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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H 1 2 2 2 3 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 4 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;14;16;8;10;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;;;;;;;;;;;;;;/rA:48nB4FFFOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;/rC:.6034,1.6692,.8766;-.3737,2.6871,.6737;1.6126,1.874,-.0963;1.1423,1.8075,2.1554;-.0012,.3618,.7386;.8985,2.6724,-2.163;2.2309,-1.0281,-.0292;.0873,-1.017,-1.5482;.7246,-.7133,-2.2605;-2.0998,2.0651,-1.7686;-1.5132,2.0923,-1.0045;.3387,-1.9088,-1.2334;-2.3648,1.1301,-1.8538;.5194,2.5044,-3.0309;-.426,2.3852,-2.8541;3.0914,-1.3753,.2209;3.1296,-1.1874,1.1818;-2.7322,.0021,1.1269;-3.1712,.8716,1.1655;-1.7761,.2035,1.1249;-2.4149,-3.6148,-.4253;-2.6254,-2.8276,-.9456;-1.4719,-3.7602,-.5549;1.731,-.0144,-3.2971;2.5759,.1407,-2.8308;1.3273,.8705,-3.3822;-2.6352,-.7606,-1.5681;-1.6699,-.887,-1.6673;-2.7711,-.57,-.6196;.6734,-3.3226,-.1741;1.6302,-3.413,-.2207;.5096,-2.928,.7195;-2.4613,-2.6107,2.2498;-2.7888,-1.7182,2.0605;-2.5373,-3.0711,1.3942;2.6743,-.7923,2.8999;2.3282,.1052,2.834;1.8814,-1.3464,2.9548;.1755,-2.0347,2.1277;-.7515,-2.2982,2.3468;.0959,-1.1388,1.7458;3.9406,.5438,-1.6318;3.5163,1.266,-1.1601;3.8909,-.1901,-.9939;-3.4895,2.6968,.8465;-3.4026,2.6813,-.1157;.0623,-.0273,-.164;-2.6339,3.0229,1.1435; 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 1250 RIJ-ON(X) (HFX calculated with O(N)) on functions 1250 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 182 Dim 343 ENuc 2121.6368338857 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 1.761e-02 Time for diagonalization 0.027 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.044 sec Total time needed 0.071 sec -1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;14;16;8;10;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;;;;;;;;;;;;;;/rA:48nB4FFFOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;/rC:.6034,1.6692,.8766;-.3737,2.6871,.6737;1.6126,1.874,-.0963;1.1423,1.8075,2.1554;-.0012,.3618,.7386;.8985,2.6724,-2.163;2.2309,-1.0281,-.0292;.0873,-1.017,-1.5482;.7246,-.7133,-2.2605;-2.0998,2.0651,-1.7686;-1.5132,2.0923,-1.0045;.3387,-1.9088,-1.2334;-2.3648,1.1301,-1.8538;.5194,2.5044,-3.0309;-.426,2.3852,-2.8541;3.0914,-1.3753,.2209;3.1296,-1.1874,1.1818;-2.7322,.0021,1.1269;-3.1712,.8716,1.1655;-1.7761,.2035,1.1249;-2.4149,-3.6148,-.4253;-2.6254,-2.8276,-.9456;-1.4719,-3.7602,-.5549;1.731,-.0144,-3.2971;2.5759,.1407,-2.8308;1.3273,.8705,-3.3822;-2.6352,-.7606,-1.5681;-1.6699,-.887,-1.6673;-2.7711,-.57,-.6196;.6734,-3.3226,-.1741;1.6302,-3.413,-.2207;.5096,-2.928,.7195;-2.4613,-2.6107,2.2498;-2.7888,-1.7182,2.0605;-2.5373,-3.0711,1.3942;2.6743,-.7923,2.8999;2.3282,.1052,2.834;1.8814,-1.3464,2.9548;.1755,-2.0347,2.1277;-.7515,-2.2982,2.3468;.0959,-1.1388,1.7458;3.9406,.5438,-1.6318;3.5163,1.266,-1.1601;3.8909,-.1901,-.9939;-3.4895,2.6968,.8465;-3.4026,2.6813,-.1157;.0623,-.0273,-.164;-2.6339,3.0229,1.1435; 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0.7482 0.7721 0 1 0 2 0 3 0 4 4 19 4 40 4 46 5 13 6 15 7 8 7 11 7 27 7 46 8 23 9 10 9 12 11 29 12 26 13 14 13 25 15 16 15 43 16 35 17 18 17 19 17 28 18 44 20 21 20 22 20 34 23 24 23 25 24 41 26 27 26 28 29 30 29 31 31 38 32 33 32 34 32 39 35 36 35 37 38 39 38 40 41 42 41 43 44 45 44 47 -0.024901103 -1467.638951753784 -7.16816 7.18635 0.01820 -18.80042 19.02387 0.22344 -8.59191 8.85011 0.25820 0.34194 0.86915 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H 1 2 2 2 3 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 4 