Orca 5.0.4 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 O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.9518,-.9354,1.4439;.7256,-.9537,.0455;-.1468,-1.6024,2.0537;2.1168,-1.5996,1.7544;.989,.4722,1.8334;1.1852,.5747,2.7683;-.4228,1.4818,1.3048;-.8364,-1.058,-2.4646;-1.1498,1.971,.8707;-1.0185,1.8694,-.5221;-2.3026,-1.7876,.4475;-1.5076,-1.7815,1.0169;-1.9909,1.5421,1.151;-2.6988,-2.6556,.5483;-1.6602,-.6754,-2.1277;-1.8502,-1.1363,-1.292;2.8567,1.6537,.0964;3.6099,1.0611,.1464;2.2268,1.3177,.7602;-3.4304,.5993,1.3567;-3.1761,-.2976,1.0776;-4.1278,.8738,.759;1.489,1.6706,-2.2301;1.5974,.7726,-2.5755;2.048,1.7157,-1.4178;-.9347,1.7442,-1.5739;.0659,1.78,-1.8549;-1.2803,.8222,-1.8126;1.1999,-1.2097,-2.5838;1.7275,-1.918,-2.9564;1.2528,-1.2967,-1.6192; 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 1104.3898820632 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 1.963e-02 Time for diagonalization 0.020 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.032 sec Total time needed 0.053 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;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.9518,-.9354,1.4439;.7256,-.9537,.0455;-.1468,-1.6024,2.0537;2.1168,-1.5996,1.7544;.989,.4722,1.8334;1.1852,.5747,2.7683;-.4228,1.4818,1.3048;-.8364,-1.058,-2.4646;-1.1498,1.971,.8707;-1.0185,1.8694,-.5221;-2.3026,-1.7876,.4475;-1.5076,-1.7815,1.0169;-1.9909,1.5421,1.151;-2.6988,-2.6556,.5483;-1.6602,-.6754,-2.1277;-1.8502,-1.1363,-1.292;2.8567,1.6537,.0964;3.6099,1.0611,.1464;2.2268,1.3177,.7602;-3.4304,.5993,1.3567;-3.1761,-.2976,1.0776;-4.1278,.8738,.759;1.489,1.6706,-2.2301;1.5974,.7726,-2.5755;2.048,1.7157,-1.4178;-.9347,1.7442,-1.5739;.0659,1.78,-1.8549;-1.2803,.8222,-1.8126;1.1999,-1.2097,-2.5838;1.7275,-1.918,-2.9564;1.2528,-1.2967,-1.6192; -1010.55979182 1104.38988206 -2114.94967389 -3601.63343850 1486.68376462 -2014.98549910 1004.42570727 2.00610706 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-11.8132 -11.3734 -11.0736 -11.0436 -10.9302 -10.5038 -10.4786 -10.3209 -10.1977 -10.1510 -10.0914 2.1719 2.8115 3.2792 3.8392 4.1553 4.7420 5.4789 5.8620 5.9972 6.5240 7.3099 7.3735 7.5824 7.9249 8.0928 8.8310 9.0980 9.2015 9.6505 10.0011 10.4538 10.9386 12.5616 12.9494 13.9973 15.1772 20.5844 21.0474 22.4381 22.7246 22.8761 23.3280 23.4796 23.8569 24.1709 24.3777 24.5915 24.9701 25.2903 25.3920 25.5012 26.1521 26.2697 26.4367 26.6925 26.8962 27.1158 27.5272 27.7113 28.2708 28.5132 28.8470 29.3789 29.4906 29.7013 30.1698 30.7720 30.9746 31.1451 31.3359 31.6072 32.3195 32.4998 32.6328 32.9192 33.0359 33.0708 33.3276 34.1035 34.2398 34.4103 34.9506 35.2344 35.4334 35.6696 35.9961 36.2134 36.3122 36.7001 37.4864 37.7414 37.9536 38.6608 39.4604 40.1034 40.7296 41.3792 42.4074 45.4629 46.2379 