Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.812,.2037,-2.3267;-2.1206,-.6023,-2.8013;-1.8197,.9125,-2.9764;2.0432,1.6096,.8338;-1.9837,-2.4259,-4.2909;2.0553,-1.5117,1.8363;-2.866,.7832,.1755;-3.5657,1.4381,.1263;1.1215,1.7522,.3171;.3736,1.6089,.9632;-2.5862,.5886,-.7394;1.0049,1.0065,-.3951;-2.5516,-2.0075,-3.6397;-3.4527,-2.259,-3.8551;3.1715,1.3065,1.5819;4.0183,1.5512,1.1994;2.975,-1.2451,2.0208;3.2314,-1.6381,2.8623;-.8634,.9143,1.8139;-1.6817,.921,1.2391;-1.1035,1.2837,2.6686;.2915,-1.5901,1.3213;-.2338,-2.3684,1.5184;-.1966,-.8206,1.6672;.7057,-.167,-1.2387;-.1511,-.0723,-1.7009;.6149,-.9193,-.6352;3.1952,.3302,1.7953; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 589.4299628315 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 2.372e-02 Time for diagonalization 0.018 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.107 sec Total time needed 0.144 sec 1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.812,.2037,-2.3267;-2.1206,-.6023,-2.8013;-1.8197,.9125,-2.9764;2.0432,1.6096,.8338;-1.9837,-2.4259,-4.2909;2.0553,-1.5117,1.8363;-2.866,.7832,.1755;-3.5657,1.4381,.1263;1.1215,1.7522,.3171;.3736,1.6089,.9632;-2.5862,.5886,-.7394;1.0049,1.0065,-.3951;-2.5516,-2.0075,-3.6397;-3.4527,-2.259,-3.8551;3.1715,1.3065,1.5819;4.0183,1.5512,1.1994;2.975,-1.2451,2.0208;3.2314,-1.6381,2.8623;-.8634,.9143,1.8139;-1.6817,.921,1.2391;-1.1035,1.2837,2.6686;.2915,-1.5901,1.3213;-.2338,-2.3684,1.5184;-.1966,-.8206,1.6672;.7057,-.167,-1.2387;-.1511,-.0723,-1.7009;.6149,-.9193,-.6352;3.1952,.3302,1.7953; -686.92838171 589.42996283 -1276.35834454 -2108.77549669 832.41715215 -1369.65699357 682.72861186 2.00615145 45.000095846544 45.000095846544 90.000191693088 -45.142142333060 -4.024381103151 -49.166523436211 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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-19.8759 -19.8585 -19.6746 -19.4535 -17.3088 -17.0763 -16.6129 -16.1845 -15.7711 -15.7006 -15.6212 -15.0827 -14.8211 -14.2668 -14.0750 -14.0166 -13.9061 -13.7139 -13.6432 -13.6054 -13.2959 -0.9339 -0.3428 0.3003 0.6207 0.8272 1.2371 1.5500 2.0980 2.2233 3.3298 3.8075 3.9439 4.7117 5.0095 5.6483 5.7658 6.1184 6.5719 7.2610 17.2135 17.5733 18.1757 18.9870 19.6179 19.7153 20.0882 20.1984 20.4140 20.5389 21.2931 21.6295 22.0428 22.4611 22.5217 22.6911 22.8884 23.2478 23.3507 23.5260 23.8017 24.0469 24.3097 25.0932 25.2668 25.9271 26.1940 26.7696 27.4593 27.8191 28.0353 28.2276 28.6089 28.8116 28.9026 29.2190 29.6673 29.8280 30.9305 31.1672 31.3708 31.7007 32.4428 33.6906 34.9569 35.3305 43.0287 43.1468 43.5769 43.6923 44.0081 44.3642 44.4436 44.5385 44.5837 44.7181 44.7471 44.8368 44.8794 44.9427 44.9644 45.0224 45.0912 45.1463 45.2997 45.4145 45.4447 45.4969 46.0612 46.4158 46.6934 46.9473 47.5893 48.1585 48.9561 49.3760 49.8984 50.2079 50.5589 50.8085 50.9891 61.7386 63.8568 64.4831 64.8529 65.4313 65.7705 66.2066 66.2612 67.7241 68.7969 69.0790 69.9041 70.0836 70.8084 71.8774 72.6201 73.0454 74.4827 76.5382 682.9235 684.5321 685.5359 687.3088 689.8431 690.9098 691.4858 692.2057 694.4797 1.