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:.0656,-.1843,-.4995;-.5413,-1.0482,.3866;-.8877,.2816,-1.4436;.6624,.8722,.1543;1.1326,-.9123,-1.2688;-2.297,.8315,-.8257;2.2305,-.6471,-1.1408;4.1925,-2.1988,1.563;-.7619,2.6634,1.1291;-4.3118,-1.33,1.1691;3.4383,-.3638,-.9797;3.5682,.5754,-.8092;-2.9818,1.1488,-.1835;-2.5345,1.8871,.3784;3.892,-.874,-.2484;-3.2485,.3507,.4133;-1.6977,2.8899,1.0896;-1.946,3.2617,1.9402;4.6474,-1.6223,.9431;5.5096,-2.015,.7808;-3.5158,-.8053,1.2967;-2.7693,-1.413,1.3425;.8963,-1.2332,-2.1463; 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 656.7475679830 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 1.887e-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 0.087 sec Total time needed 0.115 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:.0656,-.1843,-.4995;-.5413,-1.0482,.3866;-.8877,.2816,-1.4436;.6624,.8722,.1543;1.1326,-.9123,-1.2688;-2.297,.8315,-.8257;2.2305,-.6471,-1.1408;4.1925,-2.1988,1.563;-.7619,2.6634,1.1291;-4.3118,-1.33,1.1691;3.4383,-.3638,-.9797;3.5682,.5754,-.8092;-2.9818,1.1488,-.1835;-2.5345,1.8871,.3784;3.892,-.874,-.2484;-3.2485,.3507,.4133;-1.6977,2.8899,1.0896;-1.946,3.2617,1.9402;4.6474,-1.6223,.9431;5.5096,-2.015,.7808;-3.5158,-.8053,1.2967;-2.7693,-1.413,1.3425;.8963,-1.2332,-2.1463; -782.04661660 656.74756798 -1438.79418458 -2379.20025595 940.40607137 -1559.37571059 777.32909399 2.00606889 46.000018235093 46.000018235093 92.000036470186 -49.269363015127 -4.186456998937 -53.455820014065 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 -685.6265 -685.1492 -685.0013 -535.9267 -535.0685 -535.0658 -535.0064 -534.9643 -534.6030 -195.9512 -39.3397 -38.1344 -37.8380 -36.4119 -35.5706 -35.0317 -34.8427 -34.7646 -34.4093 -21.9222 -21.8231 -21.5965 -21.2978 -20.9467 -20.8506 -20.7717 -20.4278 -19.7132 -18.9249 -18.7282 -17.8592 -17.4373 -16.7330 -16.6481 -16.4907 -16.2235 -16.1594 -15.7886 -15.6831 -15.5538 -15.0574 -14.8801 -14.8303 -14.7056 -14.5957 -14.3714 -0.9026 -0.5920 -0.2771 0.1585 0.7574 1.7097 1.8617 1.8979 2.0200 3.9934 4.0961 4.4744 4.6876 5.4405 5.7116 5.9229 7.0306 8.0773 9.1762 10.1733 11.3831 16.5220 17.6646 17.9551 18.7113 19.0848 19.3217 19.5355 20.2626 20.7783 21.1319 21.8724 22.0024 22.0482 22.5315 22.7436 22.9135 23.0510 23.6511 24.6495 25.0186 25.7896 26.3600 27.0931 27.1463 27.2126 27.7480 28.0687 28.4184 28.7381 28.9751 29.0144 29.4253 29.8950 30.1213 30.6428 31.1631 31.2680 31.5333 32.0739 32.4224 33.0763 33.5699 34.1987 34.4376 35.1785 35.9983 36.8038 38.3898 41.4373 41.7901 41.8855 42.3576 43.1719 43.5188 43.6865 43.7423 43.8558 43.9586 43.9777 44.3150 44.3904 44.4986 44.6269 45.2413 45.4426 45.6172 45.8318 46.1893 46.2262 46.7903 47.0144 47.7790 48.4664 48.7556 49.0050 49.5916 52.4613 56.6208 58.8752 61.1484 61.3154 61.4349 63.4808 64.5246 