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:-2.371,-1.3163,-.5997;-2.6027,-.411,-.3075;-3.1864,-1.7509,-.8611;2.1315,1.1851,.5928;.9999,-2.1382,.1336;-1.2384,-1.96,.5523;-2.458,1.2777,.2933;-1.8246,1.7281,-.2977;1.3243,1.7863,.8284;.6616,1.2807,1.458;-3.2149,1.8604,.3929;.8118,1.9926,-.0124;1.6929,-1.9483,-.531;2.0444,-2.7923,-.8262;3.1528,.2375,.1398;2.7937,-.6468,-.0798;-.4737,-2.0794,1.1595;-.6897,-2.8079,1.7483;-.3795,.5575,2.1685;-1.2389,.8737,1.8483;-.3677,-.4005,1.989;-.0974,-.3786,-2.2336;-.9138,-.8357,-1.9913;.6206,-.9192,-1.8706;-.2347,1.9972,-1.2352;-.1379,2.6922,-1.8936;-.1409,1.1147,-1.7087;3.9826,.1332,.6119; 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 634.9140211010 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 2.530e-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 0.044 sec Total time needed 0.052 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:-2.371,-1.3163,-.5997;-2.6027,-.411,-.3075;-3.1864,-1.7509,-.8611;2.1315,1.1851,.5928;.9999,-2.1382,.1336;-1.2384,-1.96,.5523;-2.458,1.2777,.2933;-1.8246,1.7281,-.2977;1.3243,1.7863,.8284;.6616,1.2807,1.458;-3.2149,1.8604,.3929;.8118,1.9926,-.0124;1.6929,-1.9483,-.531;2.0444,-2.7923,-.8262;3.1528,.2375,.1398;2.7937,-.6468,-.0798;-.4737,-2.0794,1.1595;-.6897,-2.8079,1.7483;-.3795,.5575,2.1685;-1.2389,.8737,1.8483;-.3677,-.4005,1.989;-.0974,-.3786,-2.2336;-.9138,-.8357,-1.9913;.6206,-.9192,-1.8706;-.2347,1.9972,-1.2352;-.1379,2.6922,-1.8936;-.1409,1.1147,-1.7087;3.9826,.1332,.6119; -686.94409782 634.91402110 -1321.85811892 -2198.46916516 876.61104624 -1369.62109294 682.67699512 2.00625054 45.000079168615 45.000079168615 90.000158337230 -45.134706498687 -4.027485861047 -49.162192359733 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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64.8583 65.2470 65.7564 66.0655 67.9718 68.2279 68.5158 69.1469 69.5890 69.7921 69.9319 70.5799 72.5597 74.3747 75.3620 681.9560 684.8866 686.9021 687.4537 688.7288 690.4429 690.6490 691.5814 693.8605 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 -0.876914 0.467169 0.455713 0.505910 0.467915 0.471463 -0.872945 0.464993 -0.879317 0.500650 0.457435 0.493775 -0.875818 0.454591 -0.872846 0.475942 -0.878719 0.456162 -0.873482 0.457917 0.461573 -0.871643 0.448155 0.453485 -0.897433 0.462624 0.483248 0.460397 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 8.8769 0.5328 0.5443 0.4941 0.5321 0.5285 8.8729 0.5350 8.8793 0.4993 0.5426 0.5062 8.8758 0.5454 8.8728 0.5241 8.8787 0.5438 8.8735 0.5421 0.5384 8.8716 0.5518 0.5465 8.8974 0.5374 0.5168 0.5396 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 -0.8769 0.4672 0.4557 0.5059 0.4679 0.4715 -0.8729 0.4650 -0.8793 0.5007 0.4574 0.4938 -0.8758 0.4546 -0.8728 0.4759 -0.8787 0.4562 -0.8735 0.4579 0.4616 -0.8716 0.4482 0.4535 -0.8974 0.4626 0.4832 0.4604 1.6929 0.8002 0.7771 0.7699 0.7997 0.7979 1.6984 0.7996 1.7084 0.7727 0.7756 0.7835 1.6967 0.7774 1.6888 0.7923 1.7014 0.7761 1.7001 0.8024 0.8059 1.6851 0.8086 0.8084 1.6963 0.7712 0.7902 