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 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H 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 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.0069,-1.4617,.0688;1.2286,-2.0624,-.0464;-1.0169,-2.4215,.1801;-.052,-.6079,1.1637;-.268,-.6447,-1.1824;-.4959,.3545,-1.0542;.4472,-.7517,-1.9323;-3.4043,-1.1002,-1.0646;3.237,.7451,-.9795;.1037,2.2205,1.9088;1.5083,-.8557,-2.9214;2.2443,-.251,-2.6185;-.8503,1.7889,-.8818;-1.7028,1.7982,-.4094;1.8704,-1.7457,-2.8784;-.2136,2.1755,-.2488;3.3719,.6949,-1.9575;3.388,1.5991,-2.2755;-3.439,-1.1151,-.1048;-2.6891,-1.6794,.144;.7637,2.5452,1.2393;.9994,3.4383,1.4984;-1.1346,1.6156,2.8317;-.8675,.705,2.9865;-1.8866,1.5415,2.2155;-3.0505,1.3546,.7847;-3.2291,.4183,.5121;-3.9018,1.7939,.8322;2.8719,.7612,.6644;2.1531,1.3674,.9162;2.5556,-.1166,.8939; 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 1093.7721683851 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 1.981e-02 Time for diagonalization 0.016 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 0.030 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;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.0069,-1.4617,.0688;1.2286,-2.0624,-.0464;-1.0169,-2.4215,.1801;-.052,-.6079,1.1637;-.268,-.6447,-1.1824;-.4959,.3545,-1.0542;.4472,-.7517,-1.9323;-3.4043,-1.1002,-1.0646;3.237,.7451,-.9795;.1037,2.2205,1.9088;1.5083,-.8557,-2.9214;2.2443,-.251,-2.6185;-.8503,1.7889,-.8818;-1.7028,1.7982,-.4094;1.8704,-1.7457,-2.8784;-.2136,2.1755,-.2488;3.3719,.6949,-1.9575;3.388,1.5991,-2.2755;-3.439,-1.1151,-.1048;-2.6891,-1.6794,.144;.7637,2.5452,1.2393;.9994,3.4383,1.4984;-1.1346,1.6156,2.8317;-.8675,.705,2.9865;-1.8866,1.5415,2.2155;-3.0505,1.3546,.7847;-3.2291,.4183,.5121;-3.9018,1.7939,.8322;2.8719,.7612,.6644;2.1531,1.3674,.9162;2.5556,-.1166,.8939; -1010.55602917 1093.77216839 -2104.32819756 -3580.56629953 1476.23810197 -2014.99566647 1004.43963729 2.00608936 61.000162861541 61.000162861541 122.000325723082 -64.263481646162 -5.530790917053 -69.794272563215 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 -681.5971 -681.5882 -681.4080 -531.1071 -531.0526 -530.9013 -530.8908 -530.6091 -530.6027 -530.5828 -530.2260 -530.1783 -192.1699 -35.5957 -34.3069 -34.2436 -31.4686 -31.2031 -30.9943 -30.7207 -30.6624 -30.4850 -30.2625 -30.2235 -29.8668 -17.6182 -17.4415 -17.0612 -16.8631 -16.6798 -16.5214 -16.4589 -16.3753 -16.2810 -16.0352 -15.8673 -15.2320 -14.9373 -13.9958 -13.5671 -13.3792 -13.1484 -13.0025 -12.7813 -12.6317 -12.4362 -12.1910 -12.1008 -11.9698 -11.6994 -11.5176 -11.3894 -11.1099 -10.9160 -10.7065 -10.6505 -10.5034 -10.3727 -10.3408 -10.1632 -9.9004 2.2693 3.0444 3.3875 3.8725 4.3357 4.3798 4.7127 5.4402 6.1484 7.0120 7.2182 7.4706 7.5164 8.2549 8.4280 8.5706 8.8178 9.1739 9.6135 9.8797 10.1011 11.0179 11.3766 13.5626 14.3454 15.3959 21.4992 21.9480 22.2966 22.9621 