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 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 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.8671,-2.2947,.7211;.8784,-1.602,1.4034;1.24,-1.8578,-.0647;-2.1366,-1.3607,-.3399;-.6828,-2.6775,.4002;1.2478,.1672,3.15;-.3911,.5958,-2.2839;-.2682,1.4623,-1.8589;2.3298,1.3499,.4672;1.7032,2.0133,.1308;-1.1659,.2145,-1.8326;2.3506,.6726,-.2309;-1.6296,-2.8092,.1152;-1.6033,-3.4786,-.5705;-2.3821,-.4275,-.6008;-3.3253,-.4298,-.773;.8825,.088,2.267;1.4924,.5916,1.6597;.0434,2.7174,-.4833;-.1708,3.6507,-.5269;-.5441,2.3153,.2175;1.7243,-.6745,-1.4169;.9155,-.2305,-1.8003;2.2637,-.9501,-2.16;-1.4006,1.4344,1.2796;-1.8451,.7652,.7296;-.7295,.9464,1.7879; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 616.8473406590 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 2.894e-02 Time for diagonalization 0.041 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 0.092 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 4 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.8671,-2.2947,.7211;.8784,-1.602,1.4034;1.24,-1.8578,-.0647;-2.1366,-1.3607,-.3399;-.6828,-2.6775,.4002;1.2478,.1672,3.15;-.3911,.5958,-2.2839;-.2682,1.4623,-1.8589;2.3298,1.3499,.4672;1.7032,2.0133,.1308;-1.1659,.2145,-1.8326;2.3506,.6726,-.2309;-1.6296,-2.8092,.1152;-1.6033,-3.4786,-.5705;-2.3821,-.4275,-.6008;-3.3253,-.4298,-.773;.8825,.088,2.267;1.4924,.5916,1.6597;.0434,2.7174,-.4833;-.1708,3.6507,-.5269;-.5441,2.3153,.2175;1.7243,-.6745,-1.4169;.9155,-.2305,-1.8003;2.2637,-.9501,-2.16;-1.4006,1.4344,1.2796;-1.8451,.7652,.7296;-.7295,.9464,1.7879; -686.55589461 616.84734066 -1303.40323526 -2176.42076150 873.01752624 -1368.93788016 682.38198556 2.00611668 44.999997799460 44.999997799460 89.999995598920 -45.101486982387 -4.025729612392 -49.127216594779 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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-11.7502 -11.6416 -10.9360 -10.2976 -10.1778 -10.1644 -10.1090 -9.9317 -9.7711 -9.6980 -9.6682 -9.5004 2.5891 3.5515 3.8017 3.8850 4.3821 5.8863 6.1894 6.3002 6.3912 8.1875 8.4593 8.6617 8.7969 9.2421 9.5729 9.6949 10.0047 10.3703 21.9900 22.3009 22.9713 23.1767 23.3080 23.7596 24.1307 24.2082 24.4913 24.8399 25.0323 25.2442 25.5518 26.1947 26.7707 26.8743 27.0379 27.3738 27.7982 27.9265 28.6112 28.9611 29.2330 29.7007 30.0549 30.1920 30.5819 31.2410 31.3540 31.4911 32.3363 32.6583 32.7809 32.8916 33.0261 33.9506 34.2868 34.7430 34.9618 35.6111 36.8397 38.1605 38.4919 38.6251 39.1318 46.4584 47.4863 48.0718 48.1835 48.2797 48.3718 48.3861 48.4711 48.5110 48.5811 48.5981 48.6606 48.7299 48.8096 48.8264 48.9143 49.0361 49.0773 49.1606 49.2023 49.3128 49.3667 49.8354 50.2387 50.7276 51.1855 51.6793 53.2064 53.3324 53.5988 53.8809 53.9841 54.3958 54.6638 54.9258 55.4250 67.7741 68.4562 68.9132 69.0701 69.4956 69.9472 69.9671 70.2905 70.5867 73.8216 74.2875 74.4339 74.8227 75.5762 75.8247 75.9843 76.5340 77.4790 686.6448 688.7554 691.2512 692.5573 694.1736 695.5352 695.6678 696.1494 696.4595 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 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 -0.902145 0.446886 0.445664 0.470481 0.467543 0.428412 -0.899423 0.446130 -0.889864 0.444517 0.449098 0.444956 -0.880019 0.418120 -0.887911 0.428057 -0.883677 0.458698 -0.888857 0.427010 0.459346 -0.888380 0.462954 0.427444 -0.899253 0.447176 0.447039 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 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 8.9021 0.5531 0.5543 0.5295 0.5325 0.5716 8.8994 0.5539 8.8899 0.5555 0.5509 0.5550 8.8800 0.5819 8.8879 0.5719 8.8837 0.5413 8.8889 0.5730 0.5407 8.8884 0.5370 0.5726 8.8993 0.5528 0.5530 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 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21 3 12 3 14 4 12 5 16 6 7 6 10 6 22 7 18 8 9 8 11 8 17 9 18 10 14 11 21 12 13 14 15 14 