Orca 5.0.4 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 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.4206,-1.5053,.6434;-.0958,-.2959,.1837;.148,-1.6278,2.0233;-.2003,-2.5707,-.0287;1.8617,-1.4487,.3845;2.3022,-2.268,.6219;-2.4388,.9105,.9388;2.7159,-.5845,-2.6452;-2.2669,1.6934,.3701;-1.9469,1.3544,-1.0232;.5258,2.6597,.861;1.1002,2.0065,1.3287;-1.4478,2.0814,.7156;.7725,3.5234,1.1973;1.9253,-.3706,-2.1469;2.0213,-.7805,-1.2609;.7214,2.1898,-1.8406;.7668,2.4255,-.8897;1.2858,1.404,-1.951;-2.618,-.4971,2.0086;-1.7259,-.8181,2.1948;-3.0429,-1.2292,1.5549;-.8352,-1.1556,-2.6284;-.9144,-1.764,-1.8836;.1212,-.9923,-2.6824;-1.5947,1.2389,-2.0011;-.6568,1.6952,-2.0099;-1.4126,.2636,-2.2137;2.1552,.8998,2.1033;1.6598,.487,2.8157;2.2814,.1709,1.4748; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1125.8167532164 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 1.941e-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 0.018 sec Total time needed 0.039 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.4206,-1.5053,.6434;-.0958,-.2959,.1837;.148,-1.6278,2.0233;-.2003,-2.5707,-.0287;1.8617,-1.4487,.3845;2.3022,-2.268,.6219;-2.4388,.9105,.9388;2.7159,-.5845,-2.6452;-2.2669,1.6934,.3701;-1.9469,1.3544,-1.0232;.5258,2.6597,.861;1.1002,2.0065,1.3287;-1.4478,2.0814,.7156;.7725,3.5234,1.1973;1.9253,-.3706,-2.1469;2.0213,-.7805,-1.2609;.7214,2.1898,-1.8406;.7668,2.4255,-.8897;1.2858,1.404,-1.951;-2.618,-.4971,2.0086;-1.7259,-.8181,2.1948;-3.0429,-1.2292,1.5549;-.8352,-1.1556,-2.6284;-.9144,-1.764,-1.8836;.1212,-.9923,-2.6824;-1.5947,1.2389,-2.0011;-.6568,1.6952,-2.0099;-1.4126,.2636,-2.2137;2.1552,.8998,2.1033;1.6598,.487,2.8157;2.2814,.1709,1.4748; -1010.56184268 1125.81675322 -2136.37859590 -3644.80828485 1508.42968895 -2014.92978075 1004.36793807 2.00616697 60.999987234397 60.999987234397 121.999974468795 -64.248173982295 -5.530281807286 -69.778455789581 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.4280 -681.3554 -681.3207 -531.4793 -531.0133 -530.7950 -530.7146 -530.6980 -530.5920 -530.4855 -530.4466 -530.3929 -191.7857 -35.3579 -34.0510 -34.0134 -31.9930 -31.0126 -30.9358 -30.6722 -30.6338 -30.5422 -30.3342 -30.1046 -30.0507 -17.4400 -17.2963 -16.9791 -16.9711 -16.6886 -16.4816 -16.3874 -16.3440 -16.3278 -16.1762 -15.7606 -14.9902 -14.8805 -13.8009 -13.4680 -13.2618 -13.0777 -12.9367 -12.7564 -12.6319 -12.4850 -12.3541 -12.1643 -11.8976 -11.7529 -11.6864 -11.2758 -11.1093 -10.8350 -10.6259 -10.5072 -10.4530 -10.3510 -10.3143 -10.1893 -10.1691 2.2812 3.0850 3.4317 3.6161 4.3467 4.5069 5.2238 5.8128 6.2751 6.6001 6.9966 7.2001 7.6903 7.9617 8.4948 8.6863 9.0637 9.2115 9.6485 9.7751 10.1324 10.9553 12.9647 13.4807 13.7709 15.6073 20.0839 21.2724 22.3013 22.6510 23.1853 23.3697 23.6273 23.8419 23.9634 24.3386 24.5395 24.8079 24.9059 25.3655 25.7223 26.2366 26.3208 26.8069 26.8735 27.2006 27.3604 27.5679 27.9637 28.4196 28.6437 29.0511 29.2069 29.5980 30.0085 30.5872 30.8732 30.9198 31.3376 31.4710 31.6906 31.7659 32.2414 32.4206 32.4835 32.9281 33.3351 33.4824 33.8915 34.2376 34.8723 35.2708 35.3060 35.9509 36.3265 36.4223 