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:.7508,-.789,1.1026;1.9993,-.1273,1.0964;.0365,-.4726,-.0523;1.001,-2.1794,1.1099;-.0702,-.3769,2.2338;.3927,-.4568,3.0711;-.9504,1.2977,1.7755;1.5084,-.2017,-3.7129;-1.5132,1.9471,1.3176;-.8079,2.47,.1043;-2.3814,-1.8004,1.6044;-1.9819,-2.5778,1.2065;-2.2185,1.4024,.9196;-1.6264,-1.3378,2.0151;1.1961,-.1435,-2.8079;1.4836,-.9741,-2.3619;1.9531,1.8545,-1.0269;1.8154,1.1889,-1.7316;2.1414,1.3272,-.2374;-3.0862,.0936,-.128;-2.8443,-.6832,.4374;-4.0444,.1171,-.1604;-1.4831,.9715,-2.3084;-2.0435,.4872,-1.6747;-.7267,.3966,-2.5111;-.4152,2.7134,-.8222;.5813,2.4423,-.8531;-.8877,2.0789,-1.4899;2.1753,-2.3447,-1.5528;1.6482,-2.495,-.7558;3.0385,-2.0997,-1.2095; 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 1122.4057535065 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 2.039e-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 0.009 sec Total time needed 0.030 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 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:.7508,-.789,1.1026;1.9993,-.1273,1.0964;.0365,-.4726,-.0523;1.001,-2.1794,1.1099;-.0702,-.3769,2.2338;.3927,-.4568,3.0711;-.9504,1.2977,1.7755;1.5084,-.2017,-3.7129;-1.5132,1.9471,1.3176;-.8079,2.47,.1043;-2.3814,-1.8004,1.6044;-1.9819,-2.5778,1.2065;-2.2185,1.4024,.9196;-1.6264,-1.3378,2.0151;1.1961,-.1435,-2.8079;1.4836,-.9741,-2.3619;1.9531,1.8545,-1.0269;1.8154,1.1889,-1.7316;2.1414,1.3272,-.2374;-3.0862,.0936,-.128;-2.8443,-.6832,.4374;-4.0444,.1171,-.1604;-1.4831,.9715,-2.3084;-2.0435,.4872,-1.6747;-.7267,.3966,-2.5111;-.4152,2.7134,-.8222;.5813,2.4423,-.8531;-.8877,2.0789,-1.4899;2.1753,-2.3447,-1.5528;1.6482,-2.495,-.7558;3.0385,-2.0997,-1.2095; -1010.56556845 1122.40575351 -2132.97132195 -3637.96060894 1504.98928699 -2014.93153578 1004.36596733 2.00617265 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-11.6744 -11.2580 -11.0051 -10.7406 -10.6173 -10.5410 -10.4632 -10.4128 -10.3926 -10.3151 -10.0559 2.3696 2.9983 3.5826 3.9395 4.1605 4.6544 5.3132 5.6185 6.1571 7.0201 7.3083 7.5488 7.6836 7.8275 8.2436 8.7342 9.0629 9.4155 9.6127 9.7003 9.9846 11.1162 13.1370 13.3847 13.6027 15.4676 20.2623 21.0013 22.4611 22.7129 23.0689 23.4160 23.5439 23.6850 24.1157 24.1673 24.5451 24.7330 25.0371 25.2852 25.8123 26.0370 26.2965 26.4198 27.0005 27.2498 27.5219 27.8312 28.0620 28.4321 28.7304 29.2410 29.4434 29.8639 30.2560 30.3954 30.6777 31.2082 31.4786 31.7400 32.0490 32.2450 32.4329 32.6337 32.7972 33.1617 33.5165 33.5841 33.7844 34.5369 34.6445 34.8432 35.0862 35.2443 35.9742 36.1207 36.8480 37.1872 37.6034 37.7522 37.9746 38.0966 38.2319 39.3903 39.8414 40.5840 41.0638 42.5762 45.6644 46.2955 46.4802 46.6693 46.8767 47.0603 47.3730 47.5168 47.6297 47.8321 47.8490 48.0066 48.0537 48.0909 48.1570 48.1823 48.2868 48.3252 48.4618 48.5062 48.6398 49.0420 49.2243 49.3990 49.4322 49.6825 49.8084 49.9502 50.2893 50.9839 51.1680 51.7006 52.5799 52.7851 53.4034 53.8250 54.0128 54.3557 54.6607 54.9776 56.4692 57.7731 63.4925 65.9885 66.5670 66.7751 67.3152 67.4999 67.9265 68.1227 