0.7735 1.6929 0.8002 0.7771 0.7699 0.7997 0.7979 1.6984 0.7996 1.7084 0.7727 0.7756 0.7835 1.6967 0.7774 1.6888 0.7923 1.7014 0.7761 1.7001 0.8024 0.8059 1.6851 0.8086 0.8084 1.6963 0.7712 0.7902 0.7735 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 0.6659 0.7747 0.1444 0.1305 0.5337 0.2328 0.6664 0.1291 0.6483 0.6789 0.7735 0.1167 0.5204 0.5934 0.2511 0.1866 0.7755 0.1308 0.6574 0.7694 0.7740 0.1160 0.7145 0.6881 0.7293 0.7153 0.2011 0.7678 0.5852 0 1 0 2 0 5 1 6 3 8 3 14 4 12 4 16 5 16 6 7 6 10 7 24 8 9 8 11 9 18 11 24 12 13 12 15 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.011146825 -686.872475731672 -1.52105 0.64404 -0.87701 -1.72379 0.63111 -1.09268 -0.41428 0.34033 -0.07395 1.40306 3.56629 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:-2.3703,-1.3142,-.5989;-2.6032,-.4114,-.3004;-3.1859,-1.752,-.8556;2.1304,1.1851,.5929;1.0001,-2.1395,.1324;-1.2405,-1.9563,.5549;-2.4579,1.2787,.2905;-1.8261,1.7269,-.3036;1.3242,1.7875,.829;.6616,1.2809,1.4585;-3.2149,1.8618,.3919;.8121,1.9936,-.0119;1.6929,-1.9489,-.5322;2.0459,-2.7918,-.8285;3.1512,.2367,.1408;2.7907,-.6468,-.08;-.4717,-2.0809,1.156;-.6868,-2.8076,1.7473;-.3785,.556,2.1693;-1.2385,.8712,1.8502;-.3661,-.4015,1.986;-.0954,-.3771,-2.2337;-.9123,-.8344,-1.9924;.6215,-.9177,-1.8691;-.2327,1.9973,-1.2368;-.1373,2.6922,-1.8952;-.1445,1.1135,-1.7103;3.9778,.1303,.6171; 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 634.9610461362 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 2.530e-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 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:-2.3703,-1.3142,-.5989;-2.6032,-.4114,-.3004;-3.1859,-1.752,-.8556;2.1304,1.1851,.5929;1.0001,-2.1395,.1324;-1.2405,-1.9563,.5549;-2.4579,1.2787,.2905;-1.8261,1.7269,-.3036;1.3242,1.7875,.829;.6616,1.2809,1.4585;-3.2149,1.8618,.3919;.8121,1.9936,-.0119;1.6929,-1.9489,-.5322;2.0459,-2.7918,-.8285;3.1512,.2367,.1408;2.7907,-.6468,-.08;-.4717,-2.0809,1.156;-.6868,-2.8076,1.7473;-.3785,.556,2.1693;-1.2385,.8712,1.8502;-.3661,-.4015,1.986;-.0954,-.3771,-2.2337;-.9123,-.8344,-1.9924;.6215,-.9177,-1.8691;-.2327,1.9973,-1.2368;-.1373,2.6922,-1.8952;-.1445,1.1135,-1.7103;3.9778,.1303,.6171; -686.94410975 634.96104614 -1321.90515589 -2198.56009852 876.65494263 -1369.62055963 682.67644987 2.00625137 45.000078775188 45.000078775188 90.000157550376 -45.134612504576 -4.027518653242 -49.162131157819 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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64.8713 65.2641 65.7615 66.0783 67.9733 68.2237 68.5289 69.1727 69.5793 69.7815 69.9375 70.5980 72.6167 74.3781 75.3628 681.9553 684.9005 686.8976 687.4484 688.7421 690.4590 690.6536 691.6043 693.8637 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 -0.876953 0.467244 0.455734 0.505763 0.468254 0.471355 -0.873170 0.464995 -0.879158 0.500579 0.457492 0.493895 -0.876022 0.454697 -0.872773 0.475913 -0.878875 0.456238 -0.872966 0.457736 0.461194 -0.871531 0.448330 0.453670 -0.897809 0.462520 0.483352 0.460296 