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:.4229,-1.1069,1.1942;-.0379,-.8849,-.1101;-.3301,-2.1278,1.7911;1.7723,-1.5392,1.1151;.3104,.1436,1.9306;.4054,.0044,2.8759;-1.2362,1.1904,1.4077;.1131,.6199,-2.722;-1.8143,1.7793,.8924;-.869,2.5004,-.0137;-2.7915,-2.2995,.161;-2.4858,-2.9882,-.433;-2.3109,1.1906,.2877;-2.1009,-2.2449,.8356;-.6068,1.283,-2.5952;-1.3797,.7868,-2.2848;3.285,-.0529,-.6002;4.2289,-.2045,-.525;2.8535,-.6799,.0076;-2.898,.1205,-1.0344;-2.8416,-.7821,-.642;-3.8208,.2568,-1.2585;1.9166,2.0836,.6025;2.5213,1.5011,.1098;1.4806,1.488,1.2383;-.1434,2.8159,-.6827;.7513,2.5816,-.2369;-.2797,2.2161,-1.5295;1.3102,-.6264,-2.6823;2.1182,-.3258,-2.2436;.9,-1.1887,-2.0177; 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 1111.6583378421 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 2.055e-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 0.039 sec Total time needed 0.061 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:.4229,-1.1069,1.1942;-.0379,-.8849,-.1101;-.3301,-2.1278,1.7911;1.7723,-1.5392,1.1151;.3104,.1436,1.9306;.4054,.0044,2.8759;-1.2362,1.1904,1.4077;.1131,.6199,-2.722;-1.8143,1.7793,.8924;-.869,2.5004,-.0137;-2.7915,-2.2995,.161;-2.4858,-2.9882,-.433;-2.3109,1.1906,.2877;-2.1009,-2.2449,.8356;-.6068,1.283,-2.5952;-1.3797,.7868,-2.2848;3.285,-.0529,-.6002;4.2289,-.2045,-.525;2.8535,-.6799,.0076;-2.898,.1205,-1.0344;-2.8416,-.7821,-.642;-3.8208,.2568,-1.2585;1.9166,2.0836,.6025;2.5213,1.5011,.1098;1.4806,1.488,1.2383;-.1434,2.8159,-.6827;.7513,2.5816,-.2369;-.2797,2.2161,-1.5295;1.3102,-.6264,-2.6823;2.1182,-.3258,-2.2436;.9,-1.1887,-2.0177; -1010.56420995 1111.65833784 -2122.22254779 -3616.01252784 1493.78998005 -2014.96284439 1004.39863444 2.00613857 61.000229166739 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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 -681.6767 -681.6425 -681.5514 -531.4498 -531.2097 -530.9305 -530.8739 -530.5988 -530.5137 -530.5095 -530.4553 -530.4422 -192.0081 -35.5848 -34.2981 -34.2519 -32.0287 -31.1944 -31.0863 -30.7172 -30.6930 -30.5213 -30.3983 -30.1950 -30.0310 -17.4747 -17.4230 -17.1650 -17.0349 -16.8001 -16.6726 -16.5001 -16.4277 -16.3137 -16.1375 -15.8770 -15.2438 -15.0550 -13.8721 -13.5719 -13.4626 -13.2152 -13.0268 -12.9129 -12.7102 -12.6008 -12.5123 -12.2903 -12.0646 -11.9205 -11.8799 -11.5143 -11.1918 -10.9251 -10.7028 -10.6591 -10.4508 -10.4072 -10.3275 -10.2069 -10.1330 2.2320 2.8116 3.5514 3.6780 4.2653 4.8624 5.5521 5.6674 6.1369 6.5145 6.7120 7.2328 7.6469 8.1448 8.2497 8.7522 8.8601 9.1253 9.6489 9.7652 10.0752 10.8426 12.6470 13.1937 13.8933 15.2135 19.9625 21.1068 22.6039 22.7793 22.9661 23.1444 23.3126 23.7547 24.2221 24.4274 24.6372 24.9085 25.0409 25.3429 25.6210 25.7775 26.2093 26.3474 26.7120 27.2097 27.3724 27.5695 28.0608 28.3191 28.4764 28.9514 29.3727 29.6163 29.9451 30.2413 30.3860 30.9549 31.1597 31.6520 31.6695 32.1434 32.2543 32.4502 32.7547 33.0459 33.1493 33.4895 33.7795 33.9833 34.5065 34.6512 34.7745 35.5619 36.0091 36.2739 36.5162 37.1235 37.2582 37.4811 37.7582 38.2435 39.2559 39.5012 39.9836 40.3181 41.4532 41.6538 45.1752 45.9727 46.3246 46.8088 46.8699 46.9559 47.4337 47.4835 47.5842 47.6602 47.8270 47.9760 48.0102 48.1008 48.1147 48.1621 48.1958 48.3352 48.4712 48.5691 48.6617 48.8469 49.0156 49.2873 49.3501 49.5874 49.6035 49.7455 50.1953 51.0849 51.1423 51.9026 52.0006 52.5396 52.7307 53.1932 53.9049 54.1428 54.3086 54.5594 