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;14;16;8;10;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;;;;;;;;;;;;;;/rA:48nB4FFFOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;/rC:.6032,1.6695,.8764;-.3736,2.6875,.6733;1.6132,1.8738,-.0962;1.1418,1.8082,2.1553;-.0017,.3619,.7381;.8984,2.6711,-2.1624;2.2317,-1.0321,-.0309;.088,-1.0163,-1.5484;.7229,-.7115,-2.2626;-2.099,2.0661,-1.7694;-1.5141,2.0913,-1.0039;.3423,-1.9068,-1.2326;-2.3668,1.132,-1.8546;.5191,2.5072,-3.0311;-.4258,2.3837,-2.854;3.0923,-1.3767,.2215;3.1304,-1.1846,1.1816;-2.7332,.0021,1.1262;-3.171,.8721,1.1664;-1.7768,.2023,1.1242;-2.4146,-3.6147,-.4233;-2.6243,-2.8281,-.945;-1.4717,-3.7617,-.5537;1.7316,-.0137,-3.2968;2.576,.1406,-2.8294;1.3276,.8711,-3.3804;-2.635,-.7597,-1.5688;-1.6703,-.8917,-1.6663;-2.7715,-.5685,-.6205;.6722,-3.3236,-.1755;1.6284,-3.416,-.2215;.5081,-2.9266,.717;-2.4603,-2.6094,2.2503;-2.7892,-1.7176,2.0606;-2.5377,-3.0709,1.3955;2.6747,-.792,2.9001;2.3287,.1053,2.8313;1.8816,-1.3455,2.9568;.1763,-2.0353,2.1277;-.7507,-2.2989,2.3465;.0965,-1.1399,1.7443;3.9418,.5449,-1.63;3.5152,1.2656,-1.1581;3.8892,-.1911,-.9942;-3.4902,2.698,.8462;-3.403,2.6819,-.1159;.063,-.0282,-.164;-2.6341,3.0222,1.1435; 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 1250 RIJ-ON(X) (HFX calculated with O(N)) on functions 1250 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 182 Dim 343 ENuc 2121.4662586232 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 1.762e-02 Time for diagonalization 0.026 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.026 sec Total time needed 0.053 sec -1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 307.7972096 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0.7306 0.6485 0.6767 0.7780 0.7064 0.7483 0.7720 0 1 0 2 0 3 0 4 4 19 4 40 4 46 5 13 6 15 7 8 7 11 7 27 7 46 8 23 9 10 9 12 11 29 12 26 13 14 13 25 15 16 15 43 16 35 17 18 17 19 17 28 18 44 20 21 20 22 20 34 23 24 23 25 24 41 26 27 26 28 29 30 29 31 31 38 32 33 32 34 32 39 35 36 35 37 38 39 38 40 41 42 41 43 44 45 44 47 -0.024899167 -1467.638951942078 -7.17491 7.18424 0.00933 -18.81829 19.02478 0.20650 -8.59164 8.85004 0.25840 0.33090 0.84109 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H 1 2 2 2 3 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 4 307.7972096 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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 1250 RIJ-ON(X) (HFX calculated with O(N)) on functions 1250 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 182 Dim 343 ENuc 2121.4662586232 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 1.762e-02 Time for diagonalization 0.027 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.033 sec Total time needed 0.060 sec -1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 307.7972096 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3.6298 0.9767 0.9856 1.0263 1.8307 0.8106 0.8418 1.6377 0.8130 1.6553 0.8246 0.8231 0.8370 1.6621 0.8241 1.6506 0.8253 1.6563 0.8242 0.8117 1.6561 0.8321 0.8113 1.6511 0.8317 0.8229 1.6523 0.8235 0.8396 1.6625 0.8071 0.8241 1.6537 0.8176 0.8292 1.6711 0.8046 0.8138 1.6490 0.8219 0.8174 1.6618 0.8175 0.8211 1.6821 0.8225 0.7997 0.8083 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8387 0.8678 0.9430 0.8801 0.1221 0.1241 0.6155 0.7689 0.7708 0.5910 0.6640 0.1301 0.1643 0.2165 0.7330 0.6999 0.1502 0.1341 0.7261 0.1289 0.6837 0.1177 0.1443 0.6936 0.6731 0.1390 0.1287 0.7398 0.7601 0.1218 0.6917 0.6949 0.1396 0.6844 0.6934 0.7765 0.6400 0.1790 0.7283 0.7075 0.1719 0.7489 0.7306 0.6485 0.6767 0.7780 0.7064 0.7483 0.7720 0 1 0 2 0 3 0 4 4 19 4 40 4 46 5 13 6 15 7 8 7 11 7 27 7 46 8 23 9 10 9 12 11 29 12 26 13 14 13 25 15 16 15 43 16 35 17 18 17 19 17 28 18 44 20 21 20 22 20 34 23 24 23 25 24 41 26 27 26 28 29 30 29 31 31 38 32 33 32 34 32 39 35 36 35 37 38 39 38 40 41 42 41 43 44 45 44 47 -0.024899167 -1467.638937007890 -7.17491 7.18431 0.00940 -18.81829 19.02490 0.20661 -8.59164 8.85006 0.25842 0.33099 0.84132