64.8484 66.6629 67.6019 68.2272 68.4612 68.6646 70.1142 72.4200 73.8656 74.4714 77.5057 78.5516 84.2905 85.3880 85.4691 266.9669 683.4461 683.6310 686.8927 689.3007 692.7776 693.7072 886.2960 887.3062 895.6108 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 0.751639 -0.364713 -0.408677 -0.375069 -0.766445 0.519569 0.548009 0.460982 0.475284 0.471414 -0.865507 0.472713 -0.855425 0.516456 0.500585 0.513100 -0.832467 0.470477 -0.829438 0.463487 -0.830983 0.475779 0.489231 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 4.2484 9.3647 9.4087 9.3751 8.7664 0.4804 0.4520 0.5390 0.5247 0.5286 8.8655 0.5273 8.8554 0.4835 0.4994 0.4869 8.8325 0.5295 8.8294 0.5365 8.8310 0.5242 0.5108 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 0.7516 -0.3647 -0.4087 -0.3751 -0.7664 0.5196 0.5480 0.4610 0.4753 0.4714 -0.8655 0.4727 -0.8554 0.5165 0.5006 0.5131 -0.8325 0.4705 -0.8294 0.4635 -0.8310 0.4758 0.4892 3.5825 1.0492 1.0052 1.0323 1.8714 0.7534 0.7035 0.7708 0.7671 0.7625 1.7165 0.7629 1.7583 0.7565 0.7742 0.7614 1.7379 0.7636 1.7255 0.7685 1.7435 0.7666 0.7473 3.5825 1.0492 1.0052 1.0323 1.8714 0.7534 0.7035 0.7708 0.7671 0.7625 1.7165 0.7629 1.7583 0.7565 0.7742 0.7614 1.7379 0.7636 1.7255 0.7685 1.7435 0.7666 0.7473 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9953 0.8215 0.9696 0.7219 0.1366 0.3787 0.7324 0.6120 0.3154 0.7694 0.7410 0.7599 0.7574 0.5934 0.5395 0.5348 0.2156 0.1769 0.2225 0.7607 0.7674 0.7423 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 -0.007462946 -781.983357371931 2.70135 -1.97972 0.72163 -0.34484 -0.54847 -0.89331 4.78234 -3.60027 1.18207 1.64804 4.18898 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:.0646,-.1843,-.4998;-.5419,-1.0487,.3853;-.888,.2824,-1.4433;.6623,.8726,.1539;1.1324,-.9124,-1.2692;-2.2959,.8305,-.8253;2.2294,-.6454,-1.1404;4.1911,-2.1982,1.5625;-.7618,2.6649,1.1285;-4.3092,-1.3308,1.1704;3.4377,-.3646,-.9789;3.568,.5748,-.8101;-2.982,1.1482,-.1846;-2.534,1.8871,.3765;3.8914,-.8741,-.2472;-3.2482,.3511,.4142;-1.698,2.8887,1.09;-1.9473,3.2602,1.9406;4.6471,-1.6227,.9435;5.5084,-2.0166,.7818;-3.514,-.8048,1.2973;-2.7666,-1.4113,1.3423;.8965,-1.2313,-2.1469; 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 656.8314419742 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 1.884e-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 0.020 sec Total time needed 0.027 sec 1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 163.80260959999998 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:.0646,-.1843,-.4998;-.5419,-1.0487,.3853;-.888,.2824,-1.4433;.6623,.8726,.1539;1.1324,-.9124,-1.2692;-2.2959,.8305,-.8253;2.2294,-.6454,-1.1404;4.1911,-2.1982,1.5625;-.7618,2.6649,1.1285;-4.3092,-1.3308,1.1704;3.4377,-.3646,-.9789;3.568,.5748,-.8101;-2.982,1.1482,-.1846;-2.534,1.8871,.3765;3.8914,-.8741,-.2472;-3.2482,.3511,.4142;-1.698,2.8887,1.09;-1.9473,3.2602,1.9406;4.6471,-1.6227,.9435;5.5084,-2.0166,.7818;-3.514,-.8048,1.2973;-2.7666,-1.4113,1.3423;.8965,-1.2313,-2.1469; -782.04664836 