25 16 17 16 26 18 19 18 20 20 24 21 22 21 23 24 25 24 26 -0.010673739 -686.483336071478 -0.38921 0.01068 -0.37853 0.21030 -0.06284 0.14746 -0.67322 0.10067 -0.57256 0.70203 1.78442 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 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 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.8677,-2.2918,.7207;.8785,-1.5985,1.4023;1.2384,-1.8554,-.0663;-2.1362,-1.3627,-.3463;-.6812,-2.6761,.3988;1.2463,.1687,3.1498;-.388,.5969,-2.282;-.2668,1.4634,-1.8566;2.3286,1.3514,.4682;1.7025,2.0139,.13;-1.164,.215,-1.8334;2.3505,.6724,-.2281;-1.6292,-2.8081,.1182;-1.6058,-3.4806,-.5645;-2.3828,-.4278,-.6003;-3.3256,-.4295,-.7739;.8798,.0936,2.2672;1.5031,.5764,1.6564;.0439,2.7195,-.4805;-.1716,3.6522,-.5261;-.5511,2.3154,.213;1.7284,-.6711,-1.4177;.9107,-.238,-1.7959;2.263,-.9485,-2.1633;-1.4004,1.4338,1.2777;-1.8458,.7641,.7288;-.7315,.9457,1.7888; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 616.9308852842 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 2.896e-02 Time for diagonalization 0.007 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 0.020 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 4 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.8677,-2.2918,.7207;.8785,-1.5985,1.4023;1.2384,-1.8554,-.0663;-2.1362,-1.3627,-.3463;-.6812,-2.6761,.3988;1.2463,.1687,3.1498;-.388,.5969,-2.282;-.2668,1.4634,-1.8566;2.3286,1.3514,.4682;1.7025,2.0139,.13;-1.164,.215,-1.8334;2.3505,.6724,-.2281;-1.6292,-2.8081,.1182;-1.6058,-3.4806,-.5645;-2.3828,-.4278,-.6003;-3.3256,-.4295,-.7739;.8798,.0936,2.2672;1.5031,.5764,1.6564;.0439,2.7195,-.4805;-.1716,3.6522,-.5261;-.5511,2.3154,.213;1.7284,-.6711,-1.4177;.9107,-.238,-1.7959;2.263,-.9485,-2.1633;-1.4004,1.4338,1.2777;-1.8458,.7641,.7288;-.7315,.9457,1.7888; -686.55588210 616.93088528 -1303.48676738 -2176.59024180 873.10347442 -1368.94023544 682.38435335 2.00611317 44.999995393603 44.999995393603 89.999990787205 -45.101808350626 -4.025808086135 -49.127616436761 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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0.7039 0 1 0 2 0 4 1 16 2 21 3 12 3 14 4 12 5 16 6 7 6 10 6 22 7 18 8 9 8 11 8 17 9 18 10 14 11 21 12 13 14 15 14 25 16 17 16 26 18 19 18 20 20 24 21 22 21 23 24 25 24 26 -0.010676743 -686.483310623321 -0.40175 0.01290 -0.38885 0.17058 -0.05392 0.11665 -0.69049 0.10388 -0.58662 0.71339 1.81330 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 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 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.8676,-2.2922,.7201;.8783,-1.5993,1.402;1.2389,-1.8558,-.0666;-2.1378,-1.3625,-.3434;-.6816,-2.6759,.3991;1.2464,.1683,3.1498;-.3882,.5967,-2.2819;-.2665,1.4631,-1.8564;2.329,1.3496,.4677;1.7031,2.013,.1305;-1.164,.2149,-1.8329;2.3501,.6714,-.2294;-1.6294,-2.8082,.1182;-1.6058,-3.481,-.5641;-2.3831,-.4283,-.6011;-3.3261,-.4291,-.774;.8813,.0913,2.2667;1.4978,.5845,1.6578;.0434,2.7192,-.481;-.1716,3.652,-.5257;-.5477,2.3155,.2162;1.7273,-.6727,-1.4183;.9133,-.2343,-1.7983;2.2641,-.9491,-2.1627;-1.4002,1.4332,1.2772;-1.8451,.7632,.7282;-.7307,.9455,1.7881; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 616.9472195292 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 2.894e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.017 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 4 143.9946 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76.0198 76.5312 77.4905 686.6551 688.7525 691.2569 692.5642 694.1726 695.5345 695.6722 696.1632 696.4683 -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 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 -0.902041 0.446741 0.445522 0.470371 0.467475 0.428393 -0.899315 0.446262 -0.890174 0.444832 0.448968 0.445091 -0.879906 0.418038 -0.887929 0.428056 -0.883892 0.458928 -0.889021 0.426900 0.459610 -0.888605 0.463041 0.427625 -0.899602 