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 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.2407,.2073,-.0007;-1.2979,-1.1665,.2741;-.8707,.3791,-1.3665;-2.5288,.7734,.153;-.2873,.8331,.8896;-.4936,1.7661,.9944;.9158,-1.0539,2.1676;-.9312,3.068,-1.0157;2.3016,-.2477,-1.0916;1.1003,-2.8922,-.2447;1.4927,-2.2547,-.8757;2.541,.6162,.4808;1.61,.8856,.5487;.1853,-2.5967,-.18;2.5599,-.1291,1.1065;-1.4879,3.4849,-.3537;-2.1596,2.8133,-.1929;1.738,-1.5512,2.1225;1.5987,-2.1439,1.3562;1.9379,-.7643,-1.8412;1.0483,-.4063,-1.9414; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 659.9588925588 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 2.207e-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 0.013 sec Total time needed 0.026 sec -1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.2407,.2073,-.0007;-1.2979,-1.1665,.2741;-.8707,.3791,-1.3665;-2.5288,.7734,.153;-.2873,.8331,.8896;-.4936,1.7661,.9944;.9158,-1.0539,2.1676;-.9312,3.068,-1.0157;2.3016,-.2477,-1.0916;1.1003,-2.8922,-.2447;1.4927,-2.2547,-.8757;2.541,.6162,.4808;1.61,.8856,.5487;.1853,-2.5967,-.18;2.5599,-.1291,1.1065;-1.4879,3.4849,-.3537;-2.1596,2.8133,-.1929;1.738,-1.5512,2.1225;1.5987,-2.1439,1.3562;1.9379,-.7643,-1.8412;1.0483,-.4063,-1.9414; -781.17601037 659.95889256 -1441.13490293 -2412.65342460 971.51852167 -1557.74498082 776.56897045 2.00593256 46.000030473677 46.000030473677 92.000060947354 -49.179007935639 -4.176689997765 -53.355697933404 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 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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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -677.6756 -677.6651 -677.6358 -527.0091 -526.3921 -526.3902 -526.3756 -526.2784 -526.2063 -188.0098 -31.5502 -30.3279 -30.2037 -27.0497 -26.7479 -26.3592 -26.3487 -26.0151 -25.8867 -13.3405 -12.7542 -12.2716 -12.1567 -12.0991 -11.9600 -11.8644 -11.1962 -11.0711 -9.5628 -9.2562 -9.0291 -8.8801 -8.7681 -8.6861 -8.5393 -8.4553 -8.0288 -7.8922 -7.5569 -7.1146 -6.8085 -6.3292 -6.2448 -6.1988 -6.0522 -5.9687 6.2713 7.1455 8.1288 8.7481 8.9830 9.4638 9.9179 10.7955 11.3977 11.8844 12.0684 12.5680 12.6488 13.2627 14.2346 16.6950 17.0539 18.0086 19.0282 25.9121 26.5599 27.0110 27.3711 27.6339 28.3222 28.9669 29.3889 29.6578 29.8252 29.9519 30.4832 30.7867 31.4014 31.6144 31.8264 32.3209 32.5894 32.8845 33.7506 34.1812 34.3180 34.4599 34.7785 34.8836 35.6557 36.2293 36.7281 36.9889 37.0255 37.4239 38.2263 38.4416 38.6146 38.8574 39.7620 40.1135 40.8668 40.9979 41.2826 42.8712 43.2036 43.6538 44.2816 45.4821 46.0916 48.5696 49.6851 50.2705 50.7044 51.2192 51.7178 51.8489 51.9075 52.0438 52.2144 52.3812 52.5051 52.5874 52.6927 52.7794 52.8580 53.0916 53.2036 53.3775 53.7231 53.8049 54.0948 54.5010 55.2498 55.7589 56.5841 57.4792 58.0845 58.2336 59.8687 61.3968 66.7890 69.2789 69.3395 69.9009 71.1785 71.2290 71.6136 72.9037 73.2229 75.3245 76.1610 76.7768 77.1897 77.6722 78.0529 78.1332 88.0107 91.1316 92.5905 92.9411 274.4431 691.4806 692.4236 696.0205 696.6394 698.8270 699.0200 893.9491 895.2997 902.4309 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.687132 -0.403123 -0.429851 -0.422016 -0.749063 0.420535 0.426266 0.422865 0.438109 -0.893515 0.436755 -0.898741 0.435591 0.433150 0.428064 -0.859888 0.439673 -0.885818 0.436351 -0.894118 0.431643 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.3129 9.4031 9.4299 9.4220 8.7491 0.5795 0.5737 0.5771 0.5619 8.8935 0.5632 8.8987 0.5644 0.5669 0.5719 8.8599 0.5603 8.8858 0.5636 8.8941 0.5684 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 0.6871 -0.4031 -0.4299 -0.4220 -0.7491 0.4205 0.4263 0.4229 0.4381 -0.8935 0.4368 -0.8987 0.4356 0.4331 0.4281 -0.8599 0.4397 -0.8858 0.4364 -0.8941 0.4316 3.6860 1.0028 0.9710 0.9813 1.8672 0.8152 0.8120 0.8090 0.8359 1.6416 0.8369 1.6412 0.8285 0.8171 0.8387 1.6343 0.8139 1.6380 0.8372 1.6411 0.8190 3.6860 1.0028 0.9710 0.9813 1.8672 0.8152 0.8120 0.8090 0.8359 1.6416 0.8369 1.6412 0.8285 0.8171 0.8387 1.6343 0.8139 1.6380 0.8372 1.6411 0.8190 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9056 0.8646 