46.6560 46.8540 46.9378 47.0267 47.3698 47.6115 47.7483 47.8168 47.9627 48.0155 48.0468 48.1555 48.1821 48.2173 48.2994 48.3641 48.4507 48.5049 48.5408 48.6719 49.0401 49.1690 49.1945 49.3923 49.7098 49.9768 50.2950 51.0089 51.3753 51.9008 52.1735 52.6800 53.2711 53.3781 53.5382 54.0206 54.4275 54.7967 56.3641 56.5202 62.5301 65.7457 66.3085 67.2054 67.4684 67.6999 67.8703 68.8211 69.1732 69.5288 70.5855 71.6612 72.7064 73.0755 73.2650 73.5137 73.6417 74.0517 75.0359 75.1588 75.2511 78.5173 79.9186 84.2009 87.5585 89.0385 89.3786 270.6239 688.4652 689.1152 690.3515 691.1072 693.7051 693.9010 695.0509 696.1215 698.5044 890.2034 891.3982 899.1463 -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 O H O H H H O H O H H O H H O H H O H H O H H 0.715678 -0.422168 -0.411444 -0.363607 -0.752405 0.447125 0.475111 0.446741 -0.911530 0.495348 -0.878196 0.491850 0.464981 0.440032 -0.879026 0.455076 -0.862170 0.427122 0.471099 -0.855489 0.451544 0.425736 -0.890990 0.444686 0.467097 -0.902255 0.493728 0.483175 -0.866970 0.435784 0.464336 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 O H O H H H O H O H H O H H O H H O H H O H H 4.2843 9.4222 9.4114 9.3636 8.7524 0.5529 0.5249 0.5533 8.9115 0.5047 8.8782 0.5082 0.5350 0.5600 8.8790 0.5449 8.8622 0.5729 0.5289 8.8555 0.5485 0.5743 8.8910 0.5553 0.5329 8.9023 0.5063 0.5168 8.8670 0.5642 0.5357 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7157 -0.4222 -0.4114 -0.3636 -0.7524 0.4471 0.4751 0.4467 -0.9115 0.4953 -0.8782 0.4918 0.4650 0.4400 -0.8790 0.4551 -0.8622 0.4271 0.4711 -0.8555 0.4515 0.4257 -0.8910 0.4447 0.4671 -0.9023 0.4937 0.4832 -0.8670 0.4358 0.4643 3.6316 0.9791 1.0025 1.0532 1.8902 0.7784 0.7946 0.8129 1.6621 0.7768 1.6922 0.7752 0.8099 0.7892 1.6832 0.8106 1.6800 0.7986 0.7960 1.6770 0.8129 0.7994 1.6772 0.8141 0.8079 1.6692 0.7830 0.7972 1.6806 0.7933 0.7960 3.6316 0.9791 1.0025 1.0532 1.8902 0.7784 0.7946 0.8129 1.6621 0.7768 1.6922 0.7752 0.8099 0.7892 1.6832 0.8106 1.6800 0.7986 0.7960 1.6770 0.8129 0.7994 1.6772 0.8141 0.8079 1.6692 0.7830 0.7972 1.6806 0.7933 0.7960 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8301 0.8417 1.0214 0.8401 0.1223 0.7700 0.1228 0.1146 0.6652 0.7254 0.2789 0.6524 0.4945 0.6428 0.7877 0.1041 0.1167 0.1556 0.7008 0.2148 0.7982 0.6751 0.1571 0.6944 0.7996 0.7261 0.6483 0.2528 0.5288 0.5787 0.7911 0.6932 0 1 0 2 0 3 0 4 2 11 4 5 4 6 4 18 6 8 7 14 8 9 8 12 9 25 10 11 10 13 10 15 10 20 12 19 14 15 14 27 16 17 16 18 16 24 19 20 19 21 22 23 22 24 22 26 25 26 25 27 28 29 28 30 -0.013505378 -1010.461492544439 -8.67339 8.27629 -0.39710 8.90588 -10.45129 -1.54541 -12.39730 11.93320 -0.46410 1.66173 4.22379 Orca 5.0.4 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 