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:.5597,-1.8418,-.2489;.2642,-.8044,.6837;.8902,-2.9919,.436;-.5788,-2.0652,-1.0401;1.6802,-1.3328,-1.0433;1.9966,-1.9946,-1.6637;1.9499,1.6994,-1.0384;2.9374,-.8289,.2028;1.4921,1.3452,-1.8204;.0714,1.7658,-1.5888;-1.6784,.0173,2.2453;-1.0225,-.4468,1.6893;1.5478,.3754,-1.7095;-1.6723,-.4289,3.0952;3.384,-.4371,.9784;3.0916,-.9834,1.7127;-2.3753,.1004,-1.5693;-3.0313,.0511,-.8305;-1.8586,-.718,-1.5276;-3.9058,.0699,.6138;-3.2161,.0245,1.3025;-4.3805,.8892,.7656;-.4118,2.449,1.2218;.5521,2.2987,1.2566;-.8199,1.765,1.7721;-.8721,2.0296,-1.2645;-1.5282,1.2071,-1.404;-.7726,2.233,-.271;2.3195,1.9833,.842;2.7163,1.0878,1.001;2.9954,2.6263,1.0638; 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 1102.6204951138 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.069e-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 0.034 sec Total time needed 0.055 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:.5597,-1.8418,-.2489;.2642,-.8044,.6837;.8902,-2.9919,.436;-.5788,-2.0652,-1.0401;1.6802,-1.3328,-1.0433;1.9966,-1.9946,-1.6637;1.9499,1.6994,-1.0384;2.9374,-.8289,.2028;1.4921,1.3452,-1.8204;.0714,1.7658,-1.5888;-1.6784,.0173,2.2453;-1.0225,-.4468,1.6893;1.5478,.3754,-1.7095;-1.6723,-.4289,3.0952;3.384,-.4371,.9784;3.0916,-.9834,1.7127;-2.3753,.1004,-1.5693;-3.0313,.0511,-.8305;-1.8586,-.718,-1.5276;-3.9058,.0699,.6138;-3.2161,.0245,1.3025;-4.3805,.8892,.7656;-.4118,2.449,1.2218;.5521,2.2987,1.2566;-.8199,1.765,1.7721;-.8721,2.0296,-1.2645;-1.5282,1.2071,-1.404;-.7726,2.233,-.271;2.3195,1.9833,.842;2.7163,1.0878,1.001;2.9954,2.6263,1.0638; -1010.56217493 1102.62049511 -2113.18267004 -3598.00430457 1484.82163453 -2014.99042926 1004.42825434 2.00610688 61.000025803571 61.000025803571 122.000051607141 -64.261639457732 -5.534274519190 -69.795913976922 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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-11.0958 -10.9611 -10.7543 -10.6049 -10.5158 -10.4605 -10.3830 -10.3264 -10.0815 2.1803 2.8404 3.6126 3.7251 4.0769 4.6170 5.2471 5.5498 6.4025 6.9802 7.4371 7.5552 7.5937 7.7543 8.1805 8.6610 9.0265 9.5569 9.6817 10.0404 10.4128 10.8675 12.5561 13.2588 13.8327 15.2748 20.3532 20.9861 22.1188 22.4986 22.8393 22.9896 23.5542 23.6053 24.1105 24.3574 24.4862 24.8447 25.0717 25.1513 25.5696 25.9006 26.2686 26.3642 26.7437 27.0594 27.2921 27.6247 27.8650 28.1934 28.7015 28.9367 29.3351 29.8095 29.8173 30.2383 30.9914 31.1578 31.2457 31.7435 31.8623 32.1520 32.4741 32.5230 32.9856 33.1283 33.4275 33.5330 33.7276 34.0531 34.2027 34.4681 35.2571 35.4552 35.5020 35.7072 36.0096 36.5990 37.0886 37.3874 37.8109 37.9651 38.3112 39.6177 40.0013 40.6455 41.5468 43.2615 45.5152 46.1980 46.3726 46.6921 46.9525 47.1366 47.3553 47.4789 47.6898 47.7815 47.8693 47.9527 47.9903 48.0407 48.0862 48.1187 48.2022 48.2580 