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:.0353,-1.3252,-.5089;.9441,-1.1005,-1.5568;-1.2696,-1.182,-.9904;.2177,-2.5571,.0688;.3151,-.2786,.5417;.2393,.677,.1992;-.294,-.329,1.4275;2.781,-.2858,-.8356;-1.8731,-3.0763,1.537;-1.1922,-.2621,2.4731;-1.6577,.5895,2.3135;.0362,2.1287,-.2879;.9464,2.5229,-.2465;-1.8253,-.9934,2.3028;-.1865,1.9976,-1.2358;3.4016,.1882,-.2706;3.2719,-.2054,.5957;-2.5841,-2.429,1.5567;-2.6746,-2.1676,.6348;-.5072,1.267,-2.8216;-1.3508,.8179,-2.7173;.1274,.5426,-2.8424;2.5774,2.7784,-.1238;2.9697,1.8798,-.1732;3.03,3.3085,-.7812;-2.0434,2.1887,1.6504;-1.3933,2.3392,.9431;-1.9219,2.9073,2.2729; 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 940.4333510189 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 1.849e-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 0.012 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:.0353,-1.3252,-.5089;.9441,-1.1005,-1.5568;-1.2696,-1.182,-.9904;.2177,-2.5571,.0688;.3151,-.2786,.5417;.2393,.677,.1992;-.294,-.329,1.4275;2.781,-.2858,-.8356;-1.8731,-3.0763,1.537;-1.1922,-.2621,2.4731;-1.6577,.5895,2.3135;.0362,2.1287,-.2879;.9464,2.5229,-.2465;-1.8253,-.9934,2.3028;-.1865,1.9976,-1.2358;3.4016,.1882,-.2706;3.2719,-.2054,.5957;-2.5841,-2.429,1.5567;-2.6746,-2.1676,.6348;-.5072,1.267,-2.8216;-1.3508,.8179,-2.7173;.1274,.5426,-2.8424;2.5774,2.7784,-.1238;2.9697,1.8798,-.1732;3.03,3.3085,-.7812;-2.0434,2.1887,1.6504;-1.3933,2.3392,.9431;-1.9219,2.9073,2.2729; -934.26185534 940.43335102 -1874.69520636 -3168.65963037 1293.96442401 -1862.88434943 928.62249409 2.00607282 56.000054807567 56.000054807567 112.000109615135 -59.247046344182 -5.079469736842 -64.326516081024 0 1 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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 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 0.714338 -0.406706 -0.400864 -0.363029 -0.821815 0.497439 0.512019 0.458761 0.444835 -0.898975 0.462442 -0.929538 0.475465 0.464916 0.463955 -0.842583 0.441039 -0.826539 0.449772 -0.829755 0.443076 0.451407 -0.871273 0.458724 0.427607 -0.858326 0.456807 0.426800 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 4.2857 9.4067 9.4009 9.3630 8.8218 0.5026 0.4880 0.5412 0.5552 8.8990 0.5376 8.9295 0.5245 0.5351 0.5360 8.8426 0.5590 8.8265 0.5502 8.8298 0.5569 0.5486 8.8713 0.5413 0.5724 8.8583 0.5432 0.5732 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 0.7143 -0.4067 -0.4009 -0.3630 -0.8218 0.4974 0.5120 0.4588 0.4448 -0.8990 0.4624 -0.9295 0.4755 0.4649 0.4640 -0.8426 0.4410 -0.8265 0.4498 -0.8298 0.4431 0.4514 -0.8713 0.4587 0.4276 -0.8583 0.4568 0.4268 3.6534 1.0019 1.0054 1.0516 1.8027 0.7782 0.7547 0.7945 0.7895 1.6813 0.8105 1.6706 0.8016 0.8073 0.8088 1.7025 0.7888 1.7223 0.7917 1.7209 0.7904 0.7947 1.6657 0.8122 0.7987 1.6733 0.8053 0.7988 3.6534 1.0019 1.0054 1.0516 1.8027 0.7782 0.7547 0.7945 0.7895 1.6813 0.8105 1.6706 0.8016 0.8073 0.8088 1.7025 0.7888 1.7223 0.7917 1.7209 0.7904 0.7947 1.6657 0.8122 0.7987 1.6733 0.8053 0.7988 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 0.8666 0.9248 1.0030 0.7379 0.5387 0.4559 0.2276 0.2947 0.7345 0.7766 0.6620 0.6633 0.1453 0.6230 0.6576 0.1747 0.1419 0.1477 0.7856 0.1466 0.7612 0.7798 0.7521 0.6636 0.7978 0.7032 0.7993 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 9 10 9 13 10 25 11 12 11 14 12 22 13 17 14 19 15 16 15 23 17 18 19 20 19 21 22 23 22 24 25 26 25 27 -0.011582020 -934.177474239607 0.32807 -0.06724 0.26083 15.79070 -14.63674 1.15396 6.21674 -6.32207 -0.10533 1.18775 3.01901 