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 B F F F O H H H H O H O H H 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 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:1.1593,1.1995,.2981;1.8679,2.1348,.9937;-.0848,1.7176,-.1108;1.8534,.7664,-.8488;.9667,.006,1.1828;.579,.2377,2.0985;.4658,-.8538,.8233;1.2473,-.0654,-2.1932;-1.3599,1.2413,-1.7554;-.2726,-1.9895,.4612;-1.2,-1.7306,.294;-.2219,.6341,3.3395;-1.1019,.8666,2.9551;.0592,-2.4675,-.3335;.1268,1.4368,3.7343;.8135,-.5624,-2.914;1.2071,-.2567,-3.7339;-1.7609,.4852,-2.1924;-1.0026,.0216,-2.5818;-2.4013,1.2722,1.9079;-2.6169,.5125,1.341;-1.9767,1.8922,1.3091;.7131,-3.0937,-1.7857;1.6045,-3.4145,-1.6404;.8006,-2.3019,-2.3452;-2.6825,-.7972,-.0699;-2.4125,-.344,-.9106;-3.5159,-1.2389,-.244; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 952.1035775487 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 1.829e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.026 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:1.1593,1.1995,.2981;1.8679,2.1348,.9937;-.0848,1.7176,-.1108;1.8534,.7664,-.8488;.9667,.006,1.1828;.579,.2377,2.0985;.4658,-.8538,.8233;1.2473,-.0654,-2.1932;-1.3599,1.2413,-1.7554;-.2726,-1.9895,.4612;-1.2,-1.7306,.294;-.2219,.6341,3.3395;-1.1019,.8666,2.9551;.0592,-2.4675,-.3335;.1268,1.4368,3.7343;.8135,-.5624,-2.914;1.2071,-.2567,-3.7339;-1.7609,.4852,-2.1924;-1.0026,.0216,-2.5818;-2.4013,1.2722,1.9079;-2.6169,.5125,1.341;-1.9767,1.8922,1.3091;.7131,-3.0937,-1.7857;1.6045,-3.4145,-1.6404;.8006,-2.3019,-2.3452;-2.6825,-.7972,-.0699;-2.4125,-.344,-.9106;-3.5159,-1.2389,-.244; -934.27030497 952.10357755 -1886.37388252 -3192.21322257 1305.83934005 -1862.91567073 928.64536575 2.00605714 56.000048332645 56.000048332645 112.000096665290 -59.254997758519 -5.083256946081 -64.338254704599 0 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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 0.0000 0.0000 -681.9513 -681.7682 -681.2424 -531.4542 -531.0275 -530.9432 -530.7189 -530.7160 -530.6381 -530.4469 -530.4034 -192.2539 -35.7129 -34.5123 -34.2283 -31.4570 -31.4354 -31.0592 -30.8216 -30.6779 -30.5458 -30.2389 -30.0891 -17.9124 -17.4292 -17.2945 -16.9954 -16.7154 -16.6328 -16.5335 -16.4205 -16.2452 -15.9385 -15.3613 -14.9713 -13.7809 -13.6727 -13.4490 -13.1365 -12.9215 -12.7307 -12.6240 -12.4079 -12.3153 -12.1685 -11.9579 -11.6256 -11.4887 -11.2439 -11.1312 -10.7298 -10.5351 -10.4896 -10.4663 -10.2600 -10.1464 2.1308 2.8748 3.5997 3.7124 4.3131 4.9994 5.5543 6.2311 6.7049 7.0705 7.4714 7.6151 7.7117 8.3281 8.6825 8.8883 9.0813 9.3806 10.1630 10.7303 11.5771 12.7890 14.2382 15.1134 21.6263 22.1213 22.3805 22.6314 23.1950 23.3424 23.7998 23.9400 24.1158 24.3155 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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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.731021 -0.348275 -0.409779 -0.400053 -0.803602 0.514520 0.517591 0.480635 0.445447 -0.916950 0.461517 -0.861829 0.465407 0.464140 0.437042 -0.877272 0.442084 -0.867919 0.450524 -0.861588 0.452637 0.434068 -0.853554 0.427415 0.454859 -0.881647 0.467168 0.436392 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2690 9.3483 9.4098 9.4001 8.8036 0.4855 0.4824 0.5194 0.5546 8.9170 0.5385 8.8618 0.5346 0.5359 0.5630 8.8773 0.5579 8.8679 0.5495 8.8616 0.5474 0.5659 8.8536 0.5726 0.5451 8.8816 0.5328 0.5636 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7310 -0.3483 -0.4098 -0.4001 -0.8036 0.5145 0.5176 0.4806 0.4454 -0.9170 0.4615 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12 19 13 22 15 16 15 18 15 24 17 18 17 26 19 20 19 21 20 25 22 23 22 24 25 26 25 27 -0.011782470 -934.182112638676 -12.57336 12.24328 -0.33008 -12.92364 12.30722 -0.61643 -3.21817 1.77910 -1.43907 1.59995 4.06676 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 B F F F O H H H H O H O H H 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 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:1.1595,1.1978,.2993;1.868,2.1334,.9945;-.0852,1.7164,-.1099;1.8539,.7647,-.8483;.9667,.0044,1.1838;.5784,.2374,2.0989;.4663,-.8555,.8237;1.2476,-.0612,-2.197;-1.3568,1.2392,-1.7507;-.2726,-1.9908,.462;-1.1997,-1.73,.2957;-.2222,.6356,3.3394;-1.1019,.8678,2.954;.0575,-2.4675,-.334;.1267,1.439,3.7326;.8138,-.5607,-2.916;1.2088,-.2581,-3.7362;-1.7627,.4869,-2.194;-1.0061,.0182,-2.5816;-2.4024,1.2719,1.9081;-2.6145,.5115,1.3407;-1.9792,1.8939,1.3097;.7133,-3.0928,-1.7863;1.6049,-3.4145,-1.6406;.8012,-2.2997,-2.3434;-2.6821,-.7964,-.0703;-2.4125,-.3436,-.9114;-3.5151,-1.2389,-.2438; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 951.9885984287 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 1.830e-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 0.013 sec Total time needed 0.041 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 4 195.8014096 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11 14 12 19 13 22 15 16 15 24 17 18 17 26 19 20 19 21 20 25 22 23 22 24 25 26 25 27 -0.011781830 -934.182132111440 -12.57069 12.24459 -0.32610 -12.91385 12.29383 -0.62003 -3.22253 1.78881 -1.43372 1.59572 4.05600 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 B F F F O H H H H O H O H H 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 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:1.1598,1.1939,.3016;1.8673,2.1307,.9959;-.0863,1.7125,-.1086;1.8547,.7611,-.8468;.9668,.0013,1.1859;.5775,.2364,2.1002;.4674,-.8593,.8252;1.2496,-.0559,-2.2037;-1.3499,1.2357,-1.7438;-.2725,-1.9935,.4637;-1.1986,-1.7307,.2962;-.2226,.6393,3.3388;-1.1026,.8705,2.9528;.0577,-2.4694,-.3326;.1267,1.4442,3.7284;.8144,-.5583,-2.9196;1.2106,-.2604,-3.7411;-1.7641,.4891,-2.1924;-1.0124,.0184,-2.5876;-2.4034,1.2706,1.9088;-2.6137,.5115,1.3387;-1.9861,1.8977,1.3111;.7134,-3.0899,-1.7875;1.6042,-3.4141,-1.6409;.8032,-2.2958,-2.3421;-2.6801,-.7966,-.0696;-2.4138,-.3416,-.9108;-3.5137,-1.2388,-.2413; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 951.9704930731 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 1.833e-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 0.021 sec Total time needed 0.041 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 4 195.8014096 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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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.732118 -0.347979 -0.411376 -0.400997 -0.803044 0.514781 0.517825 0.480262 0.445687 -0.916669 0.461559 -0.861876 0.465562 0.464143 0.437044 -0.877020 0.441832 -0.867703 0.450309 -0.861378 0.452809 0.433876 -0.853751 0.427385 0.454761 -0.881631 0.466951 0.436522 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2679 9.3480 9.4114 9.4010 8.8030 0.4852 0.4822 0.5197 0.5543 8.9167 0.5384 8.8619 0.5344 0.5359 0.5630 8.8770 0.5582 8.8677 0.5497 8.8614 0.5472 0.5661 8.8538 0.5726 0.5452 8.8816 0.5330 0.5635 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7321 -0.3480 -0.4114 -0.4010 -0.8030 0.5148 0.5178 0.4803 0.4457 -0.9167 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14 12 19 13 22 15 16 15 24 17 18 17 26 19 20 19 21 20 25 22 23 22 24 25 26 25 27 -0.011779150 -934.182139788736 -12.56853 12.24145 -0.32708 -12.88245 12.26386 -0.61859 -3.24189 1.80474 -1.43715 1.59845 4.06294 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 B F F F O H H H H O H O H H 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 