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 8.8770 0.5328 0.5443 0.4942 0.5317 0.5286 8.8732 0.5350 8.8792 0.4994 0.5425 0.5061 8.8760 0.5453 8.8728 0.5241 8.8789 0.5438 8.8730 0.5423 0.5388 8.8715 0.5517 0.5463 8.8978 0.5375 0.5166 0.5397 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 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0.6477 0.6788 0.7735 0.1169 0.5206 0.5935 0.2508 0.1864 0.7754 0.1311 0.6572 0.7695 0.7739 0.1163 0.7152 0.6882 0.7295 0.7149 0.2016 0.7678 0.5845 0 1 0 2 0 5 1 6 3 8 3 14 4 12 4 16 5 16 6 7 6 10 7 24 8 9 8 11 9 18 11 24 12 13 12 15 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.011149228 -686.872498431238 -1.53679 0.64591 -0.89088 -1.72763 0.62934 -1.09829 -0.39870 0.33806 -0.06063 1.41548 3.59787 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:-2.3713,-1.312,-.5882;-2.6033,-.4064,-.298;-3.1864,-1.7545,-.8397;2.1267,1.1866,.592;.9977,-2.143,.1274;-1.2362,-1.9565,.5506;-2.4596,1.28,.2849;-1.8266,1.7264,-.3087;1.3226,1.7916,.8293;.661,1.2833,1.4593;-3.2161,1.8645,.3889;.8108,1.9967,-.0117;1.692,-1.9494,-.5349;2.0488,-2.7893,-.8349;3.1458,.2343,.1443;2.7826,-.6474,-.0799;-.4673,-2.0805,1.1519;-.6791,-2.8071,1.7447;-.3752,.5537,2.172;-1.2366,.8668,1.8549;-.3613,-.4028,1.9811;-.0928,-.3739,-2.2344;-.911,-.8305,-1.9941;.6219,-.9164,-1.8681;-.2316,1.9957,-1.2411;-.1366,2.69,-1.9;-.1382,1.1089,-1.7108;3.9649,.1231,.6314; 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 635.0969972479 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 2.528e-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 0.009 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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65.3031 65.7682 66.1067 67.9598 68.2241 68.5470 69.1968 69.5564 69.7914 69.9648 70.6715 72.7559 74.3513 75.3721 681.9642 684.9184 686.8847 687.4376 688.7921 690.4891 690.6820 691.6546 693.8632 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 -0.877811 0.467778 0.455707 0.505437 0.468638 0.471910 -0.873442 0.465037 -0.878743 0.500300 0.457562 0.493693 -0.876609 0.455017 -0.872887 0.476003 -0.879442 0.456459 -0.872046 0.457291 0.461102 -0.870757 0.448196 0.453975 -0.898239 0.462277 0.483410 0.460185 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 8.8778 0.5322 0.5443 0.4946 0.5314 0.5281 8.8734 0.5350 8.8787 0.4997 0.5424 0.5063 8.8766 0.5450 8.8729 0.5240 8.8794 0.5435 8.8720 0.5427 0.5389 8.8708 0.5518 0.5460 8.8982 0.5377 0.5166 0.5398 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 -0.8778 0.4678 0.4557 0.5054 0.4686 0.4719 -0.8734 0.4650 -0.8787 0.5003 0.4576 0.4937 -0.8766 0.4550 -0.8729 0.4760 -0.8794 0.4565 -0.8720 0.4573 0.4611 -0.8708 0.4482 0.4540 -0.8982 0.4623 0.4834 0.4602 1.6916 0.7999 0.7772 0.7703 0.7991 0.7977 1.6972 0.7998 1.7094 0.7730 0.7756 0.7838 1.6964 0.7771 1.6888 0.7924 1.7010 0.7759 1.7016 0.8024 0.8064 1.6865 0.8082 0.8081 1.6951 0.7716 0.7895 0.7736 1.6916 0.7999 0.7772 0.7703 0.7991 0.7977 1.6972 0.7998 1.7094 0.7730 0.7756 0.7838 1.6964 0.7771 1.6888 0.7924 1.7010 0.7759 1.7016 