68.9417 69.2047 69.4826 71.5931 72.5975 72.7723 72.8642 73.0395 73.3296 73.9172 74.0041 74.5366 75.1009 77.5661 78.3625 84.0091 88.2481 89.1884 89.4395 271.0551 686.9302 688.2837 691.2338 693.3230 693.5744 694.1695 694.6156 695.3749 698.1450 890.9272 891.1316 900.2779 -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 0.684510 -0.404729 -0.413545 -0.411189 -0.754489 0.440998 0.470498 0.431295 -0.884426 0.493749 -0.858832 0.435975 0.449648 0.469952 -0.875872 0.473162 -0.882558 0.457584 0.465149 -0.880538 0.468484 0.431829 -0.881963 0.463865 0.458438 -0.888687 0.492922 0.485405 -0.846017 0.475283 0.434098 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 4.3155 9.4047 9.4135 9.4112 8.7545 0.5590 0.5295 0.5687 8.8844 0.5063 8.8588 0.5640 0.5504 0.5300 8.8759 0.5268 8.8826 0.5424 0.5349 8.8805 0.5315 0.5682 8.8820 0.5361 0.5416 8.8887 0.5071 0.5146 8.8460 0.5247 0.5659 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 0.6845 -0.4047 -0.4135 -0.4112 -0.7545 0.4410 0.4705 0.4313 -0.8844 0.4937 -0.8588 0.4360 0.4496 0.4700 -0.8759 0.4732 -0.8826 0.4576 0.4651 -0.8805 0.4685 0.4318 -0.8820 0.4639 0.4584 -0.8887 0.4929 0.4854 -0.8460 0.4753 0.4341 3.6934 1.0128 0.9828 0.9975 1.8838 0.7853 0.7946 0.7952 1.6926 0.7837 1.6965 0.7929 0.8183 0.7984 1.6882 0.8004 1.6942 0.8124 0.7953 1.6821 0.8071 0.7950 1.6923 0.8027 0.8046 1.6951 0.7851 0.7924 1.7071 0.7840 0.7932 3.6934 1.0128 0.9828 0.9975 1.8838 0.7853 0.7946 0.7952 1.6926 0.7837 1.6965 0.7929 0.8183 0.7984 1.6882 0.8004 1.6942 0.8124 0.7953 1.6821 0.8071 0.7950 1.6923 0.8027 0.8046 1.6951 0.7851 0.7924 1.7071 0.7840 0.7932 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8992 0.9057 0.8822 0.8533 0.7748 0.1175 0.6925 0.7929 0.2436 0.6947 0.5384 0.7899 0.6756 0.1747 0.1213 0.6421 0.1294 0.1520 0.6799 0.7144 0.2422 0.6273 0.7929 0.1041 0.6927 0.7102 0.2455 0.5417 0.5452 0.7060 0.7928 0 1 0 2 0 3 0 4 4 5 4 13 6 8 7 14 8 9 8 12 9 25 10 11 10 13 10 20 12 19 14 15 14 17 15 28 16 17 16 18 16 26 19 20 19 21 19 23 22 23 22 24 22 27 25 26 25 27 28 29 28 30 -0.013971855 -1010.464338858823 -8.74754 8.59517 -0.15237 6.17082 -6.97563 -0.80481 -9.00680 8.53030 -0.47650 0.94763 2.40867 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:.752,-.7893,1.1029;2.0006,-.1281,1.0972;.0383,-.4731,-.0526;1.0016,-2.1798,1.1109;-.0695,-.3766,2.2334;.3923,-.4574,3.071;-.951,1.2986,1.776;1.5088,-.2028,-3.7136;-1.5137,1.9478,1.3176;-.8068,2.4691,.105;-2.3815,-1.8017,1.603;-1.9816,-2.5789,1.2052;-2.2193,1.4029,.9203;-1.627,-1.3375,2.0134;1.1959,-.1443,-2.8088;1.4844,-.9741,-2.3619;1.9525,1.8539,-1.0272;1.815,1.1878,-1.7314;2.1411,1.3271,-.2374;-3.0854,.094,-.1279;-2.8463,-.6825,.4392;-4.0435,.1204,-.1605;-1.4832,.9714,-2.3084;-2.0452,.4885,-1.675;-.7275,.3951,-2.5096;-.4159,2.7135,-.8221;.5806,2.443,-.855;-.8893,2.0791,-1.4893;2.177,-2.3444,-1.5527;1.6488,-2.4957,-.757;3.0383,-2.0975,-1.2074; 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 1122.3132958017 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 2.041e-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 