Orca 5.0.3 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.2667,-1.2668,.0025;-.9605,-1.355,1.3889;-1.7973,-2.4898,-.3991;-2.2314,-.2428,-.171;-.0955,-.9048,-.7787;.5831,-1.6122,-.7691;1.1256,1.865,-1.1035;1.0066,1.9814,.9742;2.5455,-.5561,1.8159;-1.7262,2.6315,.1254;-1.0624,2.6475,.8302;-1.016,.2694,-3.116;-.5924,-.2572,-2.4089;-1.9783,1.701,.063;-1.932,.2866,-2.8286;.6434,2.3777,1.8196;1.184,3.1482,1.9994;1.4696,1.2769,-.3882;.8926,.481,-.4623;3.1784,-.7045,1.0813;2.9829,.0166,.4707;1.9118,-2.7115,-.2758;2.454,-2.055,.2178;1.4167,-3.1829,.3976;-.0036,2.7211,-2.1363;-.6651,2.8437,-1.4298;-.3392,1.9535,-2.6364;1.1707,-.2014,2.9091;.9801,.7366,2.748;.4335,-.6602,2.4822; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1079.1372592290 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 1.920e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.163 sec Total time needed 0.173 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 4 211.8008096 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58.5764 60.3889 60.6681 66.5211 69.5395 70.5530 70.6359 70.8326 71.2470 71.7993 72.3687 72.5993 72.9297 73.1744 74.0522 75.4917 76.7959 76.9432 77.2769 77.4543 77.6546 77.7823 78.6414 79.2528 79.9004 88.2174 91.3614 92.6078 92.8873 274.5995 690.9208 693.1559 694.4759 695.7368 696.0731 697.6486 698.3357 700.0400 700.7960 894.1456 894.5880 902.6034 -1.0000000 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.699697 -0.417909 -0.390919 -0.419400 -0.802979 0.470215 0.448642 0.457590 0.441451 -0.893758 0.431903 -0.872517 0.464361 0.445114 0.416736 -0.881161 0.408578 -0.940544 0.462273 -0.895213 0.432216 -0.870511 0.445182 0.416933 -0.906429 0.429764 0.434511 -0.899549 0.437319 0.448403 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 4.3003 9.4179 9.3909 9.4194 8.8030 0.5298 0.5514 0.5424 0.5585 8.8938 0.5681 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AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.2641,-1.2659,.0008;-.9584,-1.356,1.3874;-1.7955,-2.4876,-.4025;-2.2285,-.2416,-.1712;-.0921,-.9047,-.7804;.5841,-1.6148,-.7696;1.127,1.866,-1.103;1.0082,1.9804,.9719;2.5416,-.5553,1.8162;-1.7298,2.6329,.1282;-1.0642,2.6493,.8312;-1.0191,.2696,-3.1161;-.5921,-.2555,-2.41;-1.98,1.7019,.0648;-1.9341,.2866,-2.8264;.6443,2.379,1.8161;1.188,3.1468,1.9975;1.4726,1.2763,-.3901;.8958,.4799,-.4649;3.1756,-.7034,1.0819;2.9817,.0186,.4714;1.9126,-2.7154,-.2731;2.4531,-2.0566,.2196;1.418,-3.1852,.4015;-.0049,2.7208,-2.1349;-.6651,2.8437,-1.4275;-.3419,1.953,-2.6337;1.1681,-.2007,2.9107;.9765,.7364,2.7459;.4342,-.6613,2.4803; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1079.1598566064 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 1.921e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.026 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 4 211.8008096 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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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1079.5529089099 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 1.924e-02 Time for diagonalization 0.010 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 0.036 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 4 211.8008096 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-0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.8610 0.9820 0.8578 0.8622 0.6481 0.1207 0.1562 0.1400 0.6545 0.1740 0.6018 0.2053 0.6793 0.1540 0.7321 