0.8024 0.8064 1.6865 0.8082 0.8081 1.6951 0.7716 0.7895 0.7736 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 0.6641 0.7747 0.1464 0.1319 0.5338 0.2332 0.6645 0.1302 0.6461 0.6786 0.7734 0.1171 0.5209 0.5936 0.2508 0.1867 0.7750 0.1318 0.6565 0.7697 0.7737 0.1168 0.7167 0.6879 0.7303 0.7141 0.2026 0.7679 0.5830 0 1 0 2 0 5 1 6 3 8 3 14 4 12 4 16 5 16 6 7 6 10 7 24 8 9 8 11 9 18 11 24 12 13 12 15 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.011156003 -686.872515771802 -1.53894 0.64422 -0.89472 -1.73855 0.62596 -1.11259 -0.39851 0.33826 -0.06026 1.42899 3.63221 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:-2.3706,-1.3118,-.5852;-2.602,-.4053,-.2962;-3.186,-1.7546,-.8342;2.1252,1.1867,.5926;.9978,-2.1434,.1256;-1.2358,-1.9544,.551;-2.4597,1.2801,.2833;-1.8251,1.7277,-.308;1.3217,1.793,.829;.66,1.2856,1.4591;-3.2163,1.864,.3856;.8104,1.9975,-.0126;1.6907,-1.9489,-.5382;2.0493,-2.7881,-.8381;3.1432,.2327,.1464;2.7793,-.6485,-.079;-.4648,-2.0801,1.1498;-.6757,-2.8062,1.7433;-.3737,.5526,2.172;-1.2358,.866,1.8574;-.3597,-.4037,1.9801;-.0925,-.3738,-2.2342;-.9104,-.831,-1.9957;.6225,-.9167,-1.8686;-.2315,1.9949,-1.2421;-.1363,2.6894,-1.9008;-.1384,1.1081,-1.7124;3.9598,.1198,.6379; 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 635.2415358252 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 2.526e-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 0.017 sec Total time needed 0.026 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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0.7734 0.1172 0.5211 0.5935 0.2505 0.1867 0.7750 0.1322 0.6562 0.7698 0.7737 0.1171 0.7171 0.6877 0.7306 0.7136 0.2027 0.7679 0.5826 0 1 0 2 0 5 1 6 3 8 3 14 4 12 4 16 5 16 6 7 6 10 7 24 8 9 8 11 9 18 11 24 12 13 12 15 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.011160260 -686.872523856455 -1.53973 0.64408 -0.89565 -1.73721 0.62441 -1.11280 -0.39057 0.33619 -0.05437 1.42950 3.63350 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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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 635.6592956232 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 2.520e-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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0.6434 0.6781 0.7735 0.1177 0.5219 0.5932 0.2499 0.1868 0.7747 0.1330 0.6553 0.7700 0.7737 0.1176 0.7182 0.6870 0.7315 0.7120 0.2027 0.7679 0.5822 0 1 0 2 0 5 1 6 3 8 3 14 4 12 4 16 5 16 6 7 6 10 7 24 8 9 8 11 9 18 11 24 12 13 12 15 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.011173971 -686.872529244418 -1.55237 0.64537 -0.90700 -1.74355 0.62423 -1.11932 -0.39328 0.33444 -0.05884 1.44187 3.66494 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:-2.3672,-1.3116,-.5756;-2.5949,-.4028,-.2876;-3.186,-1.7537,-.813;2.1214,1.1881,.594;.9953,-2.1422,.1152;-1.2308,-1.9478,.5497;-2.4575,1.2805,.2807;-1.8214,1.7263,-.311;1.3186,1.7972,.8274;.6585,1.2899,1.4577;-3.2166,1.8617,.3718;.8074,1.9987,-.0154;1.6876,-1.9463,-.5498;2.0485,-2.7845,-.8501;3.1358,.2276,.1571;2.7698,-.6511,-.0772;-.4562,-2.0762,1.1453;-.6657,-2.8039,1.7372;-.37,.5512,2.1735;-1.2344,.866,1.868;-.355,-.4045,1.9788;-.0916,-.3747,-2.2362;-.9099,-.8326,-2.0029;.6233,-.9181,-1.8699;-.2322,1.9936,-1.2441;-.1361,2.6873,-1.9036;-.1386,1.1066,-1.7149;3.9436,.1073,.6624; 