Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 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 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 H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:.3176,-2.67,-.5465;.6033,-2.6232,.4069;.2168,-3.5996,-.7691;1.9959,.1763,-.9896;1.6838,-1.821,-1.3255;-1.8918,.073,.8113;-1.7516,-.8945,-.8467;-2.521,-1.2957,-1.2589;1.6235,1.0454,-.5723;1.4255,.8891,.3999;-1.0675,-1.5968,-.784;.7222,1.2914,-1.0594;2.3216,-1.1277,-1.5934;3.2093,-1.4827,-1.5063;1.2306,-2.2463,1.8541;1.0053,-2.7057,2.6661;-1.6782,.7101,1.5133;-1.9967,1.5656,1.1977;.869,.5279,1.8692;1.19,1.0693,2.5967;-.1301,.6389,1.8206;-2.2512,3.1919,-.091;-3.1419,3.3555,-.4146;-1.9198,4.0485,.193;-.554,1.4728,-1.6667;-1.0599,.6422,-1.5671;-1.0983,2.1752,-1.2754;1.1621,-1.2917,2.032; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 621.9058249121 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 2.464e-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 0.180 sec Total time needed 0.197 sec 1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:.3176,-2.67,-.5465;.6033,-2.6232,.4069;.2168,-3.5996,-.7691;1.9959,.1763,-.9896;1.6838,-1.821,-1.3255;-1.8918,.073,.8113;-1.7516,-.8945,-.8467;-2.521,-1.2957,-1.2589;1.6235,1.0454,-.5723;1.4255,.8891,.3999;-1.0675,-1.5968,-.784;.7222,1.2914,-1.0594;2.3216,-1.1277,-1.5934;3.2093,-1.4827,-1.5063;1.2306,-2.2463,1.8541;1.0053,-2.7057,2.6661;-1.6782,.7101,1.5133;-1.9967,1.5656,1.1977;.869,.5279,1.8692;1.19,1.0693,2.5967;-.1301,.6389,1.8206;-2.2512,3.1919,-.091;-3.1419,3.3555,-.4146;-1.9198,4.0485,.193;-.554,1.4728,-1.6667;-1.0599,.6422,-1.5671;-1.0983,2.1752,-1.2754;1.1621,-1.2917,2.032; -686.93604542 621.90582491 -1308.84187033 -2172.94115669 864.09928635 -1369.63866898 682.70262356 2.00620097 45.000001396802 45.000001396802 90.000002793605 -45.138010506544 -4.026067284460 -49.164077791004 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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65.0663 65.5005 66.0631 66.4921 68.2484 68.6843 69.0279 69.4375 69.4804 69.7705 70.8655 72.2905 72.7540 74.2511 76.1875 683.2042 684.2669 685.0686 687.1589 689.4373 691.1498 691.5490 691.6772 694.1966 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 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 H -0.887953 0.479190 0.453345 0.504338 0.470420 0.454978 -0.882088 0.451194 -0.884597 0.490396 0.471698 0.502469 -0.865146 0.457667 -0.868918 0.447442 -0.876180 0.448292 -0.894012 0.457783 0.481559 -0.833113 0.459019 0.458815 -0.883223 0.463785 0.460648 0.462194 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 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 H 8.8880 0.5208 0.5467 0.4957 0.5296 0.5450 8.8821 0.5488 8.8846 0.5096 0.5283 0.4975 8.8651 0.5423 8.8689 0.5526 8.8762 0.5517 8.8940 0.5422 0.5184 8.8331 0.5410 0.5412 8.8832 0.5362 0.5394 0.5378 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 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0.6564 0.1224 0.5938 0.5079 0.1884 0.2604 0.7722 0.7822 0.6876 0.7332 0.2031 0.7711 0.5841 0.1124 0.7717 0.7720 0.6785 0.7024 0 1 0 2 0 4 0 10 1 14 3 8 3 12 4 12 5 6 5 16 6 7 6 10 6 25 8 9 8 11 9 18 11 24 12 13 14 15 14 27 16 17 16 20 18 19 18 20 18 27 21 22 21 23 24 25 24 26 -0.010717438 -686.868178720461 -1.55613 0.55525 -1.00089 -0.42319 0.47496 0.05177 1.11116 -0.38057 0.73060 1.24025 3.15247 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 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 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 H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:.3152,-2.6701,-.5453;.6115,-2.6262,.4052;.2184,-3.599,-.7725;1.9954,.1786,-.9909;1.6819,-1.8185,-1.3243;-1.8908,.072,.8132;-1.752,-.8961,-.8476;-2.5223,-1.2972,-1.2577;1.6247,1.0477,-.5716;1.4277,.8908,.4005;-1.0695,-1.599,-.7808;.7224,1.294,-1.0576;2.32,-1.1263,-1.5941;3.2077,-1.4819,-1.5072;1.2265,-2.2477,1.8547;.9971,-2.7052,2.6657;-1.6757,.7099,1.5138;-1.9952,1.5647,1.1974;.8699,.5294,1.8695;1.1908,1.0691,2.5979;-.1296,.6403,1.8197;-2.251,3.1901,-.093;-3.1413,3.3563,-.4158;-1.9166,4.0464,.1888;-.5547,1.473,-1.665;-1.0596,.6419,-1.5669;-1.1003,2.1744,-1.2738;1.1642,-1.2929,2.0322; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 621.9268866714 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 2.468e-02 Time for diagonalization 0.011 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.028 sec Total time needed 0.039 sec 1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:.3152,-2.6701,-.5453;.6115,-2.6262,.4052;.2184,-3.599,-.7725;1.9954,.1786,-.9909;1.6819,-1.8185,-1.3243;-1.8908,.072,.8132;-1.752,-.8961,-.8476;-2.5223,-1.2972,-1.2577;1.6247,1.0477,-.5716;1.4277,.8908,.4005;-1.0695,-1.599,-.7808;.7224,1.294,-1.0576;2.32,-1.1263,-1.5941;3.2077,-1.4819,-1.5072;1.2265,-2.2477,1.8547;.9971,-2.7052,2.6657;-1.6757,.7099,1.5138;-1.9952,1.5647,1.1974;.8699,.5294,1.8695;1.1908,1.0691,2.5979;-.1296,.6403,1.8197;-2.251,3.1901,-.093;-3.1413,3.3563,-.4158;-1.9166,4.0464,.1888;-.5547,1.473,-1.665;-1.0596,.6419,-1.5669;-1.1003,2.1744,-1.2738;1.1642,-1.2929,2.0322; -686.93604640 621.92688667 -1308.86293307 -2172.98487488 864.12194181 -1369.64125871 682.70521231 2.00619716 45.000009515408 45.000009515408 90.000019030817 -45.138376465489 -4.026106650346 -49.164483115835 0 1 2 3 4 5 6 7 8 9 10 11 12 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65.0689 65.5238 66.0800 66.5140 68.2453 68.6817 69.0352 69.4469 69.4817 69.7724 70.8864 72.3754 72.7978 74.2500 76.1477 683.2082 684.2666 685.0688 687.1753 689.4227 691.1539 691.5683 691.6878 694.1901 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 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 H -0.888200 0.479647 0.453257 0.504320 0.470061 0.455017 -0.882301 0.451058 -0.884514 0.490388 0.471937 0.502402 -0.864997 0.457647 -0.869245 0.447761 -0.876042 0.448428 -0.894187 0.457617 0.481633 -0.833041 0.459153 0.458818 -0.883552 0.463896 0.460734 0.462304 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 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 H 8.8882 0.5204 0.5467 0.4957 0.5299 0.5450 8.8823 0.5489 8.8845 0.5096 0.5281 0.4976 8.8650 0.5424 8.8692 0.5522 8.8760 0.5516 8.8942 0.5424 0.5184 8.8330 0.5408 0.5412 8.8836 0.5361 0.5393 0.5377 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 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0.7043 0.7784 0.6563 0.1223 0.5937 0.5080 0.1885 0.2604 0.7722 0.7819 0.6877 0.7332 0.2032 0.7712 0.5837 0.1122 0.7716 0.7720 0.6786 0.7018 0 1 0 2 0 4 0 10 1 14 3 8 3 12 4 12 5 6 5 16 6 7 6 10 6 25 8 9 8 