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 30 B F F F O H 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 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;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.9534,-1.0457,.8542;-2.0676,-1.4156,.0839;-1.2378,-1.1796,2.2067;.1411,-1.827,.5131;-.6613,.3964,.5625;-1.2269,.882,-.1448;.3494,.7046,.4496;-.6043,1.4324,3.8645;1.1174,2.2886,-1.5755;-.0806,-.8101,-2.9911;1.6517,1.1671,.2317;2.1493,.4105,-.1689;2.6004,-.9993,-1.0028;2.0872,-.9172,-1.8246;2.0381,1.3698,1.1254;2.1243,-1.66,-.491;.5684,2.261,-2.3691;.7779,1.4075,-2.7784;.0576,.7395,3.9135;-.3329,-.0038,3.4339;.8362,-.5083,-3.1657;1.0419,-.7601,-4.0674;-1.8152,1.6607,-1.2977;-1.0143,2.0123,-1.7609;-2.2237,1.0469,-1.9162;-1.7574,-1.1588,-2.6101;-1.881,-1.3675,-1.6678;-2.2748,-1.8018,-3.0969;2.3458,1.5742,2.7349;1.5375,1.2839,3.214;3.0735,1.0877,3.1248; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1088.4927171762 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 1.783e-02 Time for diagonalization 0.016 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 0.031 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.9534,-1.0457,.8542;-2.0676,-1.4156,.0839;-1.2378,-1.1796,2.2067;.1411,-1.827,.5131;-.6613,.3964,.5625;-1.2269,.882,-.1448;.3494,.7046,.4496;-.6043,1.4324,3.8645;1.1174,2.2886,-1.5755;-.0806,-.8101,-2.9911;1.6517,1.1671,.2317;2.1493,.4105,-.1689;2.6004,-.9993,-1.0028;2.0872,-.9172,-1.8246;2.0381,1.3698,1.1254;2.1243,-1.66,-.491;.5684,2.261,-2.3691;.7779,1.4075,-2.7784;.0576,.7395,3.9135;-.3329,-.0038,3.4339;.8362,-.5083,-3.1657;1.0419,-.7601,-4.0674;-1.8152,1.6607,-1.2977;-1.0143,2.0123,-1.7609;-2.2237,1.0469,-1.9162;-1.7574,-1.1588,-2.6101;-1.881,-1.3675,-1.6678;-2.2748,-1.8018,-3.0969;2.3458,1.5742,2.7349;1.5375,1.2839,3.214;3.0735,1.0877,3.1248; -1010.55442782 1088.49271718 -2099.04714499 -3569.63350208 1470.58635708 -2014.98850193 1004.43407411 2.00609334 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2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 -681.9770 -681.6604 -681.6364 -531.3302 -531.2066 -531.1243 -530.6154 -530.5841 -530.5395 -530.4113 -530.3223 -530.3015 -192.3857 -35.7946 -34.5730 -34.3834 -31.5155 -31.4117 -31.0454 -30.7746 -30.6500 -30.5209 -30.3033 -30.1603 -29.9018 -17.9307 -17.4167 -17.3669 -17.1343 -16.7080 -16.5331 -16.4235 -16.3403 -16.2485 -16.1420 -15.9624 -15.3413 -15.1652 -14.0093 -13.6114 -13.1942 -13.1261 -12.9960 -12.9628 -12.7086 -12.5671 -12.4483 -12.2866 -12.0578 -11.7923 -11.6904 -11.5861 -11.2078 -11.1725 -10.9439 -10.5689 -10.4367 -10.3487 -10.1909 -10.1121 -10.0060 2.0323 3.0624 3.3132 4.0093 4.2522 4.4076 5.1457 5.8186 6.1600 6.4724 6.9325 7.2590 7.4664 7.9687 8.2394 8.5523 8.5947 8.8584 9.4807 9.8075 10.0099 11.1006 11.7257 13.5635 13.8971 14.9198 21.2827 22.3407 22.5642 22.6364 22.9630 23.3245 23.4583 23.7586 23.9468 24.3275 24.8522 25.0171 25.1280 25.2412 25.4746 25.9408 26.0363 26.6426 26.7253 27.0258 27.2174 27.7656 27.8922 28.0622 28.8438 29.0030 29.3099 29.4551 30.0546 30.1447 30.5774 30.9570 31.2968 31.5057 31.8190 31.9859 32.1682 32.5736 32.7170 32.8434 33.1519 33.3664 33.6768 34.0825 34.1612 34.5346 