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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.4334,-1.7147,.0875;-.5068,-1.4659,-.9427;.0853,-2.8666,.7406;1.7118,-1.7805,-.4717;.4276,-.5707,1.0612;1.1433,.1839,.9974;-.4887,-.1592,1.304;.1733,3.6239,1.9388;-1.0667,1.9527,-1.1873;-1.8125,.4673,1.5286;-1.9108,1.162,.8525;2.0451,1.3249,.8954;1.5516,2.1775,.9732;-2.4375,-.2517,1.3008;2.4414,1.3129,.0128;.5069,3.5141,1.0458;-.2661,3.2618,.5038;-1.5325,2.4349,-.448;-2.2184,2.967,-.8567;-.3229,1.0596,-2.3174;.647,1.0801,-2.2818;-.5384,.1444,-2.1002;2.4522,.5452,-1.8386;3.1727,.5056,-2.47;2.3254,-.3577,-1.507;-3.0787,-1.8308,.7185;-2.7208,-2.4923,1.3171;-2.5725,-1.9564,-.0903; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 953.3504007253 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 1.879e-02 Time for diagonalization 0.015 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 0.029 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 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.4334,-1.7147,.0875;-.5068,-1.4659,-.9427;.0853,-2.8666,.7406;1.7118,-1.7805,-.4717;.4276,-.5707,1.0612;1.1433,.1839,.9974;-.4887,-.1592,1.304;.1733,3.6239,1.9388;-1.0667,1.9527,-1.1873;-1.8125,.4673,1.5286;-1.9108,1.162,.8525;2.0451,1.3249,.8954;1.5516,2.1775,.9732;-2.4375,-.2517,1.3008;2.4414,1.3129,.0128;.5069,3.5141,1.0458;-.2661,3.2618,.5038;-1.5325,2.4349,-.448;-2.2184,2.967,-.8567;-.3229,1.0596,-2.3174;.647,1.0801,-2.2818;-.5384,.1444,-2.1002;2.4522,.5452,-1.8386;3.1727,.5056,-2.47;2.3254,-.3577,-1.507;-3.0787,-1.8308,.7185;-2.7208,-2.4923,1.3171;-2.5725,-1.9564,-.0903; -934.26994880 953.35040073 -1887.62034952 -3194.58269853 1306.96234900 -1862.88053034 928.61058154 2.00609445 55.999956602634 55.999956602634 111.999913205269 -59.250281817583 -5.082304117848 -64.332585935431 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 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 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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 -681.9013 -681.8513 -681.3029 -531.3314 -531.0846 -531.0645 -530.8592 -530.7018 -530.5882 -530.5290 -530.5132 -192.3168 -35.7200 -34.5290 -34.2438 -31.4863 -31.3153 -31.1451 -30.9200 -30.7275 -30.5431 -30.3079 -30.1478 -17.8255 -17.4459 -17.3376 -17.0828 -16.6435 -16.5644 -16.5242 -16.4991 -16.4386 -15.9630 -15.2653 -15.1119 -13.9131 -13.6072 -13.4832 -13.0895 -13.0267 -12.7579 -12.6531 -12.4763 -12.2950 -12.1457 -11.9468 -11.7403 -11.4992 -11.2386 -11.0763 -10.8872 -10.6312 -10.5379 -10.4504 -10.2812 -10.2432 2.1761 2.9179 3.2364 3.8840 4.6383 5.2285 5.6731 5.7906 5.9997 6.9848 7.3639 7.4833 7.8754 8.4245 8.6301 8.8513 9.1521 9.3227 9.9074 10.7746 11.4781 13.2311 14.3814 15.0822 21.3440 21.9474 22.3707 22.9168 23.0363 23.2035 23.8577 24.2230 24.3441 24.6678 24.8036 25.1395 25.5682 25.9405 26.0716 26.4947 26.7677 27.0926 27.5245 27.7807 27.9566 28.4032 28.7470 29.4829 29.6986 29.8065 30.0703 30.4972 30.6334 30.9788 31.2162 31.6114 32.0013 32.4043 32.8018 32.8898 32.9877 33.2821 33.4215 34.0253 34.3384 34.5456 34.5731 35.0931 35.2663 36.0597 36.2822 36.6405 36.9310 37.2048 37.5980 38.1072 39.2887 40.6923 40.8835 41.3074 42.0403 44.9449 45.6590 45.8470 46.8801 47.1003 47.3329 47.4610 47.5367 47.7118 47.7763 47.8384 47.9445 47.9841 48.1835 48.2171 48.2884 48.3460 48.5094 48.5674 48.6144 48.7867 48.8556 49.1851 49.5648 49.6677 49.8931 50.7813 51.6823 51.8867 52.3987 52.6009 53.1548 53.2632 53.4495 53.7522 54.5692 55.4899 57.3773 60.1899 64.8880 66.0633 66.5464 67.7060 67.7608 67.9453 68.8456 69.0710 69.4171 69.9380 70.2260 72.3113 73.1733 73.2838 73.6122 73.7488 74.9854 76.0208 77.2108 80.9889 82.7735 88.2876 88.8879 89.6588 270.3640 687.5294 688.5660 688.9404 691.8387 693.2354 695.0316 695.7549 