0.7320 0.1287 0.6797 0.8013 0.1308 0.8112 0.1092 0.6423 0.7551 0.1624 0.6666 0.8043 0.7095 0.7044 0.7194 0.7212 0 1 0 2 0 3 0 4 4 5 4 12 4 18 5 21 6 17 6 24 7 15 7 17 8 19 8 27 9 10 9 13 9 25 11 12 11 14 11 26 15 16 15 28 17 18 19 20 19 22 21 22 21 23 24 25 24 26 27 28 27 29 -0.013553807 -1009.955459520409 14.62167 -14.39075 0.23092 13.86351 -13.13989 0.72362 -0.56003 1.25812 0.69809 1.03164 2.62221 Orca 5.0.3 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.2516,-1.2653,-.0085;-.946,-1.364,1.3784;-1.7857,-2.4819,-.4197;-2.2126,-.2379,-.1739;-.0759,-.9048,-.7879;.5922,-1.6229,-.7732;1.1321,1.866,-1.1088;1.0134,1.9785,.9598;2.5295,-.5506,1.8199;-1.7415,2.6395,.1411;-1.0699,2.6584,.8381;-1.0312,.2756,-3.1131;-.5944,-.2535,-2.4165;-1.9869,1.7075,.0775;-1.9437,.2873,-2.8167;.6494,2.3821,1.8018;1.2042,3.1404,1.989;1.4822,1.275,-.3998;.9091,.4752,-.4768;3.166,-.7017,1.0878;2.9767,.0187,.4737;1.9154,-2.7312,-.2583;2.4516,-2.0652,.2295;1.4203,-3.1931,.4214;-.0131,2.723,-2.1274;-.6714,2.8467,-1.4189;-.3537,1.956,-2.6251;1.1569,-.1982,2.9107;.9649,.7379,2.7407;.4253,-.6599,2.4774; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1079.4840443391 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 1.923e-02 Time for diagonalization 0.024 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.041 sec Total time needed 0.065 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 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.2516,-1.2653,-.0085;-.946,-1.364,1.3784;-1.7857,-2.4819,-.4197;-2.2126,-.2379,-.1739;-.0759,-.9048,-.7879;.5922,-1.6229,-.7732;1.1321,1.866,-1.1088;1.0134,1.9785,.9598;2.5295,-.5506,1.8199;-1.7415,2.6395,.1411;-1.0699,2.6584,.8381;-1.0312,.2756,-3.1131;-.5944,-.2535,-2.4165;-1.9869,1.7075,.0775;-1.9437,.2873,-2.8167;.6494,2.3821,1.8018;1.2042,3.1404,1.989;1.4822,1.275,-.3998;.9091,.4752,-.4768;3.166,-.7017,1.0878;2.9767,.0187,.4737;1.9154,-2.7312,-.2583;2.4516,-2.0652,.2295;1.4203,-3.1931,.4214;-.0131,2.723,-2.1274;-.6714,2.8467,-1.4189;-.3537,1.956,-2.6251;1.1569,-.1982,2.9107;.9649,.7379,2.7407;.4253,-.6599,2.4774; -1010.05352686 1079.48404434 -2089.53757120 -3568.50141689 1478.96384569 -2014.05467212 1004.00114526 2.00602826 61.000044541590 61.000044541590 122.000089083179 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5.6231 6.5837 6.7891 7.8404 8.2919 8.5356 9.2835 9.5342 10.5177 10.6297 11.0163 11.1289 11.5317 11.8317 11.9371 12.4718 12.5244 12.6427 12.9803 13.0772 14.8663 16.3655 16.7967 17.6424 18.7495 25.2515 25.9451 26.1923 26.4592 26.5906 26.9429 27.4909 27.5963 27.9775 28.3541 28.7337 29.2213 29.3422 29.4474 29.5270 30.0505 30.3735 30.7385 30.7998 30.9251 31.5224 31.5983 32.2249 32.6192 32.6819 32.9549 33.3221 33.5215 33.6883 33.9931 34.3930 34.5965 35.2265 35.3510 35.5464 35.6456 36.3229 36.3985 36.6013 36.6973 36.8750 37.0396 37.7245 37.8356 38.6556 38.9859 39.1094 39.3969 39.4585 39.9740 40.4297 40.6841 41.0893 41.6213 41.9228 42.1372 43.1392 43.7190 44.4010 46.0719 46.3669 48.9367 49.9243 50.0525 50.6287 50.8810 51.1965 51.3158 51.4268 51.4804 51.5720 51.6787 51.7196 51.7900 51.9253 52.0238 52.0875 52.1066 52.1645 52.2926 52.3292 52.3933 52.5194 52.6734 52.7837 52.8670 52.9840 53.3907 53.5688 53.9258 54.1467 54.6730 55.2556 55.6199 56.0876 56.2192 57.1427 57.4089 57.7301 58.0795 58.1910 58.5699 60.3805 60.6740 66.4289 69.5021 70.5762 70.6800 70.8221 71.2471 71.8325 72.3794 72.6196 72.9603 73.1785 74.0407 75.4807 76.7169 76.9730 77.2291 