34.9865 35.1395 35.2699 35.5962 36.1343 36.5318 36.8864 37.4750 37.7697 38.0504 38.0788 39.1741 40.2735 40.8294 41.2471 41.8530 44.9761 45.4785 45.6130 46.7073 47.1997 47.5008 47.6161 47.6962 47.7988 47.8180 47.9866 47.9943 48.0570 48.2918 48.3210 48.4016 48.4280 48.6245 48.6298 48.7070 48.7628 48.8524 48.9444 49.0194 49.4010 49.5832 49.8913 50.1833 50.4938 50.9441 51.1464 51.5045 51.8769 52.6856 52.6978 53.0810 53.3022 54.0369 54.1688 54.7661 55.0710 56.2741 60.3485 65.0407 66.3597 66.8997 67.0308 67.0617 68.2719 68.6288 69.0747 69.1205 70.3494 70.4804 72.5047 72.9659 73.2690 73.5906 73.7829 74.1582 74.5349 74.6067 76.3017 76.7893 81.1659 82.3077 88.4802 88.8530 89.2992 270.4447 686.8548 688.8376 690.6862 691.5727 692.4812 694.1871 694.4756 696.2824 699.2607 890.2713 890.9490 899.1616 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.756363 -0.399182 -0.373248 -0.383098 -0.826432 0.508302 0.509378 0.432566 0.444373 0.468061 -0.936077 0.464150 -0.863832 0.450411 0.479502 0.440227 -0.868572 0.440180 -0.854524 0.471060 -0.872972 0.434301 -0.872583 0.461464 0.436676 -0.880915 0.482181 0.437735 -0.872051 0.461202 0.425356 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 4.2436 9.3992 9.3732 9.3831 8.8264 0.4917 0.4906 0.5674 0.5556 0.5319 8.9361 0.5359 8.8638 0.5496 0.5205 0.5598 8.8686 0.5598 8.8545 0.5289 8.8730 0.5657 8.8726 0.5385 0.5633 8.8809 0.5178 0.5623 8.8721 0.5388 0.5746 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 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 0.7564 -0.3992 -0.3732 -0.3831 -0.8264 0.5083 0.5094 0.4326 0.4444 0.4681 -0.9361 0.4641 -0.8638 0.4504 0.4795 0.4402 -0.8686 0.4402 -0.8545 0.4711 -0.8730 0.4343 -0.8726 0.4615 0.4367 -0.8809 0.4822 0.4377 -0.8721 0.4612 0.4254 3.5790 1.0153 1.0473 1.0305 1.7907 0.7696 0.7605 0.7938 0.8061 0.8027 1.6552 0.8125 1.6879 0.8125 0.7989 0.8033 1.6804 0.8206 1.6879 0.7898 1.6868 0.7930 1.6933 0.8137 0.8078 1.6671 0.7833 0.7917 1.6650 0.8104 0.8001 3.5790 1.0153 1.0473 1.0305 1.7907 0.7696 0.7605 0.7938 0.8061 0.8027 1.6552 0.8125 1.6879 0.8125 0.7989 0.8033 1.6804 0.8206 1.6879 0.7898 1.6868 0.7930 1.6933 0.8137 0.8078 1.6671 0.7833 0.7917 1.6650 0.8104 0.8001 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 0.8596 0.9348 0.9556 0.7478 0.1114 0.5173 0.4639 0.2411 0.2837 0.7950 0.7491 0.6591 0.1391 0.6303 0.6170 0.1772 0.7072 0.7657 0.1053 0.1770 0.7218 0.1703 0.7049 0.1509 0.7912 0.6422 0.7646 0.6627 0.7904 0.6582 0.7996 0 1 0 2 0 3 0 4 1 26 4 5 4 6 5 22 6 10 7 18 8 16 9 20 9 25 10 11 10 14 11 12 12 13 12 15 13 20 14 28 16 17 16 23 18 19 18 29 20 21 22 23 22 24 25 26 25 27 28 29 28 30 -0.013317615 -1010.457676377807 10.10207 -10.12727 -0.02520 11.54480 -12.30825 -0.76345 -10.52792 8.91530 -1.61262 1.78438 4.53554 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 30 B F F F O H 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 