Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.5071,-1.7243,.0158;-.4166,-.9508,-.7136;.0223,-2.9792,.2313;1.7323,-1.7284,-.6689;.7715,-1.0666,1.3489;1.0694,-.0783,1.2806;.0136,-1.1578,2.034;-1.1606,3.321,1.2632;-.7687,2.3728,-2.2538;-1.2041,-1.1849,2.9167;-1.5608,-2.0757,2.9725;1.4163,1.3431,1.0458;.5759,1.8338,.9256;-1.8571,-.646,2.4022;1.8927,1.3808,.2008;-1.0504,2.519,.7474;-1.1784,2.7767,-.2092;-1.2603,3.0875,-1.7763;-2.1261,3.1373,-2.1845;.0376,1.0497,-2.883;.9738,1.0879,-2.636;-.2825,.2585,-2.4374;2.5353,.7237,-1.5179;3.4568,.7818,-1.7785;2.3691,-.2122,-1.3052;-2.6493,.2706,1.2297;-2.1656,1.1125,1.1362;-2.4562,-.2056,.417; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 946.9783147433 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 1.988e-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 0.025 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.5071,-1.7243,.0158;-.4166,-.9508,-.7136;.0223,-2.9792,.2313;1.7323,-1.7284,-.6689;.7715,-1.0666,1.3489;1.0694,-.0783,1.2806;.0136,-1.1578,2.034;-1.1606,3.321,1.2632;-.7687,2.3728,-2.2538;-1.2041,-1.1849,2.9167;-1.5608,-2.0757,2.9725;1.4163,1.3431,1.0458;.5759,1.8338,.9256;-1.8571,-.646,2.4022;1.8927,1.3808,.2008;-1.0504,2.519,.7474;-1.1784,2.7767,-.2092;-1.2603,3.0875,-1.7763;-2.1261,3.1373,-2.1845;.0376,1.0497,-2.883;.9738,1.0879,-2.636;-.2825,.2585,-2.4374;2.5353,.7237,-1.5179;3.4568,.7818,-1.7785;2.3691,-.2122,-1.3052;-2.6493,.2706,1.2297;-2.1656,1.1125,1.1362;-2.4562,-.2056,.417; -934.27107613 946.97831474 -1881.24939088 -3181.90391520 1300.65452432 -1862.89862234 928.62754620 2.00607728 56.000129785730 56.000129785730 112.000259571460 -59.252894806268 -5.083110553280 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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 -681.8450 -681.8255 -681.3521 -531.2282 -531.2045 -531.0480 -530.7717 -530.6325 -530.5896 -530.5270 -530.5000 -192.2988 -35.7172 -34.4902 -34.3155 -31.6200 -31.2117 -31.1237 -30.8426 -30.7033 -30.3893 -30.2909 -30.2119 -17.7852 -17.5545 -17.2052 -17.0608 -16.7134 -16.6119 -16.5506 -16.3781 -16.3235 -15.9296 -15.3798 -14.9871 -13.9227 -13.6386 -13.4973 -13.0660 -12.9879 -12.7069 -12.5978 -12.5220 -12.3175 -12.0610 -11.9493 -11.6696 -11.5177 -11.3833 -10.9619 -10.8511 -10.5999 -10.5194 -10.4112 -10.2614 -10.2529 2.2119 2.9708 3.3992 3.8682 4.3015 4.9437 5.2664 6.2034 6.8132 7.0372 7.2562 7.6507 8.0527 8.4917 8.6711 8.9435 9.0560 9.6114 10.0365 10.5644 11.3441 12.8336 14.2437 15.0359 21.3079 22.1065 22.3064 22.6202 23.0263 23.4081 23.6137 24.0786 24.2829 24.5316 24.7143 24.8633 25.3850 25.6618 25.9897 26.5614 26.9352 27.1415 27.3307 27.6510 27.8999 28.7324 28.8724 29.4145 29.6558 29.9423 30.3408 30.6769 30.9780 31.2861 31.4422 31.6971 31.9536 32.1314 32.5626 32.7146 32.9869 33.2677 33.4548 33.7589 33.9806 34.1157 34.9352 35.2358 35.4720 35.6727 36.1094 36.5305 36.7272 37.1731 37.6465 38.6030 39.1407 40.5876 40.9893 41.6278 42.0462 45.1367 45.8641 46.0447 47.1031 47.2381 47.4278 47.5372 47.5622 47.5992 47.7981 47.8656 47.9265 47.9955 48.0856 48.1829 48.2727 48.3463 48.3814 48.4919 48.6621 48.7777 48.8693 49.0011 49.1651 49.4057 49.8545 50.5636 51.6851 51.8658 52.4289 52.7018 53.1933 53.3551 53.6008 53.9093 54.2233 55.0641 56.6274 60.0738 66.1875 66.5146 66.8445 67.7227 68.2242 68.5804 68.7240 69.1152 69.2659 69.6526 69.9437 73.2101 73.5525 73.9456 74.2295 74.3516 74.8140 76.2526 76.8213 79.8687 82.5992 88.1850 89.1058 89.6709 270.2908 