656.83144197 -1438.87809034 -2379.35959154 940.48150120 -1559.37884273 777.33219437 2.00606492 46.000019237488 46.000019237488 92.000038474976 -49.269777482630 -4.186522859293 -53.456300341923 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 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-17.4376 -16.7362 -16.6506 -16.4936 -16.2258 -16.1590 -15.7930 -15.6859 -15.5553 -15.0629 -14.8806 -14.8315 -14.7059 -14.5976 -14.3725 -0.9027 -0.5887 -0.2774 0.1630 0.7601 1.7112 1.8626 1.9002 2.0258 3.9928 4.0985 4.4735 4.6855 5.4412 5.7154 5.9243 7.0379 8.0667 9.1816 10.1728 11.3786 16.5179 17.6673 17.9477 18.7115 19.0844 19.3207 19.5356 20.2644 20.7816 21.1313 21.8708 21.9976 22.0504 22.5327 22.7463 22.9137 23.0497 23.6545 24.6539 25.0143 25.7909 26.3619 27.0952 27.1496 27.2141 27.7486 28.0663 28.4206 28.7393 28.9712 29.0124 29.4232 29.8971 30.1207 30.6414 31.1640 31.2659 31.5314 32.0811 32.4217 33.0762 33.5745 34.1987 34.4353 35.1754 35.9934 36.8017 38.3993 41.4411 41.7861 41.8810 42.3582 43.1724 43.5227 43.6869 43.7438 43.8537 43.9599 43.9767 44.3153 44.3871 44.4956 44.6282 45.2350 45.4408 45.6180 45.8329 46.1843 46.2328 46.7938 47.0148 47.7769 48.4665 48.7635 49.0020 49.5920 52.4532 56.5978 58.8858 61.1503 61.3166 61.4526 63.4796 64.5373 64.8631 66.6660 67.6243 68.2285 68.4846 68.6672 70.1220 72.4306 73.8933 74.4803 77.4935 78.5583 84.3029 85.3723 85.4749 266.9633 683.4516 683.6372 686.8942 689.3044 692.7887 693.7201 886.3058 887.2959 895.6122 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 0.751650 -0.364260 -0.408204 -0.375576 -0.766644 0.519577 0.548056 0.460939 0.475353 0.471456 -0.865606 0.472640 -0.855568 0.516439 0.500638 0.513076 -0.832581 0.470550 -0.829383 0.463512 -0.831005 0.475784 0.489156 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 4.2484 9.3643 9.4082 9.3756 8.7666 0.4804 0.4519 0.5391 0.5246 0.5285 8.8656 0.5274 8.8556 0.4836 0.4994 0.4869 8.8326 0.5294 8.8294 0.5365 8.8310 0.5242 0.5108 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 0.7516 -0.3643 -0.4082 -0.3756 -0.7666 0.5196 0.5481 0.4609 0.4754 0.4715 -0.8656 0.4726 -0.8556 0.5164 0.5006 0.5131 -0.8326 0.4706 -0.8294 0.4635 -0.8310 0.4758 0.4892 3.5825 1.0499 1.0059 1.0316 1.8711 0.7533 0.7035 0.7708 0.7671 0.7625 1.7163 0.7630 1.7582 0.7564 0.7741 0.7614 1.7377 0.7636 1.7256 0.7684 1.7435 0.7666 0.7474 3.5825 1.0499 1.0059 1.0316 1.8711 0.7533 0.7035 0.7708 0.7671 0.7625 1.7163 0.7630 1.7582 0.7564 0.7741 0.7614 1.7377 0.7636 1.7256 0.7684 1.7435 0.7666 0.7474 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.9958 0.8219 0.9689 0.7215 0.1368 