0.8820 0.9290 0.7635 0.1070 0.7843 0.7974 0.1541 0.6836 0.6897 0.7580 0.1468 0.1489 0.7181 0.7187 0.1241 0.7515 0.6915 0.7590 0 1 0 2 0 3 0 4 4 5 4 12 6 17 7 15 8 11 8 19 9 10 9 13 9 18 10 19 11 12 11 14 14 17 15 16 17 18 19 20 -0.008184245 -781.109734003574 13.22530 -13.92427 -0.69897 -0.32257 0.88131 0.55874 1.71298 -1.84213 -0.12916 0.90411 2.29808 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 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.2387,.2085,-.0045;-1.2957,-1.1663,.2676;-.8695,.3838,-1.37;-2.5268,.7748,.1516;-.285,.8331,.8862;-.4904,1.7658,.9926;.9166,-1.0558,2.175;-.9342,3.0668,-1.0149;2.3008,-.2469,-1.0888;1.099,-2.8911,-.243;1.4869,-2.2537,-.8768;2.5413,.6185,.481;1.608,.8817,.5474;.1847,-2.5956,-.1739;2.5624,-.1314,1.1013;-1.4919,3.4833,-.354;-2.1578,2.8075,-.1881;1.7395,-1.5523,2.1235;1.5963,-2.1417,1.3557;1.9374,-.7638,-1.8384;1.0488,-.4047,-1.9401; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 660.1110646889 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 2.205e-02 Time for diagonalization 0.005 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 0.017 sec -1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.2387,.2085,-.0045;-1.2957,-1.1663,.2676;-.8695,.3838,-1.37;-2.5268,.7748,.1516;-.285,.8331,.8862;-.4904,1.7658,.9926;.9166,-1.0558,2.175;-.9342,3.0668,-1.0149;2.3008,-.2469,-1.0888;1.099,-2.8911,-.243;1.4869,-2.2537,-.8768;2.5413,.6185,.481;1.608,.8817,.5474;.1847,-2.5956,-.1739;2.5624,-.1314,1.1013;-1.4919,3.4833,-.354;-2.1578,2.8075,-.1881;1.7395,-1.5523,2.1235;1.5963,-2.1417,1.3557;1.9374,-.7638,-1.8384;1.0488,-.4047,-1.9401; -781.17614326 660.11106469 -1441.28720795 -2412.94034050 971.65313255 -1557.74700327 776.57086000 2.00593028 46.000030558057 46.000030558057 92.000061116114 -49.179236696066 -4.176783520897 -53.356020216962 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 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7.1518 8.1248 8.7550 8.9800 9.4793 9.9130 10.8051 11.3947 11.8914 12.0774 12.5711 12.6483 13.2614 14.2303 16.6793 17.0483 17.9908 19.0160 25.9062 26.5621 26.9983 27.3733 27.6322 28.3109 28.9690 29.3795 29.6613 29.8340 29.9481 30.4824 30.7888 31.3972 31.6256 31.8332 32.3185 32.5761 32.8949 33.7517 34.1868 34.3254 34.4730 34.7890 34.8972 35.6534 36.2277 36.7265 36.9927 37.0150 37.4259 38.2227 38.4426 38.6183 38.8567 39.7360 40.1104 40.8683 40.9882 41.2679 42.8683 43.2102 43.6724 44.3003 45.4923 46.1113 48.5678 49.6631 50.2548 50.6994 51.2195 51.7150 51.8419 51.9049 52.0469 52.2121 52.3673 52.5046 52.5878 52.6917 52.7639 52.8609 53.0855 53.2113 53.3676 53.7226 53.7939 54.0975 54.5031 55.2457 55.7564 56.5875 57.4734 58.1018 58.2297 59.8739 61.3942 66.7688 69.2669 69.3670 69.9404 71.2018 71.2416 71.6361 72.9093 73.2065 75.3128 76.1983 76.7855 77.1844 77.6788 78.0788 78.1586 88.0043 91.1293 92.5710 92.9194 274.4273 691.4883 692.4674 696.0233 696.6739 698.8478 699.0342 893.9394 895.2859 902.4272 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.687742 -0.403230 -0.429635 -0.422062 -0.748900 0.420539 0.425802 0.422783 0.437866 -0.893580 0.436752 -0.898763 0.435888 0.433147 0.427952 -0.860407 0.439801 -0.885681 0.436315 -0.894094 0.431763 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.3123 9.4032 9.4296 9.4221 8.7489 0.5795 0.5742 0.5772 0.5621 8.8936 0.5632 8.8988 0.5641 0.5669 0.5720 8.8604 0.5602 8.8857 0.5637 8.8941 0.5682 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 0.6877 -0.4032 -0.4296 -0.4221 -0.7489 0.4205 0.4258 0.4228 0.4379 -0.8936 0.4368 -0.8988 0.4359 0.4331 0.4280 -0.8604 0.4398 -0.8857 0.4363 -0.8941 0.4318 3.6851 1.0028 0.9713 0.9815 1.8675 0.8152 0.8122 0.8092 0.8362 1.6417 0.8369 1.6414 0.8284 0.8172 0.8386 1.6338 0.8141 1.6377 0.8373 1.6412 0.8189 3.6851 1.0028 0.9713 0.9815 1.8675 0.8152 0.8122 0.8092 0.8362 1.6417 0.8369 1.6414 0.8284 0.8172 0.8386 1.6338 0.8141 1.6377 0.8373 1.6412 0.8189 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.9052 0.8647 0.8811 0.9288 0.7635 0.1077 0.7851 0.7974 0.1548 0.6832 0.6896 0.7576 0.1473 0.1492 0.7172 0.7191 0.1236 0.7508 0.6910 0.7589 0 1 0 2 0 3 0 4 4 5 4 12 6 17 7 15 8 11 