Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.1091,-.6264,.5544;-.7558,-1.1545,-.3845;.2874,.7488,.3013;-.3349,-.835,1.8435;1.4764,-1.2518,.4239;-1.1304,1.5994,.5052;1.9803,-1.2958,-.5749;4.8673,.6731,-2.6375;-2.0981,.0023,3.0081;-4.2234,.5388,-1.281;2.591,-1.3415,-1.6962;2.027,-1.5531,-2.4466;-2.085,1.8075,.6602;-2.3519,1.4145,1.5821;3.1282,-.5305,-1.926;-2.6247,1.3464,-.0893;-2.7005,.735,2.8336;-2.776,1.2475,3.6442;3.9599,.7712,-2.3377;3.9268,1.5764,-1.8156;-3.2683,.5915,-1.1874;-2.9093,-.2928,-1.3149;1.6007,-2.0612,.9322; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 661.5631604558 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 1.832e-02 Time for diagonalization 0.020 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.050 sec Total time needed 0.102 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 5 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.1091,-.6264,.5544;-.7558,-1.1545,-.3845;.2874,.7488,.3013;-.3349,-.835,1.8435;1.4764,-1.2518,.4239;-1.1304,1.5994,.5052;1.9803,-1.2958,-.5749;4.8673,.6731,-2.6375;-2.0981,.0023,3.0081;-4.2234,.5388,-1.281;2.591,-1.3415,-1.6962;2.027,-1.5531,-2.4466;-2.085,1.8075,.6602;-2.3519,1.4145,1.5821;3.1282,-.5305,-1.926;-2.6247,1.3464,-.0893;-2.7005,.735,2.8336;-2.776,1.2475,3.6442;3.9599,.7712,-2.3377;3.9268,1.5764,-1.8156;-3.2683,.5915,-1.1874;-2.9093,-.2928,-1.3149;1.6007,-2.0612,.9322; -782.04803007 661.56316046 -1443.61119053 -2388.69875583 945.08756531 -1559.38232673 777.33429666 2.00606397 45.999980255429 45.999980255429 91.999960510859 -49.269175184579 -4.186617424285 -53.455792608864 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -685.6185 -685.2553 -685.1278 -535.9666 -535.2354 -535.0665 -535.0401 -534.9058 -534.5640 -196.0226 -39.4213 -38.1817 -37.9547 -36.4385 -35.5941 -35.0645 -34.8894 -34.7987 -34.3808 -21.9403 -21.8325 -21.6992 -21.3144 -20.8970 -20.8626 -20.8352 -20.3987 -19.7477 -18.9855 -18.8055 -17.8879 -17.4460 -16.7369 -16.6329 -16.5489 -16.4871 -16.1539 -15.8635 -15.7686 -15.5200 -15.1261 -14.9574 -14.8359 -14.7896 -14.6304 -14.3354 -0.8994 -0.5904 -0.2464 0.1228 0.7558 1.6712 1.8172 1.9550 2.0610 3.9201 4.3776 4.4093 4.6221 5.3359 5.7423 5.8814 7.1159 7.9152 9.1046 9.9831 11.2883 16.7185 17.7650 17.9602 18.8415 18.8621 19.2880 19.5585 20.4859 20.6485 21.1303 21.8681 22.0093 22.0702 22.5392 22.7895 22.9379 23.0740 23.7938 24.4019 25.2167 26.0054 26.3912 26.6299 27.1326 27.5495 27.8224 28.0947 28.3091 28.6014 29.0940 29.2415 29.2898 29.4397 30.0666 30.4059 30.6191 31.1063 31.4191 31.7718 32.5468 32.9750 33.4134 34.2931 34.7941 35.3462 36.0661 37.8114 38.5890 41.7903 41.8320 42.1672 42.4066 43.1336 43.4499 43.7435 43.8156 43.8643 43.9033 43.9723 44.0857 44.3705 44.4253 44.5928 44.7982 45.2551 45.4333 45.6649 