0.3788 0.7324 0.6118 0.3153 0.7695 0.7410 0.7598 0.7574 0.5933 0.5396 0.5347 0.2154 0.1769 0.2225 0.7606 0.7674 0.7422 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 -0.007465061 -781.983366446078 2.70587 -1.98401 0.72187 -0.34229 -0.54755 -0.88984 4.78577 -3.60280 1.18297 1.64692 4.18613 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:.0633,-.1836,-.5006;-.5428,-1.0489,.3824;-.8879,.2859,-1.4424;.6636,.873,.1535;1.1312,-.913,-1.2712;-2.2928,.8304,-.8256;2.2282,-.6475,-1.1415;4.1859,-2.1971,1.562;-.7619,2.6685,1.1271;-4.3021,-1.3325,1.175;3.4357,-.3647,-.9763;3.5645,.5753,-.8094;-2.9819,1.1467,-.1869;-2.5324,1.8839,.3763;3.8916,-.8735,-.2453;-3.2474,.3487,.4121;-1.6993,2.8863,1.0901;-1.9509,3.257,1.9406;4.6454,-1.6234,.9446;5.5048,-2.0209,.7841;-3.5089,-.8028,1.2995;-2.7592,-1.4063,1.3435;.8955,-1.2264,-2.1504; 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 657.0405780075 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 1.886e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.028 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:.0633,-.1836,-.5006;-.5428,-1.0489,.3824;-.8879,.2859,-1.4424;.6636,.873,.1535;1.1312,-.913,-1.2712;-2.2928,.8304,-.8256;2.2282,-.6475,-1.1415;4.1859,-2.1971,1.562;-.7619,2.6685,1.1271;-4.3021,-1.3325,1.175;3.4357,-.3647,-.9763;3.5645,.5753,-.8094;-2.9819,1.1467,-.1869;-2.5324,1.8839,.3763;3.8916,-.8735,-.2453;-3.2474,.3487,.4121;-1.6993,2.8863,1.0901;-1.9509,3.257,1.9406;4.6454,-1.6234,.9446;5.5048,-2.0209,.7841;-3.5089,-.8028,1.2995;-2.7592,-1.4063,1.3435;.8955,-1.2264,-2.1504; -782.04669219 657.04057801 -1439.08727020 -2379.76446021 940.67719001 -1559.38211576 777.33542357 2.00606079 46.000021652604 46.000021652604 92.000043305208 -49.270133173840 -4.186622628275 -53.456755802115 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 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-17.4373 -16.7431 -16.6545 -16.5004 -16.2312 -16.1571 -15.8013 -15.6919 -15.5579 -15.0751 -14.8788 -14.8362 -14.7083 -14.6002 -14.3744 -0.9034 -0.5848 -0.2786 0.1664 0.7640 1.7143 1.8631 1.9030 2.0308 3.9889 4.1027 4.4700 4.6859 5.4384 5.7235 5.9283 7.0350 8.0466 9.1926 10.1608 11.3670 16.5064 17.6645 17.9256 18.7146 19.0835 19.3225 19.5400 20.2703 20.7904 21.1230 21.8662 21.9871 22.0501 22.5359 22.7453 22.9108 23.0517 23.6528 24.6600 25.0088 25.7904 26.3627 27.0858 27.1527 27.2158 27.7506 28.0713 28.4262 28.7406 28.9661 29.0011 29.4245 29.8960 30.1200 30.6458 31.1710 31.2598 31.5287 32.0822 32.4142 33.0781 33.5747 34.1940 34.4314 35.1595 35.9779 36.8032 38.4170 41.4492 41.7756 41.8711 42.3650 43.1794 43.5220 43.6908 43.7477 43.8492 43.9558 43.9721 44.3180 44.3825 44.4930 44.6283 45.2278 45.4411 45.6209 45.8392 46.1769 46.2375 46.7906 47.0196 47.7715 48.4683 48.7801 49.0010 49.5896 52.4402 56.5457 58.8914 61.1505 