8 19 9 10 9 13 9 18 10 19 11 12 11 14 14 17 15 16 17 18 19 20 -0.008190393 -781.109747405010 13.20989 -13.91226 -0.70237 -0.34287 0.89093 0.54806 1.74757 -1.86972 -0.12215 0.89923 2.28567 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 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.2326,.2113,-.0153;-1.2897,-1.1654,.2513;-.866,.3937,-1.3801;-2.521,.7773,.1467;-.2776,.8325,.8764;-.4799,1.7651,.9863;.923,-1.0599,2.1895;-.9456,3.0669,-1.0165;2.2986,-.2465,-1.0869;1.0917,-2.8881,-.237;1.4784,-2.2499,-.8709;2.5386,.6164,.476;1.6043,.8773,.551;.1791,-2.5894,-.1654;2.5684,-.1287,1.1015;-1.4968,3.475,-.3457;-2.1586,2.7955,-.181;1.7446,-1.5585,2.1274;1.5939,-2.1399,1.3551;1.9316,-.7655,-1.8336;1.0473,-.3988,-1.9395; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 660.7356761710 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 2.203e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.016 sec -1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.2326,.2113,-.0153;-1.2897,-1.1654,.2513;-.866,.3937,-1.3801;-2.521,.7773,.1467;-.2776,.8325,.8764;-.4799,1.7651,.9863;.923,-1.0599,2.1895;-.9456,3.0669,-1.0165;2.2986,-.2465,-1.0869;1.0917,-2.8881,-.237;1.4784,-2.2499,-.8709;2.5386,.6164,.476;1.6043,.8773,.551;.1791,-2.5894,-.1654;2.5684,-.1287,1.1015;-1.4968,3.475,-.3457;-2.1586,2.7955,-.181;1.7446,-1.5585,2.1274;1.5939,-2.1399,1.3551;1.9316,-.7655,-1.8336;1.0473,-.3988,-1.9395; -781.17655935 660.73567617 -1441.91223552 -2414.19646205 972.28422654 -1557.74983308 776.57327374 2.00592769 46.000027392219 46.000027392219 92.000054784437 -49.179752614078 -4.177133866762 -53.356886480840 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 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7.1755 8.1385 8.7855 8.9835 9.5085 9.9199 10.8421 11.3969 11.9261 12.0993 12.5984 12.6650 13.2692 14.2208 16.6609 17.0426 17.9639 18.9950 25.9084 26.5631 26.9905 27.3862 27.6350 28.3063 28.9672 29.3656 29.6636 29.8441 29.9480 30.4991 30.8078 31.3994 31.6644 31.8617 32.3284 32.5819 32.9375 33.7770 34.2075 34.3486 34.5404 34.8315 34.9402 35.6664 36.2344 36.7405 37.0034 37.0223 37.4497 38.2279 38.4623 38.6437 38.8626 39.7064 40.1100 40.8806 40.9811 41.2636 42.8624 43.1810 43.7016 44.2998 45.5090 46.1683 48.5654 49.6448 50.2342 50.6896 51.2383 51.7226 51.8479 51.9138 52.0530 52.2210 52.3490 52.5188 52.6028 52.6951 52.7423 52.8732 53.0906 53.2205 53.3686 53.7372 53.8153 54.1015 54.5218 55.2485 55.7627 56.6009 57.4823 58.1220 58.2526 59.8848 61.4084 66.7462 69.2388 69.4178 70.0288 71.2308 71.2783 71.7000 72.9342 73.2271 75.2949 76.2548 76.8382 77.2236 77.7458 78.1305 78.2154 88.0126 91.1303 92.5497 92.8892 274.4201 691.5380 692.5246 696.0313 696.7500 698.9038 699.0773 893.9285 895.2673 902.4204 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.689156 -0.403359 -0.429102 -0.422393 -0.749167 0.421070 0.424472 0.422610 0.438384 -0.894303 0.436958 -0.899023 0.436614 0.433474 0.427606 -0.861063 0.440208 -0.885819 0.436451 -0.894827 0.432053 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.3108 9.4034 9.4291 9.4224 8.7492 0.5789 0.5755 0.5774 0.5616 8.8943 0.5630 8.8990 0.5634 0.5665 0.5724 8.8611 0.5598 8.8858 0.5635 8.8948 0.5679 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 0.6892 -0.4034 -0.4291 -0.4224 -0.7492 0.4211 0.4245 0.4226 0.4384 -0.8943 0.4370 -0.8990 0.4366 0.4335 0.4276 -0.8611 0.4402 -0.8858 0.4365 -0.8948 0.4321 3.6830 1.0031 0.9723 0.9814 1.8678 0.8149 0.8129 0.8093 0.8357 1.6418 0.8367 1.6414 0.8281 0.8174 0.8386 1.6338 0.8144 1.6362 0.8376 1.6409 0.8187 3.6830 1.0031 0.9723 0.9814 1.8678 0.8149 0.8129 0.8093 0.8357 1.6418 0.8367 1.6414 0.8281 0.8174 0.8386 1.6338 0.8144 1.6362 0.8376 1.6409 0.8187 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.9040 0.8650 0.8790 0.9283 0.7627 0.1097 0.7868 0.7975 0.1553 0.6822 0.6890 0.7563 0.1488 0.1497 0.7148 0.7206 0.1220 0.7492 0.6897 0.7584 0 1 0 2 0 3 0 4 4 5 4 12 6 17 7 15 8 11 8 19 9 10 9 13 9 18 10 19 11 12 11 14 14 17 15 16 17 18 19 20 -0.008205596 -781.109764114815 13.17020 -13.87633 -0.70613 -0.35900 0.92758 0.56858 1.83787 -1.94965 -0.11178 0.91345 2.32181 