O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.9525,-.9381,1.4443;.7299,-.9577,.0456;-.1465,-1.6049,2.0532;2.1184,-1.6011,1.7555;.9884,.47,1.8322;1.1853,.5738,2.7668;-.4223,1.4794,1.303;-.8357,-1.0597,-2.4651;-1.149,1.97,.87;-1.0206,1.8712,-.523;-2.3038,-1.7872,.4491;-1.507,-1.7824,1.0158;-1.991,1.5431,1.1506;-2.6991,-2.6557,.5492;-1.6565,-.6748,-2.1249;-1.8474,-1.1395,-1.2919;2.8538,1.6537,.0961;3.6076,1.063,.1462;2.2257,1.3171,.7609;-3.4308,.6014,1.357;-3.1784,-.2962,1.078;-4.1275,.8775,.7588;1.4879,1.6711,-2.2306;1.5971,.7738,-2.5776;2.0474,1.7151,-1.4186;-.9357,1.7463,-1.5748;.0651,1.783,-1.8546;-1.28,.824,-1.8142;1.2004,-1.2081,-2.5804;1.7246,-1.9178,-2.9553;1.2558,-1.2957,-1.6167; 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 1104.4333409181 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 1.961e-02 Time for diagonalization 0.020 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.033 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;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.9525,-.9381,1.4443;.7299,-.9577,.0456;-.1465,-1.6049,2.0532;2.1184,-1.6011,1.7555;.9884,.47,1.8322;1.1853,.5738,2.7668;-.4223,1.4794,1.303;-.8357,-1.0597,-2.4651;-1.149,1.97,.87;-1.0206,1.8712,-.523;-2.3038,-1.7872,.4491;-1.507,-1.7824,1.0158;-1.991,1.5431,1.1506;-2.6991,-2.6557,.5492;-1.6565,-.6748,-2.1249;-1.8474,-1.1395,-1.2919;2.8538,1.6537,.0961;3.6076,1.063,.1462;2.2257,1.3171,.7609;-3.4308,.6014,1.357;-3.1784,-.2962,1.078;-4.1275,.8775,.7588;1.4879,1.6711,-2.2306;1.5971,.7738,-2.5776;2.0474,1.7151,-1.4186;-.9357,1.7463,-1.5748;.0651,1.783,-1.8546;-1.28,.824,-1.8142;1.2004,-1.2081,-2.5804;1.7246,-1.9178,-2.9553;1.2558,-1.2957,-1.6167; -1010.55981691 1104.43334092 -2114.99315782 -3601.73130145 1486.73814363 -2014.98979409 1004.42997718 2.00610280 61.000181865772 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18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.9553,-.9438,1.4449;.7388,-.9667,.0457;-.144,-1.611,2.0518;2.1229,-1.6037,1.7593;.987,.465,1.8306;1.1851,.5712,2.7646;-.4209,1.4757,1.3002;-.8295,-1.0575,-2.4612;-1.1472,1.9682,.8687;-1.018,1.8722,-.5243;-2.305,-1.7874,.4507;-1.5089,-1.7834,1.0181;-1.9901,1.5432,1.1491;-2.7011,-2.6553,.5516;-1.651,-.6744,-2.1229;-1.8431,-1.1402,-1.2911;2.848,1.654,.0954;3.6024,1.065,.1453;2.2202,1.3144,.7588;-3.4322,.6062,1.3569;-3.1813,-.2921,1.0786;-4.1272,.8841,.7574;1.4853,1.6736,-2.2322;1.5952,.7758,-2.5782;2.0425,1.7174,-1.4186;-.9384,1.7492,-1.5766;.0611,1.787,-1.8604;-1.281,.8257,-1.8144;1.2027,-1.2066,-2.5771;1.7234,-1.9188,-2.952;1.2584,-1.2928,-1.6137; 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 1104.2958374102 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 1.959e-02 Time for diagonalization 0.020 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.033 