48.3234 48.4346 48.5457 48.6153 49.0989 49.2231 49.3714 49.4847 49.7420 49.8283 50.3301 50.8749 51.4564 51.7711 52.2366 52.4941 52.9651 53.2998 53.5081 53.8936 54.1492 54.5541 56.3753 56.6450 62.4613 65.7969 67.2424 67.3690 67.6494 68.0140 68.1985 68.2804 69.2020 69.3674 69.9119 71.6118 72.4527 72.7258 73.1454 73.3047 73.6670 74.1791 75.0964 75.3062 75.6988 78.1852 79.6664 83.8598 87.9270 89.2749 89.4229 270.8098 687.4812 688.9190 690.9870 693.0987 693.3892 694.2683 694.7309 695.7274 698.3877 890.4250 891.5707 899.4118 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 0.708642 -0.430660 -0.367730 -0.393235 -0.758914 0.446423 0.445304 0.470804 -0.887576 0.492273 -0.878552 0.483452 0.469509 0.440544 -0.860419 0.436376 -0.902389 0.469918 0.470896 -0.857464 0.455558 0.426580 -0.886878 0.460854 0.447030 -0.900198 0.498385 0.483910 -0.883814 0.467584 0.433785 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 4.2914 9.4307 9.3677 9.3932 8.7589 0.5536 0.5547 0.5292 8.8876 0.5077 8.8786 0.5165 0.5305 0.5595 8.8604 0.5636 8.9024 0.5301 0.5291 8.8575 0.5444 0.5734 8.8869 0.5391 0.5530 8.9002 0.5016 0.5161 8.8838 0.5324 0.5662 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 0.7086 -0.4307 -0.3677 -0.3932 -0.7589 0.4464 0.4453 0.4708 -0.8876 0.4923 -0.8786 0.4835 0.4695 0.4405 -0.8604 0.4364 -0.9024 0.4699 0.4709 -0.8575 0.4556 0.4266 -0.8869 0.4609 0.4470 -0.9002 0.4984 0.4839 -0.8838 0.4676 0.4338 3.6430 0.9694 1.0459 1.0254 1.8851 0.7787 0.8194 0.7979 1.6850 0.7848 1.6881 0.7829 0.7989 0.7888 1.6944 0.7923 1.6714 0.8061 0.7929 1.6797 0.8101 0.7988 1.6763 0.8066 0.8145 1.6732 0.7735 0.7963 1.6779 0.8081 0.7936 3.6430 0.9694 1.0459 1.0254 1.8851 0.7787 0.8194 0.7979 1.6850 0.7848 1.6881 0.7829 0.7989 0.7888 1.6944 0.7923 1.6714 0.8061 0.7929 1.6797 0.8101 0.7988 1.6763 0.8066 0.8145 1.6732 0.7735 0.7963 1.6779 0.8081 0.7936 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7937 1.0141 0.9032 0.8326 0.1217 0.7708 0.1204 0.1183 0.7080 0.1098 0.6721 0.2422 0.6768 0.5424 0.6517 0.7875 0.1223 0.7903 0.1798 0.6383 0.7008 0.2747 0.1664 0.6861 0.7987 0.6861 0.7208 0.2256 0.1167 0.4958 0.5670 0.6240 0.7915 0 1 0 2 0 3 0 4 1 11 4 5 4 7 4 12 6 8 6 28 7 14 8 9 8 12 9 25 10 11 10 13 10 20 14 15 14 29 16 17 16 18 16 26 17 19 19 20 19 21 22 23 22 24 22 27 23 28 25 26 25 27 28 29 28 30 -0.013519836 -1010.462918130412 -2.00295 2.40458 0.40163 18.11079 -17.23213 0.87866 3.36045 -1.65042 1.71004 1.96407 4.99227 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:.5593,-1.8417,-.2518;.2606,-.8022,.6784;.8877,-2.9909,.4372;-.5782,-2.0661,-1.0448;1.6816,-1.3337,-1.0449;1.9952,-1.9941,-1.6681;1.95,1.6986,-1.0357;2.938,-.8316,.2025;1.4922,1.3456,-1.8181;.0708,1.7619,-1.5873;-1.6786,.0213,2.2475;-1.0241,-.4433,1.6897;1.5493,.3756,-1.7091;-1.6714,-.4241,3.0972;3.3836,-.4371,.9773;3.097,-.9855,1.7115;-2.3736,.0976,-1.5678;-3.0308,.0467,-.8306;-1.8547,-.7196,-1.5257;-3.9077,.0684,.614;-3.2173,.0247,1.3017;-4.3824,.888,.7634;-.4122,2.4515,1.2224;.552,2.3019,1.2571;-.8188,1.7658,1.7716;-.8723,2.0288,-1.2636;-1.5297,1.208,-1.4024;-.773,2.2324,-.2698;2.3194,1.9837,.8444;2.7158,1.0878,1.0019;2.9966,2.6259,1.0647; 