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.880913 0.485342 0.449830 0.506635 0.455315 0.461077 -0.872930 0.444916 -0.883606 0.487679 0.466492 0.494248 -0.834391 0.455859 -0.878303 0.457444 -0.864931 0.444550 -0.894008 0.485538 0.456495 -0.870784 0.448850 0.459763 -0.880701 0.464582 0.452987 0.482962 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8809 0.5147 0.5502 0.4934 0.5447 0.5389 8.8729 0.5551 8.8836 0.5123 0.5335 0.5058 8.8344 0.5441 8.8783 0.5426 8.8649 0.5554 8.8940 0.5145 0.5435 8.8708 0.5511 0.5402 8.8807 0.5354 0.5470 0.5170 8.0000 1.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8809 0.4853 0.4498 0.5066 0.4553 0.4611 -0.8729 0.4449 -0.8836 0.4877 0.4665 0.4942 -0.8344 0.4559 -0.8783 0.4574 -0.8649 0.4446 -0.8940 0.4855 0.4565 -0.8708 0.4489 0.4598 -0.8807 0.4646 0.4530 0.4830 1.7045 0.7867 0.7801 0.7631 0.7755 0.8042 1.6715 0.7853 1.7007 0.7884 0.8009 0.7805 1.7063 0.7752 1.6874 0.7752 1.6799 0.7856 1.6944 0.7874 0.7764 1.6884 0.7823 0.8049 1.6884 0.8054 0.8047 0.7913 1.7045 0.7867 0.7801 0.7631 0.7755 0.8042 1.6715 0.7853 1.7007 0.7884 0.8009 0.7805 1.7063 0.7752 1.6874 0.7752 1.6799 0.7856 1.6944 0.7874 0.7764 1.6884 0.7823 0.8049 1.6884 0.8054 0.8047 0.7913 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6375 0.7785 0.1215 0.1306 0.1466 0.4882 0.2732 0.7746 0.6862 0.1156 0.7839 0.6765 0.1845 0.6146 0.5342 0.1709 0.2459 0.7742 0.7719 0.6050 0.7839 0.1830 0.5984 0.7729 0.1148 0.7807 0.6856 0.6721 0.7252 0 1 0 2 0 10 0 25 1 12 3 8 3 14 4 12 5 16 5 21 6 7 6 10 6 19 8 9 8 11 9 18 11 24 12 13 14 15 14 27 16 17 16 27 18 19 18 20 18 23 21 22 21 23 24 25 24 26 -0.009761573 -686.863607969863 -2.25210 0.49842 -1.75368 -1.04425 0.43555 -0.60870 -0.61045 -0.06096 -0.67142 1.97401 5.01753 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.8106,.2034,-2.3293;-2.1218,-.6026,-2.8032;-1.8171,.9123,-2.9785;2.0457,1.6068,.8339;-1.9878,-2.427,-4.2902;2.0599,-1.5159,1.8364;-2.8679,.7847,.173;-3.5692,1.4372,.1251;1.1231,1.7516,.3187;.3751,1.6098,.9646;-2.591,.589,-.7422;1.003,1.0078,-.3959;-2.5536,-2.0048,-3.6401;-3.4541,-2.2592,-3.8527;3.1729,1.306,1.5837;4.0197,1.5496,1.2007;2.9769,-1.2448,2.0215;3.2306,-1.6375,2.8594;-.8666,.9162,1.812;-1.6879,.916,1.2414;-1.1042,1.2847,2.6675;.2959,-1.5851,1.3207;-.2276,-2.3661,1.5151;-.1945,-.8186,1.6694;.7056,-.1678,-1.2354;-.1492,-.0729,-1.7015;.6119,-.9211,-.6339;3.1964,.3311,1.8008; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 589.4658136362 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 2.371e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.030 sec Total time needed 0.037 sec 1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.8106,.2034,-2.3293;-2.1218,-.6026,-2.8032;-1.8171,.9123,-2.9785;2.0457,1.6068,.8339;-1.9878,-2.427,-4.2902;2.0599,-1.5159,1.8364;-2.8679,.7847,.173;-3.5692,1.4372,.1251;1.1231,1.7516,.3187;.3751,1.6098,.9646;-2.591,.589,-.7422;1.003,1.0078,-.3959;-2.5536,-2.0048,-3.6401;-3.4541,-2.2592,-3.8527;3.1729,1.306,1.5837;4.0197,1.5496,1.2007;2.9769,-1.2448,2.0215;3.2306,-1.6375,2.8594;-.8666,.9162,1.812;-1.6879,.916,1.2414;-1.1042,1.2847,2.6675;.2959,-1.5851,1.3207;-.2276,-2.3661,1.5151;-.1945,-.8186,1.6694;.7056,-.1678,-1.2354;-.1492,-.0729,-1.7015;.6119,-.9211,-.6339;3.1964,.3311,1.8008; -686.92842711 