55.5697 56.7045 62.8183 65.5935 65.8300 66.1277 66.3138 67.7083 68.0013 68.3844 68.7695 68.9115 69.5410 71.5217 72.5611 72.7054 72.8417 73.1176 73.7355 74.0031 74.5813 74.7960 74.8821 77.7657 78.7986 84.2903 87.6862 89.0563 89.2687 270.5178 687.4905 688.9974 689.8266 692.5021 693.6176 694.0770 694.9415 695.1794 698.0283 890.5664 891.0323 899.1049 -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 0.713159 -0.414206 -0.395990 -0.407499 -0.747135 0.444062 0.463384 0.466688 -0.891339 0.484626 -0.847858 0.432480 0.455951 0.471543 -0.893579 0.450385 -0.872052 0.439009 0.473452 -0.876758 0.469657 0.432542 -0.888467 0.455535 0.460582 -0.891078 0.490187 0.493287 -0.857296 0.446395 0.440333 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 4.2868 9.4142 9.3960 9.4075 8.7471 0.5559 0.5366 0.5333 8.8913 0.5154 8.8479 0.5675 0.5440 0.5285 8.8936 0.5496 8.8721 0.5610 0.5265 8.8768 0.5303 0.5675 8.8885 0.5445 0.5394 8.8911 0.5098 0.5067 8.8573 0.5536 0.5597 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 0.7132 -0.4142 -0.3960 -0.4075 -0.7471 0.4441 0.4634 0.4667 -0.8913 0.4846 -0.8479 0.4325 0.4560 0.4715 -0.8936 0.4504 -0.8721 0.4390 0.4735 -0.8768 0.4697 0.4325 -0.8885 0.4555 0.4606 -0.8911 0.4902 0.4933 -0.8573 0.4464 0.4403 3.6389 0.9888 1.0194 1.0073 1.8930 0.7808 0.8005 0.8102 1.6815 0.7923 1.7003 0.7940 0.8150 0.7877 1.6743 0.8087 1.6869 0.7905 0.7906 1.6847 0.8048 0.7940 1.6825 0.8114 0.8043 1.6896 0.7879 0.7812 1.6930 0.8108 0.8054 3.6389 0.9888 1.0194 1.0073 1.8930 0.7808 0.8005 0.8102 1.6815 0.7923 1.7003 0.7940 0.8150 0.7877 1.6743 0.8087 1.6869 0.7905 0.7906 1.6847 0.8048 0.7940 1.6825 0.8114 0.8043 1.6896 0.7879 0.7812 1.6930 0.8108 0.8054 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8858 0.9112 0.8567 0.8778 0.1116 0.7724 0.1050 0.6977 0.6451 0.1633 0.2486 0.6763 0.5436 0.7951 0.7100 0.1572 0.1357 0.7241 0.2564 0.7882 0.6701 0.1138 0.6419 0.7926 0.6975 0.6935 0.2318 0.5547 0.5225 0.7334 0.7590 0 1 0 2 0 3 0 4 3 18 4 5 4 24 6 8 7 14 7 28 8 9 8 12 9 25 10 11 10 13 10 20 12 19 14 15 14 27 16 17 16 18 16 23 19 20 19 21 22 23 22 24 22 26 25 26 25 27 28 29 28 30 -0.013699334 -1010.463788055034 -3.84752 3.99723 0.14971 11.18756 -11.93409 -0.74653 -9.94413 9.99568 0.05154 0.76314 1.93974 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:.4236,-1.1082,1.1949;-.0363,-.888,-.1101;-.3284,-2.129,1.7926;1.7736,-1.5387,1.1176;.309,.1433,1.9299;.4033,.0053,2.8755;-1.2361,1.19,1.4067;.1127,.62,-2.7213;-1.8139,1.7799,.8921;-.8685,2.5014,-.0132;-2.7919,-2.2995,.1617;-2.4855,-2.9874,-.4331;-2.3112,1.1918,.2873;-2.1019,-2.2449,.8367;-.6068,1.2836,-2.5945;-1.38,.7877,-2.2841;3.2847,-.0529,-.6007;4.229,-.2039,-.5272;2.8545,-.68,.0079;-2.8971,.1202,-1.034;-2.8421,-.7829,-.642;-3.8191,.2574,-1.2604;1.9161,2.0829,.6029;2.5219,1.5009,.1111;1.4797,1.4871,1.2382;-.1429,2.8169,-.6824;.7516,2.5787,-.2385;-.2824,2.2198,-1.5307;1.3099,-.6255,-2.6824;2.1182,-.3262,-2.2433;.8997,-1.1895,-2.0194; 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 1111.5710361261 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 2.057e-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 0.035 sec Total time needed 0.056 