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 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 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 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.3622,-1.3607,-1.922;.1041,-.4374,-2.0931;-.2744,-1.6865,-1.2607;.8658,-.9005,2.1992;-.3335,-2.039,.9623;-1.0847,1.6122,-1.5991;.3912,.9174,2.2576;.8786,1.2482,1.4508;-2.4494,1.9225,-.8139;-3.2724,1.6735,-1.2409;.6385,1.4907,2.9846;-2.4055,1.3905,.0288;-1.1355,-2.0578,.365;-1.5544,-2.9095,.5;1.0125,-1.7928,1.8377;1.7026,-1.669,1.1634;-.1969,1.3936,-2.0004;-.0897,1.9633,-2.7623;2.5017,-1.0693,-.4442;1.7455,-1.2282,-1.0767;3.2877,-1.4435,-.8435;-2.2156,.3991,1.307;-1.4073,.6751,1.7733;-2.0051,-.4929,.9829;1.6944,1.5897,.0914;2.1891,.7752,-.1016;1.0625,1.6665,-.646; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 616.8606992967 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 2.899e-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 0.007 sec Total time needed 0.014 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 4 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.3622,-1.3607,-1.922;.1041,-.4374,-2.0931;-.2744,-1.6865,-1.2607;.8658,-.9005,2.1992;-.3335,-2.039,.9623;-1.0847,1.6122,-1.5991;.3912,.9174,2.2576;.8786,1.2482,1.4508;-2.4494,1.9225,-.8139;-3.2724,1.6735,-1.2409;.6385,1.4907,2.9846;-2.4055,1.3905,.0288;-1.1355,-2.0578,.365;-1.5544,-2.9095,.5;1.0125,-1.7928,1.8377;1.7026,-1.669,1.1634;-.1969,1.3936,-2.0004;-.0897,1.9633,-2.7623;2.5017,-1.0693,-.4442;1.7455,-1.2282,-1.0767;3.2877,-1.4435,-.8435;-2.2156,.3991,1.307;-1.4073,.6751,1.7733;-2.0051,-.4929,.9829;1.6944,1.5897,.0914;2.1891,.7752,-.1016;1.0625,1.6665,-.646; -686.55604134 616.86069930 -1303.41674064 -2176.47281153 873.05607089 -1368.93497997 682.37893863 2.00612138 45.000104607289 45.000104607289 90.000209214579 -45.101447628259 -4.025821576919 -49.127269205178 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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75.8395 75.9584 76.4256 77.4391 686.6789 688.7145 691.2999 692.5947 694.1639 695.5793 695.6355 696.1546 696.4856 -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 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 -0.899724 0.448890 0.445570 0.446781 0.459894 0.470617 -0.888136 0.464408 -0.882185 0.418661 0.428547 0.467330 -0.884891 0.427605 -0.892116 0.445761 -0.887586 0.427992 -0.889176 0.459394 0.427314 -0.900929 0.448945 0.443064 -0.898093 0.445072 0.446991 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 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 8.8997 0.5511 0.5544 0.5532 0.5401 0.5294 8.8881 0.5356 8.8822 0.5813 0.5715 0.5327 8.8849 0.5724 8.8921 0.5542 8.8876 0.5720 8.8892 0.5406 0.5727 8.9009 0.5511 0.5569 8.8981 0.5549 0.5530 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 -0.8997 0.4489 0.4456 0.4468 0.4599 0.4706 -0.8881 0.4644 -0.8822 0.4187 0.4285 0.4673 -0.8849 0.4276 -0.8921 0.4458 -0.8876 0.4280 -0.8892 0.4594 0.4273 -0.9009 0.4489 0.4431 -0.8981 0.4451 0.4470 1.6527 0.8170 0.8205 0.8190 0.8152 0.8047 1.6708 0.8111 1.6512 0.8053 0.7983 0.8078 1.6725 0.7989 1.6635 0.8193 1.6727 0.7981 1.6646 0.8159 0.7999 1.6499 0.8165 0.8224 1.6539 0.8197 0.8201 1.6527 0.8170 0.8205 0.8190 0.8152 0.8047 1.6708 0.8111 1.6512 0.8053 0.7983 0.8078 1.6725 0.7989 1.6635 0.8193 1.6727 0.7981 1.6646 0.8159 0.7999 1.6499 0.8165 0.8224 1.6539 0.8197 0.8201 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7018 0.7033 0.2010 0.1144 0.1173 0.1152 0.7039 0.6073 0.2038 0.1952 0.6059 0.6096 0.7952 0.1121 0.1976 0.8040 0.6185 