687.4827 689.1476 689.6352 692.6486 694.0391 694.9663 695.4584 698.3459 890.2649 891.7299 899.6663 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.735592 -0.410929 -0.346656 -0.394737 -0.803536 0.513444 0.514222 0.436847 0.467283 -0.864683 0.439295 -0.893165 0.461438 0.467253 0.451579 -0.885457 0.474407 -0.879733 0.426891 -0.873023 0.451670 0.446027 -0.871560 0.439702 0.474179 -0.867923 0.455910 0.435664 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2644 9.4109 9.3467 9.3947 8.8035 0.4866 0.4858 0.5632 0.5327 8.8647 0.5607 8.8932 0.5386 0.5327 0.5484 8.8855 0.5256 8.8797 0.5731 8.8730 0.5483 0.5540 8.8716 0.5603 0.5258 8.8679 0.5441 0.5643 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7356 -0.4109 -0.3467 -0.3947 -0.8035 0.5134 0.5142 0.4368 0.4673 -0.8647 0.4393 -0.8932 0.4614 0.4673 0.4516 -0.8855 0.4744 -0.8797 0.4269 -0.8730 0.4517 0.4460 -0.8716 0.4397 0.4742 -0.8679 0.4559 0.4357 3.6078 0.9967 1.0695 1.0193 1.8302 0.7584 0.7595 0.7906 0.8068 1.6985 0.7898 1.6756 0.8095 0.8058 0.8120 1.6878 0.8003 1.6585 0.7991 1.6781 0.8096 0.8048 1.6886 0.7901 0.7882 1.6793 0.8111 0.8021 3.6078 0.9967 1.0695 1.0193 1.8302 0.7584 0.7595 0.7906 0.8068 1.6985 0.7898 1.6756 0.8095 0.8058 0.8120 1.6878 0.8003 1.6585 0.7991 1.6781 0.8096 0.8048 1.6886 0.7901 0.7882 1.6793 0.8111 0.8021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8772 1.0349 0.8697 0.7358 0.1083 0.5135 0.5241 0.2391 0.2281 0.7884 0.6346 0.1723 0.7865 0.6350 0.6676 0.7086 0.1383 0.1692 0.1011 0.6020 0.1191 0.1942 0.7979 0.7178 0.7489 0.7878 0.6721 0.6919 0.7765 0 1 0 2 0 3 0 4 3 24 4 5 4 6 5 11 6 9 7 15 8 17 8 19 9 10 9 13 11 12 11 14 12 15 13 25 14 22 15 16 15 26 16 17 17 18 19 20 19 21 22 23 22 24 25 26 25 27 -0.011618731 -934.182604553280 -4.93577 4.69332 -0.24246 19.73241 -18.16769 1.56472 1.13323 -1.42478 -0.29155 1.61001 4.09233 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.5118,-1.7288,.0184;-.4101,-.953,-.7117;.0248,-2.9834,.2351;1.7363,-1.734,-.6672;.7734,-1.0689,1.3504;1.0715,-.08,1.2818;.013,-1.1591,2.0335;-1.1605,3.3223,1.2638;-.7699,2.3732,-2.2541;-1.2062,-1.1835,2.9152;-1.564,-2.0728,2.9742;1.4169,1.3432,1.0472;.576,1.8326,.9283;-1.8579,-.6463,2.3968;1.8889,1.3783,.1995;-1.0503,2.5205,.7478;-1.1778,2.7771,-.2098;-1.2603,3.0879,-1.7753;-2.1262,3.1392,-2.1832;.0357,1.052,-2.8848;.9708,1.089,-2.633;-.2859,.2601,-2.441;2.5312,.7226,-1.5182;3.4511,.7874,-1.782;2.372,-.2137,-1.3046;-2.6488,.2725,1.2267;-2.164,1.1141,1.136;-2.4545,-.2018,.4132; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 946.7496739360 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 1.991e-02 Time for diagonalization 0.011 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 0.026 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.5118,-1.7288,.0184;-.4101,-.953,-.7117;.0248,-2.9834,.2351;1.7363,-1.734,-.6672;.7734,-1.0689,1.3504;1.0715,-.08,1.2818;.013,-1.1591,2.0335;-1.1605,3.3223,1.2638;-.7699,2.3732,-2.2541;-1.2062,-1.1835,2.9152;-1.564,-2.0728,2.9742;1.4169,1.3432,1.0472;.576,1.8326,.9283;-1.8579,-.6463,2.3968;1.8889,1.3783,.1995;-1.0503,2.5205,.7478;-1.1778,2.7771,-.2098;-1.2603,3.0879,-1.7753;-2.1262,3.1392,-2.1832;.0357,1.052,-2.8848;.9708,1.089,-2.633;-.2859,.2601,-2.441;2.5312,.7226,-1.5182;3.4511,.7874,-1.782;2.372,-.2137,-1.3046;-2.6488,.2725,1.2267;-2.164,1.1141,1.136;-2.4545,-.2018,.4132; -934.27104001 946.74967394 -1881.02071395 -3181.44864755 1300.42793360 -1862.89711145 928.62607144 