11 9 18 11 24 12 13 14 15 14 27 16 17 16 20 18 19 18 20 18 27 21 22 21 23 24 25 24 26 -0.010716819 -686.868194329966 -1.54457 0.55140 -0.99317 -0.42377 0.47639 0.05262 1.10776 -0.37783 0.72993 1.23368 3.13576 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 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 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 H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:.3167,-2.67,-.5453;.6053,-2.623,.4075;.222,-3.5992,-.7722;1.9954,.1813,-.9901;1.6794,-1.8148,-1.3268;-1.8891,.0708,.8155;-1.7524,-.8992,-.8466;-2.5231,-1.2998,-1.2563;1.6257,1.051,-.571;1.4291,.8952,.4013;-1.0692,-1.6013,-.7813;.7227,1.2959,-1.0569;2.3187,-1.1233,-1.5953;3.2061,-1.4803,-1.5086;1.2245,-2.2502,1.8545;.9889,-2.707,2.6638;-1.6723,.7096,1.5147;-1.9926,1.5638,1.1976;.872,.5308,1.8697;1.1923,1.0691,2.5993;-.1282,.6397,1.8195;-2.2501,3.1883,-.0958;-3.1403,3.3567,-.4178;-1.9129,4.0444,.1835;-.5558,1.4724,-1.6629;-1.0591,.6405,-1.5659;-1.1029,2.1726,-1.2714;1.1641,-1.2954,2.0321; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 621.9554095345 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 2.471e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.022 sec 1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:.3167,-2.67,-.5453;.6053,-2.623,.4075;.222,-3.5992,-.7722;1.9954,.1813,-.9901;1.6794,-1.8148,-1.3268;-1.8891,.0708,.8155;-1.7524,-.8992,-.8466;-2.5231,-1.2998,-1.2563;1.6257,1.051,-.571;1.4291,.8952,.4013;-1.0692,-1.6013,-.7813;.7227,1.2959,-1.0569;2.3187,-1.1233,-1.5953;3.2061,-1.4803,-1.5086;1.2245,-2.2502,1.8545;.9889,-2.707,2.6638;-1.6723,.7096,1.5147;-1.9926,1.5638,1.1976;.872,.5308,1.8697;1.1923,1.0691,2.5993;-.1282,.6397,1.8195;-2.2501,3.1883,-.0958;-3.1403,3.3567,-.4178;-1.9129,4.0444,.1835;-.5558,1.4724,-1.6629;-1.0591,.6405,-1.5659;-1.1029,2.1726,-1.2714;1.1641,-1.2954,2.0321; -686.93604472 621.95540953 -1308.89145426 -2173.03806336 864.14660910 -1369.64140026 682.70535554 2.00619695 45.000013118249 45.000013118249 90.000026236498 -45.138458753869 -4.026134905104 -49.164593658973 0 1 2 3 4 5 6 7 8 9 10 11 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64.6325 65.0744 65.5308 66.0884 66.5134 68.2380 68.6826 69.0460 69.4587 69.4708 69.7871 70.8938 72.3998 72.8231 74.2484 76.1272 683.2066 684.2630 685.0656 687.1878 689.4181 691.1592 691.5841 691.6914 694.1877 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 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 H -0.888376 0.479510 0.453308 0.504229 0.470206 0.455046 -0.882448 0.451022 -0.884433 0.490392 0.471802 0.502378 -0.865106 0.457658 -0.868528 0.447743 -0.875827 0.448550 -0.894466 0.457575 0.481651 -0.832982 0.459303 0.458878 -0.883842 0.463767 0.460861 0.462133 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 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 H 8.8884 0.5205 0.5467 0.4958 0.5298 0.5450 8.8824 0.5490 8.8844 0.5096 0.5282 0.4976 8.8651 0.5423 8.8685 0.5523 8.8758 0.5514 8.8945 0.5424 0.5183 8.8330 0.5407 0.5411 8.8838 0.5362 0.5391 0.5379 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 1.0000 -0.8884 0.4795 0.4533 0.5042 0.4702 0.4550 -0.8824 0.4510 -0.8844 0.4904 0.4718 0.5024 -0.8651 0.4577 -0.8685 0.4477 -0.8758 0.4486 -0.8945 0.4576 0.4817 -0.8330 0.4593 0.4589 -0.8838 