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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0.7756 0.8099 0.7894 1.6823 0.8107 1.6798 0.7985 0.7961 1.6776 0.8128 0.7993 1.6766 0.8139 0.8078 1.6698 0.7830 0.7968 1.6803 0.7934 0.7959 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.8305 0.8428 1.0201 0.8398 0.1221 0.7699 0.1230 0.1150 0.6648 0.7246 0.2788 0.6522 0.4946 0.6435 0.7879 0.1038 0.1160 0.1557 0.7012 0.2142 0.7981 0.6750 0.1572 0.6951 0.7995 0.7261 0.6481 0.2524 0.5293 0.5789 0.7913 0.6918 0 1 0 2 0 3 0 4 2 11 4 5 4 6 4 18 6 8 7 14 8 9 8 12 9 25 10 11 10 13 10 15 10 20 12 19 14 15 14 27 16 17 16 18 16 24 19 20 19 21 22 23 22 24 22 26 25 26 25 27 28 29 28 30 -0.013502098 -1010.461521941575 -8.73119 8.31644 -0.41476 8.98214 -10.51665 -1.53451 -12.41591 11.94377 -0.47213 1.65820 4.21482 Orca 5.0.4 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 O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.96,-.9508,1.446;.7489,-.9773,.0462;-.1388,-1.6202,2.0501;2.1298,-1.6053,1.7655;.985,.4588,1.8295;1.1843,.5676,2.763;-.419,1.4689,1.2955;-.8203,-1.0551,-2.455;-1.1444,1.9652,.8667;-1.0249,1.8758,-.5277;-2.3067,-1.7862,.4536;-1.5105,-1.7845,1.0207;-1.9887,1.5439,1.1488;-2.7039,-2.6537,.5537;-1.6452,-.6743,-2.1216;-1.8396,-1.1385,-1.2895;2.8398,1.6541,.0943;3.5966,1.0677,.1433;2.213,1.3103,.7567;-3.4337,.6127,1.3561;-3.185,-.2866,1.0792;-4.1265,.8923,.755;1.4823,1.6763,-2.2352;1.5919,.7782,-2.5805;2.0391,1.7196,-1.4211;-.9416,1.7523,-1.5797;.059,1.7908,-1.859;-1.2804,.8268,-1.8161;1.2057,-1.2047,-2.5741;1.7229,-1.9194,-2.9486;1.2608,-1.2901,-1.6101; 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 1104.0708788584 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 1.953e-02 Time for diagonalization 0.020 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.025 sec Total time needed 0.046 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;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.96,-.9508,1.446;.7489,-.9773,.0462;-.1388,-1.6202,2.0501;2.1298,-1.6053,1.7655;.985,.4588,1.8295;1.1843,.5676,2.763;-.419,1.4689,1.2955;-.8203,-1.0551,-2.455;-1.1444,1.9652,.8667;-1.0249,1.8758,-.5277;-2.3067,-1.7862,.4536;-1.5105,-1.7845,1.0207;-1.9887,1.5439,1.1488;-2.7039,-2.6537,.5537;-1.6452,-.6743,-2.1216;-1.8396,-1.1385,-1.2895;2.8398,1.6541,.0943;3.5966,1.0677,.1433;2.213,1.3103,.7567;-3.4337,.6127,1.3561;-3.185,-.2866,1.0792;-4.1265,.8923,.755;1.4823,1.6763,-2.2352;1.5919,.7782,-2.5805;2.0391,1.7196,-1.4211;-.9416,1.7523,-1.5797;.059,1.7908,-1.859;-1.2804,.8268,-1.8161;1.2057,-1.2047,-2.5741;1.7229,-1.9194,-2.9486;1.2608,-1.2901,-1.6101; -1010.55985896 1104.07087886 -2114.63073782 -3600.97853552 1486.34779770 -2014.99588930 1004.43603034 2.00609678 