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 635.6841072713 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 2.520e-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 0.081 sec Total time needed 0.107 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:-2.3672,-1.3116,-.5756;-2.5949,-.4028,-.2876;-3.186,-1.7537,-.813;2.1214,1.1881,.594;.9953,-2.1422,.1152;-1.2308,-1.9478,.5497;-2.4575,1.2805,.2807;-1.8214,1.7263,-.311;1.3186,1.7972,.8274;.6585,1.2899,1.4577;-3.2166,1.8617,.3718;.8074,1.9987,-.0154;1.6876,-1.9463,-.5498;2.0485,-2.7845,-.8501;3.1358,.2276,.1571;2.7698,-.6511,-.0772;-.4562,-2.0762,1.1453;-.6657,-2.8039,1.7372;-.37,.5512,2.1735;-1.2344,.866,1.868;-.355,-.4045,1.9788;-.0916,-.3747,-2.2362;-.9099,-.8326,-2.0029;.6233,-.9181,-1.8699;-.2322,1.9936,-1.2441;-.1361,2.6873,-1.9036;-.1386,1.1066,-1.7149;3.9436,.1073,.6624; -686.94424402 635.68410727 -1322.62835129 -2199.98534749 877.35699620 -1369.62133975 682.67709573 2.00625061 45.000080281480 45.000080281480 90.000160562960 -45.134912615513 -4.028010724069 -49.162923339582 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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-20.2175 -20.0088 -19.6963 -17.6340 -17.3171 -16.8247 -16.7129 -16.4046 -16.0842 -15.9064 -15.7544 -15.3202 -14.5275 -14.4566 -14.4310 -14.2980 -14.2506 -14.1316 -13.9918 -13.7120 -1.4666 -0.3885 -0.0821 0.5205 0.6239 0.8189 1.7138 1.9743 3.1162 3.3526 3.6788 3.9968 4.4623 4.4936 4.7079 5.3168 5.6270 6.2517 6.6724 16.9533 17.2752 18.0179 18.6090 19.1317 19.5249 19.7514 19.9164 20.3805 20.4415 20.6908 21.0768 21.5578 21.8845 22.1744 22.4441 22.5584 22.8512 23.2673 23.6802 23.9087 24.3731 24.8462 25.1807 25.3828 25.9713 26.2204 26.5530 27.1166 27.2790 27.6604 28.0420 28.2256 28.5287 28.7457 29.1986 29.6808 30.1505 30.6097 31.4713 31.8407 32.6668 32.9931 34.2645 34.7232 34.9248 41.6833 43.0338 43.1071 43.4409 44.0350 44.0837 44.1225 44.1625 44.2060 44.2987 44.3441 44.3640 44.5027 44.5490 44.5603 44.5970 44.6130 44.7085 44.8059 44.9598 45.0924 45.9896 46.1498 46.2490 46.6028 47.0057 47.5134 48.7980 48.9072 49.3639 49.6101 49.9847 50.2300 50.5449 50.5942 62.9478 63.2277 63.9080 64.5927 64.9807 65.3483 65.8148 66.1053 67.9932 68.2601 68.5667 69.2435 69.5853 69.8241 70.0023 70.7471 72.7663 74.3567 75.4475 681.9834 684.9488 686.8802 687.4384 688.8790 690.5357 690.7399 691.6675 693.8794 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 -0.878401 0.467875 0.455555 0.505342 0.469193 0.472308 -0.873879 0.465172 -0.878628 0.500156 0.457362 0.493830 -0.876807 0.455350 -0.872923 0.476028 -0.880091 0.456353 -0.872086 0.457357 0.461346 -0.871288 0.448284 0.454945 -0.898387 0.462380 0.483794 0.459864 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 