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:.1223,-.3397,-.6136;-.6964,-1.4314,-.5142;-.5691,.7115,-1.2806;.5666,.094,.6202;1.3461,-.6734,-1.418;-1.971,1.1028,-.6429;2.3926,-.5537,-1.0091;5.2901,-2.7888,.7332;-3.9672,4.0614,-.1447;-2.602,-1.1192,1.8317;3.5477,-.4369,-.5238;3.6168,.3371,.0455;-2.7784,1.2,-.0679;-2.9884,2.1743,.1438;3.8631,-1.2279,-.0009;-2.6305,.6251,.7827;-3.328,3.6244,.4253;-3.496,3.9296,1.3214;4.4048,-2.4496,.8878;3.8564,-3.2035,1.1179;-2.3095,-.2085,1.9494;-1.352,-.2542,2.0632;1.2629,-.7492,-2.3741; 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 647.0714851244 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 1.890e-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 0.012 sec Total time needed 0.019 sec 1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 163.80260959999998 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:.1223,-.3397,-.6136;-.6964,-1.4314,-.5142;-.5691,.7115,-1.2806;.5666,.094,.6202;1.3461,-.6734,-1.418;-1.971,1.1028,-.6429;2.3926,-.5537,-1.0091;5.2901,-2.7888,.7332;-3.9672,4.0614,-.1447;-2.602,-1.1192,1.8317;3.5477,-.4369,-.5238;3.6168,.3371,.0455;-2.7784,1.2,-.0679;-2.9884,2.1743,.1438;3.8631,-1.2279,-.0009;-2.6305,.6251,.7827;-3.328,3.6244,.4253;-3.496,3.9296,1.3214;4.4048,-2.4496,.8878;3.8564,-3.2035,1.1179;-2.3095,-.2085,1.9494;-1.352,-.2542,2.0632;1.2629,-.7492,-2.3741; -782.04477946 647.07148512 -1429.11626458 -2360.22814079 931.11187621 -1559.38585082 777.34107137 2.00605102 46.000055061736 46.000055061736 92.000110123471 -49.271523681778 -4.186921435244 -53.458445117021 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 -685.4345 -685.0060 -684.6804 -535.8222 -535.0859 -535.0454 -534.9337 -534.8762 -534.5031 -195.7289 -39.1514 -37.9448 -37.6159 -36.2839 -35.4328 -35.0743 -34.8779 -34.6480 -34.3045 -22.0163 -21.7461 -21.5597 -21.1814 -20.8776 -20.8109 -20.6808 -20.3388 -19.5343 -18.6985 -18.4980 -17.6989 -17.3256 -16.7874 -16.5123 -16.2868 -16.0787 -16.0101 -15.6242 -15.5499 -15.3462 -14.9162 -14.7980 -14.7420 -14.6968 -14.4439 -14.2719 -0.8269 -0.5355 -0.2784 0.2780 0.8619 1.7230 1.8209 1.9739 2.1092 4.0727 4.2850 4.4715 4.8934 5.7129 5.8841 6.1589 7.2592 8.3052 9.2501 10.4414 11.8232 16.7938 17.6793 18.1447 18.5665 19.0865 19.4010 19.4531 20.0749 21.2229 21.3097 21.5185 21.9104 22.2836 22.5199 22.7004 22.9576 23.4028 24.3438 24.5814 25.6001 25.9323 26.5658 26.9067 27.1879 27.7106 27.9999 28.0861 28.4024 28.6214 28.9988 29.1889 29.4756 29.8604 30.4444 30.8068 30.9998 31.2048 31.5370 31.9815 32.3741 32.6535 33.2209 34.0689 34.9161 35.7453 36.5496 37.7383 39.0882 41.6988 42.0801 42.3649 42.6480 43.1538 43.4660 43.6256 43.7427 43.8750 43.9135 43.9813 44.2824 44.4293 44.4831 44.6463 44.8574 45.1135 45.5847 45.7332 46.0764 46.5775 46.9338 47.4175 48.0570 48.5584 49.0305 49.4510 50.0259 53.5804 57.1191 60.1229 61.0401 61.1769 61.5503 63.4499 64.1324 64.7347 66.8019 67.9650 68.2276 68.5961 69.2310 70.2643 72.4282 74.0840 74.9576 77.7812 78.6822 84.5632 85.5154 85.8899 267.4655 683.4208 683.7078 686.8290 689.4288 693.0970 693.7123 886.6812 887.5598 896.2379 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 0.745948 -0.353087 -0.406062 -0.383761 -0.768455 0.529447 0.548829 0.462741 0.471783 0.472958 -0.864798 0.471483 -0.875895 0.513872 0.499300 0.514869 -0.827238 0.469700 -0.829510 0.460216 -0.822059 0.479638 0.490081 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 4.2541 9.3531 9.4061 9.3838 8.7685 0.4706 0.4512 0.5373 0.5282 0.5270 8.8648 0.5285 8.8759 0.4861 0.5007 0.4851 8.8272 0.5303 8.8295 0.5398 8.8221 0.5204 0.5099 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 0.7459 -0.3531 -0.4061 -0.3838 -0.7685 0.5294 0.5488 0.4627 0.4718 0.4730 -0.8648 0.4715 -0.8759 0.5139 0.4993 0.5149 -0.8272 0.4697 -0.8295 0.4602 -0.8221 0.4796 0.4901 3.5916 1.0632 1.0095 1.0193 1.8684 0.7418 0.7032 0.7691 0.7614 0.7614 1.7171 0.7637 1.7229 0.7633 0.7753 0.7581 1.7415 0.7634 1.7242 0.7714 1.7677 0.7649 0.7461 3.5916 1.0632 1.0095 1.0193 1.8684 0.7418 0.7032 0.7691 0.7614 0.7614 1.7171 0.7637 1.7229 0.7633 0.7753 0.7581 1.7415 0.7634 1.7242 0.7714 1.7677 0.7649 0.7461 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0256 0.8154 0.9507 0.7183 0.1501 0.3806 0.7311 0.5863 0.3120 0.7681 0.7598 0.7583 0.7588 0.5971 0.5509 0.5214 0.2074 0.1742 0.2336 0.7616 0.7701 0.7351 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 -0.007294918 -781.982341955275 1.59331 -1.46823 0.12508 2.85967 -2.34579 0.51388 5.44693 -4.47252 0.97441 1.10869 2.81806 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:.123,-.3412,-.6133;-.6937,-1.4345,-.5151;-.5698,.7098,-1.2798;.5666,.0924,.6208;1.3476,-.6719,-1.4183;-1.9718,1.102,-.6428;2.3941,-.5533,-1.0092;5.2884,-2.7912,.7333;-3.9719,4.0606,-.1435;-2.601,-1.1187,1.8313;3.5491,-.4365,-.524;3.619,.3375,.0453;-2.7791,1.2004,-.0678;-2.9888,2.1751,.1428;3.8652,-1.2277,-.002;-2.6307,.6268,.7835;-3.3298,3.6247,.4248;-3.4949,3.9305,1.3213;4.4036,-2.4504,.8877;3.8537,-3.2033,1.1177;-2.3098,-.2076,1.9497;-1.3523,-.252,2.0645;1.2639,-.7477,-2.3742; 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 646.9728954780 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 1.890e-02 Time for diagonalization 0.005 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 0.017 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 5 163.80260959999998 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:.123,-.3412,-.6133;-.6937,-1.4345,-.5151;-.5698,.7098,-1.2798;.5666,.0924,.6208;1.3476,-.6719,-1.4183;-1.9718,1.102,-.6428;2.3941,-.5533,-1.0092;5.2884,-2.7912,.7333;-3.9719,4.0606,-.1435;-2.601,-1.1187,1.8313;3.5491,-.4365,-.524;3.619,.3375,.0453;-2.7791,1.2004,-.0678;-2.9888,2.1751,.1428;3.8652,-1.2277,-.002;-2.6307,.6268,.7835;-3.3298,3.6247,.4248;-3.4949,3.9305,1.3213;4.4036,-2.4504,.8877;3.8537,-3.2033,1.1177;-2.3098,-.2076,1.9497;-1.3523,-.252,2.0645;1.2639,-.7477,-2.3742; -782.04474970 646.97289548 -1429.01764518 -2360.03435796 931.01671278 -1559.38318426 777.33843455 2.00605440 46.000054224754 46.000054224754 92.000108449509 -49.271204328965 -4.186875285944 -53.458079614909 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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-17.3249 -16.7870 -16.5112 -16.2856 -16.0776 -16.0105 -15.6228 -15.5489 -15.3453 -14.9154 -14.7974 -14.7421 -14.6963 -14.4420 -14.2719 -0.8287 -0.5364 -0.2804 0.2785 0.8620 1.7210 1.8200 1.9720 2.1079 4.0735 4.2866 4.4723 4.8888 5.7093 5.8834 6.1589 7.2611 8.3043 9.2478 10.4409 11.8177 16.7939 17.6793 18.1437 18.5657 19.0861 19.3988 19.4524 20.0718 21.2193 21.3114 21.5177 21.9100 22.2825 22.5195 22.6993 22.9542 23.4038 24.3463 24.5791 