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-11.8133 -11.3719 -11.0749 -11.0433 -10.9198 -10.5076 -10.4867 -10.3221 -10.2008 -10.1530 -10.0941 2.1759 2.8179 3.2863 3.8288 4.1605 4.7446 5.4946 5.8754 6.0326 6.5295 7.2933 7.3923 7.5972 7.8914 8.0939 8.8331 9.1259 9.2184 9.6403 10.0007 10.4479 10.9684 12.5449 12.9511 13.9856 15.1619 20.5675 21.0286 22.4150 22.7229 22.8817 23.3193 23.4853 23.8498 24.1618 24.3974 24.5773 24.9668 25.2700 25.3647 25.5018 26.1543 26.2623 26.4411 26.6896 26.9060 27.1333 27.5133 27.7254 28.2757 28.5294 28.8344 29.4049 29.5040 29.7146 30.1860 30.7588 30.9542 31.1462 31.3352 31.5960 32.3145 32.4751 32.6357 32.9076 33.0211 33.0761 33.3244 34.0898 34.2307 34.4105 34.9499 35.2622 35.4697 35.6604 35.9986 36.2095 36.3359 36.6964 37.4760 37.7531 37.9599 38.6229 39.4624 40.0695 40.7595 41.4585 42.3982 45.4679 46.2141 46.6799 46.8742 46.9348 47.0190 47.3570 47.6027 47.7531 47.8124 47.9550 48.0058 48.0514 48.1472 48.1829 48.2147 48.3041 48.3525 48.4497 48.5043 48.5522 48.6670 49.0344 49.1463 49.2082 49.3930 49.7201 49.9662 50.2694 51.0108 51.3868 51.8841 52.1646 52.6911 53.2816 53.3921 53.5374 54.0168 54.4158 54.8026 56.3592 56.5601 62.5151 65.7623 66.3612 67.1783 67.4719 67.6633 67.9210 68.8973 69.2048 69.5151 70.5927 71.6431 72.7483 73.0598 73.2068 73.6195 73.6873 74.0951 75.0773 75.2079 75.2402 78.5142 79.9200 84.2111 87.5691 89.0729 89.3144 270.6522 688.5171 689.1037 690.3530 691.1827 693.6726 693.8718 695.0789 696.1299 698.4761 890.2124 891.3899 899.1321 -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 O H O H H H O H O H H O H H O H H O H H O H H 0.716270 -0.420879 -0.410313 -0.364895 -0.752544 0.447386 0.475361 0.447145 -0.912609 0.495274 -0.877938 0.491144 0.465031 0.439856 -0.879847 0.454858 -0.862662 0.427277 0.471115 -0.854777 0.451427 0.425930 -0.891455 0.445013 0.467124 -0.901967 0.493563 0.483321 -0.868024 0.435783 0.465033 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 O H O H H H O H O H H O H H O H H O H H O H H 4.2837 9.4209 9.4103 9.3649 8.7525 0.5526 0.5246 0.5529 8.9126 0.5047 8.8779 0.5089 0.5350 0.5601 8.8798 0.5451 8.8627 0.5727 0.5289 8.8548 0.5486 0.5741 8.8915 0.5550 0.5329 8.9020 0.5064 0.5167 8.8680 0.5642 0.5350 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7163 -0.4209 -0.4103 -0.3649 -0.7525 0.4474 0.4754 0.4471 -0.9126 0.4953 -0.8779 0.4911 0.4650 0.4399 -0.8798 0.4549 -0.8627 0.4273 0.4711 -0.8548 0.4514 0.4259 -0.8915 0.4450 0.4671 -0.9020 0.4936 0.4833 -0.8680 0.4358 0.4650 3.6306 0.9804 1.0041 1.0512 1.8905 0.7782 0.7945 0.8132 1.6605 0.7769 1.6917 0.7759 0.8098 0.7893 1.6821 0.8108 1.6795 0.7985 0.7961 1.6780 0.8129 0.7992 1.6767 0.8138 0.8077 1.6701 0.7832 0.7969 1.6803 0.7933 0.7959 3.6306 0.9804 1.0041 1.0512 1.8905 0.7782 0.7945 0.8132 1.6605 