45.8033 46.0063 46.2226 47.1554 48.3470 48.3860 48.7607 49.0764 49.6956 52.7515 56.5073 60.7865 61.1711 61.3880 61.4947 62.7868 64.6091 64.9186 66.4027 67.3280 68.2856 68.5325 68.5638 69.1034 72.4879 73.5006 74.7651 77.0792 78.5148 84.5552 85.3118 85.4978 266.9869 683.4407 683.6197 687.0833 689.2344 692.8631 693.5700 886.5391 887.3232 895.7970 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 B F F F O H H H H H O H O H H H O H O H O H H 0.744429 -0.370685 -0.396818 -0.372603 -0.758848 0.519637 0.546445 0.462987 0.479353 0.471576 -0.872222 0.469306 -0.857246 0.513204 0.499989 0.516388 -0.834261 0.471678 -0.829033 0.460693 -0.831121 0.474637 0.492517 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2556 9.3707 9.3968 9.3726 8.7588 0.4804 0.4536 0.5370 0.5206 0.5284 8.8722 0.5307 8.8572 0.4868 0.5000 0.4836 8.8343 0.5283 8.8290 0.5393 8.8311 0.5254 0.5075 5.0000 9.0000 9.0000 9.0000 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 1.0000 0.7444 -0.3707 -0.3968 -0.3726 -0.7588 0.5196 0.5464 0.4630 0.4794 0.4716 -0.8722 0.4693 -0.8572 0.5132 0.5000 0.5164 -0.8343 0.4717 -0.8290 0.4607 -0.8311 0.4746 0.4925 3.5933 1.0417 1.0182 1.0386 1.8875 0.7536 0.7063 0.7689 0.7671 0.7626 1.7036 0.7651 1.7551 0.7604 0.7747 0.7566 1.7429 0.7626 1.7256 0.7710 1.7404 0.7667 0.7424 3.5933 1.0417 1.0182 1.0386 1.8875 0.7536 0.7063 0.7689 0.7671 0.7626 1.7036 0.7651 1.7551 0.7604 0.7747 0.7566 1.7429 0.7626 1.7256 0.7710 1.7404 0.7667 0.7424 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9871 0.8400 0.9678 0.7176 0.1341 0.3994 0.7308 0.6146 0.2966 0.7679 0.7310 0.7595 0.7609 0.5946 0.5272 0.5362 0.2296 0.1761 0.2182 0.7599 0.7697 0.7442 0 1 0 2 0 3 0 4 2 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007530833 -781.984207807758 0.86039 -0.59799 0.26240 4.47235 -4.09972 0.37262 -5.13281 4.70488 -0.42793 0.62516 1.58903 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.1084,-.6272,.554;-.7576,-1.1556,-.3835;.2867,.748,.2999;-.3339,-.8348,1.8439;1.4755,-1.2531,.4227;-1.1302,1.5984,.5037;1.9796,-1.2988,-.5755;4.8694,.6723,-2.6359;-2.0985,.0032,3.0082;-4.2245,.5371,-1.2789;2.5906,-1.3396,-1.6973;2.0264,-1.55,-2.4481;-2.0846,1.8071,.6593;-2.3499,1.4154,1.5821;3.1257,-.5268,-1.9249;-2.6254,1.3445,-.0885;-2.7002,.7365,2.8334;-2.7751,1.2493,3.6439;3.9616,.7713,-2.3372;3.9288,1.5765,-1.8148;-3.2689,.591,-1.1876;-2.909,-.2931,-1.3155;1.6008,-2.0622,.9335; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 661.5469074598 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 1.836e-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 0.061 sec Total time needed 0.068 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 5 