8.8784 0.5321 0.5444 0.4947 0.5308 0.5277 8.8739 0.5348 8.8786 0.4998 0.5426 0.5062 8.8768 0.5446 8.8729 0.5240 8.8801 0.5436 8.8721 0.5426 0.5387 8.8713 0.5517 0.5451 8.8984 0.5376 0.5162 0.5401 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 -0.8784 0.4679 0.4556 0.5053 0.4692 0.4723 -0.8739 0.4652 -0.8786 0.5002 0.4574 0.4938 -0.8768 0.4554 -0.8729 0.4760 -0.8801 0.4564 -0.8721 0.4574 0.4613 -0.8713 0.4483 0.4549 -0.8984 0.4624 0.4838 0.4599 1.6909 0.8000 0.7773 0.7702 0.7986 0.7974 1.6963 0.7998 1.7098 0.7733 0.7757 0.7836 1.6974 0.7769 1.6886 0.7925 1.7007 0.7760 1.7011 0.8018 0.8063 1.6861 0.8076 0.8076 1.6953 0.7714 0.7890 0.7738 1.6909 0.8000 0.7773 0.7702 0.7986 0.7974 1.6963 0.7998 1.7098 0.7733 0.7757 0.7836 1.6974 0.7769 1.6886 0.7925 1.7007 0.7760 1.7011 0.8018 0.8063 1.6861 0.8076 0.8076 1.6953 0.7714 0.7890 0.7738 -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 0.6622 0.7748 0.1491 0.1339 0.5334 0.2336 0.6624 0.1317 0.6431 0.6780 0.7736 0.1177 0.5221 0.5931 0.2498 0.1870 0.7746 0.1332 0.6552 0.7699 0.7737 0.1176 0.7185 0.6869 0.7317 0.7119 0.2029 0.7678 0.5822 0 1 0 2 0 5 1 6 3 8 3 14 4 12 4 16 5 16 6 7 6 10 7 24 8 9 8 11 9 18 11 24 12 13 12 15 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.011175660 -686.872534242393 -1.55062 0.64579 -0.90483 -1.74327 0.62498 -1.11829 -0.38488 0.33279 -0.05209 1.43945 3.65878 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:-2.3672,-1.3122,-.5743;-2.5934,-.4022,-.2904;-3.1872,-1.7543,-.8093;2.1214,1.1866,.5944;.9962,-2.1405,.115;-1.2296,-1.9479,.5493;-2.4573,1.2796,.2802;-1.8198,1.7252,-.3099;1.3189,1.7966,.8269;.6589,1.2908,1.4587;-3.2175,1.8611,.3692;.8068,1.9977,-.0155;1.6872,-1.9451,-.5513;2.0463,-2.7838,-.8523;3.137,.2269,.1597;2.771,-.6508,-.0772;-.4554,-2.075,1.1453;-.6642,-2.8039,1.7362;-.3704,.5526,2.1762;-1.2347,.8676,1.8711;-.3553,-.4028,1.9803;-.0916,-.3754,-2.239;-.9105,-.8332,-2.0064;.6224,-.9188,-1.8713;-.232,1.9934,-1.2443;-.1371,2.6874,-1.9037;-.1407,1.1071,-1.7154;3.9434,.1052,.6654; 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 635.6040265943 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 2.521e-02 Time for diagonalization 0.012 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.044 sec Total time needed 0.140 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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64.9873 65.3574 65.8131 66.0985 68.0007 68.2652 68.5693 69.2438 69.5847 69.8232 70.0072 70.7698 72.7476 74.3566 75.4319 681.9843 684.9500 686.8770 687.4361 688.8953 690.5301 690.7419 691.6609 693.8749 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 -0.878513 0.467842 0.455450 0.505435 0.469123 0.472360 -0.873875 0.465082 -0.878721 0.500099 0.457333 0.493949 -0.876750 0.455321 -0.872864 0.476043 -0.880116 0.456263 -0.871844 0.457339 0.461314 -0.871133 0.448064 0.454905 -0.898306 0.462541 0.483724 0.459936 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 8.8785 0.5322 0.5445 0.4946 0.5309 0.5276 8.8739 0.5349 8.8787 0.4999 0.5427 0.5061 