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;9,26,10;15;11;17;20;23;29/E:(2,3,4);(1,2);;;;;;/CRV:1.4;1.3,2.3,3.2;;;;;;/rA:31nB4FFFOHHHO3H2OHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;s9;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.4303,-1.2794,.7784;-.0723,-.7717,-.4256;1.3346,-2.3184,.5085;1.1377,-.2388,1.4389;-.6815,-1.7422,1.5922;-.4527,-2.5226,2.1009;-2.385,1.1068,1.5039;3.8161,-.7333,-.3189;-2.7713,1.2053,.5954;-1.9491,1.7824,-.1769;-1.5699,.5916,2.9022;-1.2735,-.2938,2.6247;-2.9771,.2773,.3145;-.7576,1.0723,3.076;3.3446,-.9932,-1.1144;2.6575,-1.5911,-.789;1.1783,2.3181,.1701;1.6998,2.1102,-.6241;1.2227,1.5111,.7025;-3.0526,-1.4183,.0833;-2.2941,-1.7034,.6235;-2.8202,-1.6724,-.812;-.3995,.8801,-2.8808;-.501,-.0108,-2.534;.5613,1.0381,-2.8168;-1.2068,2.3317,-.8444;-.3109,2.4065,-.3835;-1.0145,1.8149,-1.682;2.2955,1.2228,-2.2016;2.9497,1.5985,-2.7941;2.6758,.3789,-1.8567; 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 1106.8875088366 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 2.078e-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 0.012 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 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-12.0027 -11.8784 -11.5534 -11.1853 -10.9926 -10.8231 -10.6042 -10.5046 -10.4152 -10.3390 -10.2576 -10.2123 2.0977 2.9079 3.3702 3.6305 4.0627 4.5450 5.0956 5.6969 5.8456 6.8638 7.0236 7.2453 7.5312 7.7289 7.9238 8.6196 8.8411 9.0031 9.3614 9.7955 10.4287 10.9121 12.8307 13.1130 13.5218 15.0436 19.9944 20.9176 22.1389 22.4882 22.7088 23.4105 23.4884 23.6873 24.0523 24.3734 24.5699 24.7761 25.1159 25.5134 25.8555 26.0835 26.2023 26.2305 26.6856 26.8493 27.4732 27.5084 27.8017 27.9400 28.3614 29.0782 29.1801 29.4333 29.8958 30.3612 30.5655 30.8465 31.3298 31.4884 31.5171 31.9128 32.2220 32.4258 32.7879 32.9584 32.9804 33.2550 33.6925 33.8077 33.8900 34.3401 34.6184 35.1462 35.6405 36.2599 36.3717 36.7545 36.8664 37.3408 37.6908 37.9326 38.1986 39.2161 39.4983 39.8487 40.9276 42.3884 45.2109 45.7846 46.0363 46.6565 46.8461 47.0806 47.2811 47.5142 47.5624 47.6680 47.7229 47.8332 47.8569 47.8909 47.9676 48.1576 48.1861 48.2715 48.3800 48.4475 48.5479 48.7961 48.9550 49.4135 49.5663 49.7557 49.9983 50.4647 50.6705 50.7700 51.1551 51.2732 51.9258 52.1691 52.5866 53.0322 53.4776 54.0102 54.3573 54.6747 55.5617 57.2686 63.2934 64.7751 65.6438 66.5196 66.5870 67.2947 67.3947 67.9154 68.8650 69.3248 70.2956 71.2347 71.8844 72.6332 72.9625 73.3722 73.5162 74.0047 74.1001 74.7611 75.4290 76.8532 80.6854 83.5865 87.6288 88.7450 88.9778 270.6587 687.0531 688.8425 691.0415 691.8271 692.8719 693.6594 694.5527 696.1315 698.3883 889.9444 890.6546 899.1238 -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 0.699049 -0.410703 -0.403749 -0.415601 -0.754137 0.445004 0.472489 0.436614 -0.907655 0.509488 -0.853722 0.467697 0.471346 0.430048 -0.848521 0.479565 -0.883943 0.449676 0.457658 -0.850354 0.468083 0.424675 -0.858714 0.435598 0.456559 -0.902991 0.481286 0.479005 -0.881430 0.436295 0.471385 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 4.3010 9.4107 9.4037 9.4156 8.7541 0.5550 0.5275 0.5634 8.9077 0.4905 8.8537 0.5323 0.5287 0.5700 8.8485 0.5204 8.8839 0.5503 0.5423 8.8504 0.5319 0.5753 8.8587 0.5644 0.5434 8.9030 0.5187 0.5210 8.8814 0.5637 0.5286 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 0.6990 -0.4107 -0.4037 -0.4156 -0.7541 0.4450 0.4725 0.4366 -0.9077 0.5095 -0.8537 0.4677 0.4713 0.4300 -0.8485 0.4796 -0.8839 0.4497 0.4577 -0.8504 0.4681 0.4247 -0.8587 