0.447185 0.447449 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 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 8.9020 0.5533 0.5545 0.5296 0.5325 0.5716 8.8993 0.5537 8.8902 0.5552 0.5510 0.5549 8.8799 0.5820 8.8879 0.5719 8.8839 0.5411 8.8890 0.5731 0.5404 8.8886 0.5370 0.5724 8.8996 0.5528 0.5526 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 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0 1 0 2 0 4 1 16 2 21 3 12 3 14 4 12 5 16 6 7 6 10 6 22 7 18 8 9 8 11 8 17 9 18 10 14 11 21 12 13 14 15 14 25 16 17 16 26 18 19 18 20 20 24 21 22 21 23 24 25 24 26 -0.010676923 -686.483351012923 -0.39978 0.01258 -0.38720 0.18940 -0.05777 0.13163 -0.68017 0.10144 -0.57872 0.70864 1.80122 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 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 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.867,-2.2914,.7184;.8788,-1.599,1.4009;1.2404,-1.8555,-.0677;-2.14,-1.3627,-.3413;-.6825,-2.6743,.4008;1.2462,.1676,3.1499;-.3876,.5972,-2.2806;-.2656,1.4633,-1.8545;2.3292,1.3471,.467;1.7038,2.0118,.1314;-1.1632,.215,-1.832;2.3501,.6704,-.2317;-1.6301,-2.8078,.1196;-1.6066,-3.4833,-.5601;-2.3842,-.4291,-.6023;-3.3272,-.4289,-.7749;.8814,.0903,2.2668;1.4944,.5891,1.6584;.0434,2.7193,-.4798;-.172,3.6521,-.5244;-.5471,2.315,.2176;1.7265,-.674,-1.4195;.9172,-.2288,-1.8019;2.266,-.9496,-2.1623;-1.4005,1.4319,1.2761;-1.8448,.7621,.7262;-.7297,.9447,1.7858; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 616.9985538245 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 2.891e-02 Time for diagonalization 0.009 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 0.029 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 4 143.9946 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0 4 1 16 2 21 3 12 3 14 4 12 5 16 6 7 6 10 6 22 7 18 8 9 8 11 8 17 9 18 10 14 11 21 12 13 14 15 14 25 16 17 16 26 18 19 18 20 20 24 21 22 21 23 24 25 24 26 -0.010678165 -686.483357446704 -0.39288 0.01126 -0.38162 0.20146 -0.06099 0.14047 -0.67487 0.09971 -0.57517 0.70441 1.79046 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 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 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 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0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 617.0386133872 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 2.891e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.019 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 4 143.9946 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0 4 1 16 2 21 3 12 3 14 4 12 5 16 6 7 6 10 6 22 7 18 8 9 8 11 8 17 9 18 10 14 11 21 12 13 14 15 14 25 16 17 16 26 18 19 18 20 20 24 21 22 21 23 24 25 24 26 -0.010680323 -686.483358332319 -0.40101 0.01269 -0.38832 0.19668 -0.05977 0.13692 -0.67072 0.09828 -0.57245 0.70515 1.79234 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 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 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.8674,-2.2906,.7174;.8786,-1.5982,1.3999;1.2392,-1.8543,-.0692;-2.1401,-1.363,-.3422;-.6819,-2.6739,.4004;1.2455,.168,3.1497;-.3861,.5978,-2.2802;-.2649,1.4639,-1.8538;2.3293,1.3471,.4672;1.7037,2.0115,.1313;-1.1621,.2151,-1.8326;2.3502,.6699,-.2311;-1.6304,-2.8073,.1216;-1.6088,-3.4844,-.5565;-2.3843,-.4294,-.6031;-3.3273,-.4288,-.7754;.8817,.0901,2.2662;1.4939,.5904,1.6584;.0427,2.7192,-.4799;-.1723,3.6521,-.5236;-.5445,2.3151,.2207;1.7286,-.6724,-1.4202;.9152,-.2324,-1.8001;2.2658,-.9488,-2.1643;-1.4005,1.4308,1.2751;-1.8448,.7611,.7252;-.7302,.9436,1.7855; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 617.0386133872 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 2.891e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.018 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 4 143.9946 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