589.46581364 -1276.39424075 -2108.85483451 832.46059376 -1369.67133147 682.74290436 2.00613045 45.000095935000 45.000095935000 90.000191870001 -45.144034166722 -4.024554846340 -49.168589013062 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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65.4943 65.7845 66.2097 66.2735 67.7170 68.8075 69.0733 69.8984 70.1421 70.8043 71.9243 72.6462 73.0682 74.4854 76.5454 682.9281 684.5338 685.5352 687.3118 689.8428 690.9114 691.4678 692.1992 694.4817 1.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.881027 0.485362 0.449688 0.506673 0.455385 0.461115 -0.873222 0.445017 -0.883765 0.487824 0.466463 0.494525 -0.834443 0.455882 -0.878118 0.457466 -0.865009 0.444473 -0.894120 0.485866 0.456191 -0.870520 0.448586 0.459792 -0.880965 0.464567 0.453155 0.483159 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8810 0.5146 0.5503 0.4933 0.5446 0.5389 8.8732 0.5550 8.8838 0.5122 0.5335 0.5055 8.8344 0.5441 8.8781 0.5425 8.8650 0.5555 8.8941 0.5141 0.5438 8.8705 0.5514 0.5402 8.8810 0.5354 0.5468 0.5168 8.0000 1.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8810 0.4854 0.4497 0.5067 0.4554 0.4611 -0.8732 0.4450 -0.8838 0.4878 0.4665 0.4945 -0.8344 0.4559 -0.8781 0.4575 -0.8650 0.4445 -0.8941 0.4859 0.4562 -0.8705 0.4486 0.4598 -0.8810 0.4646 0.4532 0.4832 1.7042 0.7866 0.7802 0.7630 0.7755 0.8041 1.6709 0.7852 1.7005 0.7882 0.8009 0.7802 1.7064 0.7751 1.6876 0.7752 1.6799 0.7855 1.6941 0.7870 0.7766 1.6887 0.7825 0.8050 1.6882 0.8054 0.8046 0.7911 1.7042 0.7866 0.7802 0.7630 0.7755 0.8041 1.6709 0.7852 1.7005 0.7882 0.8009 0.7802 1.7064 0.7751 1.6876 0.7752 1.6799 0.7855 1.6941 0.7870 0.7766 1.6887 0.7825 0.8050 1.6882 0.8054 0.8046 0.7911 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.6374 0.7786 0.1214 0.1305 0.1466 0.4879 0.2733 0.7746 0.6867 0.1153 0.7839 0.6767 0.1839 0.6151 0.5339 0.1702 0.2458 0.7742 0.7718 0.6052 0.7840 0.1825 0.5987 0.7731 0.1148 0.7809 0.6856 0.6723 0.7248 0 1 0 2 0 10 0 25 1 12 3 8 3 14 4 12 5 16 5 21 6 7 6 10 6 19 8 9 8 11 9 18 11 24 12 13 14 15 14 27 16 17 16 27 18 19 18 20 18 23 21 22 21 23 24 25 24 26 -0.009758978 -686.863656560584 -2.26107 0.50253 -1.75854 -1.06754 0.43681 -0.63072 -0.60913 -0.06035 -0.66947 1.98455 5.04433 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.8104,.2031,-2.3338;-2.1227,-.6023,-2.8086;-1.8131,.9129,-2.9818;2.0469,1.608,.8426;-1.9952,-2.4287,-4.2897;2.0665,-1.5167,1.8375;-2.8735,.7826,.1706;-3.5773,1.4321,.1249;1.126,1.7485,.3219;.3743,1.6093,.9635;-2.5966,.5907,-.7452;1.0093,1.0021,-.3915;-2.5577,-2.0024,-3.6397;-3.4583,-2.259,-3.8486;3.1759,1.305,1.5875;4.0212,1.551,1.2024;2.9826,-1.2461,2.0229;3.2312,-1.6382,2.8597;-.8727,.9141,1.8105;-1.69,.9252,1.234;-1.1095,1.2863,2.6642;.3021,-1.5837,1.32;-.2221,-2.3648,1.513;-.189,-.8173,1.6678;.7049,-.1676,-1.233;-.1493,-.0715,-1.6996;.6087,-.9196,-.6304;3.2014,.3298,1.8001; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 589.3074332757 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 2.371e-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 