698.7752 890.3398 891.7003 899.7563 -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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.744290 -0.418838 -0.353397 -0.391309 -0.814408 0.513319 0.506953 0.427765 0.473619 -0.897071 0.452161 -0.895532 0.464160 0.458799 0.449075 -0.861306 0.455644 -0.887906 0.436849 -0.881057 0.453837 0.454907 -0.867002 0.441237 0.471103 -0.829513 0.442898 0.450724 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2557 9.4188 9.3534 9.3913 8.8144 0.4867 0.4930 0.5722 0.5264 8.8971 0.5478 8.8955 0.5358 0.5412 0.5509 8.8613 0.5444 8.8879 0.5632 8.8811 0.5462 0.5451 8.8670 0.5588 0.5289 8.8295 0.5571 0.5493 5.0000 9.0000 9.0000 9.0000 8.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7443 -0.4188 -0.3534 -0.3913 -0.8144 0.5133 0.5070 0.4278 0.4736 -0.8971 0.4522 -0.8955 0.4642 0.4588 0.4491 -0.8613 0.4556 -0.8879 0.4368 -0.8811 0.4538 0.4549 -0.8670 0.4412 0.4711 -0.8295 0.4429 0.4507 3.5977 0.9901 1.0611 1.0242 1.8077 0.7608 0.7673 0.7977 0.8010 1.6735 0.8146 1.6717 0.8119 0.8124 0.8089 1.6765 0.8117 1.6812 0.7914 1.6784 0.8100 0.8014 1.6897 0.7890 0.7886 1.7157 0.7878 0.7938 3.5977 0.9901 1.0611 1.0242 1.8077 0.7608 0.7673 0.7977 0.8010 1.6735 0.8146 1.6717 0.8119 0.8124 0.8089 1.6765 0.8117 1.6812 0.7914 1.6784 0.8100 0.8014 1.6897 0.7890 0.7886 1.7157 0.7878 0.7938 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8413 1.0239 0.8886 0.7481 0.4943 0.5078 0.2564 0.2524 0.7981 0.6083 0.1898 0.6934 0.6731 0.1164 0.6417 0.7231 0.1680 0.1379 0.6809 0.1287 0.7889 0.7112 0.7282 0.7865 0.6888 0.7835 0.7552 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 8 19 9 10 9 13 10 17 11 12 11 14 12 15 13 25 15 16 16 17 17 18 19 20 19 21 22 23 22 24 25 26 25 27 -0.011960906 -934.181467317984 -4.43085 4.13129 -0.29956 19.96824 -18.56111 1.40713 -0.49046 -0.46075 -0.95121 1.72469 4.38382 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.4335,-1.7146,.0894;-.5067,-1.4656,-.9416;.0859,-2.8671,.741;1.7123,-1.7792,-.4698;.4265,-.5711,1.0632;1.1424,.183,.9986;-.4903,-.1585,1.3041;.1776,3.6298,1.9373;-1.0637,1.9566,-1.1851;-1.8142,.4667,1.5277;-1.9125,1.1627,.8531;2.045,1.3241,.8943;1.5517,2.1764,.973;-2.4388,-.2519,1.2977;2.4398,1.3117,.0111;.508,3.5138,1.0444;-.2668,3.2607,.5057;-1.5349,2.4362,-.4473;-2.2189,2.9683,-.8586;-.3238,1.0607,-2.3148;.6463,1.0804,-2.2815;-.5389,.1453,-2.0976;2.4542,.5444,-1.8379;3.1739,.5053,-2.4704;2.3218,-.36,-1.5122;-3.0773,-1.8336,.717;-2.7213,-2.4962,1.3155;-2.567,-1.9568,-.0898; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 953.3496130751 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 1.878e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.017 sec Total time needed 0.031 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 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.4335,-1.7146,.0894;-.5067,-1.4656,-.9416;.0859,-2.8671,.741;1.7123,-1.7792,-.4698;.4265,-.5711,1.0632;1.1424,.183,.9986;-.4903,-.1585,1.3041;.1776,3.6298,1.9373;-1.0637,1.9566,-1.1851;-1.8142,.4667,1.5277;-1.9125,1.1627,.8531;2.045,1.3241,.8943;1.5517,2.1764,.973;-2.4388,-.2519,1.2977;2.4398,1.3117,.0111;.508,3.5138,1.0444;-.2668,3.2607,.5057;-1.5349,2.4362,-.4473;-2.2189,2.9683,-.8586;-.3238,1.0607,-2.3148;.6463,1.0804,-2.2815;-.5389,.1453,-2.0976;2.4542,.5444,-1.8379;3.1739,.5053,-2.4704;2.3218,-.36,-1.5122;-3.0773,-1.8336,.717;-2.7213,-2.4962,1.3155;-2.567,-1.9568,-.0898; -934.26997019 953.34961308 -1887.61958326 -3194.57880519 1306.95922192 -1862.88002195 928.61005176 2.00609504 55.999954579790 55.999954579790 111.999909159581 -59.250280726777 -5.082298218009 -64.332578944785 0 1 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15 16 16 17 17 18 19 20 19 21 22 23 22 24 25 26 25 27 -0.011961258 -934.181459951750 -4.43127 