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 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.231,.2127,-.0188;-1.2892,-1.164,.2474;-.8657,.3952,-1.3837;-2.5198,.7777,.1439;-.2756,.8329,.8732;-.4766,1.766,.9823;.9268,-1.0613,2.1921;-.9501,3.0691,-1.0172;2.2964,-.2474,-1.0842;1.0896,-2.8851,-.2337;1.4773,-2.2479,-.8683;2.5378,.617,.4773;1.6014,.8718,.5481;.1764,-2.5867,-.165;2.5694,-.1293,1.1009;-1.4992,3.4744,-.3425;-2.1589,2.7928,-.1765;1.7472,-1.5613,2.1305;1.5964,-2.1419,1.3572;1.9319,-.7652,-1.8332;1.0472,-.3992,-1.9406; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 660.8042474384 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 2.201e-02 Time for diagonalization 0.008 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.018 sec -1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.231,.2127,-.0188;-1.2892,-1.164,.2474;-.8657,.3952,-1.3837;-2.5198,.7777,.1439;-.2756,.8329,.8732;-.4766,1.766,.9823;.9268,-1.0613,2.1921;-.9501,3.0691,-1.0172;2.2964,-.2474,-1.0842;1.0896,-2.8851,-.2337;1.4773,-2.2479,-.8683;2.5378,.617,.4773;1.6014,.8718,.5481;.1764,-2.5867,-.165;2.5694,-.1293,1.1009;-1.4992,3.4744,-.3425;-2.1589,2.7928,-.1765;1.7472,-1.5613,2.1305;1.5964,-2.1419,1.3572;1.9319,-.7652,-1.8332;1.0472,-.3992,-1.9406; -781.17665368 660.80424744 -1441.98090112 -2414.32600978 972.34510866 -1557.74943631 776.57278263 2.00592845 46.000031943834 46.000031943834 92.000063887667 -49.179595681688 -4.177188523166 -53.356784204854 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 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902.4172 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.688990 -0.403171 -0.428885 -0.422378 -0.749158 0.421273 0.424219 0.422544 0.438146 -0.894449 0.436799 -0.899090 0.436941 0.433701 0.427311 -0.861147 0.440340 -0.885873 0.436560 -0.894743 0.432068 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.3110 9.4032 9.4289 9.4224 8.7492 0.5787 0.5758 0.5775 0.5619 8.8944 0.5632 8.8991 0.5631 0.5663 0.5727 8.8611 0.5597 8.8859 0.5634 8.8947 0.5679 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 0.6890 -0.4032 -0.4289 -0.4224 -0.7492 0.4213 0.4242 0.4225 0.4381 -0.8944 0.4368 -0.8991 0.4369 0.4337 0.4273 -0.8611 0.4403 -0.8859 0.4366 -0.8947 0.4321 3.6832 1.0034 0.9726 0.9815 1.8681 0.8148 0.8130 0.8093 0.8360 1.6418 0.8369 1.6414 0.8280 0.8173 0.8388 1.6338 0.8144 1.6359 0.8374 1.6409 0.8187 3.6832 1.0034 0.9726 0.9815 1.8681 0.8148 0.8130 0.8093 0.8360 1.6418 0.8369 1.6414 0.8280 0.8173 0.8388 1.6338 0.8144 1.6359 0.8374 1.6409 0.8187 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.9040 0.8653 0.8786 0.9281 0.7624 0.1106 0.7871 0.7976 0.1559 0.6819 0.6890 0.7559 0.1489 0.1498 0.7137 0.7211 0.1217 0.7486 0.6895 0.7584 0 1 0 2 0 3 0 4 4 5 4 12 6 17 7 15 8 11 8 19 9 10 9 13 9 18 10 19 11 12 11 14 14 17 15 16 17 18 19 20 -0.008208824 -781.109776352905 13.16262 -13.87189 -0.70927 -0.37184 0.93630 0.56446 1.85942 -1.97764 -0.11822 0.91414 2.32357 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 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.231,.2144,-.0243;-1.2923,-1.1611,.2436;-.8671,.3947,-1.3894;-2.5198,.7794,.138;-.2741,.8334,.8669;-.4716,1.7684,.9712;.9346,-1.0655,2.1981;-.9577,3.0768,-1.0172;2.2952,-.2468,-1.0841;1.089,-2.8804,-.2289;1.4772,-2.2462,-.8666;2.5341,.615,.4784;1.5961,.8644,.5489;.1752,-2.5815,-.1615;2.5714,-.1303,1.102;-1.5042,3.4777,-.337;-2.1597,2.7917,-.1673;1.7541,-1.5648,2.1343;1.5986,-2.1498,1.3643;1.9348,-.7661,-1.8344;1.0489,-.4028,-1.9456; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 660.6988320967 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 2.199e-02 Time for diagonalization 0.008 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 0.023 sec -1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 163.80260959999998 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7.1632 8.1292 8.7967 8.9765 9.5136 9.9163 10.8640 11.4020 11.9416 12.1047 12.5988 12.6602 13.2653 14.2070 16.6716 17.0556 17.9545 18.9964 25.9070 26.5580 26.9766 27.3911 27.6310 28.3114 28.9679 29.3559 29.6530 29.8308 29.9460 30.4910 30.8025 31.3922 31.6607 