0.042 sec Total time needed 0.163 sec 1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.8104,.2031,-2.3338;-2.1227,-.6023,-2.8086;-1.8131,.9129,-2.9818;2.0469,1.608,.8426;-1.9952,-2.4287,-4.2897;2.0665,-1.5167,1.8375;-2.8735,.7826,.1706;-3.5773,1.4321,.1249;1.126,1.7485,.3219;.3743,1.6093,.9635;-2.5966,.5907,-.7452;1.0093,1.0021,-.3915;-2.5577,-2.0024,-3.6397;-3.4583,-2.259,-3.8486;3.1759,1.305,1.5875;4.0212,1.551,1.2024;2.9826,-1.2461,2.0229;3.2312,-1.6382,2.8597;-.8727,.9141,1.8105;-1.69,.9252,1.234;-1.1095,1.2863,2.6642;.3021,-1.5837,1.32;-.2221,-2.3648,1.513;-.189,-.8173,1.6678;.7049,-.1676,-1.233;-.1493,-.0715,-1.6996;.6087,-.9196,-.6304;3.2014,.3298,1.8001; -686.92842140 589.30743328 -1276.23585468 -2108.53155548 832.29570080 -1369.67897447 682.75055306 2.00611917 45.000090838240 45.000090838240 90.000181676481 -45.145047716727 -4.024619231195 -49.169666947922 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 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65.5316 65.7999 66.2133 66.2701 67.6842 68.8105 69.0896 69.8755 70.1876 70.8000 71.9981 72.6580 73.0442 74.4800 76.5609 682.9318 684.5298 685.5364 687.3235 689.8497 690.9177 691.4683 692.2039 694.4752 1.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.881283 0.485486 0.449466 0.506929 0.455398 0.460935 -0.872559 0.444951 -0.884171 0.487258 0.466178 0.494776 -0.834289 0.455900 -0.878051 0.457555 -0.864741 0.444433 -0.894025 0.485502 0.456073 -0.870563 0.448718 0.460062 -0.881117 0.464599 0.453260 0.483320 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8813 0.5145 0.5505 0.4931 0.5446 0.5391 8.8726 0.5550 8.8842 0.5127 0.5338 0.5052 8.8343 0.5441 8.8781 0.5424 8.8647 0.5556 8.8940 0.5145 0.5439 8.8706 0.5513 0.5399 8.8811 0.5354 0.5467 0.5167 8.0000 1.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8813 0.4855 0.4495 0.5069 0.4554 0.4609 -0.8726 0.4450 -0.8842 0.4873 0.4662 0.4948 -0.8343 0.4559 -0.8781 0.4576 -0.8647 0.4444 -0.8940 0.4855 0.4561 -0.8706 0.4487 0.4601 -0.8811 0.4646 0.4533 0.4833 1.7036 0.7864 0.7803 0.7627 0.7754 0.8042 1.6717 0.7852 1.7000 0.7889 0.8012 0.7797 1.7067 0.7751 1.6878 0.7751 1.6803 0.7855 1.6940 0.7874 0.7767 1.6891 0.7824 0.8048 1.6880 0.8056 0.8047 0.7910 1.7036 0.7864 0.7803 0.7627 0.7754 0.8042 1.6717 0.7852 1.7000 0.7889 0.8012 0.7797 1.7067 0.7751 1.6878 0.7751 1.6803 0.7855 1.6940 0.7874 0.7767 1.6891 0.7824 0.8048 1.6880 0.8056 0.8047 0.7910 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.6369 0.7787 0.1210 0.1307 0.1469 0.4874 0.2734 0.7746 0.6873 0.1150 0.7839 0.6774 0.1841 0.6158 0.5329 0.1701 0.2463 0.7742 0.7718 0.6053 0.7842 0.1823 0.5989 0.7732 0.1146 0.7808 0.6855 0.6723 0.7240 0 1 0 2 0 10 0 25 1 12 3 8 3 14 4 12 5 16 5 21 6 7 6 10 6 19 8 9 8 11 9 18 11 24 12 13 14 15 14 27 16 17 16 27 18 19 18 20 18 23 21 22 21 23 24 25 24 26 -0.009754091 -686.863668383713 -2.26446 0.50540 -1.75906 -1.05220 0.43071 -0.62149 -0.61426 -0.05822 -0.67247 1.98312 5.04070 