0.4638 0.4609 0.4621 1.6956 0.7924 0.7785 0.7710 0.7993 0.8088 1.6916 0.7805 1.7001 0.7886 0.7986 0.7694 1.6977 0.7753 1.6756 0.7834 1.6816 0.8084 1.6963 0.7749 0.7917 1.7297 0.7717 0.7721 1.6894 0.8051 0.8046 0.8020 1.6956 0.7924 0.7785 0.7710 0.7993 0.8088 1.6916 0.7805 1.7001 0.7886 0.7986 0.7694 1.6977 0.7753 1.6756 0.7834 1.6816 0.8084 1.6963 0.7749 0.7917 1.7297 0.7717 0.7721 1.6894 0.8051 0.8046 0.8020 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.6083 0.7759 0.1351 0.1393 0.1798 0.5362 0.2334 0.6607 0.1025 0.7044 0.7784 0.6562 0.1221 0.5937 0.5081 0.1886 0.2603 0.7722 0.7820 0.6882 0.7332 0.2034 0.7712 0.5834 0.1120 0.7715 0.7719 0.6789 0.7012 0 1 0 2 0 4 0 10 1 14 3 8 3 12 4 12 5 6 5 16 6 7 6 10 6 25 8 9 8 11 9 18 11 24 12 13 14 15 14 27 16 17 16 20 18 19 18 20 18 27 21 22 21 23 24 25 24 26 -0.010717943 -686.868203027612 -1.55528 0.55136 -1.00392 -0.42249 0.47772 0.05523 1.10623 -0.37457 0.73165 1.24347 3.16066 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 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 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 H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:.3178,-2.6695,-.5458;.6053,-2.6235,.4077;.2235,-3.5984,-.7739;1.9956,.1843,-.9904;1.6789,-1.8127,-1.3262;-1.887,.0699,.8168;-1.7535,-.9014,-.8439;-2.5239,-1.3013,-1.255;1.6258,1.0535,-.5707;1.4303,.8965,.4019;-1.0686,-1.6027,-.7834;.7219,1.2968,-1.0553;2.3168,-1.1206,-1.5962;3.2044,-1.4769,-1.5116;1.2219,-2.2514,1.8554;.981,-2.7083,2.6638;-1.6703,.7086,1.5161;-1.9913,1.5628,1.1993;.8737,.5312,1.87;1.1947,1.069,2.5998;-.1262,.642,1.8193;-2.2481,3.1876,-.0981;-3.1385,3.3556,-.4204;-1.9106,4.044,.1797;-.5564,1.4711,-1.6616;-1.0586,.6384,-1.5648;-1.1049,2.1706,-1.2704;1.1613,-1.2966,2.0328; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 622.0031920296 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 2.469e-02 Time for diagonalization 0.012 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.035 sec Total time needed 0.060 sec 1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 143.9946 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0.7042 0.7784 0.6561 0.1221 0.5936 0.5082 0.1888 0.2603 0.7722 0.7820 0.6882 0.7335 0.2035 0.7712 0.5833 0.1119 0.7715 0.7718 0.1002 0.6791 0.7006 0 1 0 2 0 4 0 10 1 14 3 8 3 12 4 12 5 6 5 16 6 7 6 10 6 25 8 9 8 11 9 18 11 24 12 13 14 15 14 27 16 17 16 20 18 19 18 20 18 27 21 22 21 23 21 26 24 25 24 26 -0.010719074 -686.868208193692 -1.55717 0.55068 -1.00649 -0.42171 0.47834 0.05663 1.09825 -0.37184 0.72641 1.24254 3.15827 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 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 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 H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 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1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 622.1169855595 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 2.466e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.018 sec Total time needed 0.032 sec 1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 143.9946 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0.1028 0.7038 0.7784 0.6559 0.1219 0.5935 0.5082 0.1888 0.2604 0.7724 0.7820 0.6884 0.7340 0.2033 0.7712 0.5834 0.1118 0.7714 