2.00607884 56.000122556542 56.000122556542 112.000245113084 -59.252712418911 -5.083062772571 -64.335775191482 0 1 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AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.527,-1.741,.0268;-.3895,-.962,-.7101;.0357,-2.9949,.2469;1.7522,-1.7504,-.656;.7806,-1.0769,1.3568;1.0758,-.0866,1.2886;.013,-1.1652,2.0338;-1.1594,3.3244,1.2678;-.7732,2.3747,-2.2531;-1.2121,-1.1785,2.9079;-1.5782,-2.0629,2.9739;1.4182,1.3405,1.0517;.5767,1.8287,.9356;-1.8589,-.6388,2.3847;1.8807,1.3712,.1982;-1.0497,2.5249,.7487;-1.1748,2.7823,-.2104;-1.2607,3.0897,-1.7705;-2.1271,3.1449,-2.177;.0274,1.0575,-2.8867;.961,1.0877,-2.6254;-.2975,.2617,-2.4513;2.5169,.7221,-1.5178;3.4323,.805,-1.7921;2.3731,-.2175,-1.3124;-2.6442,.2768,1.2145;-2.162,1.1207,1.129;-2.4463,-.1917,.3987; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 946.2998671937 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 2.002e-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 0.018 sec Total time needed 0.032 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 195.8014096 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AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.5313,-1.7435,.0288;-.383,-.9653,-.7121;.0393,-2.9969,.2488;1.7586,-1.7545,-.6499;.782,-1.0791,1.3594;1.0766,-.0893,1.2912;.0126,-1.1664,2.0343;-1.1586,3.3256,1.2693;-.7754,2.3737,-2.2515;-1.2145,-1.1755,2.9045;-1.5817,-2.0596,2.9741;1.4183,1.3381,1.0527;.5771,1.827,.9369;-1.86,-.6378,2.3775;1.8796,1.3676,.1986;-1.0488,2.5265,.7495;-1.1745,2.7845,-.2095;-1.2602,3.0907,-1.7688;-2.1273,3.1479,-2.1736;.0232,1.0566,-2.8865;.9561,1.0872,-2.6227;-.3021,.2605,-2.4522;2.5107,.7217,-1.5221;3.4257,.8112,-1.7954;2.375,-.2177,-1.3097;-2.6428,.2796,1.2088;-2.1597,1.1233,1.1253;-2.4407,-.1899,.3945; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 946.3072655444 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 2.002e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.026 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 195.8014096 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13 11 12 11 14 12 15 13 25 14 22 15 16 15 26 16 17 17 18 19 20 19 21 22 23 22 24 25 26 25 27 -0.011605975 -934.182545924835 -5.15869 4.90303 -0.25566 19.91159 -18.30764 1.60394 1.01706 -1.33849 -0.32143 1.65569 4.20843 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 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ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 946.5164757261 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 2.002e-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 0.032 sec Total time needed 0.047 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 195.8014096 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0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 946.5498241468 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 2.002e-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 0.016 sec Total time needed 0.030 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 195.8014096 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12 11 14 12 15 13 25 14 22 15 16 15 26 16 17 17 18 19 20 19 21 22 23 22 24 25 26 25 27 -0.011614716 -934.182427243242 -5.35529 5.07783 -0.27746 20.01172 -18.38444 1.62728 0.93680 -1.26454 -0.32774 1.68299 4.27781 