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.8098,.2035,-2.3356;-2.1223,-.6019,-2.8104;-1.8113,.9132,-2.9839;2.0489,1.6048,.8417;-1.9986,-2.4294,-4.2898;2.0695,-1.5157,1.8364;-2.8751,.7828,.1688;-3.5803,1.431,.1236;1.1273,1.7477,.3227;.3759,1.6096,.9643;-2.5978,.5917,-.747;1.0078,1.0026,-.392;-2.5599,-2.0018,-3.6394;-3.4609,-2.2584,-3.8465;3.1767,1.3054,1.5893;4.0219,1.552,1.2044;2.986,-1.2466,2.0231;3.2328,-1.6393,2.8612;-.8743,.9153,1.8095;-1.6926,.921,1.2346;-1.1116,1.2868,2.6635;.3036,-1.5831,1.3204;-.2208,-2.3641,1.5125;-.1888,-.8167,1.6666;.7048,-.1673,-1.2322;-.1494,-.0723,-1.699;.609,-.9182,-.6281;3.2031,.3303,1.8025; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 589.1982558449 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 2.368e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.025 sec Total time needed 0.031 sec 1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 143.9946 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0.6775 0.1838 0.6162 0.5326 0.1696 0.2466 0.7742 0.7717 0.6054 0.7842 0.1823 0.5991 0.7732 0.1146 0.7808 0.6856 0.6722 0.7238 0 1 0 2 0 10 0 25 1 12 3 8 3 14 4 12 5 16 5 21 6 7 6 10 6 19 8 9 8 11 9 18 11 24 12 13 14 15 14 27 16 17 16 27 18 19 18 20 18 23 21 22 21 23 24 25 24 26 -0.009751335 -686.863686195675 -2.27015 0.50802 -1.76213 -1.05888 0.43090 -0.62798 -0.61306 -0.05791 -0.67096 1.98737 5.05149 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 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1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 589.0586287033 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 2.365e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.017 sec Total time needed 0.027 sec 1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 143.9946 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0.1143 0.7838 0.6777 0.1834 0.6169 0.5319 0.1688 0.2470 0.7742 0.7717 0.6054 0.7842 0.1824 0.5996 0.7734 0.1147 0.7808 0.6857 0.6721 0.7232 0 1 0 2 0 10 0 25 1 12 3 8 3 14 4 12 5 16 5 21 6 7 6 10 6 19 8 9 8 11 9 18 11 24 12 13 14 15 14 27 16 17 16 27 18 19 18 20 18 23 21 22 21 23 24 25 24 26 -0.009746758 -686.863700564826 -2.27742 0.51284 -1.76457 -1.06629 0.43071 -0.63557 -0.60616 -0.05811 -0.66427 1.98971 5.05743 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.8047,.2055,-2.3427;-2.1205,-.5997,-2.8156;-1.8025,.9136,-2.9927;2.0538,1.5992,.8462;-2.0177,-2.4328,-4.2917;2.082,-1.5152,1.8368;-2.8821,.7803,.1598;-3.593,1.4226,.116;1.1326,1.7448,.3266;.3795,1.6115,.966;-2.6026,.5934,-.756;1.0081,1.0007,-.3901;-2.5715,-2.0001,-3.6379;-3.476,-2.2527,-3.8357;3.1802,1.3056,1.5964;4.0247,1.5575,1.2134;2.9994,-1.249,2.0252;3.2438,-1.6421,2.8661;-.8815,.916,1.8049;-1.699,.916,1.2295;-1.1236,1.2856,2.6585;.3098,-1.578,1.3208;-.2121,-2.3615,1.5088;-.1888,-.8146,1.6651;.7046,-.1666,-1.2272;-.148,-.0713,-1.6974;.6066,-.9163,-.6212;3.2122,.3304,1.8091; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 588.8380014952 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 2.362e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.057 sec Total time needed 0.064 sec 