8.8767 0.5447 8.8729 0.5240 8.8801 0.5437 8.8718 0.5427 0.5387 8.8711 0.5519 0.5451 8.8983 0.5375 0.5163 0.5401 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 -0.8785 0.4678 0.4555 0.5054 0.4691 0.4724 -0.8739 0.4651 -0.8787 0.5001 0.4573 0.4939 -0.8767 0.4553 -0.8729 0.4760 -0.8801 0.4563 -0.8718 0.4573 0.4613 -0.8711 0.4481 0.4549 -0.8983 0.4625 0.4837 0.4599 1.6905 0.8001 0.7774 0.7701 0.7987 0.7974 1.6962 0.7999 1.7097 0.7734 0.7758 0.7834 1.6975 0.7769 1.6887 0.7925 1.7006 0.7761 1.7015 0.8017 0.8063 1.6863 0.8077 0.8077 1.6955 0.7713 0.7892 0.7738 1.6905 0.8001 0.7774 0.7701 0.7987 0.7974 1.6962 0.7999 1.7097 0.7734 0.7758 0.7834 1.6975 0.7769 1.6887 0.7925 1.7006 0.7761 1.7015 0.8017 0.8063 1.6863 0.8077 0.8077 1.6955 0.7713 0.7892 0.7738 -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 0.6621 0.7749 0.1491 0.1341 0.5332 0.2337 0.6624 0.1318 0.6430 0.6780 0.7736 0.1178 0.5223 0.5930 0.2497 0.1869 0.7747 0.1330 0.6554 0.7699 0.7738 0.1174 0.7187 0.6871 0.7321 0.7118 0.2027 0.7677 0.5826 0 1 0 2 0 5 1 6 3 8 3 14 4 12 4 16 5 16 6 7 6 10 7 24 8 9 8 11 9 18 11 24 12 13 12 15 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.011172653 -686.872536014943 -1.55564 0.64927 -0.90637 -1.74367 0.62785 -1.11582 -0.38725 0.33358 -0.05367 1.43856 3.65652 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:-2.367,-1.312,-.5739;-2.5933,-.4029,-.2872;-3.1874,-1.7547,-.8064;2.1218,1.1868,.5939;.9952,-2.1402,.1123;-1.2286,-1.9465,.5494;-2.4572,1.2798,.2794;-1.8205,1.7248,-.3119;1.3188,1.7963,.8265;.6595,1.2903,1.4586;-3.218,1.8606,.3674;.8065,1.9973,-.0158;1.6872,-1.9444,-.5528;2.046,-2.7829,-.8546;3.1374,.2263,.162;2.7711,-.6508,-.0771;-.4541,-2.0739,1.1449;-.6626,-2.8032,1.7356;-.3702,.5534,2.1778;-1.2349,.8683,1.8738;-.3556,-.402,1.9818;-.0921,-.3756,-2.2408;-.9111,-.8337,-2.0091;.6215,-.9192,-1.8729;-.2325,1.9928,-1.2445;-.1376,2.6871,-1.9036;-.1387,1.1068,-1.7156;3.942,.1031,.6705; 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 635.5697968374 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 2.521e-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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-20.2160 -20.0079 -19.6911 -17.6337 -17.3162 -16.8246 -16.7115 -16.4023 -16.0857 -15.9075 -15.7575 -15.3242 -14.5284 -14.4563 -14.4328 -14.2968 -14.2504 -14.1345 -13.9928 -13.7098 -1.4672 -0.3890 -0.0822 0.5172 0.6205 0.8189 1.7063 1.9689 3.1115 3.3538 3.6816 3.9939 4.4586 4.4985 4.7134 5.3258 5.6202 6.2456 6.6664 16.9598 17.2770 18.0151 18.6108 19.1339 19.5257 19.7492 19.9169 20.3808 20.4397 20.6953 21.0757 21.5602 21.8815 22.1684 22.4454 22.5571 22.8492 23.2662 23.6779 23.9102 24.3654 24.8421 25.1778 25.3804 25.9754 26.2219 26.5545 27.1257 27.2739 27.6606 28.0373 28.2265 28.5218 28.7448 29.2006 29.6766 30.1550 30.6025 31.4632 31.8447 32.6556 32.9842 34.2657 34.7301 34.9329 41.6869 43.0309 43.1066 43.4378 44.0320 44.0819 44.1227 44.1659 44.2076 44.2985 44.3399 44.3625 44.5025 44.5526 44.5609 44.5959 44.6119 44.7032 44.8044 44.9609 45.0911 45.9815 46.1478 