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;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.9539,-1.0453,.8542;-2.068,-1.416,.0829;-1.2385,-1.179,2.2064;.142,-1.8253,.5137;-.663,.3975,.562;-1.2285,.8826,-.1458;.3478,.7051,.4485;-.6022,1.4324,3.8643;1.1179,2.2857,-1.5721;-.0807,-.8095,-2.9913;1.6499,1.168,.2323;2.1475,.4131,-.1722;2.5988,-1.0002,-1.0006;2.087,-.9167,-1.8232;2.0376,1.3674,1.1262;2.121,-1.6612,-.4907;.5697,2.2612,-2.3666;.778,1.408,-2.7774;.0582,.7382,3.9144;-.333,-.0043,3.4343;.8365,-.5084,-3.1657;1.0417,-.759,-4.0682;-1.8156,1.6613,-1.2989;-1.014,2.0119,-1.7619;-2.2237,1.047,-1.9175;-1.7573,-1.1577,-2.6098;-1.8759,-1.3684,-1.6673;-2.2725,-1.8042,-3.0955;2.3461,1.5752,2.7341;1.539,1.2832,3.214;3.0751,1.088,3.1208; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1088.5592175763 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 1.780e-02 Time for diagonalization 0.016 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 0.045 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.9539,-1.0453,.8542;-2.068,-1.416,.0829;-1.2385,-1.179,2.2064;.142,-1.8253,.5137;-.663,.3975,.562;-1.2285,.8826,-.1458;.3478,.7051,.4485;-.6022,1.4324,3.8643;1.1179,2.2857,-1.5721;-.0807,-.8095,-2.9913;1.6499,1.168,.2323;2.1475,.4131,-.1722;2.5988,-1.0002,-1.0006;2.087,-.9167,-1.8232;2.0376,1.3674,1.1262;2.121,-1.6612,-.4907;.5697,2.2612,-2.3666;.778,1.408,-2.7774;.0582,.7382,3.9144;-.333,-.0043,3.4343;.8365,-.5084,-3.1657;1.0417,-.759,-4.0682;-1.8156,1.6613,-1.2989;-1.014,2.0119,-1.7619;-2.2237,1.047,-1.9175;-1.7573,-1.1577,-2.6098;-1.8759,-1.3684,-1.6673;-2.2725,-1.8042,-3.0955;2.3461,1.5752,2.7341;1.539,1.2832,3.214;3.0751,1.088,3.1208; -1010.55449108 1088.55921758 -2099.11370866 -3569.75998341 1470.64627475 -2014.98451794 1004.43002686 2.00609745 61.000051059544 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19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H 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 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;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.9551,-1.0436,.8546;-2.068,-1.4173,.0807;-1.2408,-1.1774,2.2059;.1439,-1.8212,.5156;-.6674,.4004,.5612;-1.2327,.8846,-.1476;.3432,.7085,.4478;-.5968,1.4321,3.8644;1.1177,2.2807,-1.5638;-.0801,-.8088,-2.9923;1.6461,1.1675,.2313;2.143,.409,-.1677;2.5962,-1.0012,-.9989;2.0857,-.9177,-1.8221;2.0325,1.3714,1.1251;2.1164,-1.6616,-.4899;.5721,2.2608,-2.3606;.7805,1.409,-2.7741;.0608,.7354,3.9158;-.3328,-.0058,3.4356;.8375,-.5077,-3.1666;1.0419,-.756,-4.0701;-1.8173,1.662,-1.3021;-1.0139,2.0125,-1.7629;-2.2228,1.0467,-1.9217;-1.7535,-1.1587,-2.609;-1.871,-1.3681,-1.6661;-2.2667,-1.8092,-3.0933;2.3474,1.5758,2.7301;1.5428,1.282,3.213;3.0787,1.0865,3.11; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1088.7674306546 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 1.779e-02 Time for diagonalization 0.016 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 0.029 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 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0.8125 1.6881 0.8125 0.7988 0.8034 1.6801 0.8209 1.6879 0.7898 1.6862 0.7931 1.6935 0.8138 0.8077 1.6673 0.7830 0.7918 1.6661 0.8105 0.7999 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 0.8571 0.9364 0.9540 0.7470 0.1121 0.5170 0.4641 0.2416 0.2832 0.7950 0.7477 0.6586 0.1398 0.6298 0.6160 0.1776 0.7073 0.7652 0.1053 0.1779 0.7223 0.1707 0.7052 0.1506 0.7913 0.6419 0.7646 0.6617 