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:.0351,-1.3245,-.5095;.9432,-1.0989,-1.5575;-1.2697,-1.1818,-.9906;.2184,-2.556,.0686;.3149,-.2781,.5414;.2387,.6774,.1994;-.2939,-.3293,1.4268;2.7805,-.2881,-.8355;-1.8725,-3.0762,1.5373;-1.1908,-.262,2.4726;-1.6575,.5889,2.3131;.0351,2.1284,-.2885;.9449,2.5237,-.2459;-1.8234,-.994,2.3044;-.1867,1.9988,-1.2367;3.4001,.1876,-.2709;3.2713,-.2051,.5963;-2.5835,-2.4289,1.5576;-2.6757,-2.1675,.636;-.506,1.2667,-2.8217;-1.3507,.8193,-2.7191;.1278,.5417,-2.8424;2.5767,2.7779,-.125;2.9708,1.88,-.1697;3.0316,3.3076,-.7814;-2.0438,2.1881,1.6502;-1.3936,2.3386,.943;-1.9223,2.9068,2.2727; 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 940.5630417860 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 1.846e-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 0.015 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 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:.0351,-1.3245,-.5095;.9432,-1.0989,-1.5575;-1.2697,-1.1818,-.9906;.2184,-2.556,.0686;.3149,-.2781,.5414;.2387,.6774,.1994;-.2939,-.3293,1.4268;2.7805,-.2881,-.8355;-1.8725,-3.0762,1.5373;-1.1908,-.262,2.4726;-1.6575,.5889,2.3131;.0351,2.1284,-.2885;.9449,2.5237,-.2459;-1.8234,-.994,2.3044;-.1867,1.9988,-1.2367;3.4001,.1876,-.2709;3.2713,-.2051,.5963;-2.5835,-2.4289,1.5576;-2.6757,-2.1675,.636;-.506,1.2667,-2.8217;-1.3507,.8193,-2.7191;.1278,.5417,-2.8424;2.5767,2.7779,-.125;2.9708,1.88,-.1697;3.0316,3.3076,-.7814;-2.0438,2.1881,1.6502;-1.3936,2.3386,.943;-1.9223,2.9068,2.2727; -934.26190359 940.56304179 -1874.82494538 -3168.92964397 1294.10469859 -1862.88620669 928.62430310 2.00607092 56.000055540389 56.000055540389 112.000111080778 -59.247312329257 -5.079524078975 -64.326836408231 0 1 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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 940.5581236143 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 1.846e-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 0.015 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 4 195.8014096 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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 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 0.713872 -0.406597 -0.400529 -0.363075 -0.821814 0.497542 0.512160 0.458883 0.444893 -0.899062 0.462470 -0.929509 0.475553 0.464951 0.464050 -0.842678 0.440960 -0.826596 0.449758 -0.829977 0.443024 0.451587 -0.871485 0.458798 0.427607 -0.858337 0.456792 0.426759 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 4.2861 9.4066 9.4005 9.3631 8.8218 0.5025 0.4878 0.5411 0.5551 8.8991 0.5375 8.9295 0.5244 0.5350 0.5359 8.8427 0.5590 8.8266 0.5502 8.8300 0.5570 0.5484 8.8715 0.5412 0.5724 8.8583 0.5432 0.5732 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 0.7139 -0.4066 -0.4005 -0.3631 -0.8218 0.4975 0.5122 0.4589 0.4449 -0.8991 0.4625 -0.9295 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19 20 19 21 22 23 22 24 25 26 25 27 -0.011583374 -934.177501554823 0.32882 -0.07129 0.25753 15.78301 -14.62736 1.15565 6.22441 -6.32698 -0.10257 1.18843 3.02074 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:.0348,-1.3239,-.51;.9428,-1.099,-1.5583;-1.2698,-1.1811,-.991;.2181,-2.5553,.0684;.3151,-.2773,.5405;.2386,.6781,.1982;-.293,-.3283,1.4265;2.7798,-.2881,-.8338;-1.8718,-3.0769,1.5386;-1.1895,-.2622,2.4728;-1.6563,.5886,2.3135;.0345,2.1296,-.2887;.9446,2.524,-.2469;-1.8221,-.9941,2.3046;-.187,1.9988,-1.2369;3.3997,.1863,-.2684;3.2705,-.2072,.5981;-2.5829,-2.4297,1.5592;-2.6756,-2.168,.6378;-.5058,1.2683,-2.8231;-1.3505,.8209,-2.7209;.1284,.5435,-2.843;2.5771,2.7777,-.1249;2.9693,1.879,-.1704;3.0323,3.3065,-.7815;-2.0446,2.1872,1.6499;-1.3945,2.3379,.9425;-1.9231,2.9059,2.2724; 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 940.5142972961 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 1.847e-02 Time for diagonalization 0.028 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.038 sec Total time needed 0.067 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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19 