0.1896 0.7963 0.1132 0.7080 0.1111 0.7953 0.1192 0.6101 0.7959 0.1098 0.7048 0.7088 0.7093 0.7006 0 1 0 2 0 19 1 16 2 12 3 6 3 14 4 12 4 14 5 8 5 16 6 7 6 10 6 22 7 24 8 9 8 11 11 21 12 13 12 23 14 15 15 18 16 17 16 26 18 19 18 20 18 25 21 22 21 23 24 25 24 26 -0.010667833 -686.483440431914 0.09847 -0.03374 0.06473 -0.16202 0.06447 -0.09755 -0.77824 0.09168 -0.68655 0.69646 1.77027 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 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 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 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.3621,-1.3575,-1.9238;.1044,-.4341,-2.0929;-.2758,-1.685,-1.2649;.868,-.9026,2.2008;-.3358,-2.0369,.9661;-1.086,1.6132,-1.5973;.3935,.9177,2.2589;.8796,1.249,1.4514;-2.4519,1.9211,-.8148;-3.2705,1.6709,-1.246;.6393,1.4932,2.9849;-2.4119,1.3846,.0249;-1.1343,-2.0576,.3647;-1.5559,-2.9076,.5024;1.0143,-1.7944,1.8381;1.7023,-1.67,1.1617;-.1961,1.3984,-1.9965;-.0919,1.9657,-2.762;2.5015,-1.0657,-.4465;1.7425,-1.2412,-1.0716;3.2878,-1.4424,-.8439;-2.2135,.3997,1.3062;-1.405,.6762,1.7718;-2.0037,-.4927,.9818;1.6963,1.59,.0912;2.1905,.7752,-.1005;1.0624,1.6636,-.6445; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 616.8264744939 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 2.897e-02 Time for diagonalization 0.009 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 0.028 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 4 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.3621,-1.3575,-1.9238;.1044,-.4341,-2.0929;-.2758,-1.685,-1.2649;.868,-.9026,2.2008;-.3358,-2.0369,.9661;-1.086,1.6132,-1.5973;.3935,.9177,2.2589;.8796,1.249,1.4514;-2.4519,1.9211,-.8148;-3.2705,1.6709,-1.246;.6393,1.4932,2.9849;-2.4119,1.3846,.0249;-1.1343,-2.0576,.3647;-1.5559,-2.9076,.5024;1.0143,-1.7944,1.8381;1.7023,-1.67,1.1617;-.1961,1.3984,-1.9965;-.0919,1.9657,-2.762;2.5015,-1.0657,-.4465;1.7425,-1.2412,-1.0716;3.2878,-1.4424,-.8439;-2.2135,.3997,1.3062;-1.405,.6762,1.7718;-2.0037,-.4927,.9818;1.6963,1.59,.0912;2.1905,.7752,-.1005;1.0624,1.6636,-.6445; -686.55603314 616.82647449 -1303.38250763 -2176.40430408 873.02179645 -1368.93614332 682.38011018 2.00611964 45.000098476406 45.000098476406 90.000196952812 -45.101555015465 -4.025806697880 -49.127361713345 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 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1 0 2 0 19 1 16 2 12 3 6 3 14 4 12 4 14 5 8 5 16 6 7 6 10 6 22 7 24 8 9 8 11 11 21 12 13 12 23 14 15 15 18 16 17 16 26 18 19 18 20 18 25 21 22 21 23 24 25 24 26 -0.010666214 -686.483447477861 0.08044 -0.03056 0.04988 -0.18670 0.06785 -0.11885 -0.77651 0.08943 -0.68708 0.69907 1.77689 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 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 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 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.3606,-1.357,-1.9244;.1041,-.4332,-2.0928;-.2776,-1.6839,-1.2661;.8698,-.9043,2.2038;-.3342,-2.0389,.964;-1.0863,1.6184,-1.5942;.3952,.9188,2.2599;.883,1.2489,1.4529;-2.4563,1.9184,-.8179;-3.2704,1.6608,-1.2505;.6394,1.496,2.9852;-2.4148,1.3835,.0223;-1.1357,-2.0568,.3672;-1.5592,-2.9058,.5064;1.0143,-1.7961,1.8406;1.7025,-1.6726,1.1641;-.1962,1.4017,-1.9925;-.0916,1.9679,-2.7598;2.4989,-1.0712,-.4445;1.7447,-1.2281,-1.0798;3.2869,-1.443,-.844;-2.2121,.4006,1.3043;-1.4037,.6783,1.7693;-2.0025,-.4921,.9806;1.6987,1.5876,.0907;2.1908,.7716,-.1013;1.0635,1.6609,-.6436; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 616.7661267430 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 