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 1102.5229957913 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.072e-02 Time for diagonalization 0.019 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.173 sec Total time needed 0.193 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:.5593,-1.8417,-.2518;.2606,-.8022,.6784;.8877,-2.9909,.4372;-.5782,-2.0661,-1.0448;1.6816,-1.3337,-1.0449;1.9952,-1.9941,-1.6681;1.95,1.6986,-1.0357;2.938,-.8316,.2025;1.4922,1.3456,-1.8181;.0708,1.7619,-1.5873;-1.6786,.0213,2.2475;-1.0241,-.4433,1.6897;1.5493,.3756,-1.7091;-1.6714,-.4241,3.0972;3.3836,-.4371,.9773;3.097,-.9855,1.7115;-2.3736,.0976,-1.5678;-3.0308,.0467,-.8306;-1.8547,-.7196,-1.5257;-3.9077,.0684,.614;-3.2173,.0247,1.3017;-4.3824,.888,.7634;-.4122,2.4515,1.2224;.552,2.3019,1.2571;-.8188,1.7658,1.7716;-.8723,2.0288,-1.2636;-1.5297,1.208,-1.4024;-.773,2.2324,-.2698;2.3194,1.9837,.8444;2.7158,1.0878,1.0019;2.9966,2.6259,1.0647; -1010.56217341 1102.52299579 -2113.08516920 -3597.80920666 1484.72403746 -2014.98710056 1004.42492715 2.00611021 61.000028878736 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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 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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 1102.2548184518 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.076e-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 0.012 sec Total time needed 0.033 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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0.7886 1.6930 0.7921 1.6688 0.8068 0.7926 1.6796 0.8107 0.7988 1.6775 0.8068 0.8146 1.6738 0.7742 0.7963 1.6786 0.8076 0.7935 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.7936 1.0115 0.8988 0.8327 0.1202 0.7705 0.1196 0.1184 0.7074 0.1104 0.6721 0.2428 0.6764 0.5411 0.6541 0.7872 0.1201 0.7904 0.1784 0.6412 0.6971 0.2723 0.1641 0.6888 0.7987 0.6871 0.7198 0.2266 0.1160 0.4988 0.5659 0.6248 0.7915 0 1 0 2 0 3 0 4 1 11 4 5 4 7 4 12 6 8 6 28 7 14 8 9 8 12 9 25 10 11 10 13 10 20 14 15 14 29 16 17 16 18 16 26 17 19 19 20 19 21 22 23 22 24 22 27 23 28 25 26 25 27 28 29 28 30 -0.013517511 -1010.462992598447 -1.92552 2.36619 0.44067 18.08177 -17.20682 0.87494 3.47923 -1.77309 1.70614 1.96739 5.00072 