0.7769 1.6917 0.7759 0.8098 0.7893 1.6821 0.8108 1.6795 0.7985 0.7961 1.6780 0.8129 0.7992 1.6767 0.8138 0.8077 1.6701 0.7832 0.7969 1.6803 0.7933 0.7959 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.8303 0.8438 1.0195 0.8394 0.1218 0.7698 0.1233 0.1153 0.6643 0.7236 0.2786 0.6522 0.4950 0.6443 0.7879 0.1036 0.1155 0.1557 0.7016 0.2146 0.7981 0.6746 0.1573 0.6956 0.7994 0.7260 0.6481 0.2526 0.5293 0.5787 0.7911 0.6907 0 1 0 2 0 3 0 4 2 11 4 5 4 6 4 18 6 8 7 14 8 9 8 12 9 25 10 11 10 13 10 15 10 20 12 19 14 15 14 27 16 17 16 18 16 24 19 20 19 21 22 23 22 24 22 26 25 26 25 27 28 29 28 30 -0.013499674 -1010.461528968415 -8.79160 8.36349 -0.42811 9.04984 -10.57241 -1.52256 -12.42568 11.95848 -0.46719 1.64917 4.19185 Orca 5.0.4 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 O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.9623,-.9524,1.4466;.7505,-.979,.0467;-.1351,-1.6249,2.0497;2.1333,-1.6031,1.7677;.9836,.4573,1.8301;1.1835,.5664,2.7634;-.4201,1.4668,1.2974;-.8182,-1.0551,-2.4542;-1.1437,1.9641,.8666;-1.0198,1.8731,-.5271;-2.3073,-1.784,.4554;-1.51,-1.7847,1.021;-1.9891,1.5446,1.1478;-2.7049,-2.6518,.553;-1.6444,-.6744,-2.1213;-1.8395,-1.1378,-1.2887;2.837,1.6529,.0941;3.5951,1.0673,.1423;2.2112,1.3088,.7576;-3.4344,.6148,1.3549;-3.1863,-.2847,1.0792;-4.1271,.8939,.7536;1.4814,1.6772,-2.2361;1.5921,.7795,-2.5818;2.0376,1.7205,-1.4216;-.9424,1.7524,-1.58;.057,1.791,-1.864;-1.2818,.8271,-1.8164;1.2049,-1.204,-2.573;1.7227,-1.9179,-2.9486;1.262,-1.2899,-1.6085; 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 1104.0538796882 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 1.953e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.026 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 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-11.0748 -11.0430 -10.9190 -10.5053 -10.4838 -10.3196 -10.1995 -10.1517 -10.0915 2.1758 2.8174 3.2863 3.8305 4.1591 4.7453 5.4943 5.8753 6.0295 6.5275 7.2966 7.3933 7.5979 7.8918 8.0921 8.8335 9.1233 9.2198 9.6390 10.0031 10.4527 10.9677 12.5405 12.9506 13.9937 15.1637 20.5670 21.0304 22.4118 22.7223 22.8825 23.3223 23.4838 23.8485 24.1572 24.4058 24.5702 24.9649 25.2764 25.3617 25.5006 26.1547 26.2600 26.4346 26.6895 26.9071 27.1322 27.5124 27.7271 28.2814 28.5335 28.8385 29.4078 29.5041 29.7202 30.1864 30.7570 30.9496 31.1451 31.3349 31.5958 32.3113 32.4773 32.6356 32.9071 33.0223 33.0776 33.3243 34.0903 34.2333 34.4091 34.9450 35.2585 35.4701 35.6620 35.9912 36.2085 36.3418 36.6941 37.4761 37.7424 37.9523 38.6233 39.4691 40.0704 40.7607 41.4630 42.3983 45.4726 46.2141 46.6751 46.8695 46.9317 47.0231 47.3556 47.6041 47.7535 47.8138 47.9613 48.0087 48.0526 48.1501 48.1869 48.2174 48.3063 48.3534 48.4517 48.5060 48.5529 48.6731 49.0325 49.1504 