31.8714 32.3331 32.5748 32.9427 33.7816 34.2088 34.3596 34.5446 34.8257 34.9685 35.6752 36.2361 36.7373 36.9736 37.0189 37.4411 38.2477 38.4564 38.6488 38.8607 39.6674 40.1072 40.8894 40.9808 41.2692 42.8859 43.1833 43.7211 44.2902 45.5168 46.1717 48.5312 49.7060 50.2637 50.7001 51.2266 51.7246 51.8500 51.9223 52.0564 52.2246 52.3403 52.5242 52.6042 52.6978 52.7820 52.8830 53.0960 53.2217 53.3617 53.7430 53.8123 54.0913 54.5439 55.2432 55.7680 56.6070 57.4829 58.1427 58.2341 59.8839 61.3818 66.7683 69.2325 69.4018 70.0769 71.2007 71.3314 71.7107 72.9395 73.2280 75.2975 76.2362 76.8324 77.1870 77.7678 78.1517 78.2335 88.0205 91.1069 92.6098 92.8925 274.4403 691.5518 692.5358 696.0196 696.7475 698.9557 699.0727 893.9390 895.2730 902.4156 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.688185 -0.402620 -0.428565 -0.422300 -0.748965 0.421156 0.423718 0.422379 0.438295 -0.894768 0.436837 -0.899701 0.437353 0.433837 0.427330 -0.861128 0.440556 -0.885820 0.436941 -0.894565 0.431843 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.3118 9.4026 9.4286 9.4223 8.7490 0.5788 0.5763 0.5776 0.5617 8.8948 0.5632 8.8997 0.5626 0.5662 0.5727 8.8611 0.5594 8.8858 0.5631 8.8946 0.5682 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 0.6882 -0.4026 -0.4286 -0.4223 -0.7490 0.4212 0.4237 0.4224 0.4383 -0.8948 0.4368 -0.8997 0.4374 0.4338 0.4273 -0.8611 0.4406 -0.8858 0.4369 -0.8946 0.4318 3.6842 1.0040 0.9729 0.9815 1.8685 0.8151 0.8131 0.8093 0.8359 1.6414 0.8369 1.6408 0.8279 0.8173 0.8387 1.6340 0.8145 1.6357 0.8369 1.6410 0.8187 3.6842 1.0040 0.9729 0.9815 1.8685 0.8151 0.8131 0.8093 0.8359 1.6414 0.8369 1.6408 0.8279 0.8173 0.8387 1.6340 0.8145 1.6357 0.8369 1.6410 0.8187 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9047 0.8665 0.8780 0.9281 0.7620 0.1118 0.7879 0.7979 0.1561 0.6815 0.6888 0.7555 0.1488 0.1499 0.7123 0.7216 0.1211 0.7478 0.6893 0.7588 0 1 0 2 0 3 0 4 4 5 4 12 6 17 7 15 8 11 8 19 9 10 9 13 9 18 10 19 11 12 11 14 14 17 15 16 17 18 19 20 -0.008204614 -781.109780828278 13.17072 -13.87970 -0.70898 -0.38887 0.94446 0.55559 1.89896 -2.01769 -0.11873 0.90854 2.30932 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 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.2324,.2156,-.0301;-1.2959,-1.1588,.2401;-.8692,.3941,-1.3953;-2.5204,.7827,.1325;-.2741,.8346,.8596;-.4675,1.7715,.9576;.9424,-1.0711,2.2051;-.968,3.0878,-1.0186;2.2957,-.2486,-1.0847;1.0867,-2.878,-.2249;1.4798,-2.2448,-.8605;2.5295,.6118,.4796;1.59,.8563,.5506;.1746,-2.5731,-.1563;2.572,-.1345,1.1015;-1.5069,3.4795,-.3265;-2.1624,2.7924,-.1604;1.7604,-1.5722,2.1414;1.6072,-2.1505,1.3654;1.9381,-.7685,-1.8361;1.0522,-.4058,-1.9507; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 660.4888786906 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 2.198e-02 Time for diagonalization 0.006 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 0.021 sec -1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 163.80260959999998 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902.4173 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.687767 -0.402150 -0.428404 -0.422383 -0.749251 0.421468 0.423217 0.422147 0.438238 -0.894889 0.436573 -0.900060 0.437896 0.434252 0.426677 -0.860744 0.440857 -0.885487 0.436787 -0.894274 0.431763 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.3122 9.4021 9.4284 9.4224 8.7493 0.5785 0.5768 0.5779 0.5618 8.8949 0.5634 8.9001 0.5621 0.5657 0.5733 8.8607 0.5591 8.8855 0.5632 8.8943 0.5682 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 0.6878 -0.4021 -0.4284 -0.4224 -0.7493 0.4215 0.4232 0.4221 0.4382 -0.8949 0.4366 -0.9001 0.4379 0.4343 0.4267 -0.8607 0.4409 -0.8855 0.4368 -0.8943 0.4318 3.6847 1.0047 0.9729 0.9814 1.8686 0.8151 0.8132 0.8092 0.8360 1.6415 0.8371 1.6403 0.8278 0.8172 0.8392 1.6349 0.8144 1.6356 0.8371 1.6412 0.8186 3.6847 1.0047 0.9729 0.9814 1.8686 0.8151 0.8132 0.8092 0.8360 1.6415 0.8371 1.6403 0.8278 0.8172 0.8392 1.6349 0.8144 1.6356 0.8371 1.6412 0.8186 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9049 0.8676 0.8773 0.9283 0.7610 0.1133 0.7887 0.7984 0.1562 0.6814 0.6890 0.7547 