2.893e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.018 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 4 143.9946 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75.8166 75.9571 76.3826 77.4777 686.6815 688.7191 691.3094 692.5724 694.1706 695.5581 695.6490 696.1616 696.4733 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 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 -0.899158 0.448560 0.445661 0.446674 0.459896 0.470689 -0.888022 0.464080 -0.882016 0.418697 0.428346 0.467392 -0.884904 0.427628 -0.891818 0.445841 -0.887493 0.427754 -0.888884 0.459572 0.427252 -0.901245 0.448922 0.443039 -0.898520 0.444783 0.447273 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 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 8.8992 0.5514 0.5543 0.5533 0.5401 0.5293 8.8880 0.5359 8.8820 0.5813 0.5717 0.5326 8.8849 0.5724 8.8918 0.5542 8.8875 0.5722 8.8889 0.5404 0.5727 8.9012 0.5511 0.5570 8.8985 0.5552 0.5527 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 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0 1 0 2 0 19 1 16 2 12 3 6 3 14 4 12 4 14 5 8 5 16 6 7 6 10 6 22 7 24 8 9 8 11 11 21 12 13 12 23 14 15 15 18 16 17 16 26 18 19 18 20 18 25 21 22 21 23 24 25 24 26 -0.010663870 -686.483456833115 0.09117 -0.03398 0.05719 -0.17317 0.06076 -0.11241 -0.79099 0.09131 -0.69968 0.71095 1.80710 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 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 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 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.3599,-1.3555,-1.9258;.1032,-.4313,-2.0919;-.2772,-1.6838,-1.2673;.8706,-.9054,2.2049;-.3346,-2.0387,.9641;-1.0868,1.6192,-1.5936;.3954,.9194,2.2603;.8843,1.2484,1.4537;-2.4586,1.9171,-.8207;-3.2718,1.6519,-1.252;.6393,1.4972,2.9852;-2.4124,1.387,.0225;-1.1363,-2.0567,.3676;-1.5606,-2.9049,.5084;1.0149,-1.7967,1.8407;1.7027,-1.6727,1.1641;-.1959,1.4036,-1.9909;-.0907,1.9707,-2.757;2.4988,-1.0714,-.4454;1.7435,-1.2313,-1.0786;3.2864,-1.4435,-.8451;-2.2117,.4008,1.3024;-1.404,.6793,1.7682;-2.0012,-.4921,.98;1.6996,1.5871,.0911;2.1908,.7707,-.1018;1.0646,1.6623,-.6436; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 616.7154970646 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 2.893e-02 Time for diagonalization 0.009 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 0.021 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 4 143.9946 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0.6999 0 1 0 2 0 19 1 16 2 12 3 6 3 14 4 12 4 14 5 8 5 16 6 7 6 10 6 22 7 24 8 9 8 11 11 21 12 13 12 23 14 15 15 18 16 17 16 26 18 19 18 20 18 25 21 22 21 23 24 25 24 26 -0.010662678 -686.483467076695 0.09480 -0.03485 0.05994 -0.17711 0.06017 -0.11694 -0.78115 0.08862 -0.69253 0.70489 1.79168 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 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 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 2 143.9946 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correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 616.5825114626 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 2.896e-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 0.007 sec Total time needed 0.015 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 4 143.9946 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1 0 2 0 19 1 16 2 12 3 6 3 14 4 12 4 14 5 8 5 16 6 7 6 10 6 22 7 24 8 9 8 11 11 21 12 13 12 23 14 15 15 18 16 17 16 26 18 19 18 20 18 25 21 22 21 23 24 25 24 26 -0.010659218 -686.483473137609 0.08623 -0.03242 0.05381 -0.18790 0.05956 -0.12834 -0.77870 0.08550 -0.69320 0.70703 1.79713 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 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 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 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.3544,-1.347,-1.9305;.101,-.4206,-2.0898;-.283,-1.6778,-1.2741;.8764,-.911,2.2099;-.3356,-2.0397,.9658;-1.0896,1.6251,-1.5878;.401,.9228,2.2636;.8932,1.248,1.4578;-2.4733,1.9066,-.8331;-3.274,1.6157,-1.2736;.6417,1.5045,2.9862;-2.4229,1.3812,.0132;-1.1392,-2.0541,.3727;-1.5693,-2.8984,.5193;1.0176,-1.8011,1.8427;1.7035,-1.6768,1.1643;-.1944,1.415,-1.9795;-.0868,1.9857,-2.742;2.4966,-1.0753,-.4492;1.7388,-1.2398,-1.0778;3.2829,-1.4476,-.8507;-2.2049,.4046,1.2976;-1.3981,.6854,1.7632;-1.9929,-.4893,.9781;1.7073,1.585,.0931;2.1934,.7659,-.1017;1.0684,1.6637,-.6382; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 616.4941715163 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 2.893e-02 Time for diagonalization 0.009 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 0.019 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 4 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.3544,-1.347,-1.9305;.101,-.4206,-2.0898;-.283,-1.6778,-1.2741;.8764,-.911,2.2099;-.3356,-2.0397,.9658;-1.0896,1.6251,-1.5878;.401,.9228,2.2636;.8932,1.248,1.4578;-2.4733,1.9066,-.8331;-3.274,1.6157,-1.2736;.6417,1.5045,2.9862;-2.4229,1.3812,.0132;-1.1392,-2.0541,.3727;-1.5693,-2.8984,.5193;1.0176,-1.8011,1.8427;1.7035,-1.6768,1.1643;-.1944,1.415,-1.9795;-.0868,1.9857,-2.742;2.4966,-1.0753,-.4492;1.7388,-1.2398,-1.0778;3.2829,-1.4476,-.8507;-2.2049,.4046,1.2976;-1.3981,.6854,1.7632;-1.9929,-.4893,.9781;1.7073,1.585,.0931;2.1934,.7659,-.1017;1.0684,1.6637,-.6382; -686.55592313 616.49417152 -1303.05009465 -2175.72958300 872.67948835 -1368.93438331 682.37846018 2.00612192 45.000100044717 45.000100044717 90.000200089433 -45.101258250900 -4.025594273701 -49.126852524601 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 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-11.8282 -11.7368 -11.6259 -10.9298 -10.2819 -10.1922 -10.1567 -10.0881 -9.9186 -9.7628 -9.7042 -9.6691 -9.5043 2.5950 3.5569 3.7969 3.9032 4.3836 5.8870 6.2046 6.3247 6.3427 8.2146 8.4983 8.6129 8.7779 9.2428 9.5869 9.6973 10.0032 10.3731 21.9873 22.6174 22.6778 23.1414 23.5819 23.7372 23.8143 24.3142 24.5278 25.0090 25.1889 25.2015 25.4630 26.0456 26.7857 26.8402 27.1004 27.4078 27.7641 27.8721 28.5731 29.0233 29.3049 29.6550 29.9627 30.2635 30.5924 31.1518 31.4441 31.5638 32.3481 32.6739 32.7062 32.8200 33.0799 34.0021 34.2682 34.6942 34.9523 35.5656 36.8380 38.2654 38.4448 38.6607 39.0580 46.4513 47.5039 48.0632 48.2178 48.2743 48.3485 48.3909 48.4289 48.5125 48.5848 48.6158 48.6724 48.7364 48.8124 48.8782 48.8890 49.0287 49.1087 49.1791 49.1905 49.3128 49.3521 49.8449 50.2091 50.7747 51.2345 51.7160 53.2085 53.3580 53.5129 53.9034 54.0807 54.4029 54.7800 54.8279 55.3733 67.8363 68.4638 68.8468 68.9864 69.5862 69.8981 70.1017 70.2310 70.6046 73.8379 74.3278 74.4671 74.7705 75.6971 75.7742 75.9175 76.3909 77.4693 686.6685 688.7161 691.3098 692.5267 694.1723 695.5357 695.6503 696.1452 696.4472 -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 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 -0.898334 0.448642 0.445239 0.446512 0.459756 0.470535 -0.888227 0.463691 -0.881154 0.418459 0.428057 0.467718 -0.884717 0.427778 -0.891097 0.445726 -0.887821 0.427930 -0.888654 0.459557 0.427474 -0.902083 0.448663 0.443145 -0.899029 0.444782 0.447452 