0.4356 0.4566 -0.9030 0.4813 0.4790 -0.8814 0.4363 0.4714 3.6667 0.9902 1.0089 0.9937 1.8822 0.7841 0.8042 0.7910 1.6674 0.7498 1.6976 0.7967 0.8064 0.7995 1.7064 0.7797 1.6803 0.8152 0.8050 1.6983 0.7952 0.8022 1.7007 0.8043 0.8096 1.6715 0.7984 0.8013 1.6850 0.7917 0.8018 3.6667 0.9902 1.0089 0.9937 1.8822 0.7841 0.8042 0.7910 1.6674 0.7498 1.6976 0.7967 0.8064 0.7995 1.7064 0.7797 1.6803 0.8152 0.8050 1.6983 0.7952 0.8022 1.7007 0.8043 0.8096 1.6715 0.7984 0.8013 1.6850 0.7917 0.8018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9079 0.8924 0.8596 0.8657 0.7705 0.1053 0.1002 0.6332 0.1704 0.7907 0.3322 0.6352 0.4137 0.6855 0.7931 0.1693 0.7021 0.1608 0.7062 0.7116 0.2099 0.1075 0.6897 0.7989 0.7739 0.6939 0.1954 0.1143 0.5858 0.6030 0.7893 0.6371 0 1 0 2 0 3 0 4 4 5 4 11 4 20 6 8 6 10 7 14 8 9 8 12 9 25 10 11 10 13 12 19 14 15 14 30 16 17 16 18 16 26 17 28 19 20 19 21 22 23 22 24 22 27 24 28 25 26 25 27 28 29 28 30 -0.013541988 -1010.460549055047 -3.86513 5.49244 1.62731 10.28739 -10.76937 -0.48198 -5.99642 5.55405 -0.44237 1.75389 4.45804 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;9,26,10;15;11;17;20;23;29/E:(2,3,4);(1,2);;;;;;/CRV:1.4;1.3,2.3,3.2;;;;;;/rA:31nB4FFFOHHHO3H2OHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;s9;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.4303,-1.2797,.7797;-.0718,-.7728,-.4253;1.3346,-2.3188,.5091;1.1376,-.2388,1.4404;-.6814,-1.7417,1.5944;-.4519,-2.5219,2.1033;-2.3855,1.1068,1.5034;3.8199,-.737,-.3243;-2.7719,1.2055,.5949;-1.9498,1.7832,-.1773;-1.5705,.5925,2.9025;-1.2751,-.2931,2.6249;-2.9764,.2775,.3133;-.7577,1.0722,3.0762;3.3422,-.9926,-1.1171;2.6574,-1.592,-.7891;1.1775,2.3184,.1711;1.699,2.1102,-.623;1.2212,1.5113,.7034;-3.0516,-1.4186,.083;-2.2928,-1.7029,.6228;-2.8205,-1.6734,-.8122;-.3981,.8807,-2.8813;-.4998,-.0103,-2.5347;.5627,1.0384,-2.817;-1.2069,2.3315,-.8446;-.3111,2.4059,-.3832;-1.0147,1.814,-1.6818;2.2961,1.2256,-2.2005;2.9516,1.5986,-2.7931;2.6716,.3785,-1.8578; 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 1106.7939394215 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 2.079e-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 0.016 sec Total time needed 0.037 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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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;9,26,10;15;11;17;20;23;29/E:(2,3,4);(1,2);;;;;;/CRV:1.4;1.3,2.3,3.2;;;;;;/rA:31nB4FFFOHHHO3H2OHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;s9;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.4303,-1.2797,.7797;-.0718,-.7728,-.4253;1.3346,-2.3188,.5091;1.1376,-.2388,1.4404;-.6814,-1.7417,1.5944;-.4519,-2.5219,2.1033;-2.3855,1.1068,1.5034;3.8199,-.737,-.3243;-2.7719,1.2055,.5949;-1.9498,1.7832,-.1773;-1.5705,.5925,2.9025;-1.2751,-.2931,2.6249;-2.9764,.2775,.3133;-.7577,1.0722,3.0762;3.3422,-.9926,-1.1171;2.6574,-1.592,-.7891;1.1775,2.3184,.1711;1.699,2.1102,-.623;1.2212,1.5113,.7034;-3.0516,-1.4186,.083;-2.2928,-1.7029,.6228;-2.8205,-1.6734,-.8122;-.3981,.8807,-2.8813;-.4998,-.0103,-2.5347;.5627,1.0384,-2.817;-1.2069,2.3315,-.8446;-.3111,2.4059,-.3832;-1.0147,1.814,-1.6818;2.2961,1.2256,-2.2005;2.9516,1.5986,-2.7931;2.6716,.3785,-1.8578; 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 1106.7939394215 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 2.079e-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 0.010 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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