0.7905 0.6585 0.7994 0 1 0 2 0 3 0 4 1 26 4 5 4 6 5 22 6 10 7 18 8 16 9 20 9 25 10 11 10 14 11 12 12 13 12 15 13 20 14 28 16 17 16 23 18 19 18 29 20 21 22 23 22 24 25 26 25 27 28 29 28 30 -0.013330725 -1010.457694838483 10.11592 -10.13152 -0.01561 11.51853 -12.29207 -0.77354 -10.53238 8.92548 -1.60689 1.78345 4.53318 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 30 B F F F O H 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 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;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.9565,-1.0418,.8553;-2.0672,-1.4185,.0793;-1.2441,-1.176,2.2056;.1444,-1.8177,.518;-.6713,.4026,.5613;-1.2364,.8856,-.149;.3394,.71,.4475;-.5932,1.4316,3.8654;1.1167,2.2771,-1.5574;-.0784,-.809,-2.9929;1.6428,1.168,.2312;2.1392,.4101,-.1696;2.5933,-1.0016,-.9964;2.086,-.9185,-1.8218;2.0307,1.3704,1.125;2.1112,-1.6613,-.4887;.5733,2.2602,-2.3559;.7829,1.4097,-2.7714;.0637,.7342,3.916;-.3317,-.0069,3.4372;.8389,-.5069,-3.1672;1.0429,-.7535,-4.0711;-1.8188,1.662,-1.3047;-1.0139,2.0133,-1.7625;-2.2218,1.0467,-1.9259;-1.7485,-1.1618,-2.6089;-1.8718,-1.3663,-1.6654;-2.2608,-1.813,-3.092;2.3488,1.5763,2.7272;1.5464,1.2799,3.2119;3.082,1.0857,3.1016; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1088.9957867104 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 1.778e-02 Time for diagonalization 0.016 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 0.030 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 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-11.6996 -11.5999 -11.2136 -11.1711 -10.9328 -10.5728 -10.4369 -10.3563 -10.1919 -10.1255 -10.0035 2.0347 3.0538 3.3142 4.0155 4.2432 4.4146 5.1582 5.8142 6.1644 6.4723 6.9500 7.2541 7.4588 7.9813 8.2362 8.5464 8.5964 8.8512 9.4858 9.8086 10.0252 11.0809 11.7030 13.5568 13.8737 14.8961 21.2788 22.3379 22.5567 22.6305 22.9469 23.3362 23.4485 23.7521 23.9444 24.3176 24.8430 25.0134 25.1181 25.2250 25.4711 25.9388 26.0320 26.6350 26.7478 27.0247 27.2037 27.7694 27.8939 28.0646 28.8420 29.0359 29.3146 29.4671 30.0540 30.1609 30.5733 30.9638 31.2660 31.4957 31.8241 31.9845 32.1709 32.6022 32.7078 32.8229 33.1446 33.3854 33.6858 34.0799 34.1686 34.5339 34.9713 35.1431 35.2984 35.5934 36.1666 36.5197 36.8965 37.4567 37.7685 38.0656 38.0973 39.1811 40.2695 40.8407 41.2632 41.8553 44.9576 45.4335 45.5833 46.7144 47.2007 47.5044 47.6157 47.7061 47.7969 47.8276 47.9825 47.9939 48.0552 48.2845 48.3162 48.3971 48.4255 48.6182 48.6297 48.6859 48.7669 48.8376 48.9187 49.0096 49.4070 49.5973 49.8646 50.1756 50.4846 50.9464 51.1343 51.5286 51.8731 52.6954 52.7028 53.0652 53.3075 54.0437 54.1595 54.7640 55.0711 56.2633 60.2893 64.9750 66.3560 66.8741 67.0189 67.0532 68.2746 68.6600 69.0418 69.1353 70.3191 70.4565 72.5485 72.9733 73.2641 73.5777 73.8129 74.1458 74.4941 74.6989 76.3323 76.8036 81.1404 82.2987 88.4346 88.7966 89.3131 270.3922 686.8774 688.8336 690.7046 691.6023 692.5156 694.1736 694.4833 696.3023 699.2772 890.2256 890.9480 899.1370 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.758138 -0.400566 -0.371837 -0.383880 -0.827092 0.508139 0.509654 0.432536 0.444894 0.467929 -0.936801 0.464204 -0.863997 0.450329 