61.3201 61.4693 63.4741 64.5528 64.8893 66.6660 67.6626 68.2270 68.5067 68.6730 70.1086 72.4530 73.9411 74.5088 77.4626 78.5655 84.3239 85.3370 85.4885 266.9532 683.4601 683.6405 686.9070 689.3067 692.8223 693.7163 886.3232 887.2778 895.6121 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 0.751807 -0.363366 -0.407301 -0.376410 -0.767148 0.519514 0.548062 0.460888 0.475467 0.471524 -0.865988 0.472629 -0.855665 0.516215 0.500755 0.512835 -0.832599 0.470676 -0.829309 0.463568 -0.830951 0.475794 0.489001 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 4.2482 9.3634 9.4073 9.3764 8.7671 0.4805 0.4519 0.5391 0.5245 0.5285 8.8660 0.5274 8.8557 0.4838 0.4992 0.4872 8.8326 0.5293 8.8293 0.5364 8.8310 0.5242 0.5110 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 0.7518 -0.3634 -0.4073 -0.3764 -0.7671 0.5195 0.5481 0.4609 0.4755 0.4715 -0.8660 0.4726 -0.8557 0.5162 0.5008 0.5128 -0.8326 0.4707 -0.8293 0.4636 -0.8310 0.4758 0.4890 3.5822 1.0511 1.0070 1.0305 1.8705 0.7532 0.7035 0.7708 0.7670 0.7624 1.7157 0.7630 1.7582 0.7564 0.7740 0.7615 1.7376 0.7635 1.7257 0.7684 1.7436 0.7667 0.7475 3.5822 1.0511 1.0070 1.0305 1.8705 0.7532 0.7035 0.7708 0.7670 0.7624 1.7157 0.7630 1.7582 0.7564 0.7740 0.7615 1.7376 0.7635 1.7257 0.7684 1.7436 0.7667 0.7475 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.9966 0.8227 0.9680 0.7203 0.1371 0.3792 0.7326 0.6115 0.3149 0.7695 0.7409 0.7598 0.7574 0.5930 0.5397 0.5345 0.2154 0.1770 0.2228 0.7605 0.7673 0.7420 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 -0.007470362 -781.983365119613 2.70933 -1.98789 0.72143 -0.34864 -0.54218 -0.89082 4.79132 -3.60800 1.18332 1.64750 4.18762 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:.0636,-.1835,-.501;-.5424,-1.0486,.3824;-.8878,.286,-1.4429;.6635,.873,.1534;1.1312,-.9129,-1.2719;-2.293,.8292,-.8259;2.2278,-.6465,-1.1413;4.1842,-2.1973,1.5628;-.7625,2.6676,1.1275;-4.2997,-1.3329,1.1761;3.4356,-.3648,-.9763;3.5647,.575,-.8091;-2.9819,1.1465,-.1874;-2.5335,1.886,.3736;3.8903,-.8737,-.2447;-3.2466,.35,.414;-1.6999,2.8859,1.0899;-1.9518,3.2554,1.9407;4.6443,-1.6239,.945;5.5037,-2.022,.7843;-3.5068,-.8028,1.3003;-2.7564,-1.4058,1.3441;.8957,-1.2247,-2.1522; 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 657.0745214204 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 1.885e-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 0.017 sec Total time needed 0.037 sec 1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 163.80260959999998 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:.0636,-.1835,-.501;-.5424,-1.0486,.3824;-.8878,.286,-1.4429;.6635,.873,.1534;1.1312,-.9129,-1.2719;-2.293,.8292,-.8259;2.2278,-.6465,-1.1413;4.1842,-2.1973,1.5628;-.7625,2.6676,1.1275;-4.2997,-1.3329,1.1761;3.4356,-.3648,-.9763;3.5647,.575,-.8091;-2.9819,1.1465,-.1874;-2.5335,1.886,.3736;3.8903,-.8737,-.2447;-3.2466,.35,.414;-1.6999,2.8859,1.0899;-1.9518,3.2554,1.9407;4.6443,-1.6239,.945;5.5037,-2.022,.7843;-3.5068,-.8028,1.3003;-2.7564,-1.4058,1.3441;.8957,-1.2247,-2.1522; -782.04668496 