49.2045 49.3974 49.7263 49.9693 50.2708 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H H O H H O H H O H H O H H 4.2837 9.4210 9.4102 9.3646 8.7526 0.5526 0.5247 0.5528 8.9126 0.5048 8.8778 0.5089 0.5350 0.5602 8.8800 0.5453 8.8627 0.5728 0.5288 8.8549 0.5485 0.5740 8.8915 0.5551 0.5328 8.9019 0.5064 0.5167 8.8680 0.5643 0.5349 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7163 -0.4210 -0.4102 -0.3646 -0.7526 0.4474 0.4753 0.4472 -0.9126 0.4952 -0.8778 0.4911 0.4650 0.4398 -0.8800 0.4547 -0.8627 0.4272 0.4712 -0.8549 0.4515 0.4260 -0.8915 0.4449 0.4672 -0.9019 0.4936 0.4833 -0.8680 0.4357 0.4651 3.6305 0.9802 1.0041 1.0516 1.8905 0.7782 0.7945 0.8132 1.6605 0.7769 1.6918 0.7760 0.8099 0.7893 1.6820 0.8109 1.6795 0.7985 0.7961 1.6779 0.8127 0.7992 1.6766 0.8138 0.8077 1.6703 0.7832 0.7969 1.6805 0.7933 0.7958 3.6305 0.9802 1.0041 1.0516 1.8905 0.7782 0.7945 0.8132 1.6605 0.7769 1.6918 0.7760 0.8099 0.7893 1.6820 0.8109 1.6795 0.7985 0.7961 1.6779 0.8127 0.7992 1.6766 0.8138 0.8077 1.6703 0.7832 0.7969 1.6805 0.7933 0.7958 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.8299 0.8441 1.0198 0.8391 0.1216 0.7698 0.1234 0.1154 0.6643 0.7231 0.2786 0.6522 0.4949 0.6445 0.7879 0.1036 0.1154 0.1557 0.7017 0.2147 0.7982 0.6744 0.1573 0.6956 0.7994 0.7262 0.6480 0.2523 0.5296 0.5787 0.7911 0.6905 0 1 0 2 0 3 0 4 2 11 4 5 4 6 4 18 6 8 7 14 8 9 8 12 9 25 10 11 10 13 10 15 10 20 12 19 14 15 14 27 16 17 16 18 16 24 19 20 19 21 22 23 22 24 22 26 25 26 25 27 28 29 28 30 -0.013499809 -1010.461532381176 -8.81069 8.38499 -0.42570 9.06094 -10.58449 -1.52354 -12.43565 11.96417 -0.47148 1.65066 4.19566 Orca 5.0.4 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 O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.9623,-.9524,1.4466;.7505,-.979,.0467;-.1351,-1.6249,2.0497;2.1333,-1.6031,1.7677;.9836,.4573,1.8301;1.1835,.5664,2.7634;-.4201,1.4668,1.2974;-.8182,-1.0551,-2.4542;-1.1437,1.9641,.8666;-1.0198,1.8731,-.5271;-2.3073,-1.784,.4554;-1.51,-1.7847,1.021;-1.9891,1.5446,1.1478;-2.7049,-2.6518,.553;-1.6444,-.6744,-2.1213;-1.8395,-1.1378,-1.2887;2.837,1.6529,.0941;3.5951,1.0673,.1423;2.2112,1.3088,.7576;-3.4344,.6148,1.3549;-3.1863,-.2847,1.0792;-4.1271,.8939,.7536;1.4814,1.6772,-2.2361;1.5921,.7795,-2.5818;2.0376,1.7205,-1.4216;-.9424,1.7524,-1.58;.057,1.791,-1.864;-1.2818,.8271,-1.8164;1.2049,-1.204,-2.573;1.7227,-1.9179,-2.9486;1.262,-1.2899,-1.6085; 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 1104.0538796882 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 1.953e-02 Time for diagonalization 0.020 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.068 sec Total time needed 0.089 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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