0.479714 0.440497 -0.869297 0.439739 -0.854268 0.470934 -0.873388 0.434057 -0.872466 0.461460 0.436685 -0.881245 0.482538 0.437657 -0.871163 0.461208 0.425688 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 4.2419 9.4006 9.3718 9.3839 8.8271 0.4919 0.4903 0.5675 0.5551 0.5321 8.9368 0.5358 8.8640 0.5497 0.5203 0.5595 8.8693 0.5603 8.8543 0.5291 8.8734 0.5659 8.8725 0.5385 0.5633 8.8812 0.5175 0.5623 8.8712 0.5388 0.5743 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 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 0.7581 -0.4006 -0.3718 -0.3839 -0.8271 0.5081 0.5097 0.4325 0.4449 0.4679 -0.9368 0.4642 -0.8640 0.4503 0.4797 0.4405 -0.8693 0.4397 -0.8543 0.4709 -0.8734 0.4341 -0.8725 0.4615 0.4367 -0.8812 0.4825 0.4377 -0.8712 0.4612 0.4257 3.5766 1.0138 1.0494 1.0298 1.7901 0.7697 0.7601 0.7938 0.8063 0.8029 1.6550 0.8125 1.6881 0.8125 0.7987 0.8034 1.6799 0.8209 1.6880 0.7898 1.6860 0.7932 1.6936 0.8138 0.8077 1.6670 0.7831 0.7918 1.6667 0.8104 0.7998 3.5766 1.0138 1.0494 1.0298 1.7901 0.7697 0.7601 0.7938 0.8063 0.8029 1.6550 0.8125 1.6881 0.8125 0.7987 0.8034 1.6799 0.8209 1.6880 0.7898 1.6860 0.7932 1.6936 0.8138 0.8077 1.6670 0.7831 0.7918 1.6667 0.8104 0.7998 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 0.8566 0.9372 0.9537 0.7472 0.1125 0.5168 0.4642 0.2417 0.2829 0.7950 0.7469 0.6583 0.1400 0.6295 0.6153 0.1779 0.7073 0.7649 0.1053 0.1785 0.7225 0.1709 0.7055 0.1504 0.7914 0.6417 0.7647 0.6613 0.7905 0.6586 0.7993 0 1 0 2 0 3 0 4 1 26 4 5 4 6 5 22 6 10 7 18 8 16 9 20 9 25 10 11 10 14 11 12 12 13 12 15 13 20 14 28 16 17 16 23 18 19 18 29 20 21 22 23 22 24 25 26 25 27 28 29 28 30 -0.013337048 -1010.457703659611 10.12523 -10.13953 -0.01430 11.50598 -12.27965 -0.77367 -10.53940 8.93436 -1.60504 1.78183 4.52905 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 30 B F F F O H 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 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;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.9582,-1.0405,.8556;-2.067,-1.4182,.0784;-1.2476,-1.1746,2.2055;.1432,-1.8159,.52;-.6736,.4035,.562;-1.2381,.8859,-.1494;.3374,.7104,.4481;-.5913,1.4307,3.8667;1.1163,2.2764,-1.5547;-.0771,-.8092,-2.9924;1.6411,1.1679,.2306;2.137,.4094,-.1698;2.592,-1.0014,-.9963;2.0858,-.9187,-1.8224;2.0296,1.3709,1.124;2.1088,-1.6597,-.4879;.5738,2.2604,-2.3537;.7832,1.41,-2.7695;.0663,.7338,3.9157;-.3296,-.0075,3.4377;.8397,-.5061,-3.1678;1.0434,-.7529,-4.0715;-1.819,1.6617,-1.3063;-1.0137,2.0126,-1.7633;-2.2221,1.0471,-1.9278;-1.7479,-1.1616,-2.6092;-1.868,-1.3673,-1.6653;-2.2566,-1.8157,-3.0912;2.3502,1.5752,2.7251;1.5478,1.2803,3.2106;3.0829,1.0837,3.099; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1089.1394219345 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 1.776e-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 0.025 sec Total time needed 0.040 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 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H O H O H H H O H O H O H O H H O H H O H H 4.2427 9.4002 9.3719 9.3838 8.8267 0.4918 0.4903 0.5674 0.5550 0.5322 8.9369 0.5358 8.8640 0.5497 0.5202 0.5595 8.8694 0.5603 8.8542 0.5290 