20 19 21 22 23 22 24 25 26 25 27 -0.011582575 -934.177486797986 0.33132 -0.07137 0.25996 15.77806 -14.62694 1.15112 6.22718 -6.32912 -0.10194 1.18451 3.01078 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:.0346,-1.3235,-.5105;.9424,-1.0982,-1.559;-1.2702,-1.1808,-.991;.2184,-2.555,.0676;.3151,-.2771,.5401;.2384,.6784,.1981;-.2928,-.3285,1.4263;2.7797,-.2895,-.8327;-1.8711,-3.0771,1.5391;-1.1888,-.2622,2.4732;-1.656,.5884,2.3137;.0341,2.1299,-.2893;.944,2.5243,-.247;-1.8213,-.9943,2.3054;-.1872,1.9998,-1.2376;3.3996,.1853,-.2677;3.2695,-.2067,.5993;-2.5822,-2.43,1.5603;-2.6759,-2.1684,.6389;-.505,1.2688,-2.8235;-1.3504,.8225,-2.7223;.1282,.5433,-2.8433;2.5768,2.7767,-.1252;2.9698,1.8784,-.171;3.0326,3.3065,-.7808;-2.0447,2.1866,1.6498;-1.395,2.3377,.9422;-1.9237,2.9056,2.272; 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 940.5160001651 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 1.847e-02 Time for diagonalization 0.038 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.039 sec Total time needed 0.078 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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19 20 19 21 22 23 22 24 25 26 25 27 -0.011581959 -934.177496220501 0.33088 -0.07361 0.25727 15.77635 -14.62311 1.15324 6.23186 -6.33278 -0.10092 1.18589 3.01430 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:.0343,-1.3232,-.5108;.942,-1.0981,-1.5594;-1.2705,-1.1808,-.9911;.2183,-2.5545,.0678;.3149,-.2766,.5396;.2379,.6788,.1975;-.2925,-.3281,1.426;2.7798,-.2898,-.8324;-1.8702,-3.0771,1.5396;-1.1881,-.2622,2.4731;-1.6555,.5884,2.3143;.0339,2.1304,-.2898;.9439,2.5245,-.2477;-1.8207,-.9943,2.3055;-.1877,2.0003,-1.238;3.3992,.1848,-.2668;3.2688,-.2079,.6;-2.5817,-2.4304,1.5611;-2.6756,-2.1685,.6398;-.5049,1.2696,-2.8244;-1.35,.8227,-2.723;.1288,.5446,-2.8432;2.5771,2.7764,-.1248;2.9695,1.8779,-.1707;3.0328,3.3059,-.7807;-2.0451,2.1862,1.6496;-1.3953,2.3373,.9421;-1.924,2.9051,2.2719; 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 940.5043966488 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 1.846e-02 Time for diagonalization 0.025 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 0.039 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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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 0.713911 -0.406663 -0.400404 -0.363157 -0.821860 0.497510 0.512119 0.458899 0.444872 -0.899005 0.462434 -0.929449 0.475521 0.464923 0.464022 -0.842690 0.440948 -0.826523 0.449762 -0.829921 0.443031 0.451578 -0.871492 0.458757 0.427603 -0.858296 0.456802 0.426768 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 4.2861 9.4067 9.4004 9.3632 8.8219 0.5025 0.4879 0.5411 0.5551 8.8990 0.5376 8.9294 0.5245 0.5351 0.5360 8.8427 0.5591 8.8265 0.5502 8.8299 0.5570 0.5484 8.8715 0.5412 0.5724 8.8583 0.5432 0.5732 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 0.7139 -0.4067 -0.4004 -0.3632 -0.8219 0.4975 0.5121 0.4589 0.4449 -0.8990 0.4624 -0.9294 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19 20 19 21 22 23 22 24 25 26 25 27 -0.011581946 -934.177475626886 0.33386 -0.07596 0.25790 15.77402 -14.62153 1.15249 6.23368 -6.33415 -0.10047 1.18526 3.01268 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:.0339,-1.3226,-.5113;.9415,-1.0978,-1.56;-1.271,-1.18,-.9915;.2177,-2.5538,.0675;.3147,-.2758,.539;.2374,.6794,.1968;-.292,-.3275,1.4257;2.7788,-.29,-.8313;-1.8693,-3.0778,1.5406;-1.187,-.2621,2.4734;-1.6551,.588,2.3141;.0333,2.1312,-.2902;.9437,2.5247,-.2479;-1.8191,-.9948,2.3064;-.1876,2.0005,-1.2384;3.399,.1836,-.2657;3.268,-.2089,.6011;-2.5804,-2.4306,1.5624;-2.675,-2.1692,.6411;-.5044,1.2706,-2.8251;-1.3498,.824,-2.7249;.1291,.5453,-2.8442;2.5773,2.7758,-.1244;2.9688,1.8769,-.1702;3.0335,3.3048,-.7804;-2.0456,2.1855,1.6495;-1.3965,2.3369,.9415;-1.9247,2.9048,2.2714; 