1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.8047,.2055,-2.3427;-2.1205,-.5997,-2.8156;-1.8025,.9136,-2.9927;2.0538,1.5992,.8462;-2.0177,-2.4328,-4.2917;2.082,-1.5152,1.8368;-2.8821,.7803,.1598;-3.593,1.4226,.116;1.1326,1.7448,.3266;.3795,1.6115,.966;-2.6026,.5934,-.756;1.0081,1.0007,-.3901;-2.5715,-2.0001,-3.6379;-3.476,-2.2527,-3.8357;3.1802,1.3056,1.5964;4.0247,1.5575,1.2134;2.9994,-1.249,2.0252;3.2438,-1.6421,2.8661;-.8815,.916,1.8049;-1.699,.916,1.2295;-1.1236,1.2856,2.6585;.3098,-1.578,1.3208;-.2121,-2.3615,1.5088;-.1888,-.8146,1.6651;.7046,-.1666,-1.2272;-.148,-.0713,-1.6974;.6066,-.9163,-.6212;3.2122,.3304,1.8091; -686.92844952 588.83800150 -1275.76645101 -2107.61069138 831.84424037 -1369.66662013 682.73817062 2.00613746 45.000082314612 45.000082314612 90.000164629225 -45.143379619490 -4.024389796689 -49.167769416179 0 1 2 3 4 5 6 7 8 9 10 11 12 13 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-19.8437 -19.6720 -19.4647 -17.2838 -17.0616 -16.6165 -16.1896 -15.7697 -15.6875 -15.5989 -15.0766 -14.8236 -14.2406 -14.0524 -14.0207 -13.9216 -13.7235 -13.6290 -13.6023 -13.3086 -0.9196 -0.3364 0.3071 0.6375 0.8237 1.2492 1.5658 2.1231 2.2200 3.3287 3.7921 3.9521 4.7044 5.0070 5.6683 5.7568 6.1151 6.5806 7.2875 17.2447 17.6014 18.1515 19.0100 19.6163 19.6855 20.0991 20.2003 20.3899 20.5483 21.2932 21.6538 22.0622 22.4636 22.5354 22.7026 22.8803 23.2621 23.3841 23.5234 23.8224 24.0468 24.3361 25.0869 25.2685 25.9667 26.1903 26.7511 27.4464 27.8209 28.0358 28.2334 28.6666 28.8219 28.8978 29.2267 29.6588 29.8667 30.9398 31.1582 31.3437 31.6986 32.4095 33.6885 34.9310 35.3464 43.0532 43.1536 43.5876 43.6966 44.0297 44.3983 44.4779 44.5625 44.6169 44.7053 44.7487 44.8300 44.8678 44.9295 44.9524 45.0226 45.1032 45.1595 45.3230 45.3854 45.4442 45.4810 46.0746 46.4713 46.6957 46.9605 47.5958 48.1421 48.9740 49.4101 49.9258 50.2288 50.5850 50.8271 51.0033 61.7381 63.8124 64.4886 64.8728 65.4363 65.7952 66.1997 66.2662 67.6351 68.7973 69.0631 69.8458 70.1041 70.7858 72.0043 72.6059 73.0368 74.5116 76.5879 682.9292 684.5220 685.5154 687.3117 689.8358 690.9047 691.4429 692.1876 694.4951 1.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.881250 0.485287 0.449473 0.506816 0.455442 0.460713 -0.872863 0.445042 -0.884450 0.487360 0.465859 0.495028 -0.834303 0.455845 -0.877616 0.457684 -0.863766 0.444415 -0.894150 0.485422 0.455790 -0.870396 0.448713 0.459875 -0.881460 0.464888 0.453374 0.483230 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8812 0.5147 0.5505 0.4932 0.5446 0.5393 8.8729 0.5550 8.8845 0.5126 0.5341 0.5050 8.8343 0.5442 8.8776 0.5423 8.8638 0.5556 8.8942 0.5146 0.5442 8.8704 0.5513 0.5401 8.8815 0.5351 0.5466 0.5168 8.0000 1.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8812 0.4853 0.4495 0.5068 0.4554 0.4607 -0.8729 0.4450 -0.8845 0.4874 0.4659 0.4950 -0.8343 0.4558 -0.8776 0.4577 -0.8638 0.4444 -0.8942 0.4854 0.4558 -0.8704 0.4487 0.4599 -0.8815 0.4649 0.4534 0.4832 1.7034 0.7866 0.7803 0.7626 0.7754 0.8041 1.6709 0.7852 1.6993 0.7887 0.8014 0.7791 1.7066 0.7751 1.6884 0.7750 1.6815 0.7856 1.6935 0.7876 0.7769 1.6895 0.7823 0.8051 1.6879 0.8054 0.8050 0.7911 1.7034 0.7866 0.7803 0.7626 0.7754 0.8041 1.6709 0.7852 1.6993 0.7887 0.8014 0.7791 1.7066 0.7751 1.6884 0.7750 1.6815 0.7856 1.6935 0.7876 0.7769 1.6895 0.7823 