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 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 8.8983 0.5514 0.5548 0.5535 0.5402 0.5295 8.8882 0.5363 8.8812 0.5815 0.5719 0.5323 8.8847 0.5722 8.8911 0.5543 8.8878 0.5721 8.8887 0.5404 0.5725 8.9021 0.5513 0.5569 8.8990 0.5552 0.5525 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 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0.6994 0 1 0 2 0 19 1 16 2 12 3 6 3 14 4 12 4 14 5 8 5 16 6 7 6 10 6 22 7 24 8 9 8 11 11 21 12 13 12 23 14 15 15 18 16 17 16 26 18 19 18 20 18 25 21 22 21 23 24 25 24 26 -0.010656114 -686.483472184595 0.09711 -0.03377 0.06334 -0.19881 0.05880 -0.14001 -0.77626 0.08350 -0.69276 0.70960 1.80366 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 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 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 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.3525,-1.3447,-1.9307;.1003,-.4179,-2.0893;-.2853,-1.6755,-1.2748;.8777,-.9123,2.2106;-.3382,-2.0378,.9695;-1.0907,1.624,-1.5881;.4027,.9226,2.2645;.8944,1.2481,1.4586;-2.477,1.902,-.8377;-3.2747,1.6042,-1.2774;.6429,1.5048,2.987;-2.4238,1.3811,.0113;-1.1394,-2.0536,.3732;-1.5712,-2.8968,.5217;1.018,-1.8023,1.8427;1.7036,-1.6783,1.164;-.1934,1.4176,-1.9771;-.0852,1.99,-2.7387;2.4956,-1.0778,-.4497;1.7389,-1.2351,-1.0812;3.2817,-1.4498,-.8523;-2.2036,.406,1.2963;-1.3968,.6879,1.7613;-1.9913,-.4886,.9786;1.7096,1.5844,.0945;2.1953,.7653,-.1011;1.0696,1.6632,-.6357; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 616.4791380565 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 2.893e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.017 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 4 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.3525,-1.3447,-1.9307;.1003,-.4179,-2.0893;-.2853,-1.6755,-1.2748;.8777,-.9123,2.2106;-.3382,-2.0378,.9695;-1.0907,1.624,-1.5881;.4027,.9226,2.2645;.8944,1.2481,1.4586;-2.477,1.902,-.8377;-3.2747,1.6042,-1.2774;.6429,1.5048,2.987;-2.4238,1.3811,.0113;-1.1394,-2.0536,.3732;-1.5712,-2.8968,.5217;1.018,-1.8023,1.8427;1.7036,-1.6783,1.164;-.1934,1.4176,-1.9771;-.0852,1.99,-2.7387;2.4956,-1.0778,-.4497;1.7389,-1.2351,-1.0812;3.2817,-1.4498,-.8523;-2.2036,.406,1.2963;-1.3968,.6879,1.7613;-1.9913,-.4886,.9786;1.7096,1.5844,.0945;2.1953,.7653,-.1011;1.0696,1.6632,-.6357; -686.55591162 616.47913806 -1303.03504968 -2175.69731037 872.66226069 -1368.93499030 682.37907868 2.00612099 45.000102020740 45.000102020740 90.000204041481 -45.101368172365 -4.025591856093 -49.126960028458 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 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AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.3525,-1.3447,-1.9307;.1003,-.4179,-2.0893;-.2853,-1.6755,-1.2748;.8777,-.9123,2.2106;-.3382,-2.0378,.9695;-1.0907,1.624,-1.5881;.4027,.9226,2.2645;.8944,1.2481,1.4586;-2.477,1.902,-.8377;-3.2747,1.6042,-1.2774;.6429,1.5048,2.987;-2.4238,1.3811,.0113;-1.1394,-2.0536,.3732;-1.5712,-2.8968,.5217;1.018,-1.8023,1.8427;1.7036,-1.6783,1.164;-.1934,1.4176,-1.9771;-.0852,1.99,-2.7387;2.4956,-1.0778,-.4497;1.7389,-1.2351,-1.0812;3.2817,-1.4498,-.8523;-2.2036,.406,1.2963;-1.3968,.6879,1.7613;-1.9913,-.4886,.9786;1.7096,1.5844,.0945;2.1953,.7653,-.1011;1.0696,1.6632,-.6357; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 616.4791380565 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 2.893e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.017 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 4 143.9946 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