0.7717 0.1015 0.6794 0.6995 0 1 0 2 0 4 0 10 1 14 3 8 3 12 4 12 5 6 5 16 6 7 6 10 6 25 8 9 8 11 9 18 11 24 12 13 14 15 14 27 16 17 16 20 18 19 18 20 18 27 21 22 21 23 21 26 24 25 24 26 -0.010721662 -686.868214731043 -1.56244 0.54930 -1.01314 -0.42678 0.48107 0.05430 1.09475 -0.36902 0.72573 1.24743 3.17072 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 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 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 H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 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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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 622.1767050780 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 2.467e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.049 sec Total time needed 0.056 sec 1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 143.9946 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64.5869 65.1422 65.5626 66.0795 66.5165 68.2266 68.6747 69.0375 69.4398 69.4688 69.8427 70.8896 72.4242 72.8136 74.2360 76.1861 683.2118 684.2631 685.0569 687.2165 689.4221 691.1931 691.5971 691.6876 694.2059 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 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 H -0.888468 0.479740 0.453392 0.504056 0.470322 0.455445 -0.882459 0.450973 -0.883992 0.490276 0.471813 0.502121 -0.865787 0.457431 -0.867795 0.447730 -0.875550 0.448437 -0.894232 0.457567 0.481469 -0.832925 0.459512 0.459119 -0.884816 0.463390 0.461141 0.462088 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 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 H 8.8885 0.5203 0.5466 0.4959 0.5297 0.5446 8.8825 0.5490 8.8840 0.5097 0.5282 0.4979 8.8658 0.5426 8.8678 0.5523 8.8755 0.5516 8.8942 0.5424 0.5185 8.8329 0.5405 0.5409 8.8848 0.5366 0.5389 0.5379 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 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0.6600 0.1030 0.7035 0.7784 0.6557 0.1219 0.5934 0.5082 0.1890 0.2605 0.7724 0.7819 0.6885 0.7346 0.2032 0.7712 0.5835 0.1117 0.7713 0.7716 0.1023 0.6795 0.6988 0 1 0 2 0 4 0 10 1 14 3 8 3 12 4 12 5 6 5 16 6 7 6 10 6 25 8 9 8 11 9 18 11 24 12 13 14 15 14 27 16 17 16 20 18 19 18 20 18 27 21 22 21 23 21 26 24 25 24 26 -0.010723085 -686.868222478746 -1.55719 0.54725 -1.00994 -0.42208 0.48094 0.05887 1.08153 -0.36577 0.71576 1.23925 3.14993 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 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 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 H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 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1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 622.1484082900 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 2.470e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.026 sec Total time needed 0.033 sec 1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 143.9946 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(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 2.470e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.017 sec Total time needed 0.024 sec 1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 143.9946 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