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:.554,-1.8407,-.266;.2346,-.7873,.6437;.8802,-2.9771,.4496;-.5733,-2.0842,-1.0709;1.6834,-1.3394,-1.054;1.9816,-1.9917,-1.6931;1.9479,1.6976,-1.021;2.9401,-.8374,.194;1.4925,1.3475,-1.8064;.0736,1.7586,-1.5789;-1.6778,.0455,2.2544;-1.033,-.4268,1.6924;1.5522,.3772,-1.7026;-1.6644,-.3909,3.108;3.387,-.4411,.9669;3.1255,-1.0028,1.6995;-2.3584,.0781,-1.5592;-3.0234,.0229,-.8314;-1.8314,-.7346,-1.5124;-3.9181,.0565,.6149;-3.2308,.0295,1.305;-4.3995,.8751,.7464;-.4141,2.4648,1.225;.5502,2.3137,1.2624;-.8197,1.778,1.7741;-.8716,2.0265,-1.2582;-1.5246,1.2056,-1.3929;-.774,2.2374,-.2649;2.3197,1.9812,.8567;2.7132,1.0834,1.0094;3.0027,2.6192,1.0722; 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 1102.2897194463 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.074e-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 0.012 sec Total time needed 0.033 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:.554,-1.8407,-.266;.2346,-.7873,.6437;.8802,-2.9771,.4496;-.5733,-2.0842,-1.0709;1.6834,-1.3394,-1.054;1.9816,-1.9917,-1.6931;1.9479,1.6976,-1.021;2.9401,-.8374,.194;1.4925,1.3475,-1.8064;.0736,1.7586,-1.5789;-1.6778,.0455,2.2544;-1.033,-.4268,1.6924;1.5522,.3772,-1.7026;-1.6644,-.3909,3.108;3.387,-.4411,.9669;3.1255,-1.0028,1.6995;-2.3584,.0781,-1.5592;-3.0234,.0229,-.8314;-1.8314,-.7346,-1.5124;-3.9181,.0565,.6149;-3.2308,.0295,1.305;-4.3995,.8751,.7464;-.4141,2.4648,1.225;.5502,2.3137,1.2624;-.8197,1.778,1.7741;-.8716,2.0265,-1.2582;-1.5246,1.2056,-1.3929;-.774,2.2374,-.2649;2.3197,1.9812,.8567;2.7132,1.0834,1.0094;3.0027,2.6192,1.0722; -1010.56218617 1102.28971945 -2112.85190562 -3597.36435175 1484.51244613 -2014.97207721 1004.40989104 2.00612528 61.000032961045 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-11.0971 -10.9726 -10.7615 -10.5836 -10.5135 -10.4708 -10.3959 -10.2991 -10.0885 2.1841 2.8356 3.6020 3.7355 4.0775 4.6318 5.2821 5.5531 6.3687 6.9877 7.4139 7.5378 7.5887 7.7601 8.1687 8.6499 9.0193 9.5562 9.6796 9.9977 10.4165 10.8592 12.5576 13.2132 13.8219 15.2029 20.3693 20.9875 22.1491 22.5099 22.8732 22.9933 23.5532 23.5990 24.1132 24.3964 24.4988 24.8499 25.0869 25.1606 25.5749 25.9065 26.2698 26.3606 26.7396 27.0577 27.2931 27.6410 27.8652 28.2327 28.7259 28.9502 29.3519 29.8039 29.8652 30.2111 30.9842 31.1837 31.2701 31.7553 31.8585 32.1968 32.5083 32.5217 33.0150 33.1108 33.3924 33.5612 33.7614 34.0646 34.2297 34.4621 35.2254 35.4665 35.4855 35.6845 36.0073 36.5255 37.0166 37.4082 37.7896 37.9481 38.3001 39.5657 39.9836 40.5471 41.5174 43.2908 45.4670 46.1795 46.3357 46.6967 46.9418 47.1696 47.3694 47.4779 47.6917 47.7977 47.8703 47.9811 47.9818 48.0455 48.0963 48.1004 48.1796 48.2771 48.3165 48.4303 48.5296 48.6142 49.0963 49.1468 49.3060 49.4740 49.6943 49.8713 50.4118 50.8762 51.4151 51.7887 52.3072 52.5298 52.9746 53.2874 53.5005 53.9258 54.1772 54.5718 56.3221 56.6616 62.4160 65.7380 67.2595 67.3548 67.5363 67.8807 68.1538 68.3782 69.1575 69.3092 70.1121 71.5788 72.4230 72.7368 73.1195 73.2625 73.6664 74.1198 75.0346 75.2216 75.5215 78.2077 79.5823 83.8362 87.8217 89.2071 89.3769 270.6841 687.4721 