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:1.1598,1.1917,.3023;1.8667,2.1291,.9962;-.0864,1.7104,-.1088;1.8549,.7587,-.846;.9665,-.0003,1.1869;.5766,.2359,2.1008;.4671,-.8611,.8262;1.2501,-.0553,-2.2065;-1.346,1.2338,-1.7394;-.2726,-1.995,.4647;-1.1985,-1.7311,.2971;-.223,.6416,3.3381;-1.1031,.872,2.9517;.0574,-2.4695,-.3325;.1266,1.4476,3.7254;.8148,-.5572,-2.9225;1.2127,-.2611,-3.7438;-1.7642,.4912,-2.1905;-1.0151,.0199,-2.5894;-2.4052,1.2705,1.9094;-2.6126,.5107,1.3389;-1.9897,1.8991,1.3123;.7136,-3.0883,-1.788;1.6042,-3.413,-1.6418;.8035,-2.2937,-2.3421;-2.6796,-.7957,-.0687;-2.4121,-.3439,-.9112;-3.513,-1.2384,-.2397; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 951.9951358535 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 1.833e-02 Time for diagonalization 0.017 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 0.028 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 4 195.8014096 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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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.732056 -0.347938 -0.411668 -0.401053 -0.802899 0.514841 0.517845 0.480140 0.445929 -0.916506 0.461461 -0.861907 0.465557 0.464152 0.437086 -0.876981 0.441822 -0.867688 0.450139 -0.861302 0.452941 0.433821 -0.853848 0.427430 0.454708 -0.881642 0.466938 0.436565 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2679 9.3479 9.4117 9.4011 8.8029 0.4852 0.4822 0.5199 0.5541 8.9165 0.5385 8.8619 0.5344 0.5358 0.5629 8.8770 0.5582 8.8677 0.5499 8.8613 0.5471 0.5662 8.8538 0.5726 0.5453 8.8816 0.5331 0.5634 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7321 -0.3479 -0.4117 -0.4011 -0.8029 0.5148 0.5178 0.4801 0.4459 -0.9165 0.4615 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12 11 14 12 19 13 22 15 16 15 24 17 18 17 26 19 20 19 21 20 25 22 23 22 24 25 26 25 27 -0.011779654 -934.182144092941 -12.56447 12.24017 -0.32430 -12.86836 12.24643 -0.62193 -3.24842 1.80898 -1.43944 1.60123 4.07001 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 B F F F O H H H H O H O H H 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 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:1.1602,1.1864,.3034;1.866,2.1251,.9966;-.0857,1.7056,-.1098;1.8554,.7523,-.8439;.9655,-.0036,1.1891;.5746,.235,2.1024;.4656,-.8649,.8289;1.2505,-.0555,-2.2122;-1.3384,1.2286,-1.7298;-.2721,-1.9988,.4668;-1.198,-1.7339,.3;-.2241,.6476,3.3361;-1.1047,.8761,2.9492;.0579,-2.4693,-.3329;.1268,1.4561,3.7174;.8174,-.5562,-2.9302;1.2192,-.2619,-3.7503;-1.7631,.4944,-2.1856;-1.0189,.023,-2.5915;-2.4098,1.2691,1.9108;-2.6119,.5089,1.3388;-1.9995,1.902,1.3153;.7141,-3.0841,-1.7894;1.6045,-3.4091,-1.6451;.8029,-2.2895,-2.3444;-2.677,-.7968,-.0665;-2.4119,-.3409,-.9078;-3.5119,-1.2374,-.2363; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 952.0981144439 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 1.832e-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 0.011 sec Total time needed 0.038 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 4 195.8014096 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12 19 13 22 15 16 15 24 17 18 17 26 19 20 19 21 20 25 22 23 22 24 25 26 25 27 -0.011780641 -934.182149162111 -12.56736 12.23818 -0.32918 -12.82214 12.20548 -0.61666 -3.25830 1.81517 -1.44313 1.60351 4.07580 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 B F F F O H H H H O H O H H 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 