46.2426 46.6019 47.0020 47.5100 48.7937 48.9027 49.3578 49.6160 49.9790 50.2219 50.5433 50.5917 62.9454 63.2192 63.9069 64.5949 64.9890 65.3582 65.8167 66.0945 68.0032 68.2635 68.5747 69.2491 69.5794 69.8197 70.0133 70.7680 72.7434 74.3476 75.4337 681.9866 684.9507 686.8735 687.4320 688.9021 690.5283 690.7418 691.6584 693.8728 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 -0.878508 0.467819 0.455381 0.505505 0.469128 0.472256 -0.873911 0.465144 -0.878713 0.500069 0.457216 0.493956 -0.876793 0.455307 -0.872917 0.476113 -0.880114 0.456244 -0.871608 0.457296 0.461255 -0.871008 0.448109 0.454780 -0.898271 0.462560 0.483738 0.459968 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 8.8785 0.5322 0.5446 0.4945 0.5309 0.5277 8.8739 0.5349 8.8787 0.4999 0.5428 0.5060 8.8768 0.5447 8.8729 0.5239 8.8801 0.5438 8.8716 0.5427 0.5387 8.8710 0.5519 0.5452 8.8983 0.5374 0.5163 0.5400 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 -0.8785 0.4678 0.4554 0.5055 0.4691 0.4723 -0.8739 0.4651 -0.8787 0.5001 0.4572 0.4940 -0.8768 0.4553 -0.8729 0.4761 -0.8801 0.4562 -0.8716 0.4573 0.4613 -0.8710 0.4481 0.4548 -0.8983 0.4626 0.4837 0.4600 1.6905 0.8002 0.7775 0.7700 0.7987 0.7975 1.6961 0.7998 1.7097 0.7734 0.7759 0.7834 1.6974 0.7769 1.6887 0.7925 1.7006 0.7761 1.7017 0.8017 0.8063 1.6864 0.8076 0.8078 1.6955 0.7713 0.7892 0.7737 1.6905 0.8002 0.7775 0.7700 0.7987 0.7975 1.6961 0.7998 1.7097 0.7734 0.7759 0.7834 1.6974 0.7769 1.6887 0.7925 1.7006 0.7761 1.7017 0.8017 0.8063 1.6864 0.8076 0.8078 1.6955 0.7713 0.7892 0.7737 -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 0.6620 0.7750 0.1493 0.1342 0.5331 0.2337 0.6623 0.1320 0.6429 0.6780 0.7737 0.1178 0.5224 0.5929 0.2496 0.1869 0.7747 0.1330 0.6553 0.7698 0.7738 0.1174 0.7191 0.6872 0.7323 0.7118 0.2027 0.7677 0.5826 0 1 0 2 0 5 1 6 3 8 3 14 4 12 4 16 5 16 6 7 6 10 7 24 8 9 8 11 9 18 11 24 12 13 12 15 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.011170822 -686.872537955041 -1.55867 0.65073 -0.90794 -1.74700 0.62946 -1.11754 -0.38506 0.33347 -0.05159 1.44080 3.66222 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:-2.367,-1.312,-.5739;-2.5933,-.4029,-.2872;-3.1874,-1.7547,-.8064;2.1218,1.1868,.5939;.9952,-2.1402,.1123;-1.2286,-1.9465,.5494;-2.4572,1.2798,.2794;-1.8205,1.7248,-.3119;1.3188,1.7963,.8265;.6595,1.2903,1.4586;-3.218,1.8606,.3674;.8065,1.9973,-.0158;1.6872,-1.9444,-.5528;2.046,-2.7829,-.8546;3.1374,.2263,.162;2.7711,-.6508,-.0771;-.4541,-2.0739,1.1449;-.6626,-2.8032,1.7356;-.3702,.5534,2.1778;-1.2349,.8683,1.8738;-.3556,-.402,1.9818;-.0921,-.3756,-2.2408;-.9111,-.8337,-2.0091;.6215,-.9192,-1.8729;-.2325,1.9928,-1.2445;-.1376,2.6871,-1.9036;-.1387,1.1068,-1.7156;3.942,.1031,.6705; 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 635.5697968374 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 2.521e-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 0.031 sec Total time needed 0.038 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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