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.1084,-.6272,.554;-.7576,-1.1556,-.3835;.2867,.748,.2999;-.3339,-.8348,1.8439;1.4755,-1.2531,.4227;-1.1302,1.5984,.5037;1.9796,-1.2988,-.5755;4.8694,.6723,-2.6359;-2.0985,.0032,3.0082;-4.2245,.5371,-1.2789;2.5906,-1.3396,-1.6973;2.0264,-1.55,-2.4481;-2.0846,1.8071,.6593;-2.3499,1.4154,1.5821;3.1257,-.5268,-1.9249;-2.6254,1.3445,-.0885;-2.7002,.7365,2.8334;-2.7751,1.2493,3.6439;3.9616,.7713,-2.3372;3.9288,1.5765,-1.8148;-3.2689,.591,-1.1876;-2.909,-.2931,-1.3155;1.6008,-2.0622,.9335; -782.04803641 661.54690746 -1443.59494387 -2388.66582439 945.07088052 -1559.37834363 777.33030722 2.00606914 45.999981163140 45.999981163140 91.999962326280 -49.268635901560 -4.186584630252 -53.455220531812 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -685.6211 -685.2570 -685.1309 -535.9646 -535.2391 -535.0680 -535.0407 -534.9021 -534.5627 -196.0257 -39.4234 -38.1837 -37.9576 -36.4371 -35.5903 -35.0640 -34.8882 -34.7955 -34.3773 -21.9389 -21.8306 -21.6975 -21.3111 -20.8947 -20.8601 -20.8354 -20.3957 -19.7486 -18.9876 -18.8069 -17.8874 -17.4454 -16.7375 -16.6322 -16.5488 -16.4884 -16.1540 -15.8657 -15.7700 -15.5213 -15.1286 -14.9564 -14.8372 -14.7890 -14.6299 -14.3334 -0.9012 -0.5906 -0.2485 0.1149 0.7509 1.6712 1.8151 1.9524 2.0607 3.9184 4.3735 4.4077 4.6236 5.3343 5.7506 5.8806 7.1072 7.9150 9.1003 9.9826 11.2851 16.7153 17.7628 17.9606 18.8368 18.8574 19.2876 19.5571 20.4852 20.6465 21.1338 21.8635 22.0055 22.0695 22.5382 22.7890 22.9404 23.0746 23.7965 24.3949 25.2156 25.9947 26.3903 26.6292 27.1305 27.5461 27.8198 28.0926 28.3076 28.5979 29.0951 29.2426 29.2927 29.4406 30.0605 30.4053 30.6189 31.1039 31.4187 31.7689 32.5399 32.9716 33.4153 34.2890 34.7911 35.3453 36.0667 37.8145 38.5940 41.7906 41.8282 42.1659 42.4067 43.1350 43.4487 43.7467 43.8151 43.8611 43.9010 43.9706 44.0814 44.3708 44.4276 44.5937 44.8003 45.2530 45.4351 45.6642 45.8036 46.0081 46.2215 47.1541 48.3490 48.3890 48.7670 49.0879 49.6894 52.7476 56.5033 60.7572 61.1630 61.3854 61.4923 62.7820 64.6055 64.9175 66.3970 67.3330 68.2800 68.5260 68.5582 69.0850 72.5083 73.5062 74.7634 77.0756 78.5120 84.5479 85.3080 85.4965 266.9837 683.4406 683.6176 687.0872 689.2449 692.8710 693.5668 886.5355 887.3182 895.7927 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 B F F F O H H H H H O H O H H H O H O H O H H 0.744580 -0.370615 -0.396870 -0.372615 -0.758799 0.519616 0.546328 0.463038 0.479312 0.471549 -0.872198 0.469218 -0.857192 0.513096 0.499960 0.516256 -0.834199 0.471685 -0.828987 0.460611 -0.830943 0.474600 0.492570 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2554 9.3706 9.3969 9.3726 8.7588 0.4804 0.4537 0.5370 0.5207 0.5285 8.8722 0.5308 8.8572 0.4869 0.5000 0.4837 8.8342 0.5283 8.8290 0.5394 8.8309 0.5254 0.5074 5.0000 9.0000 9.0000 9.0000 