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 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(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 1.846e-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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22 23 22 24 25 26 25 27 -0.011582060 -934.177490174295 0.33590 -0.08098 0.25492 15.76748 -14.61723 1.15026 6.23598 -6.33796 -0.10198 1.18257 3.00585 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 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(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 1.846e-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 0.047 sec Total time needed 0.072 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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19 20 19 21 22 23 22 24 25 26 25 27 -0.011581926 -934.177478941452 0.33960 -0.08235 0.25724 15.76613 -14.61497 1.15115 6.23968 -6.33971 -0.10003 1.18378 3.00893 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:.0332,-1.3221,-.512;.9404,-1.0971,-1.561;-1.2719,-1.1795,-.9915;.2175,-2.5533,.0666;.3145,-.2754,.5383;.237,.6799,.1962;-.2918,-.3273,1.4254;2.7793,-.2914,-.8306;-1.8675,-3.0778,1.5414;-1.1861,-.262,2.4738;-1.6545,.588,2.3146;.033,2.1317,-.291;.9433,2.525,-.2484;-1.8181,-.9948,2.3071;-.1882,2.0017,-1.2394;3.3985,.1828,-.2645;3.2669,-.2095,.6022;-2.5791,-2.4312,1.5638;-2.6745,-2.1696,.6426;-.504,1.2714,-2.8263;-1.3494,.8248,-2.7262;.1296,.5461,-2.8444;2.577,2.7749,-.1241;2.9689,1.8761,-.1692;3.0339,3.3038,-.7796;-2.0462,2.1851,1.649;-1.3969,2.3368,.9412;-1.9256,2.9043,2.2711; 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 940.5031581439 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 1.846e-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 0.014 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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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 0.713874 -0.406671 -0.400277 -0.363233 -0.821945 0.497507 0.512098 0.458911 0.444883 -0.898981 0.462409 -0.929386 0.475484 0.464917 0.464004 -0.842630 0.440937 -0.826497 0.449782 -0.829925 0.443015 0.451593 -0.871498 0.458726 0.427577 -0.858254 0.456798 0.426780 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 4.2861 9.4067 9.4003 9.3632 8.8219 0.5025 0.4879 0.5411 0.5551 8.8990 0.5376 8.9294 0.5245 0.5351 0.5360 8.8426 0.5591 8.8265 0.5502 8.8299 0.5570 0.5484 8.8715 0.5413 0.5724 8.8583 0.5432 0.5732 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 0.7139 -0.4067 -0.4003 -0.3632 -0.8219 0.4975 0.5121 0.4589 0.4449 -0.8990 0.4624 -0.9294 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19 20 19 21 22 23 22 24 25 26 25 27 -0.011581667 -934.177483527529 0.34242 -0.08592 0.25650 15.76319 -14.61301 1.15017 6.24301 -6.34263 -0.09962 1.18263 3.00601 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:.0332,-1.3221,-.512;.9404,-1.0971,-1.561;-1.2719,-1.1795,-.9915;.2175,-2.5533,.0666;.3145,-.2754,.5383;.237,.6799,.1962;-.2918,-.3273,1.4254;2.7793,-.2914,-.8306;-1.8675,-3.0778,1.5414;-1.1861,-.262,2.4738;-1.6545,.588,2.3146;.033,2.1317,-.291;.9433,2.525,-.2484;-1.8181,-.9948,2.3071;-.1882,2.0017,-1.2394;3.3985,.1828,-.2645;3.2669,-.2095,.6022;-2.5791,-2.4312,1.5638;-2.6745,-2.1696,.6426;-.504,1.2714,-2.8263;-1.3494,.8248,-2.7262;.1296,.5461,-2.8444;2.577,2.7749,-.1241;2.9689,1.8761,-.1692;3.0339,3.3038,-.7796;-2.0462,2.1851,1.649;-1.3969,2.3368,.9412;-1.9256,2.9043,2.2711; 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 940.5031581439 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 1.846e-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 0.022 sec Total time needed 0.062 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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