4.13280 -0.29847 19.97068 -18.55826 1.41242 -0.50595 -0.44903 -0.95498 1.73090 4.39959 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 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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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 953.3845372696 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 1.876e-02 Time for diagonalization 0.027 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.052 sec Total time needed 0.099 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 4 195.8014096 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5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.744555 -0.419735 -0.352648 -0.391831 -0.813832 0.513528 0.507074 0.427834 0.473629 -0.896639 0.452345 -0.895918 0.464214 0.458829 0.449078 -0.861675 0.455682 -0.887963 0.436833 -0.881069 0.453780 0.454997 -0.867060 0.441271 0.471187 -0.830004 0.442641 0.450895 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2554 9.4197 9.3526 9.3918 8.8138 0.4865 0.4929 0.5722 0.5264 8.8966 0.5477 8.8959 0.5358 0.5412 0.5509 8.8617 0.5443 8.8880 0.5632 8.8811 0.5462 0.5450 8.8671 0.5587 0.5288 8.8300 0.5574 0.5491 5.0000 9.0000 9.0000 9.0000 8.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7446 -0.4197 -0.3526 -0.3918 -0.8138 0.5135 0.5071 0.4278 0.4736 -0.8966 0.4523 -0.8959 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16 16 17 17 18 19 20 19 21 22 23 22 24 25 26 25 27 -0.011960879 -934.181468423672 -4.42836 4.13218 -0.29618 19.97238 -18.55599 1.41639 -0.51345 -0.43092 -0.94437 1.72792 4.39203 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.4331,-1.7147,.0937;-.5066,-1.4648,-.939;.0866,-2.869,.7415;1.7126,-1.7766,-.4652;.4228,-.5731,1.0688;1.1389,.1799,1.0017;-.4952,-.1584,1.3051;.1902,3.6455,1.9313;-1.0699,1.9606,-1.1817;-1.818,.4648,1.5248;-1.9183,1.1621,.8517;2.0437,1.3205,.891;1.553,2.1742,.9682;-2.4413,-.2548,1.2947;2.4372,1.3037,.0072;.5139,3.5168,1.0376;-.2652,3.2653,.5047;-1.5391,2.4416,-.4436;-2.2223,2.9751,-.8547;-.3258,1.0637,-2.307;.6442,1.0845,-2.2775;-.5393,.1485,-2.0873;2.4534,.5404,-1.8416;3.1764,.5039,-2.4704;2.3247,-.363,-1.5124;-3.0716,-1.8399,.708;-2.7224,-2.5029,1.3099;-2.5519,-1.9626,-.093; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 953.4400016140 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 1.874e-02 Time for diagonalization 0.027 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 0.038 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 4 195.8014096 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16 16 17 17 18 19 20 19 21 22 23 22 24 25 26 25 27 -0.011961611 -934.181470282732 -4.42621 4.13230 -0.29391 19.97731 -18.55514 1.42217 -0.52229 -0.41894 -0.94123 1.73057 4.39876 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.4331,-1.7147,.0937;-.5066,-1.4648,-.939;.0866,-2.869,.7415;1.7126,-1.7766,-.4652;.4228,-.5731,1.0688;1.1389,.1799,1.0017;-.4952,-.1584,1.3051;.1902,3.6455,1.9313;-1.0699,1.9606,-1.1817;-1.818,.4648,1.5248;-1.9183,1.1621,.8517;2.0437,1.3205,.891;1.553,2.1742,.9682;-2.4413,-.2548,1.2947;2.4372,1.3037,.0072;.5139,3.5168,1.0376;-.2652,3.2653,.5047;-1.5391,2.4416,-.4436;-2.2223,2.9751,-.8547;-.3258,1.0637,-2.307;.6442,1.0845,-2.2775;-.5393,.1485,-2.0873;2.4534,.5404,-1.8416;3.1764,.5039,-2.4704;2.3247,-.363,-1.5124;-3.0716,-1.8399,.708;-2.7224,-2.5029,1.3099;-2.5519,-1.9626,-.093; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 953.4400016140 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 1.874e-02 Time for diagonalization 0.025 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.055 sec Total time needed 0.093 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 4 195.8014096 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