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:.4236,-1.1082,1.1949;-.0363,-.888,-.1101;-.3284,-2.129,1.7926;1.7736,-1.5387,1.1176;.309,.1433,1.9299;.4033,.0053,2.8755;-1.2361,1.19,1.4067;.1127,.62,-2.7213;-1.8139,1.7799,.8921;-.8685,2.5014,-.0132;-2.7919,-2.2995,.1617;-2.4855,-2.9874,-.4331;-2.3112,1.1918,.2873;-2.1019,-2.2449,.8367;-.6068,1.2836,-2.5945;-1.38,.7877,-2.2841;3.2847,-.0529,-.6007;4.229,-.2039,-.5272;2.8545,-.68,.0079;-2.8971,.1202,-1.034;-2.8421,-.7829,-.642;-3.8191,.2574,-1.2604;1.9161,2.0829,.6029;2.5219,1.5009,.1111;1.4797,1.4871,1.2382;-.1429,2.8169,-.6824;.7516,2.5787,-.2385;-.2824,2.2198,-1.5307;1.3099,-.6255,-2.6824;2.1182,-.3262,-2.2433;.8997,-1.1895,-2.0194; -1010.56418583 1111.57103613 -2122.13522196 -3615.84412939 1493.70890743 -2014.96197598 1004.39779015 2.00613940 61.000225547737 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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:.4246,-1.1101,1.1961;-.0341,-.8925,-.11;-.3262,-2.1309,1.7947;1.7755,-1.5377,1.1214;.3067,.1429,1.929;.4,.0066,2.875;-1.2355,1.1903,1.4054;.112,.6205,-2.7216;-1.8137,1.7805,.8914;-.8687,2.5026,-.0135;-2.7925,-2.2993,.1623;-2.485,-2.9863,-.433;-2.3111,1.1923,.2867;-2.1034,-2.2447,.8382;-.6073,1.2844,-2.594;-1.3801,.7885,-2.2826;3.2846,-.0532,-.6018;4.2293,-.2033,-.53;2.8559,-.6802,.0078;-2.8959,.1199,-1.0344;-2.8416,-.783,-.6415;-3.8175,.2574,-1.2626;1.9152,2.0817,.6029;2.5208,1.5,.1106;1.4782,1.4854,1.2375;-.1427,2.8181,-.6824;.7513,2.5814,-.2368;-.2803,2.2192,-1.5297;1.3093,-.6245,-2.683;2.1171,-.3255,-2.2429;.8989,-1.19,-2.0215; 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 1111.4407065802 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 2.057e-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 0.011 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 4 211.8008096 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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:.4246,-1.1101,1.1961;-.0341,-.8925,-.11;-.3262,-2.1309,1.7947;1.7755,-1.5377,1.1214;.3067,.1429,1.929;.4,.0066,2.875;-1.2355,1.1903,1.4054;.112,.6205,-2.7216;-1.8137,1.7805,.8914;-.8687,2.5026,-.0135;-2.7925,-2.2993,.1623;-2.485,-2.9863,-.433;-2.3111,1.1923,.2867;-2.1034,-2.2447,.8382;-.6073,1.2844,-2.594;-1.3801,.7885,-2.2826;3.2846,-.0532,-.6018;4.2293,-.2033,-.53;2.8559,-.6802,.0078;-2.8959,.1199,-1.0344;-2.8416,-.783,-.6415;-3.8175,.2574,-1.2626;1.9152,2.0817,.6029;2.5208,1.5,.1106;1.4782,1.4854,1.2375;-.1427,2.8181,-.6824;.7513,2.5814,-.2368;-.2803,2.2192,-1.5297;1.3093,-.6245,-2.683;2.1171,-.3255,-2.2429;.8989,-1.19,-2.0215; 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 1111.4407065802 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 2.057e-02 Time for diagonalization 0.019 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 0.052 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:.4246,-1.1101,1.1961;-.0341,-.8925,-.11;-.3262,-2.1309,1.7947;1.7755,-1.5377,1.1214;.3067,.1429,1.929;.4,.0066,2.875;-1.2355,1.1903,1.4054;.112,.6205,-2.7216;-1.8137,1.7805,.8914;-.8687,2.5026,-.0135;-2.7925,-2.2993,.1623;-2.485,-2.9863,-.433;-2.3111,1.1923,.2867;-2.1034,-2.2447,.8382;-.6073,1.2844,-2.594;-1.3801,.7885,-2.2826;3.2846,-.0532,-.6018;4.2293,-.2033,-.53;2.8559,-.6802,.0078;-2.8959,.1199,-1.0344;-2.8416,-.783,-.6415;-3.8175,.2574,-1.2626;1.9152,2.0817,.6029;2.5208,1.5,.1106;1.4782,1.4854,1.2375;-.1427,2.8181,-.6824;.7513,2.5814,-.2368;-.2803,2.2192,-1.5297;1.3093,-.6245,-2.683;2.1171,-.3255,-2.2429;.8989,-1.19,-2.0215; -1010.56415763 1111.44070658 -2122.00486421 -3615.58398023 1493.57911602 -2014.96072583 1004.39656820 2.00614059 61.000215571494 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