36.8494 37.0308 37.5708 37.6265 38.2129 38.4950 38.6175 39.1201 40.1581 41.1471 41.2516 42.0582 45.6116 46.3126 46.5193 46.7242 46.9104 46.9766 47.1424 47.6156 47.6751 47.8045 47.8753 48.0715 48.1049 48.1363 48.1622 48.2283 48.2577 48.3048 48.4884 48.5218 48.5525 48.6965 49.1535 49.3393 49.4969 49.9657 50.0817 50.1189 50.3317 51.2849 51.4216 51.7903 52.3084 52.6290 53.5570 53.8347 53.9446 54.3271 54.8121 55.1148 56.6505 57.9113 62.8581 65.8619 66.0814 66.5004 67.0470 67.9913 68.1652 68.1878 68.8641 69.5874 69.9508 71.5356 72.2978 72.7282 72.9432 73.1438 73.2446 73.9668 74.2950 74.4248 74.8717 76.7501 78.8046 84.0567 88.7602 89.2342 89.6586 270.9136 687.2964 688.8675 689.9396 692.2522 693.3046 694.5573 694.8344 695.1916 698.2440 891.0452 891.7583 900.7407 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 0.688433 -0.416152 -0.410944 -0.395071 -0.764664 0.438862 0.468225 0.432368 -0.890468 0.498616 -0.877050 0.469646 0.451039 0.431555 -0.876681 0.480839 -0.893973 0.459591 0.455146 -0.841492 0.466470 0.432203 -0.863259 0.461836 0.452176 -0.888436 0.487497 0.490618 -0.850467 0.438492 0.465047 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 4.3116 9.4162 9.4109 9.3951 8.7647 0.5611 0.5318 0.5676 8.8905 0.5014 8.8770 0.5304 0.5490 0.5684 8.8767 0.5192 8.8940 0.5404 0.5449 8.8415 0.5335 0.5678 8.8633 0.5382 0.5478 8.8884 0.5125 0.5094 8.8505 0.5615 0.5350 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6884 -0.4162 -0.4109 -0.3951 -0.7647 0.4389 0.4682 0.4324 -0.8905 0.4986 -0.8770 0.4696 0.4510 0.4316 -0.8767 0.4808 -0.8940 0.4596 0.4551 -0.8415 0.4665 0.4322 -0.8633 0.4618 0.4522 -0.8884 0.4875 0.4906 -0.8505 0.4385 0.4650 3.6888 0.9818 0.9984 1.0228 1.8692 0.7870 0.8074 0.7957 1.6831 0.7777 1.6849 0.8057 0.8087 0.7948 1.6821 0.7854 1.6768 0.8117 0.8111 1.7040 0.7908 0.7937 1.7100 0.7917 0.8097 1.6958 0.7885 0.7905 1.7066 0.7936 0.7979 3.6888 0.9818 0.9984 1.0228 1.8692 0.7870 0.8074 0.7957 1.6831 0.7777 1.6849 0.8057 0.8087 0.7948 1.6821 0.7854 1.6768 0.8117 0.8111 1.7040 0.7908 0.7937 1.7100 0.7917 0.8097 1.6958 0.7885 0.7905 1.7066 0.7936 0.7979 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8970 0.8819 0.9363 0.8267 0.7771 0.1332 0.6596 0.1434 0.7925 0.2522 0.7220 0.5211 0.6365 0.7930 0.1372 0.1635 0.6449 0.1085 0.6710 0.6989 0.2561 0.7165 0.7951 0.7339 0.7131 0.2104 0.5322 0.5749 0.7842 0.7026 0 1 0 2 0 3 0 4 4 5 4 15 6 8 6 19 7 14 8 9 8 12 9 25 10 11 10 13 10 17 11 28 14 15 14 18 16 17 16 18 16 26 19 20 19 21 22 23 22 24 22 27 25 26 25 27 28 29 28 30 -0.013915948 -1010.461771741016 1.10029 0.47309 1.57339 13.38498 -13.56013 -0.17515 -5.93869 6.13817 0.19948 1.59562 4.05575 Orca 5.0.4 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 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.4201,-1.5049,.6429;-.0966,-.2956,.184;.1478,-1.6289,2.0224;-.2,-2.5703,-.03;1.8616,-1.4467,.3838;2.3034,-2.2654,.6212;-2.439,.9108,.938;2.7154,-.5842,-2.645;-2.2674,1.6942,.3699;-1.9448,1.3532,-1.0216;.5256,2.6592,.8612;1.0992,2.0063,1.3303;-1.4481,2.0818,.7154;.7716,3.5231,1.1977;1.9256,-.3684,-2.1465;2.0186,-.7831,-1.2622;.7223,2.1899,-1.8416;.7674,2.4257,-.8908;1.2866,1.4039,-1.952;-2.6172,-.4964,2.0102;-1.726,-.8187,2.1925;-3.0449,-1.2274,1.5599;-.8345,-1.1566,-2.6283;-.9129,-1.7648,-1.8832;.1219,-.9927,-2.6825;-1.5937,1.2385,-2.0001;-.6558,1.6947,-2.0099;-1.4123,.2636,-2.2143;2.1544,.899,2.1036;1.6596,.4865,2.8166;2.28,.1698,1.4753; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1125.9029311814 