688.8854 690.9440 693.0934 693.3151 694.2533 694.6749 695.7256 698.3881 890.3829 891.5063 899.3385 -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 0.713460 -0.431743 -0.369803 -0.394680 -0.759230 0.446615 0.445423 0.471442 -0.887413 0.492737 -0.877269 0.482153 0.469629 0.440756 -0.861391 0.436363 -0.904563 0.468920 0.472221 -0.856440 0.454327 0.426458 -0.886764 0.460551 0.447359 -0.899735 0.498069 0.484039 -0.883415 0.468057 0.433869 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 4.2865 9.4317 9.3698 9.3947 8.7592 0.5534 0.5546 0.5286 8.8874 0.5073 8.8773 0.5178 0.5304 0.5592 8.8614 0.5636 8.9046 0.5311 0.5278 8.8564 0.5457 0.5735 8.8868 0.5394 0.5526 8.8997 0.5019 0.5160 8.8834 0.5319 0.5661 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 0.7135 -0.4317 -0.3698 -0.3947 -0.7592 0.4466 0.4454 0.4714 -0.8874 0.4927 -0.8773 0.4822 0.4696 0.4408 -0.8614 0.4364 -0.9046 0.4689 0.4722 -0.8564 0.4543 0.4265 -0.8868 0.4606 0.4474 -0.8997 0.4981 0.4840 -0.8834 0.4681 0.4339 3.6368 0.9680 1.0436 1.0246 1.8847 0.7785 0.8196 0.7971 1.6852 0.7839 1.6892 0.7840 0.7989 0.7886 1.6929 0.7921 1.6689 0.8070 0.7926 1.6796 0.8109 0.7989 1.6771 0.8067 0.8145 1.6741 0.7749 0.7961 1.6787 0.8075 0.7935 3.6368 0.9680 1.0436 1.0246 1.8847 0.7785 0.8196 0.7971 1.6852 0.7839 1.6892 0.7840 0.7989 0.7886 1.6929 0.7921 1.6689 0.8070 0.7926 1.6796 0.8109 0.7989 1.6771 0.8067 0.8145 1.6741 0.7749 0.7961 1.6787 0.8075 0.7935 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.7942 1.0116 0.8981 0.8331 0.1198 0.7706 0.1194 0.1184 0.7072 0.1107 0.6722 0.2431 0.6765 0.5406 0.6546 0.7873 0.1194 0.7905 0.1781 0.6423 0.6964 0.2719 0.1632 0.6897 0.7988 0.6873 0.7192 0.2265 0.1157 0.4997 0.5658 0.6250 0.7915 0 1 0 2 0 3 0 4 1 11 4 5 4 7 4 12 6 8 6 28 7 14 8 9 8 12 9 25 10 11 10 13 10 20 14 15 14 29 16 17 16 18 16 26 17 19 19 20 19 21 22 23 22 24 22 27 23 28 25 26 25 27 28 29 28 30 -0.013518673 -1010.463012619327 -1.90848 2.35199 0.44351 18.08024 -17.20238 0.87786 3.50078 -1.79293 1.70785 1.97081 5.00940 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:.5509,-1.8409,-.266;.2231,-.7847,.6353;.8834,-2.9691,.4574;-.5719,-2.0989,-1.0726;1.6773,-1.3376,-1.0557;1.9733,-1.9869,-1.6989;1.9494,1.6994,-1.0159;2.9401,-.8386,.187;1.4942,1.352,-1.8027;.0759,1.762,-1.5765;-1.6771,.0545,2.2556;-1.0383,-.4213,1.6909;1.5512,.3811,-1.7013;-1.6589,-.3803,3.1107;3.3884,-.4444,.9601;3.1336,-1.0117,1.6918;-2.3516,.072,-1.5579;-3.0171,.0158,-.8311;-1.8249,-.7408,-1.5115;-3.9209,.051,.6143;-3.2361,.0327,1.3073;-4.4069,.868,.7393;-.414,2.4695,1.2256;.549,2.3146,1.2651;-.8245,1.7852,1.7746;-.8706,2.0269,-1.2561;-1.5179,1.2024,-1.3901;-.7733,2.2388,-.2631;2.3204,1.9782,.8606;2.7139,1.0802,1.0108;3.0041,2.6154,1.0754; 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 1102.3745626922 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.069e-02 Time