22.9692 23.0833 23.3663 23.8977 24.0417 24.2067 24.5639 24.7610 24.8938 25.5284 25.6534 26.0732 26.1746 26.3150 26.9654 27.0970 27.5858 27.6742 27.9749 28.5515 28.9122 29.1324 29.6098 29.8320 30.2279 30.4284 30.8237 31.3430 31.5539 31.6908 31.9298 32.0589 32.1524 32.5923 32.7334 33.1465 33.2798 33.5132 33.6038 33.8002 34.1273 34.5210 34.6516 35.3611 35.4803 35.9389 36.2577 36.6418 36.9397 37.2328 37.3802 37.6741 37.8560 38.6856 39.2643 39.9060 41.1460 41.8240 45.1908 45.6035 45.8596 46.5043 47.2915 47.4151 47.7025 47.7603 47.8243 47.9028 47.9095 47.9923 48.0645 48.1091 48.1904 48.2818 48.3700 48.4759 48.5555 48.6130 48.7483 48.7878 49.0609 49.2297 49.3696 49.6376 49.8009 49.9059 50.2198 50.6780 51.0803 51.4111 52.0461 52.9720 53.2399 53.3677 53.8105 54.3386 54.7473 54.8649 56.3042 56.7172 59.9906 66.3000 66.6169 67.2854 67.6027 68.0660 68.4429 68.8284 69.2393 69.3111 69.5557 70.5566 70.8069 73.1682 73.8659 73.9643 74.1853 74.9129 75.1722 75.3948 76.1942 77.5264 80.5724 82.5834 88.6450 89.1781 89.2165 270.3440 686.4929 688.9074 690.6015 692.1881 693.4468 694.2198 695.6963 696.1450 698.9179 890.8825 891.7287 899.9186 -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 H H O H O H H H O H O H O H O H H O H H O H H 0.722033 -0.377750 -0.385141 -0.400583 -0.830171 0.509847 0.519885 0.434537 0.466366 0.468805 -0.872306 0.474295 -0.894309 0.452367 0.440021 0.458351 -0.876260 0.422964 -0.858034 0.481354 -0.881642 0.433871 -0.863439 0.441620 0.455853 -0.883889 0.473613 0.435453 -0.876778 0.456615 0.452450 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 H H O H O H H H O H O H O H O H H O H H O H H 4.2780 9.3777 9.3851 9.4006 8.8302 0.4902 0.4801 0.5655 0.5336 0.5312 8.8723 0.5257 8.8943 0.5476 0.5600 0.5416 8.8763 0.5770 8.8580 0.5186 8.8816 0.5661 8.8634 0.5584 0.5441 8.8839 0.5264 0.5645 8.8768 0.5434 0.5475 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7220 -0.3777 -0.3851 -0.4006 -0.8302 0.5098 0.5199 0.4345 0.4664 0.4688 -0.8723 0.4743 -0.8943 0.4524 0.4400 0.4584 -0.8763 0.4230 -0.8580 0.4814 -0.8816 0.4339 -0.8634 0.4416 0.4559 -0.8839 0.4736 0.4355 -0.8768 0.4566 0.4525 3.6416 1.0312 1.0366 1.0051 1.7941 0.7650 0.7516 0.7935 0.8077 0.8064 1.6936 0.8013 1.6793 0.8150 0.7900 0.8120 1.6599 0.8017 1.6975 0.7839 1.6862 0.7936 1.6914 0.7955 0.8103 1.6837 0.8001 0.7925 1.6748 0.8099 0.7886 3.6416 1.0312 1.0366 1.0051 1.7941 0.7650 0.7516 0.7935 0.8077 0.8064 1.6936 0.8013 1.6793 0.8150 0.7900 0.8120 1.6599 0.8017 1.6975 0.7839 1.6862 0.7936 1.6914 0.7955 0.8103 1.6837 0.8001 0.7925 1.6748 0.8099 0.7886 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9715 0.9040 0.9277 0.7258 0.5109 0.4972 0.2470 0.2492 0.7917 0.6400 0.1665 0.6167 0.1846 0.6111 0.7849 0.1872 0.6938 0.6814 0.1180 0.1276 0.8006 0.6833 0.1718 0.7905 0.1116 0.7760 0.6948 0.1133 0.6251 0.7897 0.6948 0.7612 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 8 28 9 20 