77.4624 77.6410 77.7889 78.5762 79.2599 79.9523 88.1449 91.3370 92.6164 92.8735 274.5761 690.9144 693.1316 694.4862 695.7346 696.0708 697.6560 698.3610 700.0066 700.7933 894.1556 894.5803 902.6120 -1.0000000 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.699561 -0.418352 -0.389625 -0.418464 -0.803694 0.470155 0.448899 0.457416 0.441097 -0.893463 0.432349 -0.872387 0.464514 0.444507 0.417536 -0.881664 0.408627 -0.940948 0.462888 -0.896027 0.432405 -0.870355 0.444937 0.416602 -0.906249 0.429170 0.434494 -0.899385 0.436776 0.448681 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 4.3004 9.4184 9.3896 9.4185 8.8037 0.5298 0.5511 0.5426 0.5589 8.8935 0.5677 8.8724 0.5355 0.5555 0.5825 8.8817 0.5914 8.9409 0.5371 8.8960 0.5676 8.8704 0.5551 0.5834 8.9062 0.5708 0.5655 8.8994 0.5632 0.5513 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6996 -0.4184 -0.3896 -0.4185 -0.8037 0.4702 0.4489 0.4574 0.4411 -0.8935 0.4323 -0.8724 0.4645 0.4445 0.4175 -0.8817 0.4086 -0.9409 0.4629 -0.8960 0.4324 -0.8704 0.4449 0.4166 -0.9062 0.4292 0.4345 -0.8994 0.4368 0.4487 3.6613 0.9896 1.0143 0.9853 1.8521 0.7962 0.8301 0.8173 0.8330 1.6364 0.8288 1.6584 0.8052 0.8162 0.8109 1.6569 0.8136 1.6325 0.8110 1.6437 0.8180 1.6551 0.8299 0.8078 1.6366 0.8396 0.8352 1.6421 0.8272 0.8146 3.6613 0.9896 1.0143 0.9853 1.8521 0.7962 0.8301 0.8173 0.8330 1.6364 0.8288 1.6584 0.8052 0.8162 0.8109 1.6569 0.8136 1.6325 0.8110 1.6437 0.8180 1.6551 0.8299 0.8078 1.6366 0.8396 0.8352 1.6421 0.8272 0.8146 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.8610 0.9820 0.8577 0.8622 0.6482 0.1205 0.1562 0.1400 0.6544 0.1744 0.6018 0.2054 0.6793 0.1540 0.7319 0.7323 0.1289 0.6800 0.8013 0.1310 0.8111 0.1093 0.6423 0.7555 0.1624 0.6667 0.8042 0.7094 0.7044 0.7193 0.7210 0 1 0 2 0 3 0 4 4 5 4 12 4 18 5 21 6 17 6 24 7 15 7 17 8 19 8 27 9 10 9 13 9 25 11 12 11 14 11 26 15 16 15 28 17 18 19 20 19 22 21 22 21 23 24 25 24 26 27 28 27 29 -0.013555428 -1009.955472252184 14.61442 -14.37978 0.23464 13.87467 -13.15147 0.72320 -0.54514 1.25082 0.70568 1.03733 2.63668 Orca 5.0.3 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.2509,-1.2693,-.0093;-.9452,-1.3689,1.377;-1.7863,-2.486,-.4202;-2.2108,-.2404,-.1752;-.0763,-.908,-.7882;.5954,-1.6215,-.7742;1.1262,1.8677,-1.1092;1.0103,1.9817,.9569;2.5296,-.555,1.8213;-1.7381,2.6415,.1433;-1.063,2.6586,.8372;-1.0313,.2755,-3.1146;-.592,-.2503,-2.4174;-1.9829,1.7094,.0782;-1.9423,.2881,-2.8118;.6517,2.38,1.8037;1.2041,3.1408,1.9878;1.4777,1.2754,-.4015;.903,.4771,-.4775;3.1693,-.7043,1.0924;2.9788,.014,.477;1.9175,-2.7301,-.2556;2.4539,-2.0665,.2345;1.4143,-3.1888,.4208;-.0168,2.7251,-2.1301;-.6725,2.8488,-1.4188;-.3581,1.9583,-2.6276;1.155,-.1966,2.9101;.9666,.74,2.7386;.4247,-.6589,2.4745; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1079.3042391959 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 1.922e-02 Time for diagonalization 0.010 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 0.023 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 4 211.8008096 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58.5662 60.3948 60.6626 66.4550 69.4987 70.5665 70.6759 70.8255 71.2233 71.8235 72.3692 72.6087 72.9565 73.1744 74.0351 75.4867 76.7263 76.9393 77.2340 77.4855 77.6310 77.7782 78.6014 79.2426 79.9754 88.1580 91.3496 92.6020 92.8734 274.5810 690.9167 693.1262 694.4815 695.7361 696.0803 697.6473 698.3681 700.0114 700.7876 894.1542 894.5788 902.6089 -1.0000000 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.699537 -0.418099 -0.390007 -0.418873 -0.803137 0.469927 0.448587 0.457307 0.441088 -0.893135 0.432181 -0.872044 0.464227 0.444328 0.417561 -0.881429 0.408840 -0.940809 0.462761 -0.895390 0.432180 -0.870506 0.444868 0.416813 -0.906067 0.428975 0.434434 -0.899853 0.437199 0.448535 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 4.3005 9.4181 9.3900 9.4189 8.8031 0.5301 0.5514 0.5427 0.5589 8.8931 0.5678 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211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.2477,-1.2714,-.0121;-.9421,-1.3747,1.3739;-1.7849,-2.4869,-.425;-2.2065,-.2411,-.176;-.0733,-.91,-.7907;.5993,-1.6225,-.7763;1.1232,1.8676,-1.1127;1.0141,1.9771,.9579;2.5289,-.553,1.8251;-1.736,2.6437,.1464;-1.0619,2.6607,.8413;-1.0342,.2794,-3.113;-.5924,-.2514,-2.4213;-1.9821,1.7119,.0824;-1.9443,.2875,-2.8071;.652,2.3821,1.8001;1.2088,3.1398,1.9846;1.4761,1.2767,-.4048;.9054,.4756,-.4815;3.1681,-.7065,1.0966;2.9817,.0122,.4805;1.9186,-2.7336,-.2505;2.4548,-2.0698,.2393;1.4109,-3.1881,.4252;-.0212,2.728,-2.1292;-.6781,2.8522,-1.4192;-.3619,1.9618,-2.628;1.1508,-.1942,2.909;.9631,.7422,2.735;.4221,-.658,2.4724; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1079.2983806394 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 1.923e-02 Time for diagonalization 0.012 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.018 sec Total time needed 0.031 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 4 211.8008096 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211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.2425,-1.2727,-.0169;-.9366,-1.381,1.3691;-1.7815,-2.4857,-.4334;-2.1999,-.2409,-.177;-.0668,-.9118,-.7949;.6035,-1.627,-.7784;1.1234,1.8685,-1.115;1.0163,1.9779,.9512;2.5254,-.5505,1.8283;-1.7392,2.6468,.1523;-1.0614,2.6654,.8437;-1.041,.282,-3.1124;-.5934,-.2503,-2.4254;-1.9825,1.7144,.0884;-1.9489,.288,-2.8012;.6556,2.3826,1.7944;1.2152,3.1378,1.9808;1.4792,1.2765,-.4094;.9101,.4739,-.4865;3.1653,-.7055,1.1002;2.9803,.012,.4821;1.92,-2.7404,-.2436;2.4542,-2.0737,.2451;1.4106,-3.1911,.4333;-.0256,2.7303,-2.1273;-.6794,2.8542,-1.4147;-.3678,1.9632,-2.6237;1.1463,-.1927,2.9065;.9561,.7434,2.7338;.4163,-.6566,2.4727; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1079.3060897641 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 1.925e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.024 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 4 211.8008096 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AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.2395,-1.2752,-.02;-.9334,-1.3866,1.3657;-1.7803,-2.4867,-.4387;-2.1957,-.2419,-.1778;-.0636,-.9142,-.7975;.607,-1.6291,-.7795;1.1231,1.8684,-1.1171;1.0168,1.9791,.9469;2.5206,-.551,1.8303;-1.7384,2.6489,.1562;-1.0585,2.6668,.8457;-1.0449,.2842,-3.1117;-.5947,-.2498,-2.4283;-1.9815,1.7166,.0916;-1.9515,.2891,-2.7965;.6581,2.3832,1.7916;1.2183,3.1379,1.9777;1.4795,1.2765,-.412;.9113,.4733,-.4891;3.1646,-.7053,1.1054;2.9804,.0104,.4849;1.9218,-2.7429,-.2388;2.455,-2.0759,.2503;1.4084,-3.1906,.4371;-.0284,2.7315,-2.1255;-.6826,2.8568,-1.4135;-.373,1.9663,-2.6233;1.1422,-.1911,2.908;.9547,.7447,2.7302;.4155,-.6561,2.4698; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1079.2445783987 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 1.925e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.017 sec Total