for diagonalization 0.019 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 0.032 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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H H O H H O H H O H H O H H 4.2884 9.4308 9.3690 9.3950 8.7589 0.5535 0.5545 0.5286 8.8875 0.5073 8.8771 0.5180 0.5306 0.5593 8.8616 0.5636 8.9045 0.5314 0.5275 8.8559 0.5461 0.5736 8.8868 0.5395 0.5524 8.8995 0.5021 0.5160 8.8833 0.5318 0.5661 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 0.7116 -0.4308 -0.3690 -0.3950 -0.7589 0.4465 0.4455 0.4714 -0.8875 0.4927 -0.8771 0.4820 0.4694 0.4407 -0.8616 0.4364 -0.9045 0.4686 0.4725 -0.8559 0.4539 0.4264 -0.8868 0.4605 0.4476 -0.8995 0.4979 0.4840 -0.8833 0.4682 0.4339 3.6394 0.9692 1.0444 1.0241 1.8850 0.7786 0.8196 0.7972 1.6852 0.7839 1.6894 0.7842 0.7990 0.7887 1.6925 0.7921 1.6688 0.8073 0.7923 1.6799 0.8111 0.7989 1.6773 0.8066 0.8144 1.6745 0.7752 0.7961 1.6788 0.8074 0.7935 3.6394 0.9692 1.0444 1.0241 1.8850 0.7786 0.8196 0.7972 1.6852 0.7839 1.6894 0.7842 0.7990 0.7887 1.6925 0.7921 1.6688 0.8073 0.7923 1.6799 0.8111 0.7989 1.6773 0.8066 0.8144 1.6745 0.7752 0.7961 1.6788 0.8074 0.7935 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.7959 1.0124 0.8976 0.8334 0.1195 0.7706 0.1195 0.1185 0.7067 0.1111 0.6722 0.2435 0.6766 0.5402 0.6551 0.7873 0.1186 0.7905 0.1778 0.6434 0.6961 0.2710 0.1625 0.6908 0.7989 0.6878 0.7185 0.2269 0.1151 0.5009 0.5655 0.6253 0.7915 0 1 0 2 0 3 0 4 1 11 4 5 4 7 4 12 6 8 6 28 7 14 8 9 8 12 9 25 10 11 10 13 10 20 14 15 14 29 16 17 16 18 16 26 17 19 19 20 19 21 22 23 22 24 22 27 23 28 25 26 25 27 28 29 28 30 -0.013520406 -1010.463026333543 -1.88784 2.33240 0.44456 18.08825 -17.20632 0.88192 3.50044 -1.79504 1.70540 1.97074 5.00922 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:.547,-1.8428,-.2631;.2074,-.7854,.6292;.8887,-2.9611,.4687;-.5705,-2.1194,-1.0705;1.668,-1.3334,-1.0564;1.9621,-1.9789,-1.7042;1.9496,1.7049,-1.011;2.9373,-.8382,.1777;1.4967,1.3588,-1.7998;.0802,1.7715,-1.5746;-1.6789,.0663,2.2568;-1.0433,-.412,1.6911;1.5485,.3877,-1.6974;-1.6535,-.3653,3.1137;3.3919,-.4502,.9504;3.1401,-1.0213,1.68;-2.3417,.0654,-1.5572;-3.0091,.0091,-.8325;-1.8198,-.7502,-1.5126;-3.922,.0434,.6111;-3.2432,.0314,1.3098;-4.4144,.8573,.7316;-.4142,2.4728,1.2267;.5482,2.3174,1.2679;-.8275,1.7903,1.7762;-.8688,2.0288,-1.2542;-1.5077,1.1986,-1.3875;-.7722,2.2421,-.2613;2.323,1.9733,.863;2.7151,1.0744,1.0107;3.0071,2.6092,1.0803; 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 1102.3982052024 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.062e-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 0.159 sec Total time needed 0.180 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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H H O H H O H H O H H O H H 4.2905 9.4293 9.3681 9.3952 8.7590 0.5535 0.5543 0.5288 