9 22 10 11 10 14 11 16 12 13 12 15 13 25 15 20 16 17 18 19 18 26 20 21 20 29 22 23 22 24 24 25 25 26 25 27 28 29 28 30 -0.013253172 -1010.460636097128 -1.33072 0.31869 -1.01202 17.74700 -16.04977 1.69723 -2.69805 2.47520 -0.22285 1.98858 5.05457 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 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H 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 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.004,-1.4607,.0687;1.2302,-2.0635,-.049;-1.0154,-2.4193,.1856;-.0452,-.6041,1.1625;-.2678,-.6457,-1.1828;-.4959,.3533,-1.0548;.4463,-.7526,-1.9334;-3.4049,-1.0988,-1.0658;3.235,.7452,-.977;.1015,2.2221,1.9082;1.5068,-.8543,-2.9236;2.2426,-.2503,-2.6195;-.8521,1.7885,-.8825;-1.7045,1.7966,-.4096;1.8686,-1.7433,-2.8815;-.2155,2.175,-.2493;3.3681,.6931,-1.9553;3.3946,1.5962,-2.2739;-3.4392,-1.1131,-.1061;-2.6903,-1.6782,.1439;.761,2.5455,1.2377;.9997,3.438,1.4955;-1.1345,1.6147,2.8333;-.8649,.7045,2.9845;-1.8868,1.5404,2.2176;-3.0506,1.354,.7849;-3.2293,.4175,.5123;-3.9015,1.7942,.8317;2.8722,.761,.6671;2.1516,1.3656,.917;2.5588,-.1174,.8985; 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 1093.8319333377 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 1.984e-02 Time for diagonalization 0.014 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 0.027 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;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.004,-1.4607,.0687;1.2302,-2.0635,-.049;-1.0154,-2.4193,.1856;-.0452,-.6041,1.1625;-.2678,-.6457,-1.1828;-.4959,.3533,-1.0548;.4463,-.7526,-1.9334;-3.4049,-1.0988,-1.0658;3.235,.7452,-.977;.1015,2.2221,1.9082;1.5068,-.8543,-2.9236;2.2426,-.2503,-2.6195;-.8521,1.7885,-.8825;-1.7045,1.7966,-.4096;1.8686,-1.7433,-2.8815;-.2155,2.175,-.2493;3.3681,.6931,-1.9553;3.3946,1.5962,-2.2739;-3.4392,-1.1131,-.1061;-2.6903,-1.6782,.1439;.761,2.5455,1.2377;.9997,3.438,1.4955;-1.1345,1.6147,2.8333;-.8649,.7045,2.9845;-1.8868,1.5404,2.2176;-3.0506,1.354,.7849;-3.2293,.4175,.5123;-3.9015,1.7942,.8317;2.8722,.761,.6671;2.1516,1.3656,.917;2.5588,-.1174,.8985; -1010.55602539 1093.83193334 -2104.38795873 -3580.69131291 1476.30335418 -2014.99677235 1004.44074695 2.00608824 61.000162754827 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H O H O H O H H O H H O H H 4.2774 9.3777 9.3856 9.4011 8.8298 0.4902 0.4801 0.5653 0.5335 0.5313 8.8723 0.5255 8.8945 0.5477 0.5600 0.5416 8.8767 0.5769 8.8580 0.5187 8.8816 0.5661 8.8633 0.5584 0.5442 8.8840 0.5263 0.5646 8.8766 0.5434 0.5475 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7226 -0.3777 -0.3856 -0.4011 -0.8298 0.5098 0.5199 0.4347 0.4665 0.4687 -0.8723 0.4745 -0.8945 0.4523 0.4400 0.4584 -0.8767 0.4231 -0.8580 0.4813 -0.8816 0.4339 -0.8633 0.4416 0.4558 -0.8840 0.4737 0.4354 -0.8766 0.4566 0.4525 3.6409 1.0313 1.0359 1.0045 1.7947 0.7651 0.7517 0.7934 0.8076 0.8065 1.6938 0.8010 1.6792 0.8152 