657.07452142 -1439.12120638 -2379.83316055 940.71195416 -1559.38010656 777.33342160 2.00606337 46.000022309879 46.000022309879 92.000044619759 -49.269943265635 -4.186610798922 -53.456554064557 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 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-16.7444 -16.6545 -16.5013 -16.2329 -16.1545 -15.8017 -15.6935 -15.5582 -15.0763 -14.8794 -14.8344 -14.7092 -14.6001 -14.3716 -0.9039 -0.5864 -0.2783 0.1635 0.7624 1.7146 1.8619 1.9031 2.0277 3.9908 4.1013 4.4694 4.6845 5.4402 5.7233 5.9291 7.0383 8.0457 9.1897 10.1610 11.3679 16.5102 17.6677 17.9268 18.7140 19.0839 19.3195 19.5363 20.2689 20.7907 21.1232 21.8655 21.9871 22.0496 22.5345 22.7401 22.9072 23.0496 23.6531 24.6595 25.0069 25.7878 26.3614 27.0894 27.1521 27.2145 27.7488 28.0621 28.4259 28.7429 28.9645 29.0018 29.4250 29.8965 30.1208 30.6447 31.1696 31.2577 31.5291 32.0831 32.4162 33.0805 33.5770 34.1993 34.4329 35.1580 35.9736 36.8029 38.4150 41.4468 41.7750 41.8721 42.3667 43.1793 43.5241 43.6887 43.7471 43.8501 43.9597 43.9726 44.3173 44.3865 44.4955 44.6294 45.2282 45.4383 45.6228 45.8402 46.1775 46.2387 46.7907 47.0196 47.7732 48.4683 48.7788 48.9981 49.5889 52.4373 56.5500 58.8787 61.1493 61.3169 61.4581 63.4771 64.5554 64.8856 66.6685 67.6641 68.2244 68.4905 68.6714 70.1042 72.4540 73.9451 74.5129 77.4597 78.5651 84.3207 85.3424 85.4820 266.9503 683.4615 683.6403 686.8993 689.3108 692.8196 693.7251 886.3156 887.2793 895.6087 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 0.751814 -0.363460 -0.407451 -0.376235 -0.767078 0.519532 0.548037 0.460895 0.475521 0.471532 -0.865957 0.472592 -0.855638 0.516222 0.500726 0.512860 -0.832706 0.470671 -0.829323 0.463598 -0.831033 0.475816 0.489068 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 4.2482 9.3635 9.4075 9.3762 8.7671 0.4805 0.4520 0.5391 0.5245 0.5285 8.8660 0.5274 8.8556 0.4838 0.4993 0.4871 8.8327 0.5293 8.8293 0.5364 8.8310 0.5242 0.5109 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 0.7518 -0.3635 -0.4075 -0.3762 -0.7671 0.5195 0.5480 0.4609 0.4755 0.4715 -0.8660 0.4726 -0.8556 0.5162 0.5007 0.5129 -0.8327 0.4707 -0.8293 0.4636 -0.8310 0.4758 0.4891 3.5822 1.0510 1.0068 1.0308 1.8706 0.7532 0.7035 0.7708 0.7669 0.7624 1.7157 0.7630 1.7583 0.7564 0.7740 0.7614 1.7375 0.7635 1.7257 0.7684 1.7435 0.7667 0.7474 3.5822 1.0510 1.0068 1.0308 1.8706 0.7532 0.7035 0.7708 0.7669 0.7624 1.7157 0.7630 1.7583 0.7564 0.7740 0.7614 1.7375 0.7635 1.7257 0.7684 1.7435 0.7667 0.7474 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9964 0.8225 0.9682 