0.1492 0.1499 0.7106 0.7224 0.1207 0.7471 0.6890 0.7593 0 1 0 2 0 3 0 4 4 5 4 12 6 17 7 15 8 11 8 19 9 10 9 13 9 18 10 19 11 12 11 14 14 17 15 16 17 18 19 20 -0.008199737 -781.109784350920 13.19016 -13.89723 -0.70707 -0.39276 0.96109 0.56833 1.92823 -2.06236 -0.13413 0.91702 2.33089 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 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.2331,.216,-.0333;-1.2964,-1.1583,.2377;-.8705,.3942,-1.3987;-2.5206,.7844,.1302;-.2744,.8358,.8557;-.4661,1.7732,.9504;.946,-1.075,2.212;-.9735,3.0935,-1.0185;2.2968,-.2501,-1.0853;1.0862,-2.8759,-.2219;1.4792,-2.2456,-.8603;2.5272,.6099,.479;1.587,.8523,.55;.1748,-2.5698,-.1537;2.5727,-.1346,1.1028;-1.5083,3.4806,-.321;-2.1636,2.7933,-.157;1.7648,-1.5752,2.1437;1.609,-2.1515,1.3671;1.9399,-.77,-1.8369;1.0548,-.4067,-1.9528; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 660.3904679174 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 2.200e-02 Time for diagonalization 0.006 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 0.019 sec -1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 163.80260959999998 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8.1191 8.8139 8.9809 9.5193 9.9020 10.8870 11.4015 11.9533 12.1089 12.5970 12.6546 13.2804 14.2007 16.6729 17.0565 17.9529 18.9928 25.9169 26.5500 26.9539 27.4048 27.6220 28.3317 28.9759 29.3490 29.6401 29.8284 29.9493 30.4926 30.8113 31.3764 31.6607 31.8863 32.3270 32.5668 32.9380 33.7960 34.2121 34.3749 34.5725 34.8184 34.9926 35.6979 36.2372 36.7359 36.9496 37.0297 37.4425 38.2612 38.4424 38.6527 38.8643 39.6219 40.1055 40.8762 40.9806 41.2611 42.8972 43.1899 43.7469 44.2761 45.5374 46.2036 48.5524 49.7152 50.2642 50.7047 51.2248 51.7275 51.8498 51.9260 52.0523 52.2295 52.3202 52.5217 52.5994 52.6940 52.7779 52.8813 53.1036 53.2116 53.3512 53.7484 53.8113 54.0798 54.5587 55.2593 55.7563 56.6214 57.4778 58.1748 58.2183 59.8652 61.3800 66.7589 69.2487 69.4074 70.1332 71.1875 71.3833 71.7091 72.9456 73.2232 75.2901 76.2357 76.8788 77.1977 77.7961 78.1215 78.2661 88.0216 91.1124 92.6233 92.8976 274.4574 691.5607 692.5316 696.0053 696.7590 699.0084 699.0750 893.9500 895.2593 902.4157 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.688023 -0.402213 -0.428427 -0.422552 -0.749438 0.421571 0.422772 0.422075 0.438366 -0.895036 0.436589 -0.900433 0.438135 0.434418 0.426636 -0.860550 0.440963 -0.885331 0.437037 -0.894252 0.431647 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.3120 9.4022 9.4284 9.4226 8.7494 0.5784 0.5772 0.5779 0.5616 8.8950 0.5634 8.9004 0.5619 0.5656 0.5734 8.8605 0.5590 8.8853 0.5630 8.8943 0.5684 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 0.6880 -0.4022 -0.4284 -0.4226 -0.7494 0.4216 0.4228 0.4221 0.4384 -0.8950 0.4366 -0.9004 0.4381 0.4344 0.4266 -0.8605 0.4410 -0.8853 0.4370 -0.8943 0.4316 3.6843 1.0047 0.9728 0.9812 1.8685 0.8152 0.8134 0.8091 0.8359 1.6415 0.8371 1.6399 0.8277 0.8171 0.8392 1.6355 0.8143 1.6354 0.8369 1.6412 0.8186 3.6843 1.0047 0.9728 0.9812 1.8685 0.8152 0.8134 0.8091 0.8359 1.6415 0.8371 1.6399 0.8277 0.8171 0.8392 1.6355 0.8143 1.6354 0.8369 1.6412 0.8186 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.9047 0.8681 0.8769 0.9284 0.7605 0.1139 0.7894 0.7986 0.1562 0.6813 0.6891 0.7544 0.1493 0.1498 0.7098 0.7227 0.1204 0.7468 0.6887 0.7597 0 1 0 2 0 3 0 4 4 5 4 12 6 17 7 15 8 11 8 19 9 10 9 13 9 18 10 19 11 12 11 14 14 17 15 16 17 18 19 20 -0.008195805 -781.109788312810 13.19438 -13.90389 -0.70951 -0.39645 0.96646 0.57002 1.94746 -2.08523 -0.13777 0.92049 2.33970 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 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.2345,.2166,-.0388;-1.2963,-1.1581,.2335;-.8729,.3936,-1.4048;-2.5219,.7857,.1256;-.2756,.8379,.8492;-.4646,1.776,.9386;.9518,-1.0825,2.2243;-.98,3.1023,-1.014;2.2994,-.2535,-1.0876;1.0855,-2.874,-.2181;1.4799,-2.2464,-.8577;2.523,.6057,.4764;1.5826,.8482,.5493;.1761,-2.5639,-.1486;2.5716,-.1351,1.1046;-1.5144,3.4869,-.317;-2.1637,2.7954,-.1475;1.7722,-1.5801,2.1476;1.6117,-2.1533,1.3702;1.9427,-.773,-1.8394;1.0591,-.4079,-1.9566; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 