0.009 sec Total time needed 0.024 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:.752,-.7893,1.1029;2.0006,-.1281,1.0972;.0383,-.4731,-.0526;1.0016,-2.1798,1.1109;-.0695,-.3766,2.2334;.3923,-.4574,3.071;-.951,1.2986,1.776;1.5088,-.2028,-3.7136;-1.5137,1.9478,1.3176;-.8068,2.4691,.105;-2.3815,-1.8017,1.603;-1.9816,-2.5789,1.2052;-2.2193,1.4029,.9203;-1.627,-1.3375,2.0134;1.1959,-.1443,-2.8088;1.4844,-.9741,-2.3619;1.9525,1.8539,-1.0272;1.815,1.1878,-1.7314;2.1411,1.3271,-.2374;-3.0854,.094,-.1279;-2.8463,-.6825,.4392;-4.0435,.1204,-.1605;-1.4832,.9714,-2.3084;-2.0452,.4885,-1.675;-.7275,.3951,-2.5096;-.4159,2.7135,-.8221;.5806,2.443,-.855;-.8893,2.0791,-1.4893;2.177,-2.3444,-1.5527;1.6488,-2.4957,-.757;3.0383,-2.0975,-1.2074; -1010.56553132 1122.31329580 -2132.87882712 -3637.77635004 1504.89752292 -2014.93255088 1004.36701956 2.00617156 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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:.7531,-.7897,1.1034;2.0018,-.1288,1.0979;.0402,-.4738,-.0528;1.0023,-2.1803,1.1121;-.069,-.3763,2.233;.3914,-.4581,3.0711;-.9499,1.2995,1.7752;1.5085,-.2035,-3.7141;-1.5134,1.9485,1.3177;-.8092,2.471,.1045;-2.3818,-1.8018,1.6014;-1.9835,-2.5794,1.2033;-2.2189,1.4035,.9205;-1.6268,-1.3385,2.012;1.1958,-.1453,-2.8092;1.485,-.9749,-2.3626;1.9521,1.8535,-1.0277;1.814,1.1875,-1.7319;2.1416,1.3268,-.2383;-3.0857,.0958,-.1269;-2.8459,-.682,.4382;-4.0439,.1219,-.1593;-1.4845,.9711,-2.3076;-2.0458,.4884,-1.6734;-.7291,.3949,-2.5094;-.4162,2.7136,-.8223;.5798,2.4416,-.853;-.8892,2.079,-1.4896;2.1792,-2.344,-1.5523;1.6495,-2.4969,-.7581;3.0387,-2.0948,-1.2044; 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 1122.2188430409 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 2.040e-02 Time for diagonalization 0.015 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 0.027 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 4 211.8008096 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15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H 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:.7531,-.7897,1.1034;2.0018,-.1288,1.0979;.0402,-.4738,-.0528;1.0023,-2.1803,1.1121;-.069,-.3763,2.233;.3914,-.4581,3.0711;-.9499,1.2995,1.7752;1.5085,-.2035,-3.7141;-1.5134,1.9485,1.3177;-.8092,2.471,.1045;-2.3818,-1.8018,1.6014;-1.9835,-2.5794,1.2033;-2.2189,1.4035,.9205;-1.6268,-1.3385,2.012;1.1958,-.1453,-2.8092;1.485,-.9749,-2.3626;1.9521,1.8535,-1.0277;1.814,1.1875,-1.7319;2.1416,1.3268,-.2383;-3.0857,.0958,-.1269;-2.8459,-.682,.4382;-4.0439,.1219,-.1593;-1.4845,.9711,-2.3076;-2.0458,.4884,-1.6734;-.7291,.3949,-2.5094;-.4162,2.7136,-.8223;.5798,2.4416,-.853;-.8892,2.079,-1.4896;2.1792,-2.344,-1.5523;1.6495,-2.4969,-.7581;3.0387,-2.0948,-1.2044; 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 1122.2188430409 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 2.040e-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 0.010 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 4 211.8008096 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