time needed 0.027 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 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.2395,-1.2752,-.02;-.9334,-1.3866,1.3657;-1.7803,-2.4867,-.4387;-2.1957,-.2419,-.1778;-.0636,-.9142,-.7975;.607,-1.6291,-.7795;1.1231,1.8684,-1.1171;1.0168,1.9791,.9469;2.5206,-.551,1.8303;-1.7384,2.6489,.1562;-1.0585,2.6668,.8457;-1.0449,.2842,-3.1117;-.5947,-.2498,-2.4283;-1.9815,1.7166,.0916;-1.9515,.2891,-2.7965;.6581,2.3832,1.7916;1.2183,3.1379,1.9777;1.4795,1.2765,-.412;.9113,.4733,-.4891;3.1646,-.7053,1.1054;2.9804,.0104,.4849;1.9218,-2.7429,-.2388;2.455,-2.0759,.2503;1.4084,-3.1906,.4371;-.0284,2.7315,-2.1255;-.6826,2.8568,-1.4135;-.373,1.9663,-2.6233;1.1422,-.1911,2.908;.9547,.7447,2.7302;.4155,-.6561,2.4698; -1010.05345857 1079.24457840 -2089.29803696 -3568.00116166 1478.70312469 -2014.05427657 1004.00081801 2.00602852 61.000060208535 61.000060208535 122.000120417070 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58.5465 60.3944 60.6657 66.4486 69.4551 70.5505 70.6905 70.8171 71.1974 71.8224 72.3724 72.6096 72.9680 73.1759 74.0278 75.4914 76.6616 76.9218 77.1905 77.4903 77.6264 77.7807 78.5913 79.2729 79.9875 88.1450 91.3351 92.6024 92.8715 274.5744 690.9145 693.0952 694.4657 695.7322 696.0657 697.6379 698.3719 699.9989 700.7657 894.1706 894.5801 902.6122 -1.0000000 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.699115 -0.418552 -0.389779 -0.418774 -0.802856 0.469419 0.448730 0.457608 0.441247 -0.892970 0.432780 -0.871677 0.463971 0.443551 0.418255 -0.881855 0.409048 -0.941050 0.462976 -0.895286 0.431633 -0.870599 0.444684 0.417098 -0.906163 0.429087 0.434513 -0.900098 0.437210 0.448735 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 4.3009 9.4186 9.3898 9.4188 8.8029 0.5306 0.5513 0.5424 0.5588 8.8930 0.5672 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0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.8598 0.9819 0.8581 0.8635 0.6497 0.1184 0.1562 0.1393 0.6547 0.1741 0.6004 0.2065 0.6784 0.1550 0.7305 0.7345 0.1289 0.6823 0.8003 0.1309 0.8107 0.1102 0.6424 0.7578 0.1616 0.6676 0.8035 0.7095 0.7044 0.7181 0.7204 0 1 0 2 0 3 0 4 4 5 4 12 4 18 5 21 6 17 6 24 7 15 7 17 8 19 8 27 9 10 9 13 9 25 11 12 11 14 11 26 15 16 15 28 17 18 19 20 19 22 21 22 21 23 24 25 24 26 27 28 27 29 -0.013550942 -1009.955498337060 14.51754 -14.28319 0.23435 13.96589 -13.22777 0.73812 -0.45438 1.15141 0.69703 1.04192 2.64835 Orca 5.0.3 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.2395,-1.2752,-.02;-.9334,-1.3866,1.3657;-1.7803,-2.4867,-.4387;-2.1957,-.2419,-.1778;-.0636,-.9142,-.7975;.607,-1.6291,-.7795;1.1231,1.8684,-1.1171;1.0168,1.9791,.9469;2.5206,-.551,1.8303;-1.7384,2.6489,.1562;-1.0585,2.6668,.8457;-1.0449,.2842,-3.1117;-.5947,-.2498,-2.4283;-1.9815,1.7166,.0916;-1.9515,.2891,-2.7965;.6581,2.3832,1.7916;1.2183,3.1379,1.9777;1.4795,1.2765,-.412;.9113,.4733,-.4891;3.1646,-.7053,1.1054;2.9804,.0104,.4849;1.9218,-2.7429,-.2388;2.455,-2.0759,.2503;1.4084,-3.1906,.4371;-.0284,2.7315,-2.1255;-.6826,2.8568,-1.4135;-.373,1.9663,-2.6233;1.1422,-.1911,2.908;.9547,.7447,2.7302;.4155,-.6561,2.4698; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1079.2445783987 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 1.925e-02 Time for diagonalization 0.041 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 0.072 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 4 211.8008096 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