25.5991 25.9333 26.5656 26.9087 27.1866 27.7132 27.9980 28.0896 28.4044 28.6212 28.9996 29.1892 29.4708 29.8602 30.4422 30.8052 31.0006 31.2009 31.5373 31.9821 32.3698 32.6547 33.2185 34.0631 34.9156 35.7500 36.5487 37.7498 39.0887 41.6994 42.0807 42.3608 42.6483 43.1502 43.4658 43.6240 43.7417 43.8764 43.9151 43.9822 44.2821 44.4275 44.4829 44.6461 44.8577 45.1110 45.5831 45.7258 46.0766 46.5748 46.9373 47.4165 48.0577 48.5548 49.0307 49.4469 50.0266 53.5726 57.1115 60.1209 61.0354 61.1719 61.5472 63.4499 64.1272 64.7318 66.7987 67.9574 68.2227 68.5923 69.2278 70.2595 72.4272 74.0753 74.9595 77.7775 78.6875 84.5559 85.5122 85.8842 267.4566 683.4185 683.7066 686.8260 689.4267 693.0951 693.7113 886.6762 887.5566 896.2303 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 0.746233 -0.353063 -0.406247 -0.383755 -0.768584 0.529403 0.548855 0.462720 0.471806 0.473017 -0.864838 0.471523 -0.875891 0.513897 0.499330 0.514820 -0.827265 0.469699 -0.829515 0.460239 -0.822062 0.479614 0.490065 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 4.2538 9.3531 9.4062 9.3838 8.7686 0.4706 0.4511 0.5373 0.5282 0.5270 8.8648 0.5285 8.8759 0.4861 0.5007 0.4852 8.8273 0.5303 8.8295 0.5398 8.8221 0.5204 0.5099 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 0.7462 -0.3531 -0.4062 -0.3838 -0.7686 0.5294 0.5489 0.4627 0.4718 0.4730 -0.8648 0.4715 -0.8759 0.5139 0.4993 0.5148 -0.8273 0.4697 -0.8295 0.4602 -0.8221 0.4796 0.4901 3.5913 1.0633 1.0093 1.0193 1.8682 0.7418 0.7032 0.7691 0.7614 0.7614 1.7170 0.7636 1.7229 0.7632 0.7753 0.7581 1.7414 0.7634 1.7242 0.7714 1.7676 0.7649 0.7461 3.5913 1.0633 1.0093 1.0193 1.8682 0.7418 0.7032 0.7691 0.7614 0.7614 1.7170 0.7636 1.7229 0.7632 0.7753 0.7581 1.7414 0.7634 1.7242 0.7714 1.7676 0.7649 0.7461 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 1.0258 0.8151 0.9507 0.7182 0.1502 0.3805 0.7311 0.5864 0.3120 0.7681 0.7598 0.7582 0.7588 0.5971 0.5509 0.5215 0.2074 0.1742 0.2336 0.7616 0.7701 0.7351 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 -0.007292963 -781.982343673810 1.58811 -1.46285 0.12526 2.87575 -2.35825 0.51750 5.44631 -4.47014 0.97617 1.11194 2.82633 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:.123,-.3412,-.6133;-.6937,-1.4345,-.5151;-.5698,.7098,-1.2798;.5666,.0924,.6208;1.3476,-.6719,-1.4183;-1.9718,1.102,-.6428;2.3941,-.5533,-1.0092;5.2884,-2.7912,.7333;-3.9719,4.0606,-.1435;-2.601,-1.1187,1.8313;3.5491,-.4365,-.524;3.619,.3375,.0453;-2.7791,1.2004,-.0678;-2.9888,2.1751,.1428;3.8652,-1.2277,-.002;-2.6307,.6268,.7835;-3.3298,3.6247,.4248;-3.4949,3.9305,1.3213;4.4036,-2.4504,.8877;3.8537,-3.2033,1.1177;-2.3098,-.2076,1.9497;-1.3523,-.252,2.0645;1.2639,-.7477,-2.3742; 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 646.9728954780 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 1.890e-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 0.031 sec 1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 163.80260959999998 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:.123,-.3412,-.6133;-.6937,-1.4345,-.5151;-.5698,.7098,-1.2798;.5666,.0924,.6208;1.3476,-.6719,-1.4183;-1.9718,1.102,-.6428;2.3941,-.5533,-1.0092;5.2884,-2.7912,.7333;-3.9719,4.0606,-.1435;-2.601,-1.1187,1.8313;3.5491,-.4365,-.524;3.619,.3375,.0453;-2.7791,1.2004,-.0678;-2.9888,2.1751,.1428;3.8652,-1.2277,-.002;-2.6307,.6268,.7835;-3.3298,3.6247,.4248;-3.4949,3.9305,1.3213;4.4036,-2.4504,.8877;3.8537,-3.2033,1.1177;-2.3098,-.2076,1.9497;-1.3523,-.252,2.0645;1.2639,-.7477,-2.3742; -782.04474442 