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:1.1602,1.1841,.3032;1.8656,2.1236,.9962;-.0853,1.7031,-.1108;1.8559,.7488,-.8429;.9649,-.0048,1.1901;.5735,.2351,2.103;.4656,-.8672,.8309;1.2517,-.057,-2.2142;-1.3325,1.227,-1.7234;-.2721,-2.0001,.4674;-1.198,-1.7357,.2996;-.2245,.6509,3.3353;-1.1058,.8781,2.9492;.0594,-2.4695,-.3325;.1272,1.4605,3.7131;.8187,-.5561,-2.9331;1.2219,-.2621,-3.7526;-1.7618,.4967,-2.1817;-1.0212,.0249,-2.5938;-2.4115,1.268,1.9117;-2.6139,.5085,1.3389;-2.006,1.9038,1.3158;.7135,-3.081,-1.7906;1.6039,-3.4064,-1.6472;.8021,-2.2878,-2.3476;-2.6765,-.7968,-.0645;-2.4095,-.3436,-.9066;-3.5119,-1.2365,-.234; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 952.2096121204 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 1.833e-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 0.010 sec Total time needed 0.048 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 4 195.8014096 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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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.731117 -0.348251 -0.411871 -0.400560 -0.802776 0.514985 0.517921 0.479831 0.446814 -0.916308 0.461522 -0.861995 0.465824 0.464320 0.437175 -0.876920 0.441814 -0.868190 0.449745 -0.861030 0.453178 0.433527 -0.854246 0.427476 0.454799 -0.881610 0.467027 0.436681 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2689 9.3483 9.4119 9.4006 8.8028 0.4850 0.4821 0.5202 0.5532 8.9163 0.5385 8.8620 0.5342 0.5357 0.5628 8.8769 0.5582 8.8682 0.5503 8.8610 0.5468 0.5665 8.8542 0.5725 0.5452 8.8816 0.5330 0.5633 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7311 -0.3483 -0.4119 -0.4006 -0.8028 0.5150 0.5179 0.4798 0.4468 -0.9163 0.4615 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12 11 14 12 19 13 22 15 16 15 24 17 18 17 26 19 20 19 21 20 25 22 23 22 24 25 26 25 27 -0.011781403 -934.182153095030 -12.56846 12.23711 -0.33135 -12.80423 12.18586 -0.61837 -3.26282 1.81341 -1.44941 1.61027 4.09298 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 B F F F O H H H H O H O H H 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 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:1.1602,1.1841,.3032;1.8656,2.1236,.9962;-.0853,1.7031,-.1108;1.8559,.7488,-.8429;.9649,-.0048,1.1901;.5735,.2351,2.103;.4656,-.8672,.8309;1.2517,-.057,-2.2142;-1.3325,1.227,-1.7234;-.2721,-2.0001,.4674;-1.198,-1.7357,.2996;-.2245,.6509,3.3353;-1.1058,.8781,2.9492;.0594,-2.4695,-.3325;.1272,1.4605,3.7131;.8187,-.5561,-2.9331;1.2219,-.2621,-3.7526;-1.7618,.4967,-2.1817;-1.0212,.0249,-2.5938;-2.4115,1.268,1.9117;-2.6139,.5085,1.3389;-2.006,1.9038,1.3158;.7135,-3.081,-1.7906;1.6039,-3.4064,-1.6472;.8021,-2.2878,-2.3476;-2.6765,-.7968,-.0645;-2.4095,-.3436,-.9066;-3.5119,-1.2365,-.234; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 952.2096121204 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 1.833e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.028 sec Total time needed 0.042 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 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:1.1602,1.1841,.3032;1.8656,2.1236,.9962;-.0853,1.7031,-.1108;1.8559,.7488,-.8429;.9649,-.0048,1.1901;.5735,.2351,2.103;.4656,-.8672,.8309;1.2517,-.057,-2.2142;-1.3325,1.227,-1.7234;-.2721,-2.0001,.4674;-1.198,-1.7357,.2996;-.2245,.6509,3.3353;-1.1058,.8781,2.9492;.0594,-2.4695,-.3325;.1272,1.4605,3.7131;.8187,-.5561,-2.9331;1.2219,-.2621,-3.7526;-1.7618,.4967,-2.1817;-1.0212,.0249,-2.5938;-2.4115,1.268,1.9117;-2.6139,.5085,1.3389;-2.006,1.9038,1.3158;.7135,-3.081,-1.7906;1.6039,-3.4064,-1.6472;.8021,-2.2878,-2.3476;-2.6765,-.7968,-.0645;-2.4095,-.3436,-.9066;-3.5119,-1.2365,-.234; -934.27040911 952.20961212 -1886.48002123 -3192.43347861 1305.95345738 -1862.90579826 928.63538915 2.00606807 56.000064719133 56.000064719133 112.000129438267 -59.253727842750 -5.083205698206 -64.336933540955 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