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 1.938e-02 Time for diagonalization 0.021 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 0.041 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.4201,-1.5049,.6429;-.0966,-.2956,.184;.1478,-1.6289,2.0224;-.2,-2.5703,-.03;1.8616,-1.4467,.3838;2.3034,-2.2654,.6212;-2.439,.9108,.938;2.7154,-.5842,-2.645;-2.2674,1.6942,.3699;-1.9448,1.3532,-1.0216;.5256,2.6592,.8612;1.0992,2.0063,1.3303;-1.4481,2.0818,.7154;.7716,3.5231,1.1977;1.9256,-.3684,-2.1465;2.0186,-.7831,-1.2622;.7223,2.1899,-1.8416;.7674,2.4257,-.8908;1.2866,1.4039,-1.952;-2.6172,-.4964,2.0102;-1.726,-.8187,2.1925;-3.0449,-1.2274,1.5599;-.8345,-1.1566,-2.6283;-.9129,-1.7648,-1.8832;.1219,-.9927,-2.6825;-1.5937,1.2385,-2.0001;-.6558,1.6947,-2.0099;-1.4123,.2636,-2.2143;2.1544,.899,2.1036;1.6596,.4865,2.8166;2.28,.1698,1.4753; -1010.56188837 1125.90293118 -2136.46481955 -3644.97341718 1508.50859763 -2014.93407419 1004.37218583 2.00616276 60.999984984601 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27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.4201,-1.5049,.6429;-.0966,-.2956,.184;.1478,-1.6289,2.0224;-.2,-2.5703,-.03;1.8616,-1.4467,.3838;2.3034,-2.2654,.6212;-2.439,.9108,.938;2.7154,-.5842,-2.645;-2.2674,1.6942,.3699;-1.9448,1.3532,-1.0216;.5256,2.6592,.8612;1.0992,2.0063,1.3303;-1.4481,2.0818,.7154;.7716,3.5231,1.1977;1.9256,-.3684,-2.1465;2.0186,-.7831,-1.2622;.7223,2.1899,-1.8416;.7674,2.4257,-.8908;1.2866,1.4039,-1.952;-2.6172,-.4964,2.0102;-1.726,-.8187,2.1925;-3.0449,-1.2274,1.5599;-.8345,-1.1566,-2.6283;-.9129,-1.7648,-1.8832;.1219,-.9927,-2.6825;-1.5937,1.2385,-2.0001;-.6558,1.6947,-2.0099;-1.4123,.2636,-2.2143;2.1544,.899,2.1036;1.6596,.4865,2.8166;2.28,.1698,1.4753; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1125.9029311814 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 1.938e-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 0.010 sec Total time needed 0.032 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 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0.7948 1.6820 0.7852 1.6768 0.8117 0.8109 1.7037 0.7908 0.7937 1.7099 0.7918 0.8099 1.6957 0.7886 0.7905 1.7064 0.7936 0.7978 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8973 0.8823 0.9361 0.8258 0.7771 0.1336 0.6598 0.1432 0.7925 0.2524 0.7219 0.5208 0.6365 0.7930 0.1370 0.1635 0.6444 0.1087 0.6713 0.6986 0.2562 0.7164 0.7952 0.7337 0.7132 0.2102 0.5321 0.5752 0.7843 0.7023 0 1 0 2 0 3 0 4 4 5 4 15 6 8 6 19 7 14 8 9 8 12 9 25 10 11 10 13 10 17 11 28 14 15 14 18 16 17 16 18 16 26 19 20 19 21 22 23 22 24 22 27 25 26 25 27 28 29 28 30 -0.013917944 -1010.461783546226 1.09903 0.47014 1.56917 13.37994 -13.56097 -0.18103 -5.93328 6.13456 0.20129 1.59235 4.04744