0.7900 0.8119 1.6592 0.8016 1.6975 0.7839 1.6861 0.7936 1.6916 0.7956 0.8104 1.6835 0.7999 0.7926 1.6751 0.8099 0.7885 3.6409 1.0313 1.0359 1.0045 1.7947 0.7651 0.7517 0.7934 0.8076 0.8065 1.6938 0.8010 1.6792 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19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H 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 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.004,-1.4607,.0687;1.2302,-2.0635,-.049;-1.0154,-2.4193,.1856;-.0452,-.6041,1.1625;-.2678,-.6457,-1.1828;-.4959,.3533,-1.0548;.4463,-.7526,-1.9334;-3.4049,-1.0988,-1.0658;3.235,.7452,-.977;.1015,2.2221,1.9082;1.5068,-.8543,-2.9236;2.2426,-.2503,-2.6195;-.8521,1.7885,-.8825;-1.7045,1.7966,-.4096;1.8686,-1.7433,-2.8815;-.2155,2.175,-.2493;3.3681,.6931,-1.9553;3.3946,1.5962,-2.2739;-3.4392,-1.1131,-.1061;-2.6903,-1.6782,.1439;.761,2.5455,1.2377;.9997,3.438,1.4955;-1.1345,1.6147,2.8333;-.8649,.7045,2.9845;-1.8868,1.5404,2.2176;-3.0506,1.354,.7849;-3.2293,.4175,.5123;-3.9015,1.7942,.8317;2.8722,.761,.6671;2.1516,1.3656,.917;2.5588,-.1174,.8985; 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 1093.8319333377 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 1.984e-02 Time for diagonalization 0.016 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 0.028 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 O H O H O H H O H H O H H 4.2774 9.3777 9.3856 9.4011 8.8298 0.4902 0.4801 0.5653 0.5335 0.5313 8.8724 0.5254 8.8944 0.5478 0.5600 0.5416 8.8767 0.5769 8.8580 0.5187 8.8817 0.5661 8.8633 0.5584 0.5442 8.8840 0.5263 0.5646 8.8766 0.5434 0.5475 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7226 -0.3777 -0.3856 -0.4011 -0.8298 0.5098 0.5199 0.4347 0.4665 0.4687 -0.8724 0.4746 -0.8944 0.4522 0.4400 0.4584 -0.8767 0.4231 -0.8580 0.4813 -0.8817 0.4339 -0.8633 0.4416 0.4558 -0.8840 0.4737 0.4354 -0.8766 0.4566 0.4525 3.6409 1.0313 1.0360 1.0045 1.7946 0.7651 0.7516 0.7934 0.8076 0.8065 1.6937 0.8010 1.6793 0.8152 0.7900 0.8119 1.6592 0.8016 1.6975 0.7839 1.6861 0.7936 1.6915 0.7956 0.8104 1.6836 0.7999 0.7926 1.6751 0.8099 0.7885 3.6409 1.0313 1.0360 1.0045 1.7946 0.7651 0.7516 0.7934 0.8076 0.8065 1.6937 0.8010 1.6793 0.8152 0.7900 0.8119 1.6592 0.8016 1.6975 0.7839 1.6861 0.7936 1.6915 0.7956 0.8104 1.6836 0.7999 0.7926 1.6751 0.8099 0.7885 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9718 0.9037 0.9267 0.7262 0.5110 0.4971 0.2471 0.2493 0.7915 0.6398 0.1666 0.6168 0.1846 0.6111 0.7850 0.1870 0.6937 0.6813 0.1182 0.1276 0.8005 0.6835 0.1720 0.7905 0.1114 0.7759 0.6950 0.1131 0.6248 0.7897 0.6949 0.7614 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 8 28 9 20 9 22 10 11 10 14 11 16 12 13 12 15 13 25 15 20 16 17 18 19 18 26 20 21 20 29 22 23 22 24 24 25 25 26 25 27 28 29 28 30 -0.013253581 -1010.460652295062 -1.34850 0.34616 -1.00233 17.73273 -16.04031 1.69243 -2.70372 2.47566 -0.22806 1.98015 5.03314