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.5603,-1.7593,.0438;-.3475,-.9922,-.7148;.0728,-3.0141,.258;1.8016,-1.7607,-.6081;.7834,-1.0878,1.3784;1.0784,-.1008,1.3063;.0015,-1.167,2.0401;-1.154,3.3305,1.2877;-.7909,2.3701,-2.238;-1.238,-1.1594,2.889;-1.6111,-2.0407,2.9647;1.4205,1.3311,1.0593;.5812,1.8245,.9516;-1.8719,-.6244,2.3444;1.8748,1.3629,.202;-1.0391,2.5355,.7625;-1.1634,2.7998,-.1948;-1.2571,3.0992,-1.7547;-2.1282,3.1704,-2.1484;-.0099,1.0453,-2.8775;.9235,1.0699,-2.6139;-.3381,.2447,-2.4551;2.4853,.7246,-1.5373;3.3934,.8245,-1.8294;2.3668,-.2156,-1.3186;-2.6238,.2853,1.1559;-2.1437,1.1333,1.0913;-2.3899,-.1841,.3497; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 946.4320900648 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 2.002e-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 0.024 sec Total time needed 0.039 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.5603,-1.7593,.0438;-.3475,-.9922,-.7148;.0728,-3.0141,.258;1.8016,-1.7607,-.6081;.7834,-1.0878,1.3784;1.0784,-.1008,1.3063;.0015,-1.167,2.0401;-1.154,3.3305,1.2877;-.7909,2.3701,-2.238;-1.238,-1.1594,2.889;-1.6111,-2.0407,2.9647;1.4205,1.3311,1.0593;.5812,1.8245,.9516;-1.8719,-.6244,2.3444;1.8748,1.3629,.202;-1.0391,2.5355,.7625;-1.1634,2.7998,-.1948;-1.2571,3.0992,-1.7547;-2.1282,3.1704,-2.1484;-.0099,1.0453,-2.8775;.9235,1.0699,-2.6139;-.3381,.2447,-2.4551;2.4853,.7246,-1.5373;3.3934,.8245,-1.8294;2.3668,-.2156,-1.3186;-2.6238,.2853,1.1559;-2.1437,1.1333,1.0913;-2.3899,-.1841,.3497; -934.27085643 946.43209006 -1880.70294649 -3180.82791939 1300.12497290 -1862.89383561 928.62297919 2.00608199 56.000063654580 56.000063654580 112.000127309160 -59.252583570451 -5.083181935657 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0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.736200 -0.413249 -0.347075 -0.393801 -0.802554 0.513030 0.514201 0.437267 0.467707 -0.866036 0.439104 -0.892608 0.460765 0.467401 0.450748 -0.886807 0.475001 -0.880029 0.427008 -0.872384 0.452932 0.444122 -0.869372 0.440731 0.475303 -0.869283 0.456749 0.434929 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2638 9.4132 9.3471 9.3938 8.8026 0.4870 0.4858 0.5627 0.5323 8.8660 0.5609 8.8926 0.5392 0.5326 0.5493 8.8868 0.5250 8.8800 0.5730 8.8724 0.5471 0.5559 8.8694 0.5593 0.5247 8.8693 0.5433 0.5651 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7362 -0.4132 -0.3471 -0.3938 -0.8026 0.5130 0.5142 0.4373 0.4677 -0.8660 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14 12 15 13 25 15 16 15 26 16 17 17 18 19 20 19 21 22 23 22 24 25 26 25 27 -0.011615341 -934.182368384509 -5.46164 5.16976 -0.29188 20.06329 -18.43303 1.63027 0.87932 -1.21541 -0.33609 1.68994 4.29550 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.5629,-1.7619,.047;-.3475,-.9998,-.7137;.0812,-3.0186,.2638;1.8042,-1.759,-.6049;.7821,-1.0865,1.3802;1.0789,-.1002,1.307;-.0007,-1.1643,2.0409;-1.154,3.3304,1.2933;-.7927,2.3713,-2.2356;-1.2429,-1.1583,2.8872;-1.6169,-2.0393,2.9626;1.4223,1.3327,1.0602;.5836,1.8274,.9536;-1.8752,-.6232,2.3412;1.8761,1.365,.2029;-1.0371,2.5375,.7654;-1.1596,2.8044,-.1912;-1.2568,3.1013,-1.752;-2.1282,3.1739,-2.1447;-.0163,1.0433,-2.8769;.9176,1.0681,-2.6151;-.3432,.2428,-2.4538;2.483,.7237,-1.5407;3.3899,.8218,-1.8365;2.3656,-.2154,-1.3169;-2.6202,.2821,1.1442;-2.1421,1.1315,1.0856;-2.3772,-.1852,.3396; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 946.3299362677 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 2.001e-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 0.013 sec Total time needed 0.027 