0.8051 1.6879 0.8054 0.8050 0.7911 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.6371 0.7788 0.1206 0.1308 0.1468 0.4865 0.2741 0.7745 0.6886 0.1136 0.7838 0.6781 0.1829 0.6179 0.5311 0.1679 0.2477 0.7742 0.7717 0.6055 0.7842 0.1824 0.6003 0.7735 0.1148 0.7808 0.6856 0.6719 0.7226 0 1 0 2 0 10 0 25 1 12 3 8 3 14 4 12 5 16 5 21 6 7 6 10 6 19 8 9 8 11 9 18 11 24 12 13 14 15 14 27 16 17 16 27 18 19 18 20 18 23 21 22 21 23 24 25 24 26 -0.009740468 -686.863712233923 -2.28927 0.51886 -1.77041 -1.06552 0.42947 -0.63605 -0.61147 -0.05589 -0.66737 1.99607 5.07360 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.8017,.2063,-2.3457;-2.1193,-.5986,-2.8176;-1.7984,.9136,-2.9967;2.0547,1.5994,.8498;-2.0284,-2.4344,-4.2927;2.0865,-1.5144,1.84;-2.8845,.778,.1549;-3.5971,1.4185,.1113;1.1343,1.7439,.3282;.3802,1.612,.9662;-2.6032,.5936,-.7608;1.0106,.9987,-.3881;-2.5782,-1.9993,-3.6373;-3.4844,-2.2491,-3.8307;3.1811,1.3057,1.5994;4.0256,1.5592,1.2174;3.0045,-1.2496,2.0262;3.2502,-1.6423,2.8663;-.8849,.9148,1.8029;-1.7013,.9151,1.2265;-1.1294,1.2835,2.6562;.3119,-1.5765,1.3192;-.2091,-2.3602,1.5087;-.185,-.8134,1.6667;.705,-.166,-1.2257;-.1473,-.0708,-1.6965;.607,-.9153,-.6192;3.2145,.3305,1.8121; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 588.7261189662 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 2.360e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.019 sec 1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.8017,.2063,-2.3457;-2.1193,-.5986,-2.8176;-1.7984,.9136,-2.9967;2.0547,1.5994,.8498;-2.0284,-2.4344,-4.2927;2.0865,-1.5144,1.84;-2.8845,.778,.1549;-3.5971,1.4185,.1113;1.1343,1.7439,.3282;.3802,1.612,.9662;-2.6032,.5936,-.7608;1.0106,.9987,-.3881;-2.5782,-1.9993,-3.6373;-3.4844,-2.2491,-3.8307;3.1811,1.3057,1.5994;4.0256,1.5592,1.2174;3.0045,-1.2496,2.0262;3.2502,-1.6423,2.8663;-.8849,.9148,1.8029;-1.7013,.9151,1.2265;-1.1294,1.2835,2.6562;.3119,-1.5765,1.3192;-.2091,-2.3602,1.5087;-.185,-.8134,1.6667;.705,-.166,-1.2257;-.1473,-.0708,-1.6965;.607,-.9153,-.6192;3.2145,.3305,1.8121; -686.92845437 588.72611897 -1275.65457333 -2107.38913388 831.73456055 -1369.66758253 682.73912816 2.00613606 45.000077645091 45.000077645091 90.000155290182 -45.143529186832 -4.024371040927 -49.167900227759 0 1 2 3 4 5 6 7 8 9 10 11 12 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0.1133 0.7839 0.6782 0.1827 0.6186 0.5303 0.1672 0.2481 0.7743 0.7716 0.6055 0.7841 0.1824 0.6008 0.7736 0.1148 0.7808 0.6857 0.6717 0.7221 0 1 0 2 0 10 0 25 1 12 3 8 3 14 4 12 5 16 5 21 6 7 6 10 6 19 8 9 8 11 9 18 11 24 12 13 14 15 14 27 16 17 16 27 18 19 18 20 18 23 21 22 21 23 24 25 24 26 -0.009737078 -686.863720870861 -2.29081 0.52266 -1.76815 -1.06253 0.42790 -0.63463 -0.60178 -0.05639 -0.65817 1.99055 5.05958 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.7985,.2063,-2.3475;-2.1184,-.5981,-2.8185;-1.7947,.9131,-2.999;2.0538,1.6007,.8521;-2.0384,-2.4357,-4.2938;2.0902,-1.5162,1.8413;-2.8841,.7758,.1512;-3.5972,1.4154,.1069;1.1342,1.7445,.3291;.3795,1.613,.9663;-2.6016,.5921,-.7643;1.0114,.9989,-.3871;-2.5846,-1.998,-3.6373;-3.4921,-2.2454,-3.8271;3.1806,1.3061,1.6015;4.0252,1.5613,1.221;3.007,-1.2487,2.0282;3.2545,-1.642,2.8669;-.8862,.9128,1.8026;-1.7005,.916,1.2236;-1.1332,1.2812,2.6553;.3141,-1.5759,1.3213;-.2071,-2.3602,1.5082;-.1849,-.8135,1.6672;.7065,-.1655,-1.2245;-.1449,-.0702,-1.6968;.6081,-.9156,-.619;3.215,.3308,1.8134; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 