660.0689529673 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 2.204e-02 Time for diagonalization 0.006 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 0.017 sec -1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.2345,.2166,-.0388;-1.2963,-1.1581,.2335;-.8729,.3936,-1.4048;-2.5219,.7857,.1256;-.2756,.8379,.8492;-.4646,1.776,.9386;.9518,-1.0825,2.2243;-.98,3.1023,-1.014;2.2994,-.2535,-1.0876;1.0855,-2.874,-.2181;1.4799,-2.2464,-.8577;2.523,.6057,.4764;1.5826,.8482,.5493;.1761,-2.5639,-.1486;2.5716,-.1351,1.1046;-1.5144,3.4869,-.317;-2.1637,2.7954,-.1475;1.7722,-1.5801,2.1476;1.6117,-2.1533,1.3702;1.9427,-.773,-1.8394;1.0591,-.4079,-1.9566; -781.17660601 660.06895297 -1441.24555898 -2412.85178563 971.60622665 -1557.75082986 776.57422385 2.00592652 46.000066352745 46.000066352745 92.000132705490 -49.179964974561 -4.177277154986 -53.357242129547 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 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7.1359 8.1092 8.8243 8.9800 9.5243 9.8943 10.8940 11.4036 11.9576 12.1102 12.6044 12.6520 13.2864 14.1877 16.6627 17.0440 17.9394 18.9788 25.9154 26.5540 26.9369 27.4143 27.6179 28.3317 28.9729 29.3429 29.6480 29.8326 29.9408 30.4818 30.8059 31.3723 31.6575 31.8992 32.3246 32.5727 32.9388 33.8047 34.2134 34.3825 34.5859 34.8134 35.0028 35.7042 36.2366 36.7292 36.9412 37.0274 37.4371 38.2573 38.4308 38.6534 38.8650 39.5829 40.0981 40.8705 40.9756 41.2370 42.8813 43.1871 43.7601 44.2625 45.5364 46.2317 48.5526 49.6987 50.2562 50.7015 51.2299 51.7255 51.8486 51.9279 52.0450 52.2222 52.2925 52.5188 52.5925 52.6972 52.7605 52.8787 53.1054 53.2176 53.3335 53.7439 53.8198 54.0633 54.5608 55.2640 55.7549 56.6289 57.4763 58.1745 58.2166 59.8460 61.3515 66.7356 69.2495 69.4221 70.1566 71.1736 71.4091 71.7120 72.9466 73.2293 75.2795 76.2725 76.8905 77.2010 77.8186 78.1362 78.2825 87.9987 91.0999 92.5953 92.8924 274.4395 691.5690 692.5557 695.9967 696.7619 699.0212 699.0782 893.9460 895.2287 902.3939 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.688788 -0.402536 -0.428378 -0.422724 -0.749344 0.421137 0.422080 0.422141 0.438633 -0.895263 0.436550 -0.900881 0.438363 0.434692 0.426606 -0.860658 0.441067 -0.884839 0.437288 -0.894214 0.431491 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.3112 9.4025 9.4284 9.4227 8.7493 0.5789 0.5779 0.5779 0.5614 8.8953 0.5634 8.9009 0.5616 0.5653 0.5734 8.8607 0.5589 8.8848 0.5627 8.8942 0.5685 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 0.6888 -0.4025 -0.4284 -0.4227 -0.7493 0.4211 0.4221 0.4221 0.4386 -0.8953 0.4366 -0.9009 0.4384 0.4347 0.4266 -0.8607 0.4411 -0.8848 0.4373 -0.8942 0.4315 3.6832 1.0045 0.9728 0.9810 1.8684 0.8157 0.8135 0.8089 0.8356 1.6414 0.8372 1.6394 0.8277 0.8171 0.8391 1.6354 0.8144 1.6355 0.8368 1.6412 0.8186 3.6832 1.0045 0.9728 0.9810 1.8684 0.8157 0.8135 0.8089 0.8356 1.6414 0.8372 1.6394 0.8277 0.8171 0.8391 1.6354 0.8144 1.6355 0.8368 1.6412 0.8186 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9038 0.8690 0.8763 0.9285 0.7604 0.1146 0.7906 0.7986 0.1561 0.6812 0.6895 0.7537 0.1497 0.1495 0.7090 0.7229 0.1201 0.7465 0.6882 0.7602 0 1 0 2 0 3 0 4 4 5 4 12 6 17 7 15 8 11 8 19 9 10 9 13 9 18 10 19 11 12 11 14 14 17 15 16 17 18 19 20 -0.008187296 -781.109782728398 13.20927 -13.91146 -0.70219 -0.39727 0.96839 0.57113 1.99717 -2.12148 -0.12431 0.91363 2.32225 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 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.2344,.2171,-.0395;-1.2961,-1.1577,.2329;-.8731,.394,-1.4054;-2.522,.7857,.125;-.2755,.8382,.8486;-.4644,1.7764,.938;.9523,-1.0833,2.2254;-.9821,3.1046,-1.0157;2.2993,-.2529,-1.0877;1.0858,-2.8734,-.217;1.4794,-2.2468,-.8581;2.5229,.6056,.4767;1.5822,.8474,.5487;.176,-2.5638,-.1479;2.5712,-.136,1.1037;-1.5128,3.4857,-.3129;-2.1654,2.7962,-.1484;1.7729,-1.58,2.1484;1.6122,-2.154,1.3715;1.9435,-.7733,-1.8393;1.0597,-.4089,-1.9577; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 660.0739215467 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 2.205e-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 