.2551;.9834,-.2253,-3.0498;.3865,-.977,-3.0818;1.5777,-.4109,-2.2924;-1.7567,-2.995,.5021;-.8745,-2.8961,.1171;-1.5965,-3.4138,1.3507;-2.0195,1.8448,-.6058;-1.6057,2.2886,.1579;-2.2675,.968,-.2624;-.0358,1.9607,-2.16;.2576,1.0812,-2.575;-.9036,1.8421,-1.6056;-.3227,2.652,1.4891;-.378,3.4086,2.0758;-.4581,1.8356,2.052; 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 1121.5103598435 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 2.083e-02 Time for diagonalization 0.019 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.034 sec Total time needed 0.055 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:1.1942,-1.1424,.1849;1.0297,-2.5093,-.1307;.0131,-.4678,-.1313;1.4515,-1.0372,1.5638;2.2482,-.5229,-.6101;3.1044,-.933,-.4685;2.0646,1.4429,-.2901;-.016,-.1123,2.5755;1.6764,2.3301,-.3763;.7094,2.1939,-1.46;-2.7333,-.492,.9318;-3.6616,-.6076,1.1431;1.1108,2.4642,.4131;-2.3885,-1.3858,.7044;-.7785,.4407,2.7902;-1.5058,.0765,2.2551;.9834,-.2253,-3.0498;.3865,-.977,-3.0818;1.5777,-.4109,-2.2924;-1.7567,-2.995,.5021;-.8745,-2.8961,.1171;-1.5965,-3.4138,1.3507;-2.0195,1.8448,-.6058;-1.6057,2.2886,.1579;-2.2675,.968,-.2624;-.0358,1.9607,-2.16;.2576,1.0812,-2.575;-.9036,1.8421,-1.6056;-.3227,2.652,1.4891;-.378,3.4086,2.0758;-.4581,1.8356,2.052; -1010.56471415 1121.51035984 -2132.07507399 -3636.23876866 1504.16369467 -2014.93830874 1004.37359459 2.00616416 60.999899334264 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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:1.1943,-1.1439,.184;1.033,-2.511,-.134;.0119,-.472,-.1321;1.4504,-1.0416,1.5629;2.2481,-.5207,-.6096;3.1049,-.9297,-.4671;2.0657,1.4475,-.2905;-.0158,-.1139,2.5742;1.6763,2.3341,-.3775;.7105,2.1916,-1.4629;-2.7335,-.4902,.9355;-3.6621,-.6057,1.1447;1.111,2.4673,.4122;-2.3875,-1.3834,.7072;-.7762,.4409,2.7919;-1.5057,.0779,2.2588;.9821,-.2301,-3.049;.3867,-.9835,-3.074;1.5796,-.412,-2.2928;-1.7545,-2.9882,.4957;-.8692,-2.8886,.1179;-1.6026,-3.4221,1.3382;-2.0206,1.8466,-.6057;-1.6071,2.2897,.1584;-2.2715,.971,-.2617;-.037,1.9567,-2.1591;.2578,1.0802,-2.5793;-.9014,1.8334,-1.6009;-.3219,2.6528,1.491;-.3786,3.4106,2.0758;-.4618,1.8375,2.0544; 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 1121.4320513866 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 2.088e-02 Time for diagonalization 0.019 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.032 sec Total time needed 0.052 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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H H O H H O H H O H H O H H 4.3109 9.4077 9.4192 9.3957 8.7561 0.5586 0.5292 0.5391 8.8858 0.5120 8.8755 0.5712 0.5351 0.5275 8.8850 0.5500 8.8548 0.5594 0.5221 8.8528 0.5248 0.5706 8.8886 0.5479 0.5365 8.8859 0.5092 0.5031 8.8898 0.5664 0.5295 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 0.6891 -0.4077 -0.4192 -0.3957 -0.7561 0.4414 0.4708 0.4609 -0.8858 0.4880 -0.8755 0.4288 0.4649 0.4725 -0.8850 0.4500 -0.8548 0.4406 0.4779 -0.8528 0.4752 0.4294 -0.8886 0.4521 0.4635 -0.8859 0.4908 0.4969 -0.8898 0.4336 0.4705 3.6837 1.0057 0.9748 1.0229 1.8806 0.7853 0.7930 0.7978 1.6946 0.7871 1.6879 0.7972 0.8050 0.8011 1.6771 0.8171 1.7135 0.7887 0.7920 1.6928 0.7870 0.7963 1.6836 0.8145 0.8038 1.6975 0.7900 0.7802 1.6762 0.7943 0.8047 3.6837 1.0057 0.9748 1.0229 1.8806 0.7853 0.7930 0.7978 1.6946 0.7871 1.6879 0.7972 0.8050 0.8011 1.6771 0.8171 1.7135 0.7887 0.7920 1.6928 