588.6732689562 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 2.360e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.021 sec 1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 143.9946 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65.4296 65.8040 66.1996 66.2597 67.5857 68.8125 69.0720 69.8589 70.1030 70.7967 71.9807 72.6114 73.0077 74.5114 76.6012 682.9312 684.5275 685.5084 687.3047 689.8239 690.8977 691.4405 692.1899 694.4889 1.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.881114 0.485234 0.449598 0.506998 0.455415 0.460591 -0.872811 0.444811 -0.884389 0.487154 0.465648 0.495298 -0.834358 0.455751 -0.877864 0.457702 -0.863447 0.444570 -0.893889 0.485100 0.455604 -0.870490 0.448563 0.459945 -0.881726 0.465205 0.453596 0.483303 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8811 0.5148 0.5504 0.4930 0.5446 0.5394 8.8728 0.5552 8.8844 0.5128 0.5344 0.5047 8.8344 0.5442 8.8779 0.5423 8.8634 0.5554 8.8939 0.5149 0.5444 8.8705 0.5514 0.5401 8.8817 0.5348 0.5464 0.5167 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 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0.6892 0.1130 0.7840 0.6782 0.1826 0.6190 0.5301 0.1670 0.2482 0.7743 0.7716 0.6054 0.7840 0.1824 0.6012 0.7737 0.1148 0.7810 0.6855 0.6716 0.7221 0 1 0 2 0 10 0 25 1 12 3 8 3 14 4 12 5 16 5 21 6 7 6 10 6 19 8 9 8 11 9 18 11 24 12 13 14 15 14 27 16 17 16 27 18 19 18 20 18 23 21 22 21 23 24 25 24 26 -0.009734978 -686.863726299170 -2.29483 0.52440 -1.77042 -1.06238 0.42841 -0.63398 -0.60802 -0.05576 -0.66378 1.99422 5.06891 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.7952,.2057,-2.3498;-2.1177,-.598,-2.8202;-1.7905,.9123,-3.0015;2.0531,1.6016,.8535;-2.0491,-2.4374,-4.2955;2.0921,-1.5157,1.8441;-2.8827,.7739,.1474;-3.5965,1.4127,.1029;1.1339,1.7453,.3299;.379,1.6137,.9667;-2.5983,.5924,-.768;1.0118,.9993,-.3863;-2.5913,-1.9964,-3.6377;-3.5003,-2.2416,-3.8231;3.1796,1.3069,1.6037;4.0244,1.564,1.2247;3.0091,-1.2481,2.0294;3.2583,-1.6416,2.8676;-.8871,.9113,1.8026;-1.7008,.913,1.2228;-1.1361,1.279,2.655;.3158,-1.5763,1.322;-.2056,-2.3604,1.5091;-.1835,-.8137,1.6671;.7086,-.165,-1.2238;-.1423,-.0704,-1.6974;.6101,-.915,-.6183;3.2151,.3314,1.8142; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 588.6179438257 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 2.361e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.017 sec 1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 143.9946 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1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 588.6179438257 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 2.361e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.018 sec 1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 143.9946 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