0.014 sec Total time needed 0.032 sec -1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.2344,.2171,-.0395;-1.2961,-1.1577,.2329;-.8731,.394,-1.4054;-2.522,.7857,.125;-.2755,.8382,.8486;-.4644,1.7764,.938;.9523,-1.0833,2.2254;-.9821,3.1046,-1.0157;2.2993,-.2529,-1.0877;1.0858,-2.8734,-.217;1.4794,-2.2468,-.8581;2.5229,.6056,.4767;1.5822,.8474,.5487;.176,-2.5638,-.1479;2.5712,-.136,1.1037;-1.5128,3.4857,-.3129;-2.1654,2.7962,-.1484;1.7729,-1.58,2.1484;1.6122,-2.154,1.3715;1.9435,-.7733,-1.8393;1.0597,-.4089,-1.9577; -781.17661345 660.07392155 -1441.25053500 -2412.87363058 971.62309558 -1557.74994826 776.57333481 2.00592768 46.000067492266 46.000067492266 92.000134984532 -49.179853435766 -4.177281277628 -53.357134713394 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 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7.1330 8.1112 8.8260 8.9825 9.5236 9.8964 10.8996 11.4082 11.9595 12.1119 12.6062 12.6525 13.2860 14.1906 16.6690 17.0483 17.9424 18.9822 25.9167 26.5500 26.9392 27.4171 27.6219 28.3405 28.9744 29.3460 29.6417 29.8314 29.9451 30.4870 30.8113 31.3747 31.6608 31.9024 32.3299 32.5748 32.9446 33.8085 34.2154 34.3813 34.5853 34.8137 35.0091 35.7079 36.2398 36.7314 36.9422 37.0325 37.4425 38.2604 38.4329 38.6577 38.8682 39.5846 40.1015 40.8705 40.9802 41.2434 42.8885 43.1935 43.7567 44.2572 45.5373 46.2248 48.5550 49.7071 50.2615 50.7032 51.2272 51.7277 51.8496 51.9300 52.0464 52.2257 52.2955 52.5218 52.5944 52.6975 52.7662 52.8827 53.1094 53.2108 53.3348 53.7478 53.8217 54.0642 54.5607 55.2694 55.7532 56.6318 57.4801 58.1777 58.2161 59.8519 61.3619 66.7451 69.2538 69.4104 70.1588 71.1743 71.4178 71.7135 72.9494 73.2321 75.2844 76.2520 76.8889 77.2003 77.8190 78.1442 78.2881 88.0046 91.1012 92.6026 92.8973 274.4473 691.5689 692.5348 696.0000 696.7607 699.0314 699.0795 893.9528 895.2321 902.3976 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.688576 -0.402632 -0.428383 -0.422802 -0.749509 0.421444 0.422047 0.422098 0.438633 -0.895382 0.436594 -0.900997 0.438440 0.434719 0.426613 -0.860386 0.441125 -0.884769 0.437346 -0.894201 0.431425 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.3114 9.4026 9.4284 9.4228 8.7495 0.5786 0.5780 0.5779 0.5614 8.8954 0.5634 8.9010 0.5616 0.5653 0.5734 8.8604 0.5589 8.8848 0.5627 8.8942 0.5686 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 0.6886 -0.4026 -0.4284 -0.4228 -0.7495 0.4214 0.4220 0.4221 0.4386 -0.8954 0.4366 -0.9010 0.4384 0.4347 0.4266 -0.8604 0.4411 -0.8848 0.4373 -0.8942 0.4314 3.6835 1.0043 0.9728 0.9809 1.8684 0.8155 0.8135 0.8089 0.8356 1.6413 0.8371 1.6393 0.8276 0.8171 0.8391 1.6360 0.8143 1.6356 0.8367 1.6411 0.8186 3.6835 1.0043 0.9728 0.9809 1.8684 0.8155 0.8135 0.8089 0.8356 1.6413 0.8371 1.6393 0.8276 0.8171 0.8391 1.6360 0.8143 1.6356 0.8367 1.6411 0.8186 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.9036 0.8692 0.8763 0.9288 0.7600 0.1147 0.7907 0.7987 0.1562 0.6811 0.6895 0.7536 0.1496 0.1495 0.7088 0.7229 0.1201 0.7465 0.6882 0.7604 0 1 0 2 0 3 0 4 4 5 4 12 6 17 7 15 8 11 8 19 9 10 9 13 9 18 10 19 11 12 11 14 14 17 15 16 17 18 19 20 -0.008186138 -781.109785668132 13.20403 -13.91340 -0.70937 -0.39902 0.97332 0.57430 1.99472 -2.12826 -0.13354 0.92242 2.34460 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 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.2344,.2171,-.0395;-1.2961,-1.1577,.2329;-.8731,.394,-1.4054;-2.522,.7857,.125;-.2755,.8382,.8486;-.4644,1.7764,.938;.9523,-1.0833,2.2254;-.9821,3.1046,-1.0157;2.2993,-.2529,-1.0877;1.0858,-2.8734,-.217;1.4794,-2.2468,-.8581;2.5229,.6056,.4767;1.5822,.8474,.5487;.176,-2.5638,-.1479;2.5712,-.136,1.1037;-1.5128,3.4857,-.3129;-2.1654,2.7962,-.1484;1.7729,-1.58,2.1484;1.6122,-2.154,1.3715;1.9435,-.7733,-1.8393;1.0597,-.4089,-1.9577; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 660.0739215467 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 2.205e-02 Time for diagonalization 0.005 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 0.021 sec -1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 163.80260959999998 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