0.7870 0.7963 1.6836 0.8145 0.8038 1.6975 0.7900 0.7802 1.6762 0.7943 0.8047 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.8864 0.8932 0.9166 0.8496 0.7745 0.1265 0.6961 0.7220 0.2627 0.6727 0.5241 0.7946 0.6438 0.1138 0.1292 0.1499 0.7002 0.2015 0.7862 0.6594 0.2153 0.6986 0.7976 0.6962 0.6987 0.2404 0.1166 0.5711 0.5356 0.7909 0.6001 0 1 0 2 0 3 0 4 4 5 4 18 6 8 7 14 8 9 8 12 9 25 10 11 10 13 10 15 12 28 13 19 14 15 14 30 16 17 16 18 16 26 19 20 19 21 22 23 22 24 22 27 23 28 25 26 25 27 28 29 28 30 -0.013894160 -1010.462998348403 -9.89179 9.10429 -0.78750 11.22099 -11.49460 -0.27361 -1.18421 1.82081 0.63660 1.04894 2.66620 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:1.1956,-1.144,.1847;1.033,-2.5107,-.1351;.0142,-.4707,-.1314;1.4519,-1.042,1.5635;2.2491,-.52,-.6083;3.1056,-.9291,-.4657;2.0647,1.4489,-.2899;-.0153,-.1137,2.5756;1.6755,2.3354,-.3782;.7095,2.1906,-1.4642;-2.7321,-.4901,.9381;-3.6611,-.6046,1.1463;1.1105,2.4701,.4113;-2.388,-1.383,.705;-.775,.4425,2.792;-1.5054,.079,2.2605;.9814,-.2333,-3.0467;.3861,-.9866,-3.0701;1.5794,-.4145,-2.2911;-1.7555,-2.9883,.49;-.8697,-2.8828,.1143;-1.605,-3.4267,1.3303;-2.0206,1.8458,-.605;-1.6073,2.29,.1586;-2.2728,.971,-.2594;-.038,1.9544,-2.1594;.2572,1.0778,-2.5792;-.9022,1.8316,-1.6006;-.3225,2.6544,1.4908;-.3787,3.4115,2.0767;-.4593,1.8384,2.0539; 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 1121.4527918709 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 2.086e-02 Time for diagonalization 0.019 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.033 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:1.1956,-1.144,.1847;1.033,-2.5107,-.1351;.0142,-.4707,-.1314;1.4519,-1.042,1.5635;2.2491,-.52,-.6083;3.1056,-.9291,-.4657;2.0647,1.4489,-.2899;-.0153,-.1137,2.5756;1.6755,2.3354,-.3782;.7095,2.1906,-1.4642;-2.7321,-.4901,.9381;-3.6611,-.6046,1.1463;1.1105,2.4701,.4113;-2.388,-1.383,.705;-.775,.4425,2.792;-1.5054,.079,2.2605;.9814,-.2333,-3.0467;.3861,-.9866,-3.0701;1.5794,-.4145,-2.2911;-1.7555,-2.9883,.49;-.8697,-2.8828,.1143;-1.605,-3.4267,1.3303;-2.0206,1.8458,-.605;-1.6073,2.29,.1586;-2.2728,.971,-.2594;-.038,1.9544,-2.1594;.2572,1.0778,-2.5792;-.9022,1.8316,-1.6006;-.3225,2.6544,1.4908;-.3787,3.4115,2.0767;-.4593,1.8384,2.0539; -1010.56473472 1121.45279187 -2132.01752660 -3636.12725354 1504.10972695 -2014.93763164 1004.37289692 2.00616488 60.999906404709 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-11.0228 -10.6729 -10.6480 -10.5975 -10.4817 -10.4340 -10.4031 -10.1073 -10.0488 2.3755 3.1680 3.3027 3.8933 4.0814 5.0674 5.1473 5.6121 6.3038 6.8902 7.3182 7.4904 7.6628 8.1433 8.3989 8.6683 9.1657 9.4336 9.6802 9.7700 9.9977 11.0359 13.2418 13.4564 13.6184 15.6018 19.9160 21.1556 22.3784 22.9372 23.1284 23.3692 23.3879 23.6448 23.8318 24.1705 24.4030 24.8082 25.1854 25.4263 25.7876 26.0318 26.3308 26.5085 26.9685 27.1792 27.4365 27.8304 27.9407 28.2992 28.6772 29.1179 29.5223 29.8799 30.1902 30.7741 30.8217 31.1093 31.3878 31.5960 31.8598 32.1773 32.4563 32.6851 32.7679 33.0351 33.2915 33.5195 33.8256 34.3339 34.5089 34.5828 35.1219 35.5417 35.8333 36.4315 37.1244 37.2353 37.7529 37.9742 38.2659 38.3759 38.4622 39.1935 40.0483 40.6142 40.7247 42.7969 45.7939 46.2935 46.5120 46.7272 46.8054 47.0185 47.4692 47.5641 47.6694 47.8188 47.9488 48.0229 48.0863 48.1030 48.1961 48.2391 48.2769 48.3941 48.4233 48.5738 48.7024 49.0440 49.2905 49.4555 