646.97289548 -1429.01763990 -2360.03396616 931.01632626 -1559.38283600 777.33809158 2.00605483 46.000054224789 46.000054224789 92.000108449577 -49.271194463015 -4.186874830693 -53.458069293708 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 -685.4326 -685.0070 -684.6805 -535.8225 -535.0833 -535.0462 -534.9290 -534.8782 -534.5029 -195.7289 -39.1484 -37.9431 -37.6147 -36.2836 -35.4314 -35.0719 -34.8769 -34.6458 -34.3033 -22.0166 -21.7453 -21.5581 -21.1790 -20.8748 -20.8124 -20.6810 -20.3375 -19.5313 -18.6966 -18.4965 -17.6973 -17.3248 -16.7868 -16.5110 -16.2855 -16.0775 -16.0103 -15.6228 -15.5488 -15.3453 -14.9149 -14.7975 -14.7419 -14.6963 -14.4418 -14.2716 -0.8286 -0.5364 -0.2803 0.2785 0.8621 1.7212 1.8201 1.9720 2.1080 4.0736 4.2867 4.4724 4.8889 5.7094 5.8834 6.1591 7.2612 8.3046 9.2480 10.4411 11.8179 16.7940 17.6793 18.1438 18.5658 19.0862 19.3989 19.4525 20.0719 21.2193 21.3116 21.5180 21.9102 22.2827 22.5197 22.6994 22.9543 23.4039 24.3464 24.5792 25.5992 25.9334 26.5658 26.9089 27.1868 27.7133 27.9983 28.0897 28.4046 28.6214 28.9997 29.1893 29.4709 29.8602 30.4422 30.8052 31.0007 31.2010 31.5373 31.9822 32.3698 32.6547 33.2185 34.0631 34.9156 35.7500 36.5488 37.7500 39.0888 41.6996 42.0808 42.3609 42.6484 43.1503 43.4660 43.6240 43.7418 43.8767 43.9153 43.9825 44.2822 44.4276 44.4831 44.6463 44.8580 45.1113 45.5832 45.7259 46.0767 46.5749 46.9374 47.4168 48.0579 48.5550 49.0307 49.4469 50.0268 53.5727 57.1117 60.1212 61.0358 61.1721 61.5474 63.4501 64.1274 64.7316 66.7989 67.9578 68.2228 68.5925 69.2280 70.2598 72.4271 74.0755 74.9596 77.7778 78.6877 84.5561 85.5123 85.8843 267.4570 683.4195 683.7071 686.8268 689.4271 693.0957 693.7114 886.6764 887.5563 896.2302 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 0.746242 -0.353071 -0.406246 -0.383761 -0.768568 0.529400 0.548854 0.462715 0.471795 0.473015 -0.864852 0.471528 -0.875884 0.513892 0.499332 0.514817 -0.827241 0.469690 -0.829503 0.460235 -0.822059 0.479613 0.490058 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 4.2538 9.3531 9.4062 9.3838 8.7686 0.4706 0.4511 0.5373 0.5282 0.5270 8.8649 0.5285 8.8759 0.4861 0.5007 0.4852 8.8272 0.5303 8.8295 0.5398 8.8221 0.5204 0.5099 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 0.7462 -0.3531 -0.4062 -0.3838 -0.7686 0.5294 0.5489 0.4627 0.4718 0.4730 -0.8649 0.4715 -0.8759 0.5139 0.4993 0.5148 -0.8272 0.4697 -0.8295 0.4602 -0.8221 0.4796 0.4901 3.5912 1.0633 1.0093 1.0193 1.8683 0.7418 0.7032 0.7691 0.7614 0.7614 1.7170 0.7636 1.7229 0.7632 0.7753 0.7581 1.7415 0.7634 1.7242 0.7714 1.7676 0.7649 0.7461 3.5912 1.0633 1.0093 1.0193 1.8683 0.7418 0.7032 0.7691 0.7614 0.7614 1.7170 0.7636 1.7229 0.7632 0.7753 0.7581 1.7415 0.7634 1.7242 0.7714 1.7676 0.7649 0.7461 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0258 0.8151 0.9507 0.7182 0.1502 0.3805 0.7311 0.5864 0.3120 0.7681 0.7598 0.7582 0.7588 0.5971 0.5509 0.5215 0.2074 0.1742 0.2336 0.7616 0.7701 0.7351 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 -0.007292963 -781.982338393191 1.58811 -1.46286 0.12525 2.87575 -2.35824 0.51751 5.44631 -4.47015 0.97616 1.11193 2.82631