8.8875 0.5074 8.8767 0.5183 0.5308 0.5595 8.8617 0.5635 8.9043 0.5316 0.5274 8.8556 0.5463 0.5737 8.8870 0.5397 0.5519 8.8992 0.5020 0.5158 8.8833 0.5320 0.5661 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 0.7095 -0.4293 -0.3681 -0.3952 -0.7590 0.4465 0.4457 0.4712 -0.8875 0.4926 -0.8767 0.4817 0.4692 0.4405 -0.8617 0.4365 -0.9043 0.4684 0.4726 -0.8556 0.4537 0.4263 -0.8870 0.4603 0.4481 -0.8992 0.4980 0.4842 -0.8833 0.4680 0.4339 3.6424 0.9709 1.0454 1.0235 1.8850 0.7786 0.8196 0.7975 1.6853 0.7840 1.6899 0.7845 0.7993 0.7888 1.6923 0.7921 1.6689 0.8074 0.7921 1.6801 0.8110 0.7989 1.6770 0.8068 0.8143 1.6750 0.7752 0.7960 1.6788 0.8077 0.7934 3.6424 0.9709 1.0454 1.0235 1.8850 0.7786 0.8196 0.7975 1.6853 0.7840 1.6899 0.7845 0.7993 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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:.5468,-1.8435,-.2615;.2077,-.7887,.6344;.8889,-2.964,.4674;-.5706,-2.1173,-1.0693;1.6683,-1.3318,-1.0539;1.9629,-1.9771,-1.7018;1.9512,1.7055,-1.0121;2.9368,-.8393,.1779;1.4965,1.3595,-1.8;.0794,1.7719,-1.5751;-1.6794,.0668,2.2576;-1.0437,-.412,1.6916;1.5483,.3886,-1.6971;-1.6543,-.365,3.114;3.3908,-.4502,.9503;3.1379,-1.0208,1.6798;-2.343,.0671,-1.5583;-3.0097,.011,-.8329;-1.8216,-.7488,-1.5144;-3.9203,.0426,.6102;-3.2407,.0297,1.3079;-4.4132,.8558,.7324;-.4134,2.472,1.2268;.5489,2.3148,1.2678;-.8275,1.7901,1.7763;-.8696,2.0291,-1.2544;-1.509,1.1997,-1.3899;-.7735,2.2395,-.2608;2.3241,1.974,.8618;2.7168,1.0751,1.0087;3.0083,2.6099,1.0791; 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 1102.3339851990 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.064e-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 0.118 sec Total time needed 0.139 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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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:.5468,-1.8435,-.2615;.2077,-.7887,.6344;.8889,-2.964,.4674;-.5706,-2.1173,-1.0693;1.6683,-1.3318,-1.0539;1.9629,-1.9771,-1.7018;1.9512,1.7055,-1.0121;2.9368,-.8393,.1779;1.4965,1.3595,-1.8;.0794,1.7719,-1.5751;-1.6794,.0668,2.2576;-1.0437,-.412,1.6916;1.5483,.3886,-1.6971;-1.6543,-.365,3.114;3.3908,-.4502,.9503;3.1379,-1.0208,1.6798;-2.343,.0671,-1.5583;-3.0097,.011,-.8329;-1.8216,-.7488,-1.5144;-3.9203,.0426,.6102;-3.2407,.0297,1.3079;-4.4132,.8558,.7324;-.4134,2.472,1.2268;.5489,2.3148,1.2678;-.8275,1.7901,1.7763;-.8696,2.0291,-1.2544;-1.509,1.1997,-1.3899;-.7735,2.2395,-.2608;2.3241,1.974,.8618;2.7168,1.0751,1.0087;3.0083,2.6099,1.0791; 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 1102.3339851990 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.064e-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 0.012 sec Total time needed 0.033 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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