0.7204 0.1371 0.3793 0.7325 0.6115 0.3149 0.7695 0.7409 0.7598 0.7574 0.5930 0.5398 0.5346 0.2153 0.1770 0.2228 0.7605 0.7673 0.7419 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 -0.007471283 -781.983340022875 2.70684 -1.98633 0.72051 -0.34791 -0.54094 -0.88885 4.79438 -3.61012 1.18427 1.64672 4.18562 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:.0642,-.183,-.5018;-.5416,-1.0477,.3827;-.8878,.2855,-1.4442;.6635,.8734,.1522;1.1311,-.9126,-1.2727;-2.2933,.8308,-.8275;2.2274,-.6458,-1.1412;4.1818,-2.1985,1.5633;-.763,2.6681,1.1274;-4.2974,-1.3334,1.1782;3.4356,-.3647,-.9765;3.5646,.5749,-.8081;-2.9816,1.1464,-.1874;-2.5337,1.884,.376;3.8895,-.8742,-.2448;-3.2459,.348,.4114;-1.7007,2.8861,1.09;-1.9521,3.2562,1.9404;4.6421,-1.6245,.9457;5.502,-2.0223,.7852;-3.5046,-.8028,1.3011;-2.7539,-1.4054,1.3459;.896,-1.2234,-2.1539; 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 657.0994525949 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 1.883e-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 0.105 sec Total time needed 0.112 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:.0642,-.183,-.5018;-.5416,-1.0477,.3827;-.8878,.2855,-1.4442;.6635,.8734,.1522;1.1311,-.9126,-1.2727;-2.2933,.8308,-.8275;2.2274,-.6458,-1.1412;4.1818,-2.1985,1.5633;-.763,2.6681,1.1274;-4.2974,-1.3334,1.1782;3.4356,-.3647,-.9765;3.5646,.5749,-.8081;-2.9816,1.1464,-.1874;-2.5337,1.884,.376;3.8895,-.8742,-.2448;-3.2459,.348,.4114;-1.7007,2.8861,1.09;-1.9521,3.2562,1.9404;4.6421,-1.6245,.9457;5.502,-2.0223,.7852;-3.5046,-.8028,1.3011;-2.7539,-1.4054,1.3459;.896,-1.2234,-2.1539; -782.04669480 657.09945259 -1439.14614740 -2379.88437215 940.73822475 -1559.37833955 777.33164475 2.00606569 46.000021251640 46.000021251640 92.000042503280 -49.269700217316 -4.186590736704 -53.456290954020 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 -685.6496 -685.1543 -685.0236 -535.9179 -535.0718 -535.0697 -534.9976 -534.9655 -534.6016 -195.9655 -39.3617 -38.1513 -37.8580 -36.4002 -35.5682 -35.0372 -34.8445 -34.7663 -34.4093 -21.9238 -21.8070 -21.5986 -21.2904 -20.9459 -20.8540 -20.7820 -20.4340 -19.7270 -18.9440 -18.7414 -17.8705 -17.4363 -16.7435 -16.6524 -16.4992 -16.2333 -16.1554 -15.8007 -15.6936 -15.5579 -15.0747 -14.8801 -14.8343 -14.7080 -14.6012 -14.3725 -0.9036 -0.5886 -0.2775 0.1600 0.7607 1.7141 1.8615 1.9016 2.0234 3.9915 4.1000 4.4686 4.6867 5.4358 5.7210 5.9275 7.0404 8.0476 9.1849 10.1610 11.3696 16.5139 17.6675 17.9232 18.7151 19.0841 19.3200 19.5356 20.2680 20.7913 21.1235 21.8670 21.9897 22.0471 22.5323 22.7382 22.9063 23.0534 23.6509 24.6574 25.0086 25.7855 26.3572 27.0810 27.1504 27.2128 27.7473 28.0681 28.4238 28.7403 28.9665 29.0019 29.4297 29.8972 30.1193 30.6467 31.1696 31.2552 31.5285 32.0822 32.4188 33.0832 33.5762 34.1984 34.4300 35.1524 