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.5629,-1.7619,.047;-.3475,-.9998,-.7137;.0812,-3.0186,.2638;1.8042,-1.759,-.6049;.7821,-1.0865,1.3802;1.0789,-.1002,1.307;-.0007,-1.1643,2.0409;-1.154,3.3304,1.2933;-.7927,2.3713,-2.2356;-1.2429,-1.1583,2.8872;-1.6169,-2.0393,2.9626;1.4223,1.3327,1.0602;.5836,1.8274,.9536;-1.8752,-.6232,2.3412;1.8761,1.365,.2029;-1.0371,2.5375,.7654;-1.1596,2.8044,-.1912;-1.2568,3.1013,-1.752;-2.1282,3.1739,-2.1447;-.0163,1.0433,-2.8769;.9176,1.0681,-2.6151;-.3432,.2428,-2.4538;2.483,.7237,-1.5407;3.3899,.8218,-1.8365;2.3656,-.2154,-1.3169;-2.6202,.2821,1.1442;-2.1421,1.1315,1.0856;-2.3772,-.1852,.3396; -934.27083938 946.32993627 -1880.60077565 -3180.61822257 1300.01744692 -1862.89474063 928.62390125 2.00608097 56.000060763146 56.000060763146 112.000121526293 -59.252646196738 -5.083108077531 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-0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.736797 -0.413132 -0.347069 -0.393757 -0.802611 0.513035 0.514259 0.437229 0.467650 -0.866125 0.439209 -0.892478 0.460751 0.467427 0.450589 -0.886720 0.475055 -0.880165 0.427150 -0.872193 0.452873 0.443973 -0.869504 0.440563 0.475200 -0.869670 0.456515 0.435146 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2632 9.4131 9.3471 9.3938 8.8026 0.4870 0.4857 0.5628 0.5323 8.8661 0.5608 8.8925 0.5392 0.5326 0.5494 8.8867 0.5249 8.8802 0.5728 8.8722 0.5471 0.5560 8.8695 0.5594 0.5248 8.8697 0.5435 0.5649 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7368 -0.4131 -0.3471 -0.3938 -0.8026 0.5130 0.5143 0.4372 0.4677 -0.8661 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12 11 14 12 15 13 25 15 16 15 26 16 17 17 18 19 20 19 21 22 23 22 24 25 26 25 27 -0.011614070 -934.182375035747 -5.48611 5.19390 -0.29221 20.09486 -18.45825 1.63660 0.85568 -1.18694 -0.33126 1.69517 4.30877 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 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0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 946.1753047465 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 1.999e-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 0.012 sec Total time needed 0.026 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 195.8014096 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14 12 15 13 25 15 16 15 26 16 17 17 18 19 20 19 21 22 23 22 24 25 26 25 27 -0.011612055 -934.182377902034 -5.52710 5.23238 -0.29472 20.14695 -18.50358 1.64336 0.81471 -1.14436 -0.32965 1.70181 4.32567 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.5669,-1.7664,.0518;-.3481,-1.0128,-.7126;.0938,-3.0258,.2735;1.8082,-1.7583,-.5998;.7805,-1.0847,1.3825;1.0783,-.0991,1.3086;-.0038,-1.1623,2.0411;-1.154,3.3322,1.2997;-.796,2.3732,-2.2318;-1.2491,-1.1552,2.8842;-1.6226,-2.0363,2.9621;1.4251,1.334,1.0617;.5877,1.831,.9558;-1.8797,-.6233,2.3334;1.879,1.367,.2047;-1.0328,2.5414,.7698;-1.1585,2.8083,-.1863;-1.2555,3.1054,-1.7476;-2.1275,3.1812,-2.1383;-.0245,1.0415,-2.8749;.9101,1.0656,-2.616;-.35,.2402,-2.452;2.478,.7221,-1.5445;3.3831,.8202,-1.8465;2.3638,-.2163,-1.3153;-2.6153,.2788,1.1271;-2.142,1.1309,1.0744;-2.3582,-.1874,.3261; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 946.1753047465 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 1.999e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.026 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 195.8014096 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