49.6212 49.7378 49.9114 50.0400 50.4891 51.0261 51.3027 51.8453 52.0863 52.3236 53.2622 53.6252 53.7960 54.0969 54.8295 55.2938 56.3004 57.3100 63.1923 66.1829 66.7502 66.9442 67.4313 67.8914 68.1617 68.2723 68.4585 69.3474 69.8980 71.7515 72.1629 72.7322 73.1610 73.3015 73.4003 73.7950 73.9509 74.6320 76.0306 76.5269 78.6192 83.9375 88.4548 89.3287 89.4852 270.8630 686.9007 689.2386 691.0122 693.0023 693.4282 694.5371 694.6638 695.8197 698.0597 890.9722 891.1530 900.1236 -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 0.689026 -0.407807 -0.419241 -0.395566 -0.755957 0.441341 0.470782 0.460806 -0.885844 0.488019 -0.875366 0.428849 0.464774 0.472429 -0.885027 0.450136 -0.854723 0.440561 0.477907 -0.853136 0.475345 0.429537 -0.888717 0.452220 0.463402 -0.885912 0.490868 0.496983 -0.889806 0.433572 0.470544 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 4.3110 9.4078 9.4192 9.3956 8.7560 0.5587 0.5292 0.5392 8.8858 0.5120 8.8754 0.5712 0.5352 0.5276 8.8850 0.5499 8.8547 0.5594 0.5221 8.8531 0.5247 0.5705 8.8887 0.5478 0.5366 8.8859 0.5091 0.5030 8.8898 0.5664 0.5295 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 0.6890 -0.4078 -0.4192 -0.3956 -0.7560 0.4413 0.4708 0.4608 -0.8858 0.4880 -0.8754 0.4288 0.4648 0.4724 -0.8850 0.4501 -0.8547 0.4406 0.4779 -0.8531 0.4753 0.4295 -0.8887 0.4522 0.4634 -0.8859 0.4909 0.4970 -0.8898 0.4336 0.4705 3.6838 1.0056 0.9746 1.0232 1.8806 0.7853 0.7930 0.7978 1.6945 0.7872 1.6882 0.7971 0.8051 0.8012 1.6771 0.8170 1.7136 0.7887 0.7920 1.6924 0.7869 0.7963 1.6834 0.8144 0.8040 1.6976 0.7899 0.7801 1.6763 0.7944 0.8047 3.6838 1.0056 0.9746 1.0232 1.8806 0.7853 0.7930 0.7978 1.6945 0.7872 1.6882 0.7971 0.8051 0.8012 1.6771 0.8170 1.7136 0.7887 0.7920 1.6924 0.7869 0.7963 1.6834 0.8144 0.8040 1.6976 0.7899 0.7801 1.6763 0.7944 0.8047 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.8860 0.8930 0.9171 0.8498 0.7745 0.1265 0.6962 0.7222 0.2625 0.6728 0.5244 0.7945 0.6439 0.1137 0.1292 0.1500 0.7001 0.2014 0.7863 0.6594 0.2153 0.6982 0.7976 0.6961 0.6987 0.2404 0.1166 0.5710 0.5355 0.7910 0.6001 0 1 0 2 0 3 0 4 4 5 4 18 6 8 7 14 8 9 8 12 9 25 10 11 10 13 10 15 12 28 13 19 14 15 14 30 16 17 16 18 16 26 19 20 19 21 22 23 22 24 22 27 23 28 25 26 25 27 28 29 28 30 -0.013893676 -1010.463001007242 -9.90491 9.11282 -0.79210 11.21966 -11.49284 -0.27318 -1.18614 1.82390 0.63776 1.05299 2.67649 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:1.1956,-1.144,.1847;1.033,-2.5107,-.1351;.0142,-.4707,-.1314;1.4519,-1.042,1.5635;2.2491,-.52,-.6083;3.1056,-.9291,-.4657;2.0647,1.4489,-.2899;-.0153,-.1137,2.5756;1.6755,2.3354,-.3782;.7095,2.1906,-1.4642;-2.7321,-.4901,.9381;-3.6611,-.6046,1.1463;1.1105,2.4701,.4113;-2.388,-1.383,.705;-.775,.4425,2.792;-1.5054,.079,2.2605;.9814,-.2333,-3.0467;.3861,-.9866,-3.0701;1.5794,-.4145,-2.2911;-1.7555,-2.9883,.49;-.8697,-2.8828,.1143;-1.605,-3.4267,1.3303;-2.0206,1.8458,-.605;-1.6073,2.29,.1586;-2.2728,.971,-.2594;-.038,1.9544,-2.1594;.2572,1.0778,-2.5792;-.9022,1.8316,-1.6006;-.3225,2.6544,1.4908;-.3787,3.4115,2.0767;-.4593,1.8384,2.0539; 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 1121.4527918709 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 2.086e-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 0.031 sec Total time needed 0.047 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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