35.9646 36.8031 38.4084 41.4387 41.7765 41.8723 42.3664 43.1804 43.5224 43.6895 43.7479 43.8514 43.9572 43.9733 44.3164 44.3870 44.4957 44.6288 45.2314 45.4408 45.6232 45.8429 46.1792 46.2390 46.7895 47.0185 47.7740 48.4680 48.7759 49.0008 49.5908 52.4411 56.5634 58.8637 61.1501 61.3192 61.4466 63.4827 64.5542 64.8795 66.6701 67.6488 68.2256 68.4759 68.6709 70.1041 72.4503 73.9216 74.5147 77.4596 78.5634 84.3125 85.3532 85.4724 266.9512 683.4586 683.6361 686.9056 689.3083 692.8113 693.7280 886.3083 887.2848 895.6082 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 0.751728 -0.363740 -0.407782 -0.375840 -0.766953 0.519562 0.548040 0.460919 0.475431 0.471470 -0.865856 0.472545 -0.855673 0.516304 0.500665 0.512863 -0.832555 0.470606 -0.829339 0.463595 -0.831017 0.475832 0.489197 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 4.2483 9.3637 9.4078 9.3758 8.7670 0.4804 0.4520 0.5391 0.5246 0.5285 8.8659 0.5275 8.8557 0.4837 0.4993 0.4871 8.8326 0.5294 8.8293 0.5364 8.8310 0.5242 0.5108 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 0.7517 -0.3637 -0.4078 -0.3758 -0.7670 0.5196 0.5480 0.4609 0.4754 0.4715 -0.8659 0.4725 -0.8557 0.5163 0.5007 0.5129 -0.8326 0.4706 -0.8293 0.4636 -0.8310 0.4758 0.4892 3.5824 1.0506 1.0064 1.0313 1.8708 0.7532 0.7035 0.7708 0.7670 0.7625 1.7159 0.7631 1.7581 0.7564 0.7741 0.7615 1.7376 0.7635 1.7257 0.7684 1.7436 0.7667 0.7474 3.5824 1.0506 1.0064 1.0313 1.8708 0.7532 0.7035 0.7708 0.7670 0.7625 1.7159 0.7631 1.7581 0.7564 0.7741 0.7615 1.7376 0.7635 1.7257 0.7684 1.7436 0.7667 0.7474 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9960 0.8221 0.9688 0.7207 0.1370 0.3792 0.7324 0.6115 0.3150 0.7695 0.7410 0.7598 0.7575 0.5931 0.5397 0.5345 0.2153 0.1771 0.2228 0.7606 0.7673 0.7418 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 -0.007471655 -781.983341653516 2.70439 -1.98291 0.72148 -0.35111 -0.53801 -0.88912 4.80122 -3.61561 1.18561 1.64825 4.18952 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:.0642,-.183,-.5018;-.5416,-1.0477,.3827;-.8878,.2855,-1.4442;.6635,.8734,.1522;1.1311,-.9126,-1.2727;-2.2933,.8308,-.8275;2.2274,-.6458,-1.1412;4.1818,-2.1985,1.5633;-.763,2.6681,1.1274;-4.2974,-1.3334,1.1782;3.4356,-.3647,-.9765;3.5646,.5749,-.8081;-2.9816,1.1464,-.1874;-2.5337,1.884,.376;3.8895,-.8742,-.2448;-3.2459,.348,.4114;-1.7007,2.8861,1.09;-1.9521,3.2562,1.9404;4.6421,-1.6245,.9457;5.502,-2.0223,.7852;-3.5046,-.8028,1.3011;-2.7539,-1.4054,1.3459;.896,-1.2234,-2.1539; 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 657.0994525949 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 1.883e-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 0.016 sec Total time needed 0.022 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 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