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 1.0000 0.7446 -0.3706 -0.3969 -0.3726 -0.7588 0.5196 0.5463 0.4630 0.4793 0.4715 -0.8722 0.4692 -0.8572 0.5131 0.5000 0.5163 -0.8342 0.4717 -0.8290 0.4606 -0.8309 0.4746 0.4926 3.5931 1.0418 1.0182 1.0386 1.8875 0.7536 0.7064 0.7688 0.7671 0.7626 1.7035 0.7651 1.7551 0.7605 0.7747 0.7567 1.7430 0.7626 1.7256 0.7710 1.7406 0.7667 0.7424 3.5931 1.0418 1.0182 1.0386 1.8875 0.7536 0.7064 0.7688 0.7671 0.7626 1.7035 0.7651 1.7551 0.7605 0.7747 0.7567 1.7430 0.7626 1.7256 0.7710 1.7406 0.7667 0.7424 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.9872 0.8398 0.9678 0.7175 0.1342 0.3997 0.7307 0.6145 0.2964 0.7678 0.7311 0.7595 0.7610 0.5946 0.5273 0.5361 0.2296 0.1761 0.2184 0.7599 0.7698 0.7442 0 1 0 2 0 3 0 4 2 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007530840 -781.984211317587 0.86522 -0.60216 0.26305 4.47626 -4.10548 0.37078 -5.12679 4.70594 -0.42085 0.61951 1.57466 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.1084,-.6272,.554;-.7576,-1.1556,-.3835;.2867,.748,.2999;-.3339,-.8348,1.8439;1.4755,-1.2531,.4227;-1.1302,1.5984,.5037;1.9796,-1.2988,-.5755;4.8694,.6723,-2.6359;-2.0985,.0032,3.0082;-4.2245,.5371,-1.2789;2.5906,-1.3396,-1.6973;2.0264,-1.55,-2.4481;-2.0846,1.8071,.6593;-2.3499,1.4154,1.5821;3.1257,-.5268,-1.9249;-2.6254,1.3445,-.0885;-2.7002,.7365,2.8334;-2.7751,1.2493,3.6439;3.9616,.7713,-2.3372;3.9288,1.5765,-1.8148;-3.2689,.591,-1.1876;-2.909,-.2931,-1.3155;1.6008,-2.0622,.9335; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 661.5469074598 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 1.836e-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 0.027 sec Total time needed 0.041 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 5 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.1084,-.6272,.554;-.7576,-1.1556,-.3835;.2867,.748,.2999;-.3339,-.8348,1.8439;1.4755,-1.2531,.4227;-1.1302,1.5984,.5037;1.9796,-1.2988,-.5755;4.8694,.6723,-2.6359;-2.0985,.0032,3.0082;-4.2245,.5371,-1.2789;2.5906,-1.3396,-1.6973;2.0264,-1.55,-2.4481;-2.0846,1.8071,.6593;-2.3499,1.4154,1.5821;3.1257,-.5268,-1.9249;-2.6254,1.3445,-.0885;-2.7002,.7365,2.8334;-2.7751,1.2493,3.6439;3.9616,.7713,-2.3372;3.9288,1.5765,-1.8148;-3.2689,.591,-1.1876;-2.909,-.2931,-1.3155;1.6008,-2.0622,.9335; -782.04804838 661.54690746 -1443.59495584 -2388.66658108 945.07162524 -1559.37911871 777.33107032 2.00606817 45.999981162918 45.999981162918 91.999962325836 -49.268657859657 -4.186585414368 -53.455243274025 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -685.6207 -685.2571 -685.1305 -535.9652 -535.2428 -535.0681 -535.0433 -534.9022 -534.5636 -196.0258 -39.4234 -38.1836 -37.9575 -36.4373 -35.5911 -35.0644 -34.8886 -34.7960 -34.3776 -21.9392 -21.8308 -21.6982 -21.3116 -20.8947 -20.8606 -20.8356 -20.3959 -19.7488 -18.9876 -18.8069 -17.8876 -17.4456 -16.7377 -16.6325 -16.5492 -16.4884 -16.1542 -15.8658 -15.7700 -15.5215 -15.1285 -14.9569 -14.8373 -14.7898 -14.6304 -14.3337 -0.9014 -0.5907 -0.2486 0.1146 0.7508 1.6711 1.8148 1.9524 2.0606 3.9183 4.3734 4.4076 4.6235 5.3341 5.7505 5.8804 7.1069 7.9146 9.1002 9.9825 11.2851 16.7152 17.7627 17.9604 18.8366 18.8573 19.2875 19.5569 20.4850 20.6464 21.1337 21.8632 22.0053 22.0693 22.5380 22.7886 22.9402 23.0745 23.7963 24.3946 25.2153 25.9944 26.3900 26.6291 27.1304 27.5458 27.8196 28.0922 28.3074 28.5978 29.0950 29.2424 29.2926 29.4405 30.0604 30.4052 30.6189 31.1038 31.4187 31.7687 32.5398 32.9715 33.4152 34.2890 34.7911 35.3452 36.0665 37.8143 38.5938 41.7904 41.8281 42.1657 42.4066 43.1347 43.4484 43.7463 43.8149 43.8610 43.9009 43.9701 44.0810 44.3705 44.4273 44.5934 44.8000 45.2530 45.4348 45.6640 45.8032 46.0076 46.2213 47.1538 48.3489 48.3884 48.7668 49.0875 49.6893 52.7474 56.5028 60.7568 61.1625 61.3853 61.4920 62.7818 64.6054 64.9174 66.3968 67.3328 68.2797 68.5257 68.5580 69.0845 72.5082 73.5061 74.7632 77.0751 78.5114 84.5479 85.3080 85.4965 266.9835 683.4396 683.6167 687.0861 689.2432 692.8704 693.5653 886.5358 887.3183 895.7929 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 B F F F O H H H H H O H O H H H O H O H O H H 0.744589 -0.370609 -0.396864 -0.372613 -0.758854 0.519619 0.546339 0.463042 0.479313 0.471562 -0.872194 0.469219 -0.857199 0.513099 0.499962 0.516262 -0.834200 0.471685 -0.828999 0.460616 -0.830977 0.474615 0.492588 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2554 9.3706 9.3969 9.3726 8.7589 0.4804 0.4537 0.5370 0.5207 0.5284 8.8722 0.5308 8.8572 0.4869 0.5000 0.4837 8.8342 0.5283 8.8290 0.5394 8.8310 0.5254 0.5074 5.0000 9.0000 9.0000 9.0000 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 1.0000 0.7446 -0.3706 -0.3969 -0.3726 -0.7589 0.5196 0.5463 0.4630 0.4793 0.4716 -0.8722 0.4692 -0.8572 0.5131 0.5000 0.5163 -0.8342 0.4717 -0.8290 0.4606 -0.8310 0.4746 0.4926 3.5931 1.0418 1.0182 1.0386 1.8874 0.7536 0.7064 0.7688 0.7671 0.7626 1.7035 0.7651 1.7550 0.7605 0.7747 0.7567 1.7430 0.7626 1.7256 0.7710 1.7406 0.7667 0.7424 3.5931 1.0418 1.0182 1.0386 1.8874 0.7536 0.7064 0.7688 0.7671 0.7626 1.7035 0.7651 1.7550 0.7605 0.7747 0.7567 1.7430 0.7626 1.7256 0.7710 1.7406 0.7667 0.7424 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9872 0.8398 0.9678 0.7174 0.1342 0.3997 0.7307 0.6145 0.2965 0.7678 0.7311 0.7595 0.7610 0.5946 0.5273 0.5361 0.2296 0.1761 0.2184 0.7599 0.7698 0.7442 0 1 0 2 0 3 0 4 2 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007530840 -781.984223290384 0.86522 -0.60219 0.26303 4.47626 -4.10551 0.37076 -5.12679 4.70593 -0.42086 0.61949 1.57461