8.8734 0.5659 8.8726 0.5385 0.5632 8.8813 0.5174 0.5623 8.8712 0.5387 0.5742 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 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 0.7573 -0.4002 -0.3719 -0.3838 -0.8267 0.5082 0.5097 0.4326 0.4450 0.4678 -0.9369 0.4642 -0.8640 0.4503 0.4798 0.4405 -0.8694 0.4397 -0.8542 0.4710 -0.8734 0.4341 -0.8726 0.4615 0.4368 -0.8813 0.4826 0.4377 -0.8712 0.4613 0.4258 3.5777 1.0141 1.0492 1.0299 1.7906 0.7697 0.7601 0.7937 0.8063 0.8031 1.6550 0.8125 1.6882 0.8126 0.7986 0.8034 1.6799 0.8209 1.6881 0.7897 1.6859 0.7931 1.6935 0.8138 0.8076 1.6670 0.7831 0.7918 1.6666 0.8103 0.7997 3.5777 1.0141 1.0492 1.0299 1.7906 0.7697 0.7601 0.7937 0.8063 0.8031 1.6550 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15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H 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 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;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.9595,-1.0392,.856;-2.0669,-1.4179,.078;-1.2501,-1.1733,2.206;.1429,-1.8136,.5218;-.6754,.4047,.5628;-1.2395,.8863,-.1494;.3355,.7114,.4489;-.5895,1.4302,3.868;1.1155,2.2758,-1.5528;-.0763,-.8083,-2.9934;1.6395,1.1681,.2302;2.135,.4093,-.1702;2.5904,-1.0016,-.9956;2.0857,-.9186,-1.8226;2.0288,1.3712,1.1234;2.1057,-1.6591,-.4874;.5739,2.2604,-2.3525;.7836,1.4105,-2.7689;.0685,.7335,3.9158;-.328,-.0078,3.4383;.8411,-.5063,-3.1677;1.0449,-.7514,-4.072;-1.8193,1.6613,-1.3073;-1.0135,2.0121,-1.7638;-2.2224,1.0471,-1.9292;-1.7462,-1.163,-2.6093;-1.8671,-1.3672,-1.6653;-2.2529,-1.819,-3.0912;2.3513,1.5744,2.7238;1.549,1.2794,3.2095;3.084,1.0818,3.0965; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1089.2337326364 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 1.775e-02 Time for diagonalization 0.016 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 0.031 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 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13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H 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 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;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.9595,-1.0392,.856;-2.0669,-1.4179,.078;-1.2501,-1.1733,2.206;.1429,-1.8136,.5218;-.6754,.4047,.5628;-1.2395,.8863,-.1494;.3355,.7114,.4489;-.5895,1.4302,3.868;1.1155,2.2758,-1.5528;-.0763,-.8083,-2.9934;1.6395,1.1681,.2302;2.135,.4093,-.1702;2.5904,-1.0016,-.9956;2.0857,-.9186,-1.8226;2.0288,1.3712,1.1234;2.1057,-1.6591,-.4874;.5739,2.2604,-2.3525;.7836,1.4105,-2.7689;.0685,.7335,3.9158;-.328,-.0078,3.4383;.8411,-.5063,-3.1677;1.0449,-.7514,-4.072;-1.8193,1.6613,-1.3073;-1.0135,2.0121,-1.7638;-2.2224,1.0471,-1.9292;-1.7462,-1.163,-2.6093;-1.8671,-1.3672,-1.6653;-2.2529,-1.819,-3.0